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 2cgr_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLLESGAE LMKPGASVQI ScKATGYTFS EYWIEWVKER PGHGLEWIGE DATA SEQUENCE ILPGSGRTNY REKFKGKATF TADTSSNTAY MQLSSLTSED SAVYYcTRGY DATA SEQUENCE SSMDYWGQGT SVTVSAAKTT PPSVYPLAPG CGDTTGSSVT LGcLVKGYFP DATA SEQUENCE ESVTVTWNSG SLSSSVHTFP ALLQSGLYTM SSSVTVPSST WPSQTVTcSV DATA SEQUENCE AHPASSTTVD KKLE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.207 176.300 -0.156 0.000 0.893 1 R CA 0.000 56.034 56.100 -0.109 0.000 0.921 1 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 2 V N 2.112 121.846 119.914 -0.301 0.000 2.567 2 V HA 0.496 4.614 4.120 -0.002 0.000 0.289 2 V C 0.366 176.310 176.094 -0.250 0.000 1.049 2 V CA -0.280 61.826 62.300 -0.323 0.000 0.969 2 V CB 1.778 33.144 31.823 -0.762 0.000 0.995 2 V HN 0.368 nan 8.190 nan 0.000 0.471 3 Q N 3.128 122.872 119.800 -0.093 0.000 2.352 3 Q HA 0.519 4.857 4.340 -0.002 0.000 0.270 3 Q C -2.072 173.934 176.000 0.011 0.000 1.006 3 Q CA -0.739 55.044 55.803 -0.034 0.000 0.880 3 Q CB 2.777 31.489 28.738 -0.042 0.000 1.392 3 Q HN 0.539 nan 8.270 nan 0.000 0.401 4 L N 2.557 123.808 121.223 0.047 0.000 2.356 4 L HA 0.548 4.887 4.340 -0.002 0.000 0.277 4 L C -0.945 175.943 176.870 0.030 0.000 0.996 4 L CA -0.407 54.455 54.840 0.037 0.000 0.822 4 L CB 1.686 43.778 42.059 0.054 0.000 1.256 4 L HN 0.457 nan 8.230 nan 0.000 0.413 5 L N 3.118 124.340 121.223 -0.002 0.000 2.341 5 L HA 0.594 4.933 4.340 -0.002 0.000 0.278 5 L C -0.475 176.406 176.870 0.019 0.000 1.005 5 L CA 0.128 54.974 54.840 0.010 0.000 0.818 5 L CB 1.423 43.472 42.059 -0.016 0.000 1.259 5 L HN 0.607 nan 8.230 nan 0.000 0.418 6 E N 1.923 122.156 120.200 0.054 0.000 2.249 6 E HA 0.532 4.880 4.350 -0.002 0.000 0.263 6 E C -0.516 176.127 176.600 0.071 0.000 0.950 6 E CA -0.870 55.580 56.400 0.083 0.000 0.827 6 E CB 1.442 31.223 29.700 0.135 0.000 1.220 6 E HN 0.722 nan 8.360 nan 0.000 0.411 7 S N -0.135 115.617 115.700 0.087 0.000 2.626 7 S HA 0.373 4.841 4.470 -0.002 0.000 0.257 7 S C 0.568 175.204 174.600 0.060 0.000 1.288 7 S CA -0.698 57.542 58.200 0.068 0.000 0.980 7 S CB 0.628 63.875 63.200 0.079 0.000 0.975 7 S HN 0.609 nan 8.310 nan 0.000 0.577 8 G N -0.796 108.029 108.800 0.041 0.000 2.547 8 G HA2 0.563 4.522 3.960 -0.002 0.000 0.291 8 G HA3 0.563 4.522 3.960 -0.002 0.000 0.291 8 G C 0.054 174.971 174.900 0.027 0.000 1.211 8 G CA -0.685 44.431 45.100 0.027 0.000 0.950 8 G HN 1.134 nan 8.290 nan 0.000 0.504 9 A N -0.003 122.824 122.820 0.010 0.000 2.609 9 A HA 0.379 4.698 4.320 -0.002 0.000 0.232 9 A C 0.315 177.905 177.584 0.010 0.000 1.041 9 A CA 0.572 52.613 52.037 0.006 0.000 0.753 9 A CB 0.072 19.058 19.000 -0.023 0.000 0.966 9 A HN 0.531 nan 8.150 nan 0.000 0.510 10 E N 0.162 120.376 120.200 0.024 0.000 2.288 10 E HA 0.557 4.905 4.350 -0.002 0.000 0.268 10 E C -1.524 175.099 176.600 0.038 0.000 0.885 10 E CA -0.755 55.663 56.400 0.031 0.000 0.767 10 E CB 2.089 31.814 29.700 0.041 0.000 1.220 10 E HN 0.518 nan 8.360 nan 0.000 0.427 11 L N 2.953 124.204 121.223 0.047 0.000 2.406 11 L HA 0.466 4.805 4.340 -0.002 0.000 0.270 11 L C -1.488 175.433 176.870 0.084 0.000 0.982 11 L CA -0.218 54.669 54.840 0.079 0.000 0.843 11 L CB 1.048 43.163 42.059 0.093 0.000 1.225 11 L HN 0.394 nan 8.230 nan 0.000 0.412 12 M N 3.890 123.543 119.600 0.088 0.000 2.535 12 M HA 0.485 4.963 4.480 -0.002 0.000 0.314 12 M C -0.417 175.928 176.300 0.075 0.000 1.153 12 M CA -0.683 54.658 55.300 0.069 0.000 0.924 12 M CB 2.103 34.733 32.600 0.050 0.000 1.710 12 M HN 0.489 nan 8.290 nan 0.000 0.451 13 K N 2.291 122.725 120.400 0.056 0.000 2.185 13 K HA 0.430 4.749 4.320 -0.002 0.000 0.271 13 K C -2.509 174.114 176.600 0.038 0.000 1.013 13 K CA -1.446 54.870 56.287 0.048 0.000 0.943 13 K CB 0.733 33.253 32.500 0.034 0.000 0.998 13 K HN 0.254 nan 8.250 nan 0.000 0.468 14 P HA -0.008 nan 4.420 nan 0.000 0.262 14 P C 0.148 177.459 177.300 0.017 0.000 1.182 14 P CA 1.017 64.135 63.100 0.028 0.000 0.761 14 P CB 0.412 32.126 31.700 0.023 0.000 0.795 15 G N 1.512 110.320 108.800 0.013 0.000 2.175 15 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.244 15 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.244 15 G C 0.427 175.328 174.900 0.001 0.000 0.982 15 G CA 0.029 45.132 45.100 0.004 0.000 0.641 15 G HN 0.829 nan 8.290 nan 0.000 0.527 16 A N -0.319 122.505 122.820 0.006 0.000 2.247 16 A HA 0.958 5.276 4.320 -0.002 0.000 0.313 16 A C 0.668 178.247 177.584 -0.007 0.000 1.109 16 A CA 0.736 52.774 52.037 0.001 0.000 0.890 16 A CB 1.049 20.055 19.000 0.010 0.000 1.239 16 A HN 1.950 nan 8.150 nan 0.000 0.506 17 S N -1.358 114.333 115.700 -0.015 0.000 2.568 17 S HA 0.769 5.237 4.470 -0.002 0.000 0.293 17 S C -0.768 173.814 174.600 -0.030 0.000 1.089 17 S CA -0.388 57.794 58.200 -0.031 0.000 0.945 17 S CB 1.214 64.389 63.200 -0.041 0.000 1.077 17 S HN 1.444 nan 8.310 nan 0.000 0.485 18 V N 0.405 120.290 119.914 -0.048 0.000 2.962 18 V HA 0.715 4.834 4.120 -0.002 0.000 0.313 18 V C -0.777 175.276 176.094 -0.068 0.000 1.099 18 V CA -0.840 61.434 62.300 -0.045 0.000 0.971 18 V CB 1.431 33.225 31.823 -0.049 0.000 1.028 18 V HN 1.066 nan 8.190 nan 0.000 0.430 19 Q N 2.137 121.916 119.800 -0.034 0.000 2.310 19 Q HA 0.727 5.066 4.340 -0.002 0.000 0.270 19 Q C -1.722 174.302 176.000 0.041 0.000 1.025 19 Q CA -0.469 55.327 55.803 -0.010 0.000 0.772 19 Q CB 1.940 30.688 28.738 0.016 0.000 1.253 19 Q HN 0.822 nan 8.270 nan 0.000 0.450 20 I N 2.437 123.018 120.570 0.019 0.000 2.460 20 I HA 0.437 4.606 4.170 -0.002 0.000 0.298 20 I C -0.298 175.942 176.117 0.204 0.000 0.989 20 I CA -0.768 60.584 61.300 0.086 0.000 1.173 20 I CB 2.139 40.161 38.000 0.037 0.000 1.338 20 I HN 0.609 nan 8.210 nan 0.000 0.456 21 S N 3.471 119.288 115.700 0.195 0.000 2.638 21 S HA 0.495 4.964 4.470 -0.002 0.000 0.298 21 S C -0.744 173.937 174.600 0.134 0.000 1.111 21 S CA -0.697 57.548 58.200 0.074 0.000 1.027 21 S CB 2.007 65.198 63.200 -0.015 0.000 1.064 21 S HN 0.764 nan 8.310 nan 0.000 0.525 22 c N 2.787 121.394 118.600 0.011 0.000 3.078 22 c HA 0.451 5.020 4.570 -0.002 0.000 0.320 22 c C -0.400 173.625 174.090 -0.108 0.000 1.039 22 c CA -0.784 55.532 56.329 -0.022 0.000 1.386 22 c CB -0.878 41.563 42.510 -0.115 0.000 1.836 22 c HN 0.988 nan 8.230 nan 0.000 0.514 23 K N 3.953 124.277 120.400 -0.126 0.000 2.310 23 K HA 0.598 4.916 4.320 -0.002 0.000 0.290 23 K C 0.200 176.693 176.600 -0.179 0.000 1.077 23 K CA 0.119 56.287 56.287 -0.199 0.000 0.922 23 K CB 0.733 33.138 32.500 -0.158 0.000 1.057 23 K HN 0.824 nan 8.250 nan 0.000 0.479 24 A N 3.465 126.121 122.820 -0.275 0.000 2.301 24 A HA 0.503 4.822 4.320 -0.002 0.000 0.312 24 A C -0.362 177.010 177.584 -0.352 0.000 1.182 24 A CA -0.487 51.423 52.037 -0.212 0.000 0.826 24 A CB 0.907 19.885 19.000 -0.037 0.000 1.134 24 A HN 0.821 nan 8.150 nan 0.000 0.501 25 T N -1.761 112.625 114.554 -0.281 0.000 2.883 25 T HA 0.673 5.021 4.350 -0.002 0.000 0.301 25 T C 0.531 175.089 174.700 -0.236 0.000 1.158 25 T CA 0.088 62.022 62.100 -0.277 0.000 1.007 25 T CB 1.345 70.111 68.868 -0.171 0.000 1.186 25 T HN 2.397 nan 8.240 nan 0.000 0.499 26 G N 0.441 109.120 108.800 -0.202 0.000 2.176 26 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.232 26 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.232 26 G C -0.224 174.668 174.900 -0.012 0.000 0.986 26 G CA 0.725 45.764 45.100 -0.102 0.000 0.643 26 G HN 1.906 nan 8.290 nan 0.000 0.522 27 Y N -2.505 117.748 120.300 -0.078 0.000 2.725 27 Y HA 0.742 5.291 4.550 -0.002 0.000 0.333 27 Y C -0.156 175.767 175.900 0.038 0.000 1.242 27 Y CA -0.838 57.226 58.100 -0.060 0.000 1.059 27 Y CB 0.726 39.074 38.460 -0.188 0.000 1.306 27 Y HN 0.457 nan 8.280 nan 0.000 0.454 28 T N 2.953 117.694 114.554 0.311 0.000 2.863 28 T HA 0.120 4.469 4.350 -0.002 0.000 0.299 28 T C 0.687 175.617 174.700 0.385 0.000 0.973 28 T CA -0.227 62.014 62.100 0.236 0.000 0.994 28 T CB -0.787 68.202 68.868 0.202 0.000 0.961 28 T HN 0.612 nan 8.240 nan 0.000 0.552 29 F N 4.618 124.518 119.950 -0.083 0.000 2.063 29 F HA -0.246 4.279 4.527 -0.003 0.000 0.296 29 F C 2.380 178.283 175.800 0.171 0.000 1.093 29 F CA 2.683 60.668 58.000 -0.025 0.000 1.229 29 F CB -0.701 38.202 39.000 -0.161 0.000 0.971 29 F HN 0.683 nan 8.300 nan 0.000 0.491 30 S N -1.270 114.431 115.700 0.002 0.000 2.607 30 S HA -0.040 4.429 4.470 -0.002 0.000 0.224 30 S C 1.580 176.093 174.600 -0.146 0.000 0.969 30 S CA 0.613 58.710 58.200 -0.170 0.000 0.927 30 S CB -0.143 63.012 63.200 -0.075 0.000 0.772 30 S HN 0.613 nan 8.310 nan 0.000 0.533 31 E N -0.015 120.173 120.200 -0.020 0.000 2.489 31 E HA 0.179 4.528 4.350 -0.002 0.000 0.204 31 E C -0.999 175.388 176.600 -0.355 0.000 1.006 31 E CA -0.002 56.307 56.400 -0.151 0.000 0.936 31 E CB 0.447 30.094 29.700 -0.088 0.000 1.002 31 E HN 0.580 nan 8.360 nan 0.000 0.488 32 Y N -1.184 119.073 120.300 -0.071 0.000 2.524 32 Y HA 0.307 4.855 4.550 -0.002 0.000 0.344 32 Y C -0.347 175.409 175.900 -0.240 0.000 1.012 32 Y CA -1.046 57.024 58.100 -0.050 0.000 1.068 32 Y CB 0.750 39.168 38.460 -0.071 0.000 1.249 32 Y HN -0.104 nan 8.280 nan 0.000 0.468 33 W N 3.043 124.357 121.300 0.023 0.000 2.251 33 W HA 0.428 5.086 4.660 -0.003 0.000 0.329 33 W C -0.654 175.803 176.519 -0.104 0.000 1.234 33 W CA -0.283 57.017 57.345 -0.075 0.000 1.228 33 W CB 0.496 29.901 29.460 -0.092 0.000 1.135 33 W HN 0.092 nan 8.180 nan 0.000 0.576 34 I N 3.936 124.517 120.570 0.017 0.000 2.330 34 I HA 0.149 4.318 4.170 -0.002 0.000 0.289 34 I C 0.047 176.017 176.117 -0.245 0.000 1.001 34 I CA -1.080 60.124 61.300 -0.160 0.000 1.193 34 I CB 0.599 38.467 38.000 -0.221 0.000 1.345 34 I HN 0.345 nan 8.210 nan 0.000 0.461 35 E N 5.282 125.301 120.200 -0.302 0.000 2.277 35 E HA 0.304 4.652 4.350 -0.002 0.000 0.274 35 E C -1.305 175.018 176.600 -0.463 0.000 1.022 35 E CA -0.310 55.948 56.400 -0.237 0.000 0.853 35 E CB 1.545 31.169 29.700 -0.127 0.000 1.086 35 E HN 0.354 nan 8.360 nan 0.000 0.397 36 W N 1.294 122.403 121.300 -0.319 0.000 2.475 36 W HA 0.398 5.057 4.660 -0.002 0.000 0.320 36 W C -0.675 175.754 176.519 -0.149 0.000 1.022 36 W CA -0.588 56.621 57.345 -0.225 0.000 1.240 36 W CB 1.366 30.640 29.460 -0.310 0.000 1.328 36 W HN 0.093 nan 8.180 nan 0.000 0.439 37 V N 3.159 123.255 119.914 0.304 0.000 2.769 37 V HA 0.539 4.658 4.120 -0.002 0.000 0.312 37 V C -0.359 175.983 176.094 0.414 0.000 1.058 37 V CA -1.496 61.009 62.300 0.341 0.000 0.952 37 V CB 1.908 33.995 31.823 0.439 0.000 1.019 37 V HN 0.389 nan 8.190 nan 0.000 0.445 38 K N 2.482 123.084 120.400 0.337 0.000 2.376 38 K HA 0.542 4.861 4.320 -0.002 0.000 0.257 38 K C -0.930 175.845 176.600 0.291 0.000 0.939 38 K CA -0.482 55.922 56.287 0.196 0.000 0.809 38 K CB 1.914 34.541 32.500 0.211 0.000 1.121 38 K HN 0.853 nan 8.250 nan 0.000 0.425 39 E N 4.477 124.715 120.200 0.063 0.000 2.165 39 E HA 0.265 4.613 4.350 -0.002 0.000 0.266 39 E C -1.451 175.006 176.600 -0.238 0.000 0.889 39 E CA -0.817 55.625 56.400 0.071 0.000 0.756 39 E CB 1.379 31.189 29.700 0.185 0.000 1.131 39 E HN 0.517 nan 8.360 nan 0.000 0.411 40 R N 4.940 125.142 120.500 -0.497 0.000 2.532 40 R HA 0.366 4.705 4.340 -0.002 0.000 0.297 40 R C -2.489 173.647 176.300 -0.274 0.000 0.984 40 R CA -2.196 53.618 56.100 -0.477 0.000 0.884 40 R CB 1.468 31.329 30.300 -0.731 0.000 1.182 40 R HN 0.386 nan 8.270 nan 0.000 0.442 41 P HA -0.053 nan 4.420 nan 0.000 0.256 41 P C 0.333 177.629 177.300 -0.006 0.000 1.173 41 P CA 1.467 64.548 63.100 -0.031 0.000 0.768 41 P CB 0.888 32.583 31.700 -0.008 0.000 0.758 42 G N 3.856 112.680 108.800 0.040 0.000 2.349 42 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.213 42 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.213 42 G C 0.722 175.709 174.900 0.144 0.000 1.044 42 G CA 0.305 45.450 45.100 0.074 0.000 0.633 42 G HN 0.761 nan 8.290 nan 0.000 0.506 43 H N 2.005 121.112 119.070 0.062 0.000 2.517 43 H HA 0.490 5.044 4.556 -0.003 0.000 0.282 43 H C 1.578 176.959 175.328 0.088 0.000 1.023 43 H CA 0.705 56.799 56.048 0.076 0.000 1.169 43 H CB -0.652 29.162 29.762 0.087 0.000 1.454 43 H HN 1.712 nan 8.280 nan 0.000 0.556 44 G N 0.956 109.971 108.800 0.358 0.000 2.622 44 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.307 44 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.307 44 G C -0.443 174.682 174.900 0.374 0.000 1.226 44 G CA 0.505 45.771 45.100 0.276 0.000 0.997 44 G HN 0.464 nan 8.290 nan 0.000 0.551 45 L N 0.804 122.189 121.223 0.269 0.000 2.341 45 L HA 0.686 5.025 4.340 -0.002 0.000 0.278 45 L C -0.083 176.921 176.870 0.224 0.000 1.005 45 L CA -0.469 54.556 54.840 0.309 0.000 0.818 45 L CB 2.070 44.299 42.059 0.284 0.000 1.259 45 L HN 0.767 nan 8.230 nan 0.000 0.418 46 E N 2.628 122.980 120.200 0.254 0.000 2.216 46 E HA 0.148 4.497 4.350 -0.002 0.000 0.260 46 E C -1.428 175.346 176.600 0.289 0.000 0.880 46 E CA -0.760 55.745 56.400 0.176 0.000 0.765 46 E CB 1.173 30.857 29.700 -0.026 0.000 1.174 46 E HN 0.487 nan 8.360 nan 0.000 0.417 47 W N 7.077 128.457 121.300 0.134 0.000 2.397 47 W HA 0.139 4.797 4.660 -0.002 0.000 0.327 47 W C -0.104 176.487 176.519 0.120 0.000 1.421 47 W CA 0.082 57.495 57.345 0.114 0.000 1.288 47 W CB 0.414 29.918 29.460 0.072 0.000 1.312 47 W HN 0.690 nan 8.180 nan 0.000 0.559 48 I N 4.909 125.125 120.570 -0.591 0.000 2.556 48 I HA 0.288 4.457 4.170 -0.002 0.000 0.251 48 I C 1.527 177.106 176.117 -0.898 0.000 1.105 48 I CA 0.990 61.858 61.300 -0.720 0.000 1.436 48 I CB -0.467 37.173 38.000 -0.601 0.000 1.139 48 I HN 0.588 nan 8.210 nan 0.000 0.438 49 G N 0.719 108.701 108.800 -1.363 0.000 2.325 49 G HA2 0.402 4.360 3.960 -0.002 0.000 0.295 49 G HA3 0.402 4.360 3.960 -0.002 0.000 0.295 49 G C -1.858 172.660 174.900 -0.637 0.000 1.274 49 G CA -0.493 43.989 45.100 -1.031 0.000 0.857 49 G HN 0.234 nan 8.290 nan 0.000 0.499 50 E N -1.459 118.588 120.200 -0.256 0.000 2.375 50 E HA 0.660 5.008 4.350 -0.002 0.000 0.280 50 E C -1.907 174.804 176.600 0.185 0.000 0.972 50 E CA -0.937 55.440 56.400 -0.037 0.000 0.782 50 E CB 2.446 32.321 29.700 0.293 0.000 1.229 50 E HN 0.826 nan 8.360 nan 0.000 0.439 51 I N 2.220 122.909 120.570 0.198 0.000 2.689 51 I HA 0.457 4.626 4.170 -0.002 0.000 0.299 51 I C -1.828 174.157 176.117 -0.220 0.000 1.059 51 I CA -1.421 59.968 61.300 0.149 0.000 1.055 51 I CB 1.974 40.044 38.000 0.117 0.000 1.243 51 I HN 0.642 nan 8.210 nan 0.000 0.425 52 L N 8.987 129.814 121.223 -0.661 0.000 2.295 52 L HA 0.647 4.986 4.340 -0.002 0.000 0.281 52 L C -2.530 174.007 176.870 -0.555 0.000 1.018 52 L CA -2.032 52.149 54.840 -1.098 0.000 0.841 52 L CB 0.976 42.058 42.059 -1.627 0.000 1.218 52 L HN 0.319 nan 8.230 nan 0.000 0.424 53 P HA 0.423 nan 4.420 nan 0.000 0.271 53 P C 0.398 177.523 177.300 -0.292 0.000 1.226 53 P CA 0.399 63.270 63.100 -0.380 0.000 0.765 53 P CB 1.164 32.391 31.700 -0.789 0.000 0.835 54 G N 2.605 111.311 108.800 -0.157 0.000 2.906 54 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.196 54 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.196 54 G C 1.179 176.026 174.900 -0.089 0.000 2.215 54 G CA 0.360 45.391 45.100 -0.115 0.000 1.518 54 G HN 0.470 nan 8.290 nan 0.000 0.495 55 S N 0.951 116.575 115.700 -0.126 0.000 2.486 55 S HA 0.418 4.887 4.470 -0.002 0.000 0.220 55 S C 2.104 176.675 174.600 -0.049 0.000 1.011 55 S CA 1.538 59.693 58.200 -0.074 0.000 0.921 55 S CB 0.471 63.626 63.200 -0.074 0.000 0.785 55 S HN 2.537 nan 8.310 nan 0.000 0.517 56 G N 1.765 110.518 108.800 -0.078 0.000 2.160 56 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.251 56 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.251 56 G C 0.003 174.916 174.900 0.020 0.000 1.008 56 G CA 0.195 45.286 45.100 -0.015 0.000 0.724 56 G HN 0.732 nan 8.290 nan 0.000 0.514 57 R N 0.983 121.474 120.500 -0.015 0.000 2.298 57 R HA 0.541 4.880 4.340 -0.002 0.000 0.310 57 R C 0.645 177.064 176.300 0.199 0.000 1.068 57 R CA 0.522 56.677 56.100 0.092 0.000 0.957 57 R CB 0.433 30.802 30.300 0.115 0.000 1.003 57 R HN 0.324 nan 8.270 nan 0.000 0.454 58 T N 1.068 115.758 114.554 0.227 0.000 2.912 58 T HA 0.465 4.814 4.350 -0.002 0.000 0.288 58 T C -0.543 174.261 174.700 0.174 0.000 1.030 58 T CA -1.093 61.137 62.100 0.217 0.000 1.020 58 T CB 1.587 70.487 68.868 0.053 0.000 1.056 58 T HN 0.428 nan 8.240 nan 0.000 0.480 59 N N 1.015 119.793 118.700 0.131 0.000 2.448 59 N HA 0.433 5.172 4.740 -0.002 0.000 0.279 59 N C -1.837 173.771 175.510 0.163 0.000 1.025 59 N CA -0.506 52.659 53.050 0.192 0.000 0.898 59 N CB 1.158 39.787 38.487 0.237 0.000 1.303 59 N HN 0.613 nan 8.380 nan 0.000 0.495 60 Y N 0.216 120.682 120.300 0.276 0.000 2.377 60 Y HA 0.385 4.933 4.550 -0.002 0.000 0.339 60 Y C 0.976 177.007 175.900 0.219 0.000 1.011 60 Y CA -0.881 57.327 58.100 0.181 0.000 1.093 60 Y CB 1.450 39.968 38.460 0.096 0.000 1.201 60 Y HN 0.224 nan 8.280 nan 0.000 0.455 61 R N 2.649 123.356 120.500 0.344 0.000 2.489 61 R HA -0.023 4.315 4.340 -0.002 0.000 0.287 61 R C 1.005 177.511 176.300 0.343 0.000 1.053 61 R CA -0.142 56.225 56.100 0.446 0.000 1.036 61 R CB 0.639 31.233 30.300 0.488 0.000 0.966 61 R HN 0.826 nan 8.270 nan 0.000 0.432 62 E N 4.007 124.355 120.200 0.246 0.000 2.086 62 E HA -0.313 4.036 4.350 -0.002 0.000 0.205 62 E C 1.541 178.175 176.600 0.058 0.000 1.027 62 E CA 2.388 58.869 56.400 0.135 0.000 0.830 62 E CB -0.062 29.694 29.700 0.094 0.000 0.751 62 E HN 0.723 nan 8.360 nan 0.000 0.456 63 K N -0.363 120.047 120.400 0.016 0.000 2.281 63 K HA -0.140 4.178 4.320 -0.002 0.000 0.203 63 K C 1.587 178.001 176.600 -0.311 0.000 1.046 63 K CA 1.392 57.574 56.287 -0.175 0.000 0.938 63 K CB -0.326 32.008 32.500 -0.276 0.000 0.737 63 K HN 0.042 nan 8.250 nan 0.000 0.458 64 F N 1.636 121.595 119.950 0.015 0.000 2.727 64 F HA 0.253 4.779 4.527 -0.002 0.000 0.302 64 F C 0.208 175.908 175.800 -0.168 0.000 1.097 64 F CA -0.307 57.671 58.000 -0.037 0.000 1.330 64 F CB 0.356 39.366 39.000 0.018 0.000 1.084 64 F HN -0.242 nan 8.300 nan 0.000 0.578 65 K N 0.675 121.045 120.400 -0.051 0.000 2.412 65 K HA 0.314 4.633 4.320 -0.002 0.000 0.284 65 K C 1.122 177.593 176.600 -0.217 0.000 1.046 65 K CA 0.850 57.002 56.287 -0.225 0.000 0.999 65 K CB 0.379 32.803 32.500 -0.127 0.000 0.941 65 K HN 0.392 nan 8.250 nan 0.000 0.474 66 G N 3.123 111.735 108.800 -0.313 0.000 2.254 66 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.225 66 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.225 66 G C 0.983 175.777 174.900 -0.177 0.000 1.003 66 G CA 0.516 45.488 45.100 -0.213 0.000 0.622 66 G HN 0.612 nan 8.290 nan 0.000 0.507 67 K N 0.907 121.218 120.400 -0.147 0.000 2.121 67 K HA 0.658 4.977 4.320 -0.002 0.000 0.203 67 K C 1.412 177.949 176.600 -0.103 0.000 1.041 67 K CA 1.212 57.458 56.287 -0.069 0.000 0.969 67 K CB 0.032 32.559 32.500 0.044 0.000 0.799 67 K HN 0.805 nan 8.250 nan 0.000 0.456 68 A N 0.610 123.340 122.820 -0.150 0.000 2.306 68 A HA 0.490 4.809 4.320 -0.002 0.000 0.314 68 A C -0.980 176.329 177.584 -0.459 0.000 1.164 68 A CA -0.426 51.440 52.037 -0.285 0.000 0.822 68 A CB 1.348 20.187 19.000 -0.267 0.000 1.130 68 A HN 0.248 nan 8.150 nan 0.000 0.496 69 T N 2.849 117.142 114.554 -0.436 0.000 2.965 69 T HA 0.500 4.849 4.350 -0.002 0.000 0.306 69 T C -1.010 173.553 174.700 -0.228 0.000 0.991 69 T CA -0.095 61.815 62.100 -0.316 0.000 1.001 69 T CB -0.073 68.696 68.868 -0.165 0.000 0.984 69 T HN 0.350 nan 8.240 nan 0.000 0.446 70 F N 1.691 121.728 119.950 0.145 0.000 2.375 70 F HA 0.761 5.287 4.527 -0.002 0.000 0.333 70 F C 1.175 177.059 175.800 0.139 0.000 1.104 70 F CA -0.733 57.316 58.000 0.083 0.000 1.149 70 F CB 1.218 40.253 39.000 0.059 0.000 1.190 70 F HN 0.332 nan 8.300 nan 0.000 0.533 71 T N 0.553 115.355 114.554 0.413 0.000 2.840 71 T HA 0.775 5.123 4.350 -0.002 0.000 0.317 71 T C -1.696 173.259 174.700 0.426 0.000 1.401 71 T CA -0.675 61.622 62.100 0.328 0.000 1.028 71 T CB 1.844 70.851 68.868 0.231 0.000 1.317 71 T HN 0.862 nan 8.240 nan 0.000 0.495 72 A N 1.699 124.737 122.820 0.362 0.000 2.547 72 A HA 0.683 5.002 4.320 -0.002 0.000 0.297 72 A C -1.921 175.880 177.584 0.363 0.000 1.056 72 A CA -0.570 51.707 52.037 0.400 0.000 0.688 72 A CB 1.781 20.939 19.000 0.263 0.000 1.282 72 A HN 0.641 nan 8.150 nan 0.000 0.400 73 D N 2.118 122.765 120.400 0.412 0.000 2.453 73 D HA 0.353 4.991 4.640 -0.002 0.000 0.238 73 D C 1.319 177.782 176.300 0.271 0.000 1.088 73 D CA 0.452 54.627 54.000 0.291 0.000 0.854 73 D CB 1.555 42.531 40.800 0.293 0.000 1.076 73 D HN 0.571 nan 8.370 nan 0.000 0.533 74 T N -0.036 114.677 114.554 0.265 0.000 2.995 74 T HA -0.081 4.267 4.350 -0.002 0.000 0.269 74 T C 1.753 176.520 174.700 0.111 0.000 1.091 74 T CA 0.722 62.995 62.100 0.288 0.000 1.128 74 T CB 0.087 69.088 68.868 0.220 0.000 0.891 74 T HN 0.151 nan 8.240 nan 0.000 0.492 75 S N 2.492 118.234 115.700 0.070 0.000 2.356 75 S HA -0.100 4.368 4.470 -0.002 0.000 0.223 75 S C 2.384 176.966 174.600 -0.030 0.000 1.032 75 S CA 1.584 59.797 58.200 0.022 0.000 1.005 75 S CB -0.476 62.741 63.200 0.029 0.000 0.867 75 S HN 0.848 nan 8.310 nan 0.000 0.449 76 S N 0.644 116.317 115.700 -0.044 0.000 2.548 76 S HA 0.184 4.652 4.470 -0.002 0.000 0.215 76 S C 0.378 174.801 174.600 -0.295 0.000 0.976 76 S CA 0.085 58.217 58.200 -0.112 0.000 0.908 76 S CB -0.289 62.888 63.200 -0.039 0.000 0.781 76 S HN 0.380 nan 8.310 nan 0.000 0.519 77 N N 1.117 119.530 118.700 -0.479 0.000 2.754 77 N HA -0.118 4.621 4.740 -0.002 0.000 0.248 77 N C -1.175 173.545 175.510 -1.317 0.000 1.093 77 N CA 1.286 53.583 53.050 -1.255 0.000 0.699 77 N CB -1.919 36.073 38.487 -0.825 0.000 1.016 77 N HN 0.547 nan 8.380 nan 0.000 0.552 78 T N -0.478 113.642 114.554 -0.722 0.000 2.807 78 T HA 0.777 5.126 4.350 -0.002 0.000 0.279 78 T C 0.198 174.802 174.700 -0.160 0.000 0.993 78 T CA -0.213 61.622 62.100 -0.441 0.000 0.970 78 T CB 1.925 70.555 68.868 -0.396 0.000 0.950 78 T HN 0.328 nan 8.240 nan 0.000 0.441 79 A N 3.095 125.881 122.820 -0.057 0.000 2.312 79 A HA 0.832 5.150 4.320 -0.002 0.000 0.326 79 A C -1.428 176.180 177.584 0.041 0.000 1.172 79 A CA -0.646 51.506 52.037 0.192 0.000 0.821 79 A CB 0.573 19.763 19.000 0.318 0.000 1.166 79 A HN 0.816 nan 8.150 nan 0.000 0.493 80 Y N 0.133 120.693 120.300 0.433 0.000 2.499 80 Y HA 0.664 5.213 4.550 -0.002 0.000 0.347 80 Y C -0.052 175.920 175.900 0.121 0.000 0.987 80 Y CA -0.668 57.597 58.100 0.276 0.000 1.044 80 Y CB 2.436 40.983 38.460 0.146 0.000 1.245 80 Y HN 0.728 nan 8.280 nan 0.000 0.461 81 M N 3.364 122.920 119.600 -0.073 0.000 2.213 81 M HA 0.392 4.871 4.480 -0.002 0.000 0.286 81 M C -1.749 174.385 176.300 -0.277 0.000 1.008 81 M CA -0.415 54.648 55.300 -0.394 0.000 0.937 81 M CB 1.770 33.614 32.600 -1.260 0.000 1.600 81 M HN 0.814 nan 8.290 nan 0.000 0.450 82 Q N 3.654 123.335 119.800 -0.198 0.000 2.222 82 Q HA 0.648 4.987 4.340 -0.002 0.000 0.252 82 Q C -1.959 173.913 176.000 -0.214 0.000 0.926 82 Q CA -0.741 54.962 55.803 -0.167 0.000 0.899 82 Q CB 1.520 30.189 28.738 -0.115 0.000 1.250 82 Q HN 0.815 nan 8.270 nan 0.000 0.441 83 L N 2.265 123.379 121.223 -0.181 0.000 2.372 83 L HA 0.395 4.733 4.340 -0.002 0.000 0.273 83 L C -0.510 176.304 176.870 -0.092 0.000 0.989 83 L CA -0.035 54.712 54.840 -0.155 0.000 0.841 83 L CB 1.916 43.862 42.059 -0.189 0.000 1.225 83 L HN 0.540 nan 8.230 nan 0.000 0.414 84 S N 0.600 116.254 115.700 -0.076 0.000 2.652 84 S HA 0.392 4.861 4.470 -0.002 0.000 0.270 84 S C 0.286 174.867 174.600 -0.032 0.000 1.243 84 S CA -0.556 57.610 58.200 -0.056 0.000 0.999 84 S CB 1.069 64.229 63.200 -0.067 0.000 0.973 84 S HN 0.644 nan 8.310 nan 0.000 0.544 85 S N 1.586 117.271 115.700 -0.025 0.000 3.231 85 S HA -0.130 4.339 4.470 -0.002 0.000 0.334 85 S C -0.040 174.561 174.600 0.002 0.000 0.910 85 S CA -0.120 58.073 58.200 -0.012 0.000 1.342 85 S CB -1.228 61.962 63.200 -0.017 0.000 0.950 85 S HN 0.448 nan 8.310 nan 0.000 0.526 86 L N 1.838 123.067 121.223 0.010 0.000 2.514 86 L HA 0.264 4.602 4.340 -0.002 0.000 0.280 86 L C 1.216 178.109 176.870 0.038 0.000 1.223 86 L CA 1.240 56.099 54.840 0.032 0.000 0.864 86 L CB -0.003 42.079 42.059 0.038 0.000 1.118 86 L HN 0.511 nan 8.230 nan 0.000 0.494 87 T N 0.875 115.462 114.554 0.055 0.000 2.883 87 T HA 0.269 4.617 4.350 -0.002 0.000 0.296 87 T C 1.088 175.831 174.700 0.072 0.000 1.117 87 T CA -0.411 61.720 62.100 0.052 0.000 1.006 87 T CB 1.772 70.666 68.868 0.044 0.000 1.191 87 T HN 0.592 nan 8.240 nan 0.000 0.508 88 S N 0.895 116.633 115.700 0.063 0.000 2.400 88 S HA -0.123 4.346 4.470 -0.002 0.000 0.232 88 S C 1.702 176.350 174.600 0.080 0.000 1.025 88 S CA 1.153 59.395 58.200 0.071 0.000 0.993 88 S CB -0.224 63.008 63.200 0.053 0.000 0.808 88 S HN 0.639 nan 8.310 nan 0.000 0.478 89 E N 1.355 121.601 120.200 0.078 0.000 2.333 89 E HA -0.069 4.279 4.350 -0.002 0.000 0.198 89 E C 1.079 177.763 176.600 0.140 0.000 1.007 89 E CA 0.655 57.111 56.400 0.094 0.000 0.845 89 E CB -0.273 29.476 29.700 0.081 0.000 0.766 89 E HN 0.416 nan 8.360 nan 0.000 0.507 90 D N -0.508 119.986 120.400 0.156 0.000 2.347 90 D HA 0.015 4.653 4.640 -0.002 0.000 0.213 90 D C -0.135 176.312 176.300 0.246 0.000 0.985 90 D CA 0.297 54.441 54.000 0.240 0.000 0.879 90 D CB 0.045 40.967 40.800 0.204 0.000 0.919 90 D HN -0.091 nan 8.370 nan 0.000 0.526 91 S N 0.695 116.483 115.700 0.147 0.000 2.443 91 S HA 0.508 4.977 4.470 -0.002 0.000 0.284 91 S C 0.270 174.879 174.600 0.014 0.000 1.206 91 S CA -0.326 57.939 58.200 0.108 0.000 1.074 91 S CB 0.862 64.118 63.200 0.094 0.000 0.963 91 S HN 0.329 nan 8.310 nan 0.000 0.501 92 A N 3.291 126.073 122.820 -0.062 0.000 2.438 92 A HA 0.660 4.979 4.320 -0.002 0.000 0.301 92 A C -1.461 175.911 177.584 -0.355 0.000 1.101 92 A CA -0.676 51.197 52.037 -0.273 0.000 0.621 92 A CB 0.653 19.380 19.000 -0.456 0.000 1.350 92 A HN 0.480 nan 8.150 nan 0.000 0.496 93 V N 1.085 120.753 119.914 -0.410 0.000 2.370 93 V HA 0.474 4.593 4.120 -0.002 0.000 0.279 93 V C -1.324 174.444 176.094 -0.542 0.000 1.029 93 V CA -0.099 61.974 62.300 -0.378 0.000 0.870 93 V CB 0.592 32.212 31.823 -0.337 0.000 0.984 93 V HN 0.628 nan 8.190 nan 0.000 0.451 94 Y N 4.516 124.732 120.300 -0.140 0.000 2.330 94 Y HA 0.617 5.166 4.550 -0.002 0.000 0.336 94 Y C -0.271 175.633 175.900 0.008 0.000 1.036 94 Y CA -0.502 57.609 58.100 0.018 0.000 1.125 94 Y CB 1.217 39.752 38.460 0.124 0.000 1.194 94 Y HN 0.516 nan 8.280 nan 0.000 0.469 95 Y N 1.480 122.045 120.300 0.442 0.000 2.487 95 Y HA 0.603 5.152 4.550 -0.002 0.000 0.337 95 Y C 0.026 176.015 175.900 0.147 0.000 1.076 95 Y CA -1.536 56.764 58.100 0.334 0.000 1.115 95 Y CB 1.543 40.269 38.460 0.443 0.000 1.235 95 Y HN 0.715 nan 8.280 nan 0.000 0.468 96 c N 0.084 118.697 118.600 0.022 0.000 2.507 96 c HA 0.965 5.534 4.570 -0.002 0.000 0.319 96 c C -0.060 173.829 174.090 -0.336 0.000 1.208 96 c CA -0.549 55.411 56.329 -0.614 0.000 1.619 96 c CB 0.684 42.539 42.510 -1.092 0.000 2.230 96 c HN 0.988 nan 8.230 nan 0.000 0.492 97 T N 0.838 115.099 114.554 -0.489 0.000 2.865 97 T HA 0.613 4.962 4.350 -0.002 0.000 0.294 97 T C -0.907 173.585 174.700 -0.347 0.000 1.119 97 T CA -0.582 61.213 62.100 -0.508 0.000 1.007 97 T CB 1.722 69.894 68.868 -1.161 0.000 1.225 97 T HN 1.115 nan 8.240 nan 0.000 0.515 98 R N 0.015 120.371 120.500 -0.240 0.000 2.457 98 R HA 0.693 5.032 4.340 -0.002 0.000 0.284 98 R C -0.188 176.050 176.300 -0.103 0.000 1.024 98 R CA -0.372 55.641 56.100 -0.145 0.000 1.025 98 R CB 0.957 31.135 30.300 -0.203 0.000 1.063 98 R HN 0.980 nan 8.270 nan 0.000 0.493 99 G N 1.442 110.279 108.800 0.062 0.000 2.719 99 G HA2 0.360 4.318 3.960 -0.002 0.000 0.298 99 G HA3 0.360 4.318 3.960 -0.002 0.000 0.298 99 G C -1.813 173.305 174.900 0.364 0.000 1.411 99 G CA -0.282 44.904 45.100 0.143 0.000 0.991 99 G HN 0.702 nan 8.290 nan 0.000 0.509 100 Y N 0.967 121.351 120.300 0.140 0.000 3.312 100 Y HA 0.279 4.828 4.550 -0.002 0.000 0.180 100 Y C 2.121 178.015 175.900 -0.010 0.000 0.891 100 Y CA 1.217 59.394 58.100 0.128 0.000 1.762 100 Y CB 0.798 39.343 38.460 0.141 0.000 1.441 100 Y HN 0.729 nan 8.280 nan 0.000 0.362 101 S N -0.878 114.945 115.700 0.204 0.000 2.733 101 S HA 0.511 4.979 4.470 -0.002 0.000 0.247 101 S C -0.147 174.451 174.600 -0.003 0.000 1.043 101 S CA 0.042 58.268 58.200 0.043 0.000 1.066 101 S CB 0.589 63.856 63.200 0.113 0.000 1.045 101 S HN 0.129 nan 8.310 nan 0.000 0.586 102 S N 0.657 116.367 115.700 0.016 0.000 2.638 102 S HA 0.608 5.077 4.470 -0.002 0.000 0.274 102 S C -1.269 173.300 174.600 -0.053 0.000 1.157 102 S CA -0.794 57.393 58.200 -0.022 0.000 0.826 102 S CB 1.572 64.765 63.200 -0.011 0.000 1.139 102 S HN 0.394 nan 8.310 nan 0.000 0.474 103 M N 2.855 122.403 119.600 -0.086 0.000 2.268 103 M HA 0.228 4.707 4.480 -0.002 0.000 0.340 103 M C -0.232 175.992 176.300 -0.126 0.000 1.099 103 M CA -0.462 54.700 55.300 -0.229 0.000 1.053 103 M CB 0.514 32.859 32.600 -0.424 0.000 1.284 103 M HN 0.658 nan 8.290 nan 0.000 0.410 104 D N 0.722 121.027 120.400 -0.158 0.000 2.289 104 D HA -0.080 4.559 4.640 -0.002 0.000 0.207 104 D C -0.424 175.579 176.300 -0.496 0.000 0.966 104 D CA 1.099 54.929 54.000 -0.283 0.000 0.868 104 D CB 0.122 40.708 40.800 -0.357 0.000 0.943 104 D HN 0.299 nan 8.370 nan 0.000 0.514 105 Y N -0.923 119.383 120.300 0.010 0.000 2.354 105 Y HA 0.410 4.959 4.550 -0.002 0.000 0.330 105 Y C -1.015 174.937 175.900 0.087 0.000 1.011 105 Y CA -1.335 56.819 58.100 0.089 0.000 1.099 105 Y CB 1.189 39.640 38.460 -0.013 0.000 1.179 105 Y HN -0.216 nan 8.280 nan 0.000 0.442 106 W N 1.505 122.834 121.300 0.048 0.000 2.578 106 W HA 0.723 5.382 4.660 -0.002 0.000 0.346 106 W C 0.600 177.150 176.519 0.052 0.000 1.075 106 W CA -1.099 56.245 57.345 -0.003 0.000 1.233 106 W CB 1.173 30.559 29.460 -0.122 0.000 1.358 106 W HN 0.687 nan 8.180 nan 0.000 0.574 107 G N 0.986 109.976 108.800 0.316 0.000 2.588 107 G HA2 0.182 4.141 3.960 -0.002 0.000 0.278 107 G HA3 0.182 4.141 3.960 -0.002 0.000 0.278 107 G C 0.685 175.789 174.900 0.339 0.000 1.307 107 G CA -0.320 44.931 45.100 0.250 0.000 1.016 107 G HN 0.531 nan 8.290 nan 0.000 0.503 108 Q N -0.604 119.347 119.800 0.252 0.000 2.331 108 Q HA 0.257 4.595 4.340 -0.002 0.000 0.203 108 Q C 0.794 176.961 176.000 0.279 0.000 0.944 108 Q CA 1.106 57.053 55.803 0.240 0.000 0.892 108 Q CB 0.024 28.842 28.738 0.134 0.000 0.983 108 Q HN 1.801 nan 8.270 nan 0.000 0.482 109 G N 0.183 109.115 108.800 0.219 0.000 2.885 109 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.685 109 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.685 109 G C -1.014 173.880 174.900 -0.010 0.000 1.216 109 G CA -0.332 44.724 45.100 -0.074 0.000 0.790 109 G HN 0.129 nan 8.290 nan 0.000 0.631 110 T N 1.989 116.540 114.554 -0.005 0.000 2.847 110 T HA 0.628 4.977 4.350 -0.002 0.000 0.291 110 T C 0.262 175.008 174.700 0.077 0.000 0.998 110 T CA -0.293 61.852 62.100 0.075 0.000 0.967 110 T CB 1.478 70.444 68.868 0.163 0.000 0.954 110 T HN 0.755 nan 8.240 nan 0.000 0.441 111 S N 2.419 118.139 115.700 0.034 0.000 2.513 111 S HA 0.512 4.980 4.470 -0.002 0.000 0.276 111 S C 0.039 174.689 174.600 0.084 0.000 1.254 111 S CA -0.630 57.587 58.200 0.030 0.000 1.053 111 S CB 0.695 63.884 63.200 -0.018 0.000 0.958 111 S HN 0.501 nan 8.310 nan 0.000 0.491 112 V N 3.782 123.781 119.914 0.142 0.000 2.487 112 V HA 0.468 4.587 4.120 -0.002 0.000 0.298 112 V C -0.101 176.068 176.094 0.124 0.000 1.028 112 V CA -0.576 61.818 62.300 0.156 0.000 0.860 112 V CB 2.083 34.058 31.823 0.253 0.000 0.991 112 V HN 0.872 nan 8.190 nan 0.000 0.427 113 T N 4.171 118.783 114.554 0.097 0.000 2.815 113 T HA 0.418 4.766 4.350 -0.002 0.000 0.289 113 T C -0.579 174.201 174.700 0.134 0.000 1.000 113 T CA -0.294 61.870 62.100 0.107 0.000 0.958 113 T CB 1.478 70.388 68.868 0.070 0.000 0.944 113 T HN 0.582 nan 8.240 nan 0.000 0.442 114 V N 3.284 123.283 119.914 0.140 0.000 2.347 114 V HA 0.876 4.994 4.120 -0.002 0.000 0.280 114 V C -0.463 175.716 176.094 0.142 0.000 1.021 114 V CA 0.063 62.439 62.300 0.126 0.000 0.847 114 V CB 0.996 32.879 31.823 0.100 0.000 0.990 114 V HN 0.842 nan 8.190 nan 0.000 0.444 115 S N 4.266 120.058 115.700 0.152 0.000 2.565 115 S HA 0.783 5.252 4.470 -0.002 0.000 0.269 115 S C 0.451 175.098 174.600 0.078 0.000 1.153 115 S CA 0.096 58.374 58.200 0.131 0.000 0.835 115 S CB 1.967 65.317 63.200 0.249 0.000 1.122 115 S HN 1.548 nan 8.310 nan 0.000 0.462 116 A N 1.367 124.192 122.820 0.008 0.000 2.267 116 A HA 0.706 5.024 4.320 -0.002 0.000 0.213 116 A C 0.983 178.533 177.584 -0.056 0.000 1.192 116 A CA 0.603 52.633 52.037 -0.012 0.000 0.851 116 A CB -0.557 18.428 19.000 -0.025 0.000 0.881 116 A HN 1.320 nan 8.150 nan 0.000 0.494 117 A N 0.883 123.611 122.820 -0.153 0.000 2.520 117 A HA 0.435 4.753 4.320 -0.002 0.000 0.245 117 A C 0.291 177.796 177.584 -0.132 0.000 1.072 117 A CA -0.067 51.779 52.037 -0.319 0.000 0.761 117 A CB -0.067 18.374 19.000 -0.932 0.000 1.004 117 A HN 0.385 nan 8.150 nan 0.000 0.499 118 K N 1.046 121.406 120.400 -0.068 0.000 2.230 118 K HA 0.324 4.643 4.320 -0.002 0.000 0.253 118 K C 0.393 177.105 176.600 0.187 0.000 1.008 118 K CA 0.342 56.664 56.287 0.058 0.000 0.910 118 K CB 0.333 32.856 32.500 0.037 0.000 0.994 118 K HN 0.679 nan 8.250 nan 0.000 0.495 119 T N 1.554 116.245 114.554 0.228 0.000 2.884 119 T HA 0.278 4.627 4.350 -0.002 0.000 0.298 119 T C -0.379 174.481 174.700 0.267 0.000 0.998 119 T CA -0.398 61.886 62.100 0.308 0.000 1.124 119 T CB 0.547 69.540 68.868 0.208 0.000 0.931 119 T HN 0.451 nan 8.240 nan 0.000 0.531 120 T N 4.925 119.687 114.554 0.347 0.000 2.921 120 T HA 0.468 4.816 4.350 -0.002 0.000 0.297 120 T C -2.777 172.064 174.700 0.236 0.000 1.013 120 T CA -1.370 60.878 62.100 0.246 0.000 0.990 120 T CB 1.938 70.921 68.868 0.192 0.000 1.023 120 T HN 0.229 nan 8.240 nan 0.000 0.447 121 P HA 0.354 nan 4.420 nan 0.000 0.274 121 P C -2.486 174.801 177.300 -0.021 0.000 1.237 121 P CA -1.497 61.661 63.100 0.097 0.000 0.793 121 P CB 0.026 31.783 31.700 0.096 0.000 0.977 122 P HA 0.200 nan 4.420 nan 0.000 0.281 122 P C -0.904 176.322 177.300 -0.122 0.000 1.264 122 P CA -0.395 62.645 63.100 -0.101 0.000 0.824 122 P CB 0.934 32.483 31.700 -0.252 0.000 1.092 123 S N 0.220 115.817 115.700 -0.172 0.000 2.438 123 S HA 0.359 4.827 4.470 -0.002 0.000 0.316 123 S C -0.089 174.135 174.600 -0.626 0.000 1.084 123 S CA -0.533 57.452 58.200 -0.358 0.000 1.107 123 S CB 0.331 63.330 63.200 -0.335 0.000 0.981 123 S HN 0.157 nan 8.310 nan 0.000 0.466 124 V N 5.061 124.653 119.914 -0.536 0.000 2.427 124 V HA 0.479 4.597 4.120 -0.002 0.000 0.286 124 V C -1.222 174.612 176.094 -0.433 0.000 1.034 124 V CA -0.563 61.483 62.300 -0.423 0.000 0.893 124 V CB 0.702 32.392 31.823 -0.222 0.000 0.982 124 V HN 0.739 nan 8.190 nan 0.000 0.452 125 Y N 5.315 125.627 120.300 0.020 0.000 2.391 125 Y HA 0.518 5.067 4.550 -0.002 0.000 0.341 125 Y C -2.249 173.681 175.900 0.050 0.000 0.965 125 Y CA -3.290 54.831 58.100 0.035 0.000 1.067 125 Y CB 1.985 40.469 38.460 0.040 0.000 1.199 125 Y HN 0.433 nan 8.280 nan 0.000 0.450 126 P HA 0.261 nan 4.420 nan 0.000 0.275 126 P C -0.956 176.447 177.300 0.172 0.000 1.228 126 P CA -0.070 63.138 63.100 0.179 0.000 0.786 126 P CB 1.581 33.380 31.700 0.166 0.000 0.927 127 L N 1.988 123.309 121.223 0.163 0.000 2.372 127 L HA 0.664 5.003 4.340 -0.002 0.000 0.273 127 L C 0.098 177.016 176.870 0.079 0.000 0.989 127 L CA -0.676 54.235 54.840 0.118 0.000 0.841 127 L CB 1.766 43.895 42.059 0.117 0.000 1.225 127 L HN 0.413 nan 8.230 nan 0.000 0.414 128 A N 4.679 127.544 122.820 0.074 0.000 2.380 128 A HA 0.976 5.295 4.320 -0.002 0.000 0.315 128 A C -2.481 175.134 177.584 0.052 0.000 1.101 128 A CA -1.246 50.824 52.037 0.056 0.000 0.771 128 A CB 1.106 20.208 19.000 0.171 0.000 1.287 128 A HN 0.500 nan 8.150 nan 0.000 0.436 129 P HA 0.360 nan 4.420 nan 0.000 0.272 129 P C 0.309 177.650 177.300 0.068 0.000 1.223 129 P CA 0.168 63.293 63.100 0.042 0.000 0.784 129 P CB 0.793 32.515 31.700 0.035 0.000 0.923 130 G N 0.174 109.002 108.800 0.047 0.000 2.557 130 G HA2 0.250 4.209 3.960 -0.002 0.000 0.292 130 G HA3 0.250 4.209 3.960 -0.002 0.000 0.292 130 G C -0.493 174.434 174.900 0.046 0.000 1.237 130 G CA -0.618 44.510 45.100 0.046 0.000 0.978 130 G HN 0.748 nan 8.290 nan 0.000 0.498 131 C N -0.302 119.022 119.300 0.039 0.000 2.642 131 C HA 0.459 4.918 4.460 -0.002 0.000 0.420 131 C C 1.743 176.750 174.990 0.028 0.000 1.349 131 C CA 1.356 60.395 59.018 0.035 0.000 1.821 131 C CB -0.880 26.877 27.740 0.027 0.000 2.637 131 C HN 1.934 nan 8.230 nan 0.000 0.605 132 G N 4.837 113.654 108.800 0.028 0.000 2.147 132 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.244 132 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.244 132 G C -0.103 174.810 174.900 0.022 0.000 1.005 132 G CA 0.684 45.797 45.100 0.022 0.000 0.713 132 G HN 0.774 nan 8.290 nan 0.000 0.515 133 D N -0.143 120.274 120.400 0.029 0.000 2.818 133 D HA 0.239 4.878 4.640 -0.002 0.000 0.250 133 D C 1.433 177.750 176.300 0.028 0.000 1.496 133 D CA 1.068 55.084 54.000 0.025 0.000 1.192 133 D CB -0.720 40.096 40.800 0.027 0.000 0.963 133 D HN 0.209 nan 8.370 nan 0.000 0.259 134 T N 0.825 115.402 114.554 0.039 0.000 2.946 134 T HA 0.449 4.798 4.350 -0.002 0.000 0.311 134 T C -0.051 174.676 174.700 0.046 0.000 1.063 134 T CA 0.374 62.499 62.100 0.043 0.000 1.139 134 T CB 0.514 69.417 68.868 0.059 0.000 0.994 134 T HN 0.070 nan 8.240 nan 0.000 0.547 135 T N 0.578 115.154 114.554 0.037 0.000 2.775 135 T HA 0.657 5.005 4.350 -0.002 0.000 0.320 135 T C -0.200 174.516 174.700 0.027 0.000 1.597 135 T CA -0.127 61.994 62.100 0.035 0.000 1.022 135 T CB 1.795 70.679 68.868 0.026 0.000 1.485 135 T HN 1.195 nan 8.240 nan 0.000 0.494 136 G N 0.429 109.245 108.800 0.026 0.000 2.355 136 G HA2 0.173 4.132 3.960 -0.002 0.000 0.619 136 G HA3 0.173 4.132 3.960 -0.002 0.000 0.619 136 G C 0.524 175.437 174.900 0.022 0.000 1.337 136 G CA 0.095 45.206 45.100 0.019 0.000 0.993 136 G HN 0.827 nan 8.290 nan 0.000 0.599 137 S N -0.641 115.068 115.700 0.015 0.000 2.423 137 S HA 0.250 4.719 4.470 -0.002 0.000 0.231 137 S C 1.285 175.894 174.600 0.015 0.000 1.014 137 S CA 1.569 59.778 58.200 0.015 0.000 0.965 137 S CB -0.267 62.938 63.200 0.009 0.000 0.785 137 S HN 1.837 nan 8.310 nan 0.000 0.495 138 S N 0.013 115.717 115.700 0.007 0.000 2.595 138 S HA 0.747 5.215 4.470 -0.002 0.000 0.281 138 S C -1.001 173.588 174.600 -0.019 0.000 1.117 138 S CA -0.921 57.274 58.200 -0.007 0.000 0.873 138 S CB 2.047 65.233 63.200 -0.025 0.000 1.108 138 S HN -0.042 nan 8.310 nan 0.000 0.477 139 V N 1.471 121.353 119.914 -0.053 0.000 2.588 139 V HA 0.589 4.707 4.120 -0.002 0.000 0.304 139 V C -0.317 175.662 176.094 -0.192 0.000 1.042 139 V CA -0.543 61.696 62.300 -0.103 0.000 0.877 139 V CB 1.888 33.647 31.823 -0.107 0.000 0.996 139 V HN 1.049 nan 8.190 nan 0.000 0.425 140 T N 6.305 120.754 114.554 -0.175 0.000 2.795 140 T HA 0.694 5.042 4.350 -0.002 0.000 0.282 140 T C -0.519 174.030 174.700 -0.253 0.000 0.980 140 T CA -0.397 61.587 62.100 -0.194 0.000 1.012 140 T CB 1.045 69.852 68.868 -0.102 0.000 0.936 140 T HN 0.224 nan 8.240 nan 0.000 0.457 141 L N 1.509 122.536 121.223 -0.326 0.000 2.257 141 L HA 0.975 5.313 4.340 -0.002 0.000 0.257 141 L C 0.610 177.392 176.870 -0.145 0.000 1.033 141 L CA -0.651 54.018 54.840 -0.285 0.000 0.835 141 L CB 1.569 43.369 42.059 -0.432 0.000 1.398 141 L HN 0.896 nan 8.230 nan 0.000 0.429 142 G N -0.887 107.977 108.800 0.107 0.000 2.559 142 G HA2 0.546 4.505 3.960 -0.002 0.000 0.291 142 G HA3 0.546 4.505 3.960 -0.002 0.000 0.291 142 G C -2.213 172.971 174.900 0.473 0.000 1.424 142 G CA -0.303 45.019 45.100 0.369 0.000 0.786 142 G HN 0.574 nan 8.290 nan 0.000 0.485 143 c N -0.351 118.498 118.600 0.415 0.000 2.609 143 c HA 0.672 5.241 4.570 -0.002 0.000 0.313 143 c C -0.516 173.662 174.090 0.146 0.000 1.175 143 c CA -0.562 55.874 56.329 0.177 0.000 1.434 143 c CB 0.923 43.389 42.510 -0.073 0.000 2.005 143 c HN 0.779 nan 8.230 nan 0.000 0.471 144 L N 4.553 125.850 121.223 0.122 0.000 2.277 144 L HA 0.600 4.938 4.340 -0.002 0.000 0.284 144 L C -0.519 176.362 176.870 0.019 0.000 1.028 144 L CA 0.191 55.105 54.840 0.122 0.000 0.835 144 L CB 0.827 43.012 42.059 0.209 0.000 1.215 144 L HN 0.530 nan 8.230 nan 0.000 0.425 145 V N 5.727 125.658 119.914 0.027 0.000 2.368 145 V HA 0.404 4.523 4.120 -0.002 0.000 0.266 145 V C 0.133 176.290 176.094 0.106 0.000 1.045 145 V CA -0.429 61.856 62.300 -0.026 0.000 0.899 145 V CB 0.722 32.505 31.823 -0.066 0.000 1.006 145 V HN 0.778 nan 8.190 nan 0.000 0.470 146 K N 3.568 123.992 120.400 0.041 0.000 2.426 146 K HA 0.669 4.987 4.320 -0.002 0.000 0.251 146 K C 0.518 177.195 176.600 0.127 0.000 0.941 146 K CA 0.036 56.398 56.287 0.126 0.000 0.808 146 K CB 1.981 34.553 32.500 0.120 0.000 1.265 146 K HN 0.834 nan 8.250 nan 0.000 0.432 147 G N 2.388 111.253 108.800 0.108 0.000 2.225 147 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.264 147 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.264 147 G C -0.704 174.263 174.900 0.111 0.000 1.060 147 G CA 0.971 46.114 45.100 0.070 0.000 0.833 147 G HN 0.650 nan 8.290 nan 0.000 0.498 148 Y N -2.276 118.037 120.300 0.022 0.000 2.596 148 Y HA 0.898 5.446 4.550 -0.003 0.000 0.326 148 Y C -0.330 175.707 175.900 0.227 0.000 1.167 148 Y CA -3.137 54.933 58.100 -0.049 0.000 1.246 148 Y CB 1.357 39.551 38.460 -0.442 0.000 1.347 148 Y HN 0.488 nan 8.280 nan 0.000 0.515 149 F N 1.775 121.868 119.950 0.239 0.000 2.680 149 F HA 0.458 4.984 4.527 -0.002 0.000 0.315 149 F C -2.948 173.099 175.800 0.412 0.000 1.099 149 F CA -1.778 56.408 58.000 0.309 0.000 1.033 149 F CB 1.831 40.927 39.000 0.160 0.000 1.285 149 F HN 0.459 nan 8.300 nan 0.000 0.457 150 P HA 0.154 nan 4.420 nan 0.000 0.297 150 P C -0.839 176.316 177.300 -0.242 0.000 1.303 150 P CA -0.131 62.435 63.100 -0.889 0.000 0.753 150 P CB 0.667 32.022 31.700 -0.574 0.000 1.281 151 E N -0.417 119.531 120.200 -0.419 0.000 2.422 151 E HA 0.195 4.543 4.350 -0.002 0.000 0.260 151 E C -0.717 175.828 176.600 -0.092 0.000 1.108 151 E CA 0.571 56.742 56.400 -0.382 0.000 0.943 151 E CB -0.300 29.092 29.700 -0.513 0.000 0.961 151 E HN 0.409 nan 8.360 nan 0.000 0.443 152 S N -0.100 115.578 115.700 -0.037 0.000 3.336 152 S HA -0.074 4.395 4.470 -0.002 0.000 0.759 152 S C -1.230 173.365 174.600 -0.008 0.000 0.608 152 S CA 0.189 58.372 58.200 -0.030 0.000 1.491 152 S CB -0.740 62.422 63.200 -0.065 0.000 0.999 152 S HN 0.424 nan 8.310 nan 0.000 0.929 153 V N 4.765 124.620 119.914 -0.098 0.000 2.789 153 V HA 0.787 4.906 4.120 -0.002 0.000 0.311 153 V C 0.047 176.055 176.094 -0.143 0.000 1.073 153 V CA -0.276 61.904 62.300 -0.201 0.000 0.921 153 V CB 2.656 34.120 31.823 -0.597 0.000 1.009 153 V HN 0.816 nan 8.190 nan 0.000 0.426 154 T N 4.356 118.834 114.554 -0.128 0.000 2.792 154 T HA 0.520 4.869 4.350 -0.002 0.000 0.280 154 T C -0.847 173.773 174.700 -0.133 0.000 0.990 154 T CA -0.334 61.704 62.100 -0.103 0.000 0.960 154 T CB 1.524 70.343 68.868 -0.081 0.000 0.939 154 T HN 0.548 nan 8.240 nan 0.000 0.439 155 V N 4.144 123.978 119.914 -0.134 0.000 2.444 155 V HA 0.677 4.795 4.120 -0.002 0.000 0.294 155 V C -0.593 175.371 176.094 -0.216 0.000 1.022 155 V CA -0.092 62.082 62.300 -0.211 0.000 0.850 155 V CB 1.488 33.177 31.823 -0.224 0.000 0.992 155 V HN 0.983 nan 8.190 nan 0.000 0.426 156 T N 6.155 120.550 114.554 -0.265 0.000 2.888 156 T HA 0.556 4.904 4.350 -0.002 0.000 0.284 156 T C -1.189 173.330 174.700 -0.302 0.000 1.017 156 T CA -0.106 61.888 62.100 -0.177 0.000 1.022 156 T CB 1.324 70.143 68.868 -0.082 0.000 1.013 156 T HN 0.722 nan 8.240 nan 0.000 0.465 157 W N 2.027 123.316 121.300 -0.018 0.000 2.475 157 W HA 0.449 5.108 4.660 -0.002 0.000 0.317 157 W C -0.071 176.446 176.519 -0.004 0.000 1.046 157 W CA -0.685 56.654 57.345 -0.011 0.000 1.215 157 W CB 0.611 30.060 29.460 -0.019 0.000 1.335 157 W HN 0.564 nan 8.180 nan 0.000 0.471 158 N N 2.368 121.202 118.700 0.224 0.000 2.936 158 N HA 0.236 4.974 4.740 -0.002 0.000 0.243 158 N C -0.601 175.012 175.510 0.172 0.000 1.149 158 N CA -0.414 52.724 53.050 0.146 0.000 0.914 158 N CB 0.776 39.311 38.487 0.081 0.000 1.179 158 N HN 0.209 nan 8.380 nan 0.000 0.502 159 S N -0.842 114.958 115.700 0.166 0.000 2.669 159 S HA 0.422 4.891 4.470 -0.002 0.000 0.270 159 S C 1.640 176.305 174.600 0.109 0.000 1.225 159 S CA -0.648 57.637 58.200 0.143 0.000 0.991 159 S CB 1.218 64.470 63.200 0.086 0.000 0.987 159 S HN 0.440 nan 8.310 nan 0.000 0.552 160 G N 0.569 109.438 108.800 0.114 0.000 2.545 160 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.217 160 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.217 160 G C 0.831 175.768 174.900 0.062 0.000 1.218 160 G CA 1.313 46.465 45.100 0.087 0.000 0.787 160 G HN 0.685 nan 8.290 nan 0.000 0.571 161 S N -1.684 114.048 115.700 0.054 0.000 5.461 161 S HA 0.237 4.706 4.470 -0.002 0.000 0.132 161 S C -0.442 174.172 174.600 0.023 0.000 1.056 161 S CA -0.657 57.564 58.200 0.035 0.000 1.361 161 S CB -0.353 62.865 63.200 0.030 0.000 2.077 161 S HN 0.108 nan 8.310 nan 0.000 0.692 162 L N 2.498 123.733 121.223 0.020 0.000 2.490 162 L HA 0.544 4.883 4.340 -0.002 0.000 0.274 162 L C 0.666 177.531 176.870 -0.008 0.000 1.201 162 L CA 1.158 56.001 54.840 0.005 0.000 0.869 162 L CB 1.005 43.069 42.059 0.009 0.000 1.123 162 L HN 0.587 nan 8.230 nan 0.000 0.484 163 S N 1.333 117.014 115.700 -0.032 0.000 6.442 163 S HA 0.203 4.672 4.470 -0.002 0.000 0.141 163 S C 0.354 174.897 174.600 -0.095 0.000 1.442 163 S CA 0.933 59.091 58.200 -0.070 0.000 0.962 163 S CB -0.774 62.386 63.200 -0.067 0.000 1.474 163 S HN 1.092 nan 8.310 nan 0.000 0.517 164 S N 0.486 116.122 115.700 -0.106 0.000 3.949 164 S HA -0.224 4.245 4.470 -0.002 0.000 0.626 164 S C 0.530 175.016 174.600 -0.190 0.000 2.168 164 S CA 2.799 60.925 58.200 -0.123 0.000 4.124 164 S CB -2.062 61.084 63.200 -0.091 0.000 0.220 164 S HN 2.337 nan 8.310 nan 0.000 0.750 165 S N -0.749 114.835 115.700 -0.193 0.000 3.521 165 S HA -0.167 4.302 4.470 -0.002 0.000 0.362 165 S C -0.104 174.289 174.600 -0.346 0.000 1.044 165 S CA 0.650 58.703 58.200 -0.246 0.000 1.091 165 S CB -1.698 61.410 63.200 -0.153 0.000 0.908 165 S HN 1.145 nan 8.310 nan 0.000 0.473 166 V N 1.094 120.798 119.914 -0.351 0.000 2.607 166 V HA 0.442 4.561 4.120 -0.002 0.000 0.289 166 V C 0.359 176.212 176.094 -0.401 0.000 1.053 166 V CA -0.171 61.946 62.300 -0.305 0.000 0.996 166 V CB 1.254 32.991 31.823 -0.143 0.000 0.995 166 V HN 0.532 nan 8.190 nan 0.000 0.476 167 H N 0.795 119.777 119.070 -0.148 0.000 2.771 167 H HA 0.593 5.147 4.556 -0.003 0.000 0.361 167 H C -0.576 174.523 175.328 -0.381 0.000 1.108 167 H CA -0.448 55.419 56.048 -0.302 0.000 1.201 167 H CB 1.929 31.463 29.762 -0.379 0.000 1.681 167 H HN 0.655 nan 8.280 nan 0.000 0.534 168 T N 3.477 117.835 114.554 -0.326 0.000 2.812 168 T HA 0.376 4.724 4.350 -0.002 0.000 0.282 168 T C -0.842 173.605 174.700 -0.423 0.000 0.990 168 T CA -0.715 61.241 62.100 -0.239 0.000 0.960 168 T CB 0.457 69.291 68.868 -0.056 0.000 0.948 168 T HN 0.208 nan 8.240 nan 0.000 0.438 169 F N 2.915 122.928 119.950 0.105 0.000 2.420 169 F HA 0.460 4.986 4.527 -0.002 0.000 0.342 169 F C -2.001 173.847 175.800 0.079 0.000 1.113 169 F CA -2.688 55.361 58.000 0.081 0.000 1.059 169 F CB 0.462 39.504 39.000 0.071 0.000 1.128 169 F HN 0.302 nan 8.300 nan 0.000 0.475 170 P HA 0.082 nan 4.420 nan 0.000 0.265 170 P C -0.695 176.712 177.300 0.177 0.000 1.187 170 P CA -0.053 63.135 63.100 0.147 0.000 0.766 170 P CB 0.494 32.269 31.700 0.126 0.000 0.820 171 A N 3.394 126.308 122.820 0.158 0.000 2.351 171 A HA 0.521 4.839 4.320 -0.002 0.000 0.257 171 A C -0.304 177.421 177.584 0.236 0.000 1.087 171 A CA -0.082 52.079 52.037 0.207 0.000 0.798 171 A CB -0.131 18.971 19.000 0.170 0.000 1.033 171 A HN 0.518 nan 8.150 nan 0.000 0.488 172 L N 0.670 122.040 121.223 0.245 0.000 2.309 172 L HA 0.451 4.789 4.340 -0.002 0.000 0.261 172 L C -1.088 175.839 176.870 0.095 0.000 1.021 172 L CA -1.124 53.819 54.840 0.172 0.000 0.823 172 L CB 1.824 43.938 42.059 0.093 0.000 1.366 172 L HN 0.531 nan 8.230 nan 0.000 0.423 173 L N 2.034 123.223 121.223 -0.057 0.000 2.275 173 L HA 0.418 4.757 4.340 -0.002 0.000 0.288 173 L C -0.474 176.309 176.870 -0.145 0.000 1.046 173 L CA 0.336 55.015 54.840 -0.268 0.000 0.805 173 L CB 1.102 42.971 42.059 -0.316 0.000 1.193 173 L HN 0.554 nan 8.230 nan 0.000 0.426 174 Q N 2.664 122.372 119.800 -0.152 0.000 2.275 174 Q HA 0.294 4.633 4.340 -0.002 0.000 0.266 174 Q C -0.242 175.699 176.000 -0.099 0.000 1.002 174 Q CA -0.287 55.463 55.803 -0.087 0.000 0.761 174 Q CB 1.264 29.975 28.738 -0.045 0.000 1.255 174 Q HN 0.757 nan 8.270 nan 0.000 0.446 175 S N 2.659 118.307 115.700 -0.086 0.000 3.581 175 S HA -0.252 4.217 4.470 -0.002 0.000 0.354 175 S C 0.762 175.291 174.600 -0.120 0.000 1.059 175 S CA 1.161 59.310 58.200 -0.084 0.000 1.060 175 S CB -1.583 61.582 63.200 -0.058 0.000 0.908 175 S HN 1.288 nan 8.310 nan 0.000 0.475 176 G N -1.044 107.660 108.800 -0.161 0.000 2.148 176 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 176 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 176 G C -0.160 174.586 174.900 -0.257 0.000 0.981 176 G CA 0.467 45.435 45.100 -0.219 0.000 0.670 176 G HN 0.758 nan 8.290 nan 0.000 0.528 177 L N -1.605 119.484 121.223 -0.224 0.000 2.415 177 L HA 0.673 5.011 4.340 -0.002 0.000 0.256 177 L C -0.127 176.571 176.870 -0.287 0.000 1.010 177 L CA -1.603 53.142 54.840 -0.159 0.000 0.826 177 L CB 1.488 43.502 42.059 -0.075 0.000 1.405 177 L HN 0.041 nan 8.230 nan 0.000 0.410 178 Y N -0.348 119.755 120.300 -0.329 0.000 2.354 178 Y HA 0.586 5.134 4.550 -0.002 0.000 0.322 178 Y C 0.253 175.902 175.900 -0.419 0.000 1.253 178 Y CA -0.225 57.580 58.100 -0.491 0.000 1.272 178 Y CB 1.902 39.837 38.460 -0.876 0.000 1.255 178 Y HN 0.346 nan 8.280 nan 0.000 0.500 179 T N 3.431 118.016 114.554 0.053 0.000 3.071 179 T HA 0.569 4.918 4.350 -0.002 0.000 0.311 179 T C -1.031 173.804 174.700 0.225 0.000 1.042 179 T CA -0.826 61.369 62.100 0.159 0.000 1.028 179 T CB 0.885 69.811 68.868 0.098 0.000 1.068 179 T HN 0.559 nan 8.240 nan 0.000 0.451 180 M N 0.867 120.634 119.600 0.279 0.000 2.716 180 M HA 0.943 5.422 4.480 -0.002 0.000 0.278 180 M C -0.858 175.574 176.300 0.219 0.000 1.281 180 M CA -0.725 54.725 55.300 0.250 0.000 0.814 180 M CB 1.939 34.696 32.600 0.260 0.000 1.719 180 M HN 0.427 nan 8.290 nan 0.000 0.457 181 S N -0.582 115.284 115.700 0.277 0.000 2.579 181 S HA 0.898 5.367 4.470 -0.002 0.000 0.272 181 S C -1.109 173.762 174.600 0.451 0.000 1.141 181 S CA -0.663 57.717 58.200 0.301 0.000 0.843 181 S CB 1.586 64.926 63.200 0.233 0.000 1.122 181 S HN 1.084 nan 8.310 nan 0.000 0.468 182 S N 0.597 116.549 115.700 0.421 0.000 2.549 182 S HA 0.842 5.311 4.470 -0.002 0.000 0.280 182 S C -0.911 174.029 174.600 0.565 0.000 1.109 182 S CA -0.285 58.194 58.200 0.466 0.000 0.905 182 S CB 1.457 64.917 63.200 0.433 0.000 1.081 182 S HN 1.519 nan 8.310 nan 0.000 0.477 183 S N 2.481 118.426 115.700 0.408 0.000 2.542 183 S HA 0.865 5.333 4.470 -0.002 0.000 0.293 183 S C -1.051 173.429 174.600 -0.199 0.000 1.089 183 S CA -0.630 57.675 58.200 0.174 0.000 0.961 183 S CB 1.537 64.904 63.200 0.279 0.000 1.062 183 S HN 1.035 nan 8.310 nan 0.000 0.483 184 V N 1.477 121.030 119.914 -0.603 0.000 3.078 184 V HA 0.837 4.956 4.120 -0.002 0.000 0.311 184 V C -1.289 174.522 176.094 -0.472 0.000 1.138 184 V CA -0.268 61.579 62.300 -0.755 0.000 1.007 184 V CB 2.483 33.435 31.823 -1.452 0.000 1.045 184 V HN 1.144 nan 8.190 nan 0.000 0.432 185 T N 4.661 119.014 114.554 -0.335 0.000 2.906 185 T HA 0.550 4.899 4.350 -0.002 0.000 0.302 185 T C -0.614 173.972 174.700 -0.191 0.000 1.002 185 T CA -0.273 61.690 62.100 -0.228 0.000 0.988 185 T CB 1.077 69.868 68.868 -0.128 0.000 0.972 185 T HN 1.044 nan 8.240 nan 0.000 0.447 186 V N 1.671 121.471 119.914 -0.190 0.000 2.850 186 V HA 0.832 4.950 4.120 -0.002 0.000 0.315 186 V C -3.004 173.064 176.094 -0.044 0.000 1.064 186 V CA -3.323 58.914 62.300 -0.105 0.000 0.979 186 V CB 1.411 33.182 31.823 -0.086 0.000 1.039 186 V HN 0.413 nan 8.190 nan 0.000 0.452 187 P HA 0.252 nan 4.420 nan 0.000 0.275 187 P C 0.800 178.147 177.300 0.078 0.000 1.227 187 P CA 0.100 63.216 63.100 0.027 0.000 0.781 187 P CB 1.086 32.801 31.700 0.026 0.000 0.906 188 S N 0.240 115.990 115.700 0.082 0.000 2.423 188 S HA -0.142 4.326 4.470 -0.002 0.000 0.231 188 S C 1.701 176.372 174.600 0.118 0.000 1.014 188 S CA 1.303 59.584 58.200 0.134 0.000 0.965 188 S CB -1.203 62.060 63.200 0.106 0.000 0.785 188 S HN 0.368 nan 8.310 nan 0.000 0.495 189 S N 2.248 117.994 115.700 0.076 0.000 2.380 189 S HA -0.170 4.299 4.470 -0.002 0.000 0.229 189 S C 2.246 176.883 174.600 0.060 0.000 1.043 189 S CA 1.976 60.209 58.200 0.054 0.000 1.038 189 S CB -1.102 62.121 63.200 0.039 0.000 0.872 189 S HN 0.954 nan 8.310 nan 0.000 0.456 190 T N -3.523 111.085 114.554 0.090 0.000 3.067 190 T HA 0.079 4.428 4.350 -0.002 0.000 0.257 190 T C 0.007 174.796 174.700 0.149 0.000 1.105 190 T CA -0.178 61.983 62.100 0.102 0.000 1.104 190 T CB -0.114 68.818 68.868 0.106 0.000 0.925 190 T HN 0.436 nan 8.240 nan 0.000 0.498 191 W N 2.903 124.205 121.300 0.004 0.000 2.606 191 W HA 0.551 5.210 4.660 -0.002 0.000 0.332 191 W C -2.149 174.376 176.519 0.010 0.000 1.052 191 W CA -2.385 54.965 57.345 0.009 0.000 1.223 191 W CB 2.054 31.517 29.460 0.005 0.000 1.383 191 W HN -0.151 nan 8.180 nan 0.000 0.524 192 P HA 0.033 nan 4.420 nan 0.000 0.255 192 P C 0.753 177.667 177.300 -0.643 0.000 1.301 192 P CA 0.556 62.750 63.100 -1.511 0.000 0.817 192 P CB 0.626 31.472 31.700 -1.423 0.000 1.259 193 S N 0.006 115.512 115.700 -0.323 0.000 2.338 193 S HA -0.083 4.385 4.470 -0.002 0.000 0.218 193 S C 1.114 175.659 174.600 -0.092 0.000 1.032 193 S CA 0.816 58.920 58.200 -0.160 0.000 0.999 193 S CB -0.393 62.755 63.200 -0.086 0.000 0.905 193 S HN 0.383 nan 8.310 nan 0.000 0.439 194 Q N 1.828 121.614 119.800 -0.023 0.000 2.332 194 Q HA 0.187 4.525 4.340 -0.002 0.000 0.263 194 Q C -0.456 175.606 176.000 0.103 0.000 0.979 194 Q CA 0.147 55.981 55.803 0.052 0.000 0.885 194 Q CB 0.606 29.399 28.738 0.092 0.000 1.218 194 Q HN 0.256 nan 8.270 nan 0.000 0.405 195 T N 1.533 116.150 114.554 0.106 0.000 2.907 195 T HA 0.271 4.620 4.350 -0.002 0.000 0.298 195 T C -0.072 174.776 174.700 0.246 0.000 1.017 195 T CA -0.447 61.750 62.100 0.161 0.000 1.118 195 T CB 0.768 69.700 68.868 0.107 0.000 0.948 195 T HN 0.258 nan 8.240 nan 0.000 0.531 196 V N 3.168 123.287 119.914 0.341 0.000 2.531 196 V HA 0.543 4.662 4.120 -0.002 0.000 0.301 196 V C -0.055 176.226 176.094 0.311 0.000 1.034 196 V CA -0.655 61.840 62.300 0.325 0.000 0.865 196 V CB 2.113 34.114 31.823 0.297 0.000 0.995 196 V HN 1.040 nan 8.190 nan 0.000 0.424 197 T N 3.403 118.122 114.554 0.275 0.000 2.886 197 T HA 0.432 4.781 4.350 -0.002 0.000 0.292 197 T C -0.480 174.247 174.700 0.045 0.000 1.012 197 T CA -0.463 61.732 62.100 0.159 0.000 0.982 197 T CB 1.404 70.324 68.868 0.086 0.000 1.018 197 T HN 0.950 nan 8.240 nan 0.000 0.451 198 c N 1.810 120.278 118.600 -0.220 0.000 2.351 198 c HA 0.885 5.454 4.570 -0.002 0.000 0.326 198 c C 0.096 173.958 174.090 -0.380 0.000 1.272 198 c CA -0.747 55.180 56.329 -0.670 0.000 1.650 198 c CB 0.026 41.687 42.510 -1.415 0.000 2.257 198 c HN 0.758 nan 8.230 nan 0.000 0.505 199 S N 2.673 118.167 115.700 -0.343 0.000 2.437 199 S HA 0.687 5.155 4.470 -0.002 0.000 0.305 199 S C -0.511 173.946 174.600 -0.239 0.000 1.109 199 S CA -0.517 57.554 58.200 -0.215 0.000 1.099 199 S CB 1.425 64.541 63.200 -0.140 0.000 1.004 199 S HN 0.807 nan 8.310 nan 0.000 0.475 200 V N 2.527 122.323 119.914 -0.197 0.000 2.407 200 V HA 0.713 4.832 4.120 -0.002 0.000 0.291 200 V C -0.007 176.003 176.094 -0.141 0.000 1.018 200 V CA -0.657 61.526 62.300 -0.195 0.000 0.842 200 V CB 1.274 32.963 31.823 -0.223 0.000 0.996 200 V HN 1.006 nan 8.190 nan 0.000 0.426 201 A N 3.428 126.174 122.820 -0.124 0.000 2.305 201 A HA 0.723 5.042 4.320 -0.002 0.000 0.322 201 A C -0.423 177.131 177.584 -0.051 0.000 1.187 201 A CA -0.432 51.557 52.037 -0.080 0.000 0.825 201 A CB 0.604 19.559 19.000 -0.075 0.000 1.164 201 A HN 0.985 nan 8.150 nan 0.000 0.498 202 H N 4.122 123.103 119.070 -0.148 0.000 2.761 202 H HA 0.283 4.838 4.556 -0.002 0.000 0.263 202 H C -2.422 172.855 175.328 -0.086 0.000 1.292 202 H CA -1.658 54.296 56.048 -0.156 0.000 1.540 202 H CB 1.632 31.284 29.762 -0.183 0.000 1.569 202 H HN 0.381 nan 8.280 nan 0.000 0.510 203 P HA -0.151 nan 4.420 nan 0.000 0.219 203 P C 1.216 178.347 177.300 -0.281 0.000 1.144 203 P CA 1.588 64.555 63.100 -0.222 0.000 0.806 203 P CB 0.217 31.819 31.700 -0.164 0.000 0.771 204 A N -0.674 121.824 122.820 -0.537 0.000 2.016 204 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 204 A C 1.990 179.467 177.584 -0.178 0.000 1.162 204 A CA 1.718 53.536 52.037 -0.366 0.000 0.662 204 A CB -0.796 17.956 19.000 -0.413 0.000 0.812 204 A HN 0.317 nan 8.150 nan 0.000 0.450 205 S N -2.183 113.430 115.700 -0.145 0.000 2.559 205 S HA 0.334 4.803 4.470 -0.002 0.000 0.226 205 S C 0.504 175.110 174.600 0.010 0.000 1.000 205 S CA 0.568 58.789 58.200 0.034 0.000 0.948 205 S CB -0.118 63.193 63.200 0.184 0.000 0.870 205 S HN 0.865 nan 8.310 nan 0.000 0.497 206 S N 1.975 117.648 115.700 -0.045 0.000 3.341 206 S HA -0.118 4.351 4.470 -0.002 0.000 0.414 206 S C -0.073 174.524 174.600 -0.004 0.000 0.869 206 S CA 0.800 58.979 58.200 -0.034 0.000 1.349 206 S CB -1.683 61.501 63.200 -0.026 0.000 0.938 206 S HN 1.148 nan 8.310 nan 0.000 0.615 207 T N 0.542 115.099 114.554 0.005 0.000 2.952 207 T HA 0.681 5.029 4.350 -0.002 0.000 0.305 207 T C -0.532 174.165 174.700 -0.006 0.000 1.064 207 T CA -0.188 61.920 62.100 0.014 0.000 1.008 207 T CB 2.110 71.007 68.868 0.048 0.000 1.078 207 T HN 0.545 nan 8.240 nan 0.000 0.459 208 T N 1.424 115.964 114.554 -0.023 0.000 2.937 208 T HA 0.634 4.983 4.350 -0.002 0.000 0.297 208 T C -0.821 173.851 174.700 -0.046 0.000 0.991 208 T CA -0.478 61.596 62.100 -0.043 0.000 0.990 208 T CB 0.776 69.619 68.868 -0.042 0.000 0.991 208 T HN 1.257 nan 8.240 nan 0.000 0.440 209 V N 2.062 121.935 119.914 -0.068 0.000 2.735 209 V HA 0.776 4.894 4.120 -0.002 0.000 0.310 209 V C -0.807 175.238 176.094 -0.083 0.000 1.061 209 V CA -0.869 61.391 62.300 -0.066 0.000 0.913 209 V CB 2.170 33.948 31.823 -0.075 0.000 1.005 209 V HN 0.809 nan 8.190 nan 0.000 0.428 210 D N 2.082 122.445 120.400 -0.061 0.000 2.269 210 D HA 0.668 5.306 4.640 -0.002 0.000 0.244 210 D C -0.992 175.280 176.300 -0.046 0.000 0.992 210 D CA -0.461 53.501 54.000 -0.064 0.000 0.894 210 D CB 2.532 43.309 40.800 -0.038 0.000 1.248 210 D HN 0.639 nan 8.370 nan 0.000 0.468 211 K N 1.251 121.621 120.400 -0.050 0.000 2.615 211 K HA 0.167 4.485 4.320 -0.002 0.000 0.249 211 K C -1.013 175.607 176.600 0.034 0.000 0.977 211 K CA -0.636 55.647 56.287 -0.006 0.000 0.833 211 K CB 1.447 33.934 32.500 -0.022 0.000 1.208 211 K HN 0.149 nan 8.250 nan 0.000 0.443 212 K N 5.173 125.616 120.400 0.072 0.000 2.276 212 K HA 0.233 4.552 4.320 -0.002 0.000 0.283 212 K C -0.489 176.214 176.600 0.171 0.000 1.044 212 K CA -0.577 55.782 56.287 0.121 0.000 0.944 212 K CB 0.569 33.131 32.500 0.103 0.000 1.012 212 K HN 0.505 nan 8.250 nan 0.000 0.472 213 L N 4.920 126.294 121.223 0.253 0.000 2.407 213 L HA 0.141 4.480 4.340 -0.002 0.000 0.282 213 L C 0.478 177.591 176.870 0.406 0.000 1.110 213 L CA 0.861 55.895 54.840 0.322 0.000 0.863 213 L CB 0.266 42.535 42.059 0.350 0.000 1.207 213 L HN 0.811 nan 8.230 nan 0.000 0.454 214 E N 0.000 120.383 120.200 0.305 0.000 2.725 214 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 214 E CA 0.000 56.546 56.400 0.244 0.000 0.976 214 E CB 0.000 29.778 29.700 0.130 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440