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 2ar6_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.109 176.000 0.182 0.000 1.003 1 Q CA 0.000 55.933 55.803 0.217 0.000 1.022 1 Q CB 0.000 28.848 28.738 0.183 0.000 1.108 2 D N 0.774 121.241 120.400 0.112 0.000 2.224 2 D HA 0.011 4.744 4.640 0.154 0.000 0.205 2 D C 0.108 176.426 176.300 0.029 0.000 0.965 2 D CA 1.604 55.626 54.000 0.037 0.000 0.852 2 D CB 0.448 41.248 40.800 -0.001 0.000 0.947 2 D HN 0.571 nan 8.370 nan 0.000 0.494 3 S N -0.238 115.498 115.700 0.059 0.000 2.536 3 S HA 0.664 5.226 4.470 0.154 0.000 0.287 3 S C -0.968 173.685 174.600 0.089 0.000 1.101 3 S CA -0.993 57.238 58.200 0.051 0.000 0.950 3 S CB 2.587 65.800 63.200 0.022 0.000 1.056 3 S HN 0.033 nan 8.310 nan 0.000 0.481 4 L N 1.722 123.001 121.223 0.094 0.000 2.482 4 L HA 0.852 5.284 4.340 0.154 0.000 0.263 4 L C -1.027 175.884 176.870 0.068 0.000 0.957 4 L CA 0.213 55.137 54.840 0.141 0.000 0.836 4 L CB 2.113 44.327 42.059 0.257 0.000 1.324 4 L HN 1.172 nan 8.230 nan 0.000 0.406 5 S N 3.196 118.915 115.700 0.031 0.000 2.541 5 S HA 0.930 5.493 4.470 0.154 0.000 0.271 5 S C -1.141 173.393 174.600 -0.109 0.000 1.133 5 S CA -0.555 57.556 58.200 -0.149 0.000 0.876 5 S CB 1.585 64.688 63.200 -0.162 0.000 1.105 5 S HN 1.018 nan 8.310 nan 0.000 0.470 6 F N -1.169 118.628 119.950 -0.254 0.000 2.654 6 F HA 0.942 5.558 4.527 0.149 0.000 0.308 6 F C -0.361 175.207 175.800 -0.386 0.000 1.108 6 F CA -0.658 57.105 58.000 -0.396 0.000 0.957 6 F CB 1.154 39.738 39.000 -0.693 0.000 1.309 6 F HN 0.936 nan 8.300 nan 0.000 0.446 7 G N 1.014 109.710 108.800 -0.173 0.000 2.687 7 G HA2 0.626 4.678 3.960 0.154 0.000 0.301 7 G HA3 0.626 4.678 3.960 0.154 0.000 0.301 7 G C -2.368 172.391 174.900 -0.234 0.000 1.416 7 G CA -0.718 44.297 45.100 -0.142 0.000 1.005 7 G HN 0.530 nan 8.290 nan 0.000 0.509 8 F N 2.814 122.726 119.950 -0.064 0.000 2.443 8 F HA 0.352 4.986 4.527 0.178 0.000 0.369 8 F C -1.681 173.970 175.800 -0.249 0.000 1.090 8 F CA -2.055 55.793 58.000 -0.253 0.000 1.129 8 F CB 2.797 41.424 39.000 -0.621 0.000 1.367 8 F HN 0.296 nan 8.300 nan 0.000 0.465 9 P HA -0.054 nan 4.420 nan 0.000 0.220 9 P C 0.302 177.602 177.300 0.002 0.000 1.148 9 P CA 1.260 64.369 63.100 0.016 0.000 0.803 9 P CB 0.253 31.959 31.700 0.011 0.000 0.782 10 T N -5.130 109.387 114.554 -0.062 0.000 2.762 10 T HA 0.543 4.985 4.350 0.154 0.000 0.301 10 T C -1.339 173.276 174.700 -0.142 0.000 1.299 10 T CA -0.738 61.354 62.100 -0.014 0.000 1.005 10 T CB 0.845 69.761 68.868 0.080 0.000 1.377 10 T HN -0.293 nan 8.240 nan 0.000 0.504 11 F N 1.397 121.468 119.950 0.201 0.000 2.451 11 F HA 0.485 5.117 4.527 0.176 0.000 0.367 11 F C -2.557 173.349 175.800 0.176 0.000 1.100 11 F CA -2.095 56.033 58.000 0.213 0.000 1.171 11 F CB 1.373 40.453 39.000 0.133 0.000 1.405 11 F HN 0.295 nan 8.300 nan 0.000 0.482 12 P HA 0.032 nan 4.420 nan 0.000 0.270 12 P C 0.826 178.258 177.300 0.220 0.000 1.223 12 P CA 0.126 63.352 63.100 0.210 0.000 0.785 12 P CB 0.874 32.671 31.700 0.162 0.000 0.923 13 S N -0.197 115.593 115.700 0.151 0.000 2.447 13 S HA -0.134 4.428 4.470 0.154 0.000 0.233 13 S C 0.667 175.339 174.600 0.120 0.000 1.006 13 S CA 0.773 59.045 58.200 0.120 0.000 0.957 13 S CB -0.995 62.243 63.200 0.064 0.000 0.773 13 S HN 0.556 nan 8.310 nan 0.000 0.507 14 D N 2.107 122.583 120.400 0.127 0.000 2.551 14 D HA 0.188 4.920 4.640 0.154 0.000 0.223 14 D C -0.276 176.123 176.300 0.165 0.000 1.144 14 D CA -0.227 53.843 54.000 0.116 0.000 1.025 14 D CB -0.140 40.713 40.800 0.089 0.000 1.085 14 D HN 0.163 nan 8.370 nan 0.000 0.506 15 Q N 1.252 121.178 119.800 0.209 0.000 2.241 15 Q HA 0.283 4.715 4.340 0.154 0.000 0.254 15 Q C 0.658 176.783 176.000 0.209 0.000 0.917 15 Q CA -0.527 55.442 55.803 0.277 0.000 0.919 15 Q CB 2.421 31.413 28.738 0.422 0.000 1.237 15 Q HN 0.268 nan 8.270 nan 0.000 0.434 16 K N 0.803 121.302 120.400 0.166 0.000 2.474 16 K HA 0.191 4.603 4.320 0.154 0.000 0.202 16 K C 0.249 176.858 176.600 0.016 0.000 1.248 16 K CA 0.186 56.524 56.287 0.084 0.000 0.946 16 K CB 0.795 33.325 32.500 0.049 0.000 1.102 16 K HN 0.381 nan 8.250 nan 0.000 0.541 17 N N 1.016 119.717 118.700 0.001 0.000 2.273 17 N HA 0.178 5.010 4.740 0.154 0.000 0.231 17 N C -0.292 175.042 175.510 -0.294 0.000 1.134 17 N CA 0.090 53.000 53.050 -0.234 0.000 0.856 17 N CB 1.006 39.248 38.487 -0.409 0.000 1.068 17 N HN 0.071 nan 8.380 nan 0.000 0.510 18 L N 1.023 122.175 121.223 -0.117 0.000 2.329 18 L HA 0.550 4.982 4.340 0.154 0.000 0.279 18 L C -0.059 176.624 176.870 -0.313 0.000 1.014 18 L CA -0.698 53.983 54.840 -0.266 0.000 0.814 18 L CB 2.191 43.971 42.059 -0.465 0.000 1.257 18 L HN -0.182 nan 8.230 nan 0.000 0.424 19 I N 2.734 123.116 120.570 -0.314 0.000 2.304 19 I HA 0.264 4.526 4.170 0.154 0.000 0.291 19 I C -0.701 175.261 176.117 -0.259 0.000 1.018 19 I CA -0.173 61.020 61.300 -0.177 0.000 1.260 19 I CB 0.793 38.720 38.000 -0.121 0.000 1.390 19 I HN 0.323 nan 8.210 nan 0.000 0.475 20 F N 5.068 125.002 119.950 -0.028 0.000 2.408 20 F HA 0.450 5.096 4.527 0.198 0.000 0.344 20 F C 0.379 176.161 175.800 -0.029 0.000 1.112 20 F CA -0.332 57.650 58.000 -0.030 0.000 1.096 20 F CB 1.127 40.107 39.000 -0.033 0.000 1.129 20 F HN 0.379 nan 8.300 nan 0.000 0.486 21 Q N 1.553 121.430 119.800 0.128 0.000 2.394 21 Q HA 0.612 5.044 4.340 0.154 0.000 0.273 21 Q C 0.381 176.409 176.000 0.046 0.000 1.089 21 Q CA -0.586 55.254 55.803 0.062 0.000 0.812 21 Q CB 2.534 31.284 28.738 0.020 0.000 1.353 21 Q HN 0.907 nan 8.270 nan 0.000 0.438 22 G N 2.160 110.973 108.800 0.020 0.000 2.550 22 G HA2 -0.302 3.750 3.960 0.154 0.000 0.277 22 G HA3 -0.302 3.750 3.960 0.154 0.000 0.277 22 G C -0.087 174.820 174.900 0.010 0.000 1.190 22 G CA 0.302 45.403 45.100 0.002 0.000 0.971 22 G HN 0.745 nan 8.290 nan 0.000 0.559 23 D N 1.847 122.249 120.400 0.003 0.000 2.340 23 D HA 0.403 5.135 4.640 0.154 0.000 0.220 23 D C 1.529 177.837 176.300 0.015 0.000 1.039 23 D CA 0.896 54.896 54.000 -0.001 0.000 0.866 23 D CB -0.215 40.580 40.800 -0.008 0.000 0.913 23 D HN 0.894 nan 8.370 nan 0.000 0.523 24 A N 1.455 124.309 122.820 0.056 0.000 2.540 24 A HA 0.252 4.664 4.320 0.154 0.000 0.239 24 A C 0.523 178.177 177.584 0.116 0.000 1.061 24 A CA 0.330 52.435 52.037 0.113 0.000 0.758 24 A CB 0.063 19.170 19.000 0.179 0.000 0.991 24 A HN 0.263 nan 8.150 nan 0.000 0.502 25 Q N 1.281 121.116 119.800 0.058 0.000 2.633 25 Q HA 0.559 4.991 4.340 0.154 0.000 0.289 25 Q C -1.602 174.383 176.000 -0.025 0.000 0.940 25 Q CA -1.042 54.691 55.803 -0.117 0.000 0.785 25 Q CB 0.782 29.418 28.738 -0.171 0.000 1.467 25 Q HN 0.434 nan 8.270 nan 0.000 0.401 26 I N 1.613 122.142 120.570 -0.068 0.000 2.395 26 I HA 0.414 4.676 4.170 0.154 0.000 0.289 26 I C -0.594 175.529 176.117 0.010 0.000 1.023 26 I CA -0.344 60.971 61.300 0.026 0.000 1.350 26 I CB 0.929 38.983 38.000 0.089 0.000 1.409 26 I HN 0.565 nan 8.210 nan 0.000 0.507 27 K N 4.387 124.809 120.400 0.036 0.000 2.553 27 K HA 0.328 4.740 4.320 0.154 0.000 0.250 27 K C -0.231 176.405 176.600 0.060 0.000 0.953 27 K CA -0.936 55.371 56.287 0.034 0.000 0.800 27 K CB 1.755 34.266 32.500 0.018 0.000 1.243 27 K HN 0.722 nan 8.250 nan 0.000 0.435 28 N N 3.065 121.802 118.700 0.061 0.000 2.725 28 N HA -0.213 4.619 4.740 0.154 0.000 0.251 28 N C -0.341 175.231 175.510 0.104 0.000 1.031 28 N CA 1.080 54.173 53.050 0.073 0.000 0.720 28 N CB -1.055 37.468 38.487 0.061 0.000 0.930 28 N HN 0.886 nan 8.380 nan 0.000 0.543 29 N N -3.346 115.432 118.700 0.131 0.000 2.753 29 N HA -0.223 4.609 4.740 0.154 0.000 0.251 29 N C -0.041 175.628 175.510 0.265 0.000 1.097 29 N CA 1.519 54.681 53.050 0.188 0.000 0.786 29 N CB -1.155 37.422 38.487 0.150 0.000 1.137 29 N HN 0.785 nan 8.380 nan 0.000 0.566 30 A N -0.843 122.106 122.820 0.215 0.000 2.527 30 A HA 0.741 5.154 4.320 0.154 0.000 0.293 30 A C -0.231 177.374 177.584 0.035 0.000 1.117 30 A CA -0.487 51.673 52.037 0.205 0.000 0.723 30 A CB 1.843 20.930 19.000 0.145 0.000 1.313 30 A HN -0.029 nan 8.150 nan 0.000 0.411 31 V N 2.338 122.138 119.914 -0.189 0.000 2.406 31 V HA 0.288 4.500 4.120 0.154 0.000 0.272 31 V C -0.494 175.534 176.094 -0.111 0.000 1.043 31 V CA -0.431 61.722 62.300 -0.244 0.000 0.915 31 V CB 1.188 32.670 31.823 -0.569 0.000 0.988 31 V HN 0.775 nan 8.190 nan 0.000 0.466 32 Q N 4.793 124.575 119.800 -0.031 0.000 2.390 32 Q HA 0.392 4.824 4.340 0.154 0.000 0.249 32 Q C 0.742 176.747 176.000 0.009 0.000 0.996 32 Q CA -0.167 55.639 55.803 0.005 0.000 0.899 32 Q CB 1.705 30.453 28.738 0.017 0.000 1.216 32 Q HN 0.688 nan 8.270 nan 0.000 0.465 33 L N 0.910 122.138 121.223 0.008 0.000 2.109 33 L HA -0.076 4.356 4.340 0.154 0.000 0.207 33 L C 1.133 178.014 176.870 0.018 0.000 1.086 33 L CA 1.087 55.925 54.840 -0.005 0.000 0.760 33 L CB -0.109 41.921 42.059 -0.049 0.000 0.910 33 L HN 0.492 nan 8.230 nan 0.000 0.437 34 T N -2.520 112.079 114.554 0.075 0.000 2.925 34 T HA 0.273 4.715 4.350 0.154 0.000 0.285 34 T C -0.243 174.491 174.700 0.057 0.000 1.021 34 T CA -0.903 61.246 62.100 0.082 0.000 1.042 34 T CB 2.247 71.236 68.868 0.201 0.000 1.037 34 T HN -0.051 nan 8.240 nan 0.000 0.481 35 K N 1.322 121.737 120.400 0.026 0.000 2.436 35 K HA 0.293 4.705 4.320 0.154 0.000 0.275 35 K C -0.078 176.516 176.600 -0.009 0.000 0.999 35 K CA -0.106 56.180 56.287 -0.001 0.000 0.980 35 K CB 0.122 32.610 32.500 -0.020 0.000 0.919 35 K HN 0.934 nan 8.250 nan 0.000 0.484 36 T N 0.465 115.008 114.554 -0.018 0.000 2.900 36 T HA 0.266 4.708 4.350 0.154 0.000 0.295 36 T C -0.497 174.180 174.700 -0.037 0.000 1.044 36 T CA -1.131 60.953 62.100 -0.026 0.000 0.995 36 T CB 1.412 70.276 68.868 -0.007 0.000 1.072 36 T HN 0.655 nan 8.240 nan 0.000 0.473 37 D N 1.124 121.495 120.400 -0.048 0.000 2.325 37 D HA 0.177 4.909 4.640 0.154 0.000 0.262 37 D C 1.771 178.054 176.300 -0.028 0.000 1.263 37 D CA -0.003 53.971 54.000 -0.044 0.000 1.020 37 D CB -0.162 40.606 40.800 -0.053 0.000 1.117 37 D HN 0.545 nan 8.370 nan 0.000 0.545 38 S N -2.425 113.260 115.700 -0.025 0.000 2.399 38 S HA -0.209 4.353 4.470 0.154 0.000 0.231 38 S C 1.783 176.376 174.600 -0.011 0.000 1.022 38 S CA 1.144 59.334 58.200 -0.017 0.000 0.983 38 S CB -1.703 61.488 63.200 -0.016 0.000 0.803 38 S HN 0.745 nan 8.310 nan 0.000 0.480 39 N N 0.664 119.357 118.700 -0.012 0.000 2.398 39 N HA 0.428 5.260 4.740 0.154 0.000 0.188 39 N C 1.382 176.891 175.510 -0.000 0.000 1.122 39 N CA 0.642 53.690 53.050 -0.004 0.000 0.866 39 N CB -0.887 37.598 38.487 -0.004 0.000 0.970 39 N HN 1.253 nan 8.380 nan 0.000 0.462 40 G N -0.412 108.385 108.800 -0.004 0.000 2.148 40 G HA2 -0.247 3.805 3.960 0.154 0.000 0.254 40 G HA3 -0.247 3.805 3.960 0.154 0.000 0.254 40 G C -0.164 174.739 174.900 0.004 0.000 0.981 40 G CA 0.210 45.312 45.100 0.003 0.000 0.670 40 G HN 0.759 nan 8.290 nan 0.000 0.528 41 N N 1.927 120.623 118.700 -0.007 0.000 2.518 41 N HA 0.485 5.317 4.740 0.154 0.000 0.283 41 N C -2.234 173.255 175.510 -0.034 0.000 1.119 41 N CA -1.343 51.703 53.050 -0.007 0.000 0.983 41 N CB 1.590 40.069 38.487 -0.014 0.000 1.139 41 N HN 0.136 nan 8.380 nan 0.000 0.465 42 P HA 0.040 nan 4.420 nan 0.000 0.275 42 P C -0.747 176.371 177.300 -0.303 0.000 1.228 42 P CA -0.223 62.854 63.100 -0.038 0.000 0.786 42 P CB 1.079 32.853 31.700 0.124 0.000 0.927 43 V N -1.186 118.544 119.914 -0.307 0.000 3.074 43 V HA 0.886 5.098 4.120 0.154 0.000 0.314 43 V C -0.099 175.794 176.094 -0.335 0.000 1.117 43 V CA -1.358 60.649 62.300 -0.488 0.000 1.014 43 V CB 1.231 32.905 31.823 -0.249 0.000 1.057 43 V HN 0.717 nan 8.190 nan 0.000 0.438 44 A N 1.025 123.664 122.820 -0.301 0.000 2.296 44 A HA 0.654 5.066 4.320 0.154 0.000 0.264 44 A C 0.843 178.424 177.584 -0.005 0.000 1.097 44 A CA 0.349 52.393 52.037 0.011 0.000 0.811 44 A CB 0.300 19.362 19.000 0.104 0.000 1.072 44 A HN 2.465 nan 8.150 nan 0.000 0.495 45 S N -1.156 114.558 115.700 0.025 0.000 3.527 45 S HA -0.121 4.442 4.470 0.154 0.000 0.409 45 S C -0.059 174.538 174.600 -0.005 0.000 0.900 45 S CA 1.042 59.245 58.200 0.004 0.000 1.320 45 S CB -1.398 61.799 63.200 -0.005 0.000 0.915 45 S HN 2.195 nan 8.310 nan 0.000 0.575 46 T N 1.854 116.410 114.554 0.004 0.000 2.916 46 T HA 0.696 5.138 4.350 0.154 0.000 0.305 46 T C -0.966 173.725 174.700 -0.015 0.000 1.119 46 T CA -0.154 61.944 62.100 -0.004 0.000 1.008 46 T CB 1.789 70.660 68.868 0.004 0.000 1.129 46 T HN 0.559 nan 8.240 nan 0.000 0.480 47 V N 2.407 122.303 119.914 -0.030 0.000 2.888 47 V HA 0.947 5.159 4.120 0.154 0.000 0.309 47 V C 0.361 176.425 176.094 -0.050 0.000 1.114 47 V CA -0.451 61.815 62.300 -0.057 0.000 0.940 47 V CB 2.005 33.789 31.823 -0.065 0.000 1.021 47 V HN 1.265 nan 8.190 nan 0.000 0.426 48 G N 3.299 112.059 108.800 -0.067 0.000 2.742 48 G HA2 0.794 4.846 3.960 0.154 0.000 0.296 48 G HA3 0.794 4.846 3.960 0.154 0.000 0.296 48 G C -1.577 173.293 174.900 -0.049 0.000 1.436 48 G CA -0.797 44.282 45.100 -0.035 0.000 0.928 48 G HN 0.605 nan 8.290 nan 0.000 0.520 49 R N -0.104 120.388 120.500 -0.014 0.000 2.739 49 R HA 0.702 5.134 4.340 0.154 0.000 0.271 49 R C -0.949 175.347 176.300 -0.007 0.000 1.010 49 R CA -0.949 55.155 56.100 0.006 0.000 0.897 49 R CB 2.452 32.768 30.300 0.026 0.000 1.236 49 R HN 0.736 nan 8.270 nan 0.000 0.466 50 I N -1.364 119.187 120.570 -0.031 0.000 2.865 50 I HA 0.676 4.938 4.170 0.154 0.000 0.302 50 I C -1.317 174.730 176.117 -0.117 0.000 1.140 50 I CA -1.202 59.992 61.300 -0.177 0.000 1.021 50 I CB 2.167 39.963 38.000 -0.340 0.000 1.233 50 I HN 0.366 nan 8.210 nan 0.000 0.427 51 L N 3.702 124.841 121.223 -0.139 0.000 2.409 51 L HA 0.518 4.950 4.340 0.154 0.000 0.262 51 L C -0.950 175.931 176.870 0.019 0.000 0.992 51 L CA -0.581 54.207 54.840 -0.086 0.000 0.817 51 L CB 2.399 44.376 42.059 -0.137 0.000 1.350 51 L HN 0.558 nan 8.230 nan 0.000 0.411 52 F N 0.659 120.603 119.950 -0.009 0.000 2.429 52 F HA 0.167 4.774 4.527 0.133 0.000 0.348 52 F C 1.528 177.250 175.800 -0.130 0.000 1.109 52 F CA 0.314 58.246 58.000 -0.114 0.000 1.232 52 F CB 1.584 40.387 39.000 -0.328 0.000 1.157 52 F HN 0.660 nan 8.300 nan 0.000 0.564 53 S N 4.223 119.443 115.700 -0.800 0.000 2.368 53 S HA 0.022 4.584 4.470 0.154 0.000 0.224 53 S C 1.048 175.444 174.600 -0.342 0.000 1.029 53 S CA 0.398 58.298 58.200 -0.499 0.000 0.988 53 S CB -0.825 62.089 63.200 -0.477 0.000 0.838 53 S HN 0.833 nan 8.310 nan 0.000 0.462 54 A N 2.046 124.628 122.820 -0.397 0.000 2.477 54 A HA 0.367 4.779 4.320 0.154 0.000 0.246 54 A C 0.240 177.915 177.584 0.152 0.000 1.078 54 A CA -0.439 51.592 52.037 -0.010 0.000 0.770 54 A CB 0.015 19.134 19.000 0.198 0.000 1.011 54 A HN 0.624 nan 8.150 nan 0.000 0.494 55 Q N 0.666 120.547 119.800 0.134 0.000 2.340 55 Q HA 0.421 4.854 4.340 0.154 0.000 0.249 55 Q C -0.684 175.559 176.000 0.405 0.000 0.957 55 Q CA -0.387 55.551 55.803 0.225 0.000 0.882 55 Q CB 1.405 30.244 28.738 0.169 0.000 1.235 55 Q HN 0.523 nan 8.270 nan 0.000 0.439 56 V N 1.781 121.896 119.914 0.335 0.000 2.439 56 V HA 0.092 4.304 4.120 0.154 0.000 0.282 56 V C -0.279 175.907 176.094 0.153 0.000 1.039 56 V CA -0.493 61.974 62.300 0.279 0.000 0.913 56 V CB 1.095 33.035 31.823 0.195 0.000 0.983 56 V HN 0.733 nan 8.190 nan 0.000 0.460 57 H N 3.981 122.899 119.070 -0.255 0.000 2.969 57 H HA 0.180 4.827 4.556 0.152 0.000 0.269 57 H C 0.726 175.838 175.328 -0.360 0.000 1.223 57 H CA -0.688 54.849 56.048 -0.851 0.000 1.400 57 H CB 1.032 30.087 29.762 -1.178 0.000 1.500 57 H HN 0.623 nan 8.280 nan 0.000 0.486 58 L N 7.115 128.287 121.223 -0.086 0.000 2.072 58 L HA 0.030 4.463 4.340 0.154 0.000 0.205 58 L C -0.027 176.939 176.870 0.160 0.000 1.079 58 L CA 0.946 55.843 54.840 0.096 0.000 0.752 58 L CB 0.063 42.245 42.059 0.205 0.000 0.906 58 L HN 0.626 nan 8.230 nan 0.000 0.436 59 W N -1.406 119.766 121.300 -0.212 0.000 3.074 59 W HA 0.499 5.248 4.660 0.149 0.000 0.332 59 W C -1.185 175.136 176.519 -0.331 0.000 1.253 59 W CA -0.931 56.275 57.345 -0.231 0.000 1.180 59 W CB 0.715 30.127 29.460 -0.080 0.000 1.445 59 W HN -0.090 nan 8.180 nan 0.000 0.573 60 E N 2.248 122.384 120.200 -0.106 0.000 2.279 60 E HA 0.148 4.590 4.350 0.154 0.000 0.252 60 E C 0.737 177.379 176.600 0.071 0.000 0.894 60 E CA -0.332 55.947 56.400 -0.201 0.000 0.785 60 E CB 2.360 31.878 29.700 -0.303 0.000 1.237 60 E HN 0.527 nan 8.360 nan 0.000 0.418 61 K N 1.912 122.338 120.400 0.043 0.000 2.001 61 K HA -0.213 4.199 4.320 0.154 0.000 0.214 61 K C 1.861 178.551 176.600 0.149 0.000 1.050 61 K CA 2.396 58.819 56.287 0.227 0.000 0.934 61 K CB -0.104 32.488 32.500 0.153 0.000 0.718 61 K HN 0.529 nan 8.250 nan 0.000 0.443 62 S N 0.133 115.888 115.700 0.091 0.000 2.374 62 S HA -0.184 4.378 4.470 0.154 0.000 0.227 62 S C 1.935 176.592 174.600 0.095 0.000 1.037 62 S CA 1.889 60.141 58.200 0.086 0.000 1.024 62 S CB -0.581 62.663 63.200 0.073 0.000 0.861 62 S HN 0.474 nan 8.310 nan 0.000 0.456 63 S N -0.191 115.561 115.700 0.087 0.000 2.556 63 S HA 0.359 4.921 4.470 0.154 0.000 0.216 63 S C 0.809 175.492 174.600 0.138 0.000 0.970 63 S CA 0.526 58.793 58.200 0.113 0.000 0.912 63 S CB -0.183 63.053 63.200 0.060 0.000 0.790 63 S HN 0.923 nan 8.310 nan 0.000 0.504 64 S N 0.743 116.520 115.700 0.129 0.000 3.587 64 S HA -0.191 4.371 4.470 0.154 0.000 0.337 64 S C 0.093 174.757 174.600 0.105 0.000 1.119 64 S CA 0.432 58.716 58.200 0.141 0.000 0.976 64 S CB -1.399 61.887 63.200 0.144 0.000 0.922 64 S HN 0.798 nan 8.310 nan 0.000 0.503 65 R N -0.162 120.353 120.500 0.024 0.000 2.668 65 R HA 0.759 5.191 4.340 0.154 0.000 0.279 65 R C -0.541 175.767 176.300 0.013 0.000 0.976 65 R CA -0.675 55.378 56.100 -0.078 0.000 0.978 65 R CB 1.755 31.869 30.300 -0.310 0.000 1.133 65 R HN 0.158 nan 8.270 nan 0.000 0.484 66 V N 1.058 120.984 119.914 0.022 0.000 2.841 66 V HA 0.462 4.674 4.120 0.154 0.000 0.310 66 V C -0.357 175.800 176.094 0.106 0.000 1.090 66 V CA -1.114 61.259 62.300 0.122 0.000 0.930 66 V CB 1.934 33.855 31.823 0.164 0.000 1.014 66 V HN 0.953 nan 8.190 nan 0.000 0.425 67 A N 2.940 125.864 122.820 0.173 0.000 2.388 67 A HA 0.443 4.855 4.320 0.154 0.000 0.257 67 A C 0.172 177.919 177.584 0.271 0.000 1.095 67 A CA -0.189 51.959 52.037 0.184 0.000 0.791 67 A CB 0.022 19.152 19.000 0.217 0.000 1.029 67 A HN 0.961 nan 8.150 nan 0.000 0.489 68 N N 1.342 120.119 118.700 0.128 0.000 2.422 68 N HA 0.575 5.408 4.740 0.154 0.000 0.266 68 N C -1.031 174.531 175.510 0.086 0.000 1.007 68 N CA -0.423 52.644 53.050 0.028 0.000 0.941 68 N CB 0.487 38.942 38.487 -0.053 0.000 1.115 68 N HN 0.541 nan 8.380 nan 0.000 0.492 69 F N 0.797 120.785 119.950 0.063 0.000 2.613 69 F HA 0.538 5.165 4.527 0.167 0.000 0.314 69 F C -1.332 174.402 175.800 -0.110 0.000 1.075 69 F CA -0.926 57.007 58.000 -0.112 0.000 0.945 69 F CB 1.423 40.381 39.000 -0.070 0.000 1.310 69 F HN 0.300 nan 8.300 nan 0.000 0.467 70 Q N 1.342 121.139 119.800 -0.005 0.000 2.315 70 Q HA 0.525 4.957 4.340 0.154 0.000 0.273 70 Q C -1.616 174.385 176.000 0.002 0.000 1.053 70 Q CA -1.054 54.760 55.803 0.018 0.000 0.817 70 Q CB 2.470 31.163 28.738 -0.074 0.000 1.326 70 Q HN 0.821 nan 8.270 nan 0.000 0.423 71 S N 2.019 117.844 115.700 0.208 0.000 2.707 71 S HA 0.276 4.838 4.470 0.154 0.000 0.303 71 S C -1.282 173.519 174.600 0.335 0.000 1.132 71 S CA -0.421 57.987 58.200 0.347 0.000 1.046 71 S CB 1.135 64.475 63.200 0.234 0.000 1.004 71 S HN 0.483 nan 8.310 nan 0.000 0.483 72 Q N 4.329 124.360 119.800 0.384 0.000 2.316 72 Q HA 0.632 5.064 4.340 0.154 0.000 0.264 72 Q C -1.428 174.886 176.000 0.523 0.000 0.987 72 Q CA -0.529 55.426 55.803 0.253 0.000 0.852 72 Q CB 1.245 30.061 28.738 0.130 0.000 1.287 72 Q HN 0.751 nan 8.270 nan 0.000 0.448 73 F N -0.724 119.373 119.950 0.244 0.000 2.741 73 F HA 0.698 5.341 4.527 0.193 0.000 0.313 73 F C -1.122 174.748 175.800 0.117 0.000 1.153 73 F CA -1.019 57.133 58.000 0.253 0.000 0.931 73 F CB 1.412 40.579 39.000 0.278 0.000 1.335 73 F HN 0.288 nan 8.300 nan 0.000 0.460 74 S N 1.264 117.152 115.700 0.314 0.000 2.541 74 S HA 0.884 5.446 4.470 0.154 0.000 0.280 74 S C -1.429 173.296 174.600 0.207 0.000 1.112 74 S CA -0.565 57.696 58.200 0.101 0.000 0.925 74 S CB 1.183 64.418 63.200 0.058 0.000 1.067 74 S HN 1.166 nan 8.310 nan 0.000 0.479 75 F N 0.944 120.928 119.950 0.056 0.000 2.662 75 F HA 0.880 5.508 4.527 0.168 0.000 0.312 75 F C -0.746 175.101 175.800 0.077 0.000 1.113 75 F CA -0.781 57.246 58.000 0.044 0.000 0.951 75 F CB 1.242 40.246 39.000 0.006 0.000 1.344 75 F HN 0.577 nan 8.300 nan 0.000 0.462 76 S N 1.376 117.284 115.700 0.348 0.000 2.564 76 S HA 0.877 5.439 4.470 0.154 0.000 0.274 76 S C -1.641 173.156 174.600 0.329 0.000 1.124 76 S CA -0.878 57.476 58.200 0.257 0.000 0.869 76 S CB 1.952 65.235 63.200 0.139 0.000 1.105 76 S HN 0.882 nan 8.310 nan 0.000 0.472 77 L N 1.109 122.495 121.223 0.272 0.000 2.381 77 L HA 0.717 5.149 4.340 0.154 0.000 0.268 77 L C -0.498 176.424 176.870 0.087 0.000 0.997 77 L CA -0.665 54.273 54.840 0.162 0.000 0.818 77 L CB 2.244 44.437 42.059 0.223 0.000 1.310 77 L HN 0.778 nan 8.230 nan 0.000 0.416 78 K N 1.313 121.732 120.400 0.031 0.000 2.501 78 K HA 0.707 5.119 4.320 0.154 0.000 0.252 78 K C -1.561 175.055 176.600 0.027 0.000 0.934 78 K CA -0.329 55.978 56.287 0.033 0.000 0.797 78 K CB 2.311 34.836 32.500 0.041 0.000 1.270 78 K HN 0.550 nan 8.250 nan 0.000 0.431 79 S N 3.008 118.727 115.700 0.031 0.000 2.542 79 S HA 0.400 4.963 4.470 0.154 0.000 0.276 79 S C -2.384 172.235 174.600 0.031 0.000 1.148 79 S CA -1.050 57.175 58.200 0.042 0.000 0.886 79 S CB 1.388 64.590 63.200 0.004 0.000 1.109 79 S HN 0.589 nan 8.310 nan 0.000 0.458 80 P HA 0.174 nan 4.420 nan 0.000 0.236 80 P C 0.162 177.464 177.300 0.004 0.000 1.177 80 P CA 0.172 63.294 63.100 0.038 0.000 0.773 80 P CB 0.058 31.800 31.700 0.070 0.000 0.878 81 L N 0.616 121.816 121.223 -0.040 0.000 2.453 81 L HA 0.124 4.556 4.340 0.154 0.000 0.261 81 L C 2.046 178.887 176.870 -0.049 0.000 1.179 81 L CA -0.156 54.633 54.840 -0.085 0.000 0.813 81 L CB 0.525 42.450 42.059 -0.224 0.000 1.110 81 L HN -0.082 nan 8.230 nan 0.000 0.466 82 S N -0.170 115.509 115.700 -0.036 0.000 2.489 82 S HA -0.064 4.498 4.470 0.154 0.000 0.228 82 S C 0.676 175.274 174.600 -0.003 0.000 0.995 82 S CA 0.434 58.625 58.200 -0.015 0.000 0.934 82 S CB -0.372 62.821 63.200 -0.011 0.000 0.771 82 S HN 0.831 nan 8.310 nan 0.000 0.522 83 N N 1.346 120.042 118.700 -0.008 0.000 2.757 83 N HA 0.351 5.184 4.740 0.154 0.000 0.296 83 N C 0.003 175.551 175.510 0.063 0.000 1.874 83 N CA -0.350 52.730 53.050 0.050 0.000 0.885 83 N CB 0.079 38.615 38.487 0.081 0.000 1.242 83 N HN 0.236 nan 8.380 nan 0.000 0.488 84 G N -0.075 108.738 108.800 0.022 0.000 2.414 84 G HA2 0.480 4.532 3.960 0.154 0.000 0.236 84 G HA3 0.480 4.532 3.960 0.154 0.000 0.236 84 G C -0.418 174.536 174.900 0.089 0.000 1.293 84 G CA 0.085 45.179 45.100 -0.010 0.000 0.869 84 G HN 0.710 nan 8.290 nan 0.000 0.556 85 A N 1.388 124.226 122.820 0.030 0.000 2.566 85 A HA 0.716 5.128 4.320 0.154 0.000 0.292 85 A C 0.262 177.961 177.584 0.192 0.000 1.112 85 A CA -0.585 51.502 52.037 0.083 0.000 0.707 85 A CB 1.498 20.334 19.000 -0.274 0.000 1.302 85 A HN 0.533 nan 8.150 nan 0.000 0.409 86 D N -0.487 120.074 120.400 0.269 0.000 2.454 86 D HA 0.391 5.123 4.640 0.154 0.000 0.219 86 D C 0.685 177.167 176.300 0.303 0.000 1.081 86 D CA 1.466 55.599 54.000 0.221 0.000 0.867 86 D CB 1.289 42.160 40.800 0.117 0.000 1.054 86 D HN 1.133 nan 8.370 nan 0.000 0.500 87 G N 1.018 110.040 108.800 0.370 0.000 2.359 87 G HA2 0.170 4.222 3.960 0.154 0.000 0.314 87 G HA3 0.170 4.222 3.960 0.154 0.000 0.314 87 G C -1.955 172.955 174.900 0.016 0.000 1.364 87 G CA -0.786 44.487 45.100 0.288 0.000 0.978 87 G HN 0.088 nan 8.290 nan 0.000 0.615 88 I N 0.007 120.604 120.570 0.044 0.000 2.689 88 I HA 0.851 5.113 4.170 0.154 0.000 0.299 88 I C -0.176 175.971 176.117 0.049 0.000 1.059 88 I CA -1.000 60.242 61.300 -0.097 0.000 1.055 88 I CB 1.918 39.747 38.000 -0.284 0.000 1.243 88 I HN 1.488 nan 8.210 nan 0.000 0.425 89 A N 5.782 128.632 122.820 0.050 0.000 2.475 89 A HA 0.638 5.050 4.320 0.154 0.000 0.301 89 A C -1.642 176.022 177.584 0.134 0.000 1.059 89 A CA -0.444 51.675 52.037 0.136 0.000 0.710 89 A CB 1.275 20.274 19.000 -0.001 0.000 1.288 89 A HN 0.644 nan 8.150 nan 0.000 0.408 90 F N 3.173 123.104 119.950 -0.031 0.000 2.408 90 F HA 0.757 5.379 4.527 0.158 0.000 0.344 90 F C -0.849 174.866 175.800 -0.140 0.000 1.112 90 F CA -1.496 56.190 58.000 -0.523 0.000 1.096 90 F CB 0.695 39.415 39.000 -0.467 0.000 1.129 90 F HN 0.590 nan 8.300 nan 0.000 0.486 91 F N 5.096 124.272 119.950 -1.290 0.000 2.643 91 F HA 0.820 5.251 4.527 -0.159 0.000 0.314 91 F C -2.034 173.200 175.800 -0.944 0.000 1.096 91 F CA -2.051 55.397 58.000 -0.922 0.000 0.953 91 F CB 1.094 39.779 39.000 -0.525 0.000 1.345 91 F HN 0.292 nan 8.300 nan 0.000 0.468 92 I N 2.147 122.377 120.570 -0.565 0.000 2.499 92 I HA 0.813 5.075 4.170 0.154 0.000 0.288 92 I C -0.491 175.494 176.117 -0.220 0.000 1.048 92 I CA -0.826 60.171 61.300 -0.504 0.000 1.062 92 I CB 1.580 39.360 38.000 -0.365 0.000 1.238 92 I HN 1.058 nan 8.210 nan 0.000 0.426 93 A N 6.754 129.447 122.820 -0.213 0.000 2.583 93 A HA 0.910 5.322 4.320 0.154 0.000 0.289 93 A C -2.984 174.570 177.584 -0.049 0.000 1.151 93 A CA -1.685 50.319 52.037 -0.055 0.000 0.695 93 A CB 1.486 20.534 19.000 0.079 0.000 1.290 93 A HN 0.369 nan 8.150 nan 0.000 0.419 94 P HA 0.215 nan 4.420 nan 0.000 0.269 94 P C -2.012 175.279 177.300 -0.015 0.000 1.209 94 P CA -0.769 62.334 63.100 0.006 0.000 0.776 94 P CB 0.224 31.931 31.700 0.012 0.000 0.876 95 P HA -0.206 nan 4.420 nan 0.000 0.217 95 P C 0.568 177.844 177.300 -0.041 0.000 1.148 95 P CA 1.619 64.701 63.100 -0.030 0.000 0.834 95 P CB -0.248 31.435 31.700 -0.028 0.000 0.783 96 D N -2.544 117.836 120.400 -0.033 0.000 2.336 96 D HA -0.007 4.725 4.640 0.154 0.000 0.228 96 D C 0.234 176.518 176.300 -0.026 0.000 1.120 96 D CA 0.010 53.990 54.000 -0.034 0.000 0.839 96 D CB -1.321 39.459 40.800 -0.033 0.000 0.932 96 D HN -0.023 nan 8.370 nan 0.000 0.509 97 T N 0.562 115.105 114.554 -0.018 0.000 2.934 97 T HA 0.305 4.747 4.350 0.154 0.000 0.306 97 T C 0.135 174.830 174.700 -0.008 0.000 1.042 97 T CA 0.296 62.392 62.100 -0.005 0.000 1.145 97 T CB 0.304 69.199 68.868 0.045 0.000 0.982 97 T HN 0.431 nan 8.240 nan 0.000 0.544 98 T N 2.397 116.933 114.554 -0.030 0.000 2.865 98 T HA 0.584 5.026 4.350 0.154 0.000 0.294 98 T C 0.023 174.681 174.700 -0.070 0.000 1.119 98 T CA -1.012 61.065 62.100 -0.037 0.000 1.007 98 T CB 0.749 69.597 68.868 -0.035 0.000 1.225 98 T HN 0.556 nan 8.240 nan 0.000 0.515 99 I N 2.642 123.170 120.570 -0.071 0.000 2.587 99 I HA 0.207 4.469 4.170 0.154 0.000 0.284 99 I C -2.049 174.016 176.117 -0.087 0.000 1.134 99 I CA -1.592 59.648 61.300 -0.100 0.000 1.410 99 I CB 0.188 38.140 38.000 -0.081 0.000 1.392 99 I HN 0.456 nan 8.210 nan 0.000 0.545 100 P HA 0.108 nan 4.420 nan 0.000 0.272 100 P C -0.649 176.618 177.300 -0.055 0.000 1.223 100 P CA -0.326 62.728 63.100 -0.077 0.000 0.784 100 P CB 0.566 32.213 31.700 -0.088 0.000 0.923 101 S N 1.337 117.014 115.700 -0.038 0.000 2.537 101 S HA 0.348 4.910 4.470 0.154 0.000 0.286 101 S C 1.440 176.027 174.600 -0.021 0.000 1.299 101 S CA 0.815 58.999 58.200 -0.027 0.000 1.067 101 S CB -0.411 62.777 63.200 -0.020 0.000 0.864 101 S HN 0.920 nan 8.310 nan 0.000 0.494 102 G N 2.282 111.072 108.800 -0.017 0.000 2.153 102 G HA2 -0.323 3.729 3.960 0.154 0.000 0.252 102 G HA3 -0.323 3.729 3.960 0.154 0.000 0.252 102 G C 0.692 175.588 174.900 -0.006 0.000 0.994 102 G CA 0.444 45.539 45.100 -0.007 0.000 0.698 102 G HN 1.071 nan 8.290 nan 0.000 0.521 103 S N -0.347 115.338 115.700 -0.025 0.000 2.701 103 S HA 0.486 5.048 4.470 0.154 0.000 0.220 103 S C 1.536 176.120 174.600 -0.027 0.000 0.954 103 S CA 0.746 58.928 58.200 -0.031 0.000 0.936 103 S CB 0.337 63.491 63.200 -0.078 0.000 0.777 103 S HN 1.469 nan 8.310 nan 0.000 0.518 104 G N 0.675 109.466 108.800 -0.015 0.000 2.570 104 G HA2 0.484 4.536 3.960 0.154 0.000 0.276 104 G HA3 0.484 4.536 3.960 0.154 0.000 0.276 104 G C 0.882 175.793 174.900 0.018 0.000 1.346 104 G CA -0.178 44.915 45.100 -0.011 0.000 1.034 104 G HN 1.122 nan 8.290 nan 0.000 0.512 105 G N -0.640 108.168 108.800 0.013 0.000 2.596 105 G HA2 0.012 4.064 3.960 0.154 0.000 0.295 105 G HA3 0.012 4.064 3.960 0.154 0.000 0.295 105 G C 1.489 176.445 174.900 0.093 0.000 1.240 105 G CA 0.975 46.092 45.100 0.028 0.000 0.985 105 G HN 1.835 nan 8.290 nan 0.000 0.555 106 G N -0.272 108.646 108.800 0.198 0.000 2.708 106 G HA2 0.237 4.289 3.960 0.154 0.000 0.210 106 G HA3 0.237 4.289 3.960 0.154 0.000 0.210 106 G C 1.537 176.627 174.900 0.316 0.000 1.141 106 G CA 1.058 46.380 45.100 0.369 0.000 0.788 106 G HN 0.671 nan 8.290 nan 0.000 0.531 107 L N -0.197 121.122 121.223 0.159 0.000 2.591 107 L HA 0.298 4.730 4.340 0.154 0.000 0.228 107 L C 1.115 178.021 176.870 0.061 0.000 1.133 107 L CA -0.154 54.726 54.840 0.066 0.000 0.880 107 L CB -0.153 41.925 42.059 0.032 0.000 1.033 107 L HN 0.137 nan 8.230 nan 0.000 0.450 108 L N 0.462 121.703 121.223 0.030 0.000 4.137 108 L HA -0.325 4.107 4.340 0.154 0.000 0.421 108 L C 1.216 177.988 176.870 -0.164 0.000 1.162 108 L CA 0.458 55.264 54.840 -0.056 0.000 0.978 108 L CB -2.421 39.618 42.059 -0.033 0.000 1.957 108 L HN 0.579 nan 8.230 nan 0.000 0.978 109 G N -1.118 107.592 108.800 -0.150 0.000 2.148 109 G HA2 -0.328 3.724 3.960 0.154 0.000 0.254 109 G HA3 -0.328 3.724 3.960 0.154 0.000 0.254 109 G C 0.623 175.311 174.900 -0.353 0.000 0.981 109 G CA 0.522 45.492 45.100 -0.216 0.000 0.670 109 G HN 0.428 nan 8.290 nan 0.000 0.528 110 L N -2.150 118.836 121.223 -0.395 0.000 2.500 110 L HA 0.482 4.914 4.340 0.154 0.000 0.219 110 L C 0.702 177.071 176.870 -0.835 0.000 1.057 110 L CA 0.255 54.658 54.840 -0.728 0.000 0.854 110 L CB 0.193 41.703 42.059 -0.915 0.000 1.078 110 L HN 0.154 nan 8.230 nan 0.000 0.480 111 F N -0.303 119.519 119.950 -0.214 0.000 2.577 111 F HA 0.661 5.295 4.527 0.178 0.000 0.318 111 F C 0.333 176.044 175.800 -0.148 0.000 1.065 111 F CA -1.093 56.797 58.000 -0.183 0.000 0.929 111 F CB 1.250 40.117 39.000 -0.223 0.000 1.237 111 F HN -0.294 nan 8.300 nan 0.000 0.468 112 A N 2.353 125.220 122.820 0.078 0.000 2.327 112 A HA 0.558 4.970 4.320 0.154 0.000 0.283 112 A C -1.991 175.599 177.584 0.011 0.000 1.127 112 A CA -1.490 50.559 52.037 0.019 0.000 0.810 112 A CB 0.502 19.504 19.000 0.003 0.000 1.066 112 A HN 0.586 nan 8.150 nan 0.000 0.492 113 P HA -0.180 nan 4.420 nan 0.000 0.216 113 P C 1.665 178.954 177.300 -0.019 0.000 1.157 113 P CA 2.177 65.270 63.100 -0.010 0.000 0.880 113 P CB 0.143 31.851 31.700 0.015 0.000 0.791 114 G N -1.389 107.406 108.800 -0.008 0.000 2.448 114 G HA2 -0.183 3.869 3.960 0.154 0.000 0.219 114 G HA3 -0.183 3.869 3.960 0.154 0.000 0.219 114 G C 1.050 175.939 174.900 -0.018 0.000 1.127 114 G CA 1.611 46.706 45.100 -0.008 0.000 0.766 114 G HN 0.424 nan 8.290 nan 0.000 0.552 115 T N -3.134 111.408 114.554 -0.020 0.000 3.145 115 T HA 0.603 5.045 4.350 0.154 0.000 0.281 115 T C 2.037 176.701 174.700 -0.059 0.000 1.003 115 T CA 0.817 62.903 62.100 -0.023 0.000 0.901 115 T CB 0.822 69.695 68.868 0.007 0.000 1.112 115 T HN 0.228 nan 8.240 nan 0.000 0.535 116 A N 2.140 124.883 122.820 -0.129 0.000 1.986 116 A HA -0.150 4.262 4.320 0.154 0.000 0.220 116 A C 2.078 179.350 177.584 -0.520 0.000 1.171 116 A CA 1.372 53.199 52.037 -0.351 0.000 0.640 116 A CB -0.485 18.238 19.000 -0.462 0.000 0.811 116 A HN 0.629 nan 8.150 nan 0.000 0.451 117 Q N -1.150 118.463 119.800 -0.313 0.000 2.179 117 Q HA 0.110 4.543 4.340 0.154 0.000 0.213 117 Q C -0.374 175.539 176.000 -0.146 0.000 0.833 117 Q CA -0.375 55.269 55.803 -0.265 0.000 0.990 117 Q CB 0.288 28.913 28.738 -0.189 0.000 1.132 117 Q HN 0.479 nan 8.270 nan 0.000 0.493 118 N N 1.412 120.048 118.700 -0.106 0.000 2.558 118 N HA 0.004 4.836 4.740 0.154 0.000 0.233 118 N C 0.850 176.343 175.510 -0.028 0.000 1.038 118 N CA 0.185 53.206 53.050 -0.049 0.000 0.934 118 N CB 1.186 39.657 38.487 -0.026 0.000 1.175 118 N HN 0.141 nan 8.380 nan 0.000 0.512 119 T N -0.693 113.846 114.554 -0.026 0.000 2.929 119 T HA -0.161 4.282 4.350 0.154 0.000 0.271 119 T C 1.524 176.236 174.700 0.020 0.000 1.085 119 T CA 1.475 63.575 62.100 0.000 0.000 1.125 119 T CB -0.223 68.645 68.868 -0.000 0.000 0.874 119 T HN 0.392 nan 8.240 nan 0.000 0.494 120 S N 0.471 116.180 115.700 0.014 0.000 2.593 120 S HA 0.539 5.101 4.470 0.154 0.000 0.217 120 S C 1.859 176.473 174.600 0.023 0.000 0.966 120 S CA 0.007 58.219 58.200 0.020 0.000 0.914 120 S CB -0.122 63.087 63.200 0.015 0.000 0.776 120 S HN 0.667 nan 8.310 nan 0.000 0.523 121 A N 1.251 124.085 122.820 0.025 0.000 2.348 121 A HA 0.398 4.811 4.320 0.154 0.000 0.224 121 A C 0.496 178.104 177.584 0.039 0.000 1.227 121 A CA -0.465 51.588 52.037 0.026 0.000 0.885 121 A CB 0.064 19.076 19.000 0.019 0.000 0.933 121 A HN 0.471 nan 8.150 nan 0.000 0.506 122 N N -0.329 118.404 118.700 0.055 0.000 2.380 122 N HA 0.432 5.264 4.740 0.154 0.000 0.290 122 N C -1.237 174.302 175.510 0.048 0.000 1.236 122 N CA -0.369 52.719 53.050 0.063 0.000 0.780 122 N CB 1.283 39.865 38.487 0.158 0.000 1.438 122 N HN 0.187 nan 8.380 nan 0.000 0.491 123 Q N 1.164 120.977 119.800 0.021 0.000 3.021 123 Q HA 0.458 4.890 4.340 0.154 0.000 0.234 123 Q C -1.720 174.278 176.000 -0.003 0.000 0.930 123 Q CA -0.323 55.495 55.803 0.025 0.000 0.714 123 Q CB 1.972 30.729 28.738 0.031 0.000 1.325 123 Q HN 0.331 nan 8.270 nan 0.000 0.473 124 V N 3.013 122.929 119.914 0.003 0.000 3.023 124 V HA 0.569 4.781 4.120 0.154 0.000 0.294 124 V C -1.894 174.207 176.094 0.011 0.000 1.324 124 V CA -0.475 61.809 62.300 -0.027 0.000 0.979 124 V CB 2.236 33.959 31.823 -0.167 0.000 1.093 124 V HN 0.607 nan 8.190 nan 0.000 0.434 125 I N 5.594 126.162 120.570 -0.004 0.000 2.436 125 I HA 0.870 5.132 4.170 0.154 0.000 0.289 125 I C -0.020 176.093 176.117 -0.007 0.000 1.010 125 I CA -0.447 60.865 61.300 0.020 0.000 1.098 125 I CB 1.855 39.873 38.000 0.030 0.000 1.266 125 I HN 0.886 nan 8.210 nan 0.000 0.434 126 A N 5.666 128.504 122.820 0.030 0.000 2.539 126 A HA 0.834 5.246 4.320 0.154 0.000 0.296 126 A C -1.450 176.183 177.584 0.082 0.000 1.073 126 A CA -0.514 51.536 52.037 0.022 0.000 0.700 126 A CB 2.079 21.072 19.000 -0.011 0.000 1.296 126 A HN 0.345 nan 8.150 nan 0.000 0.405 127 V N 2.454 122.458 119.914 0.150 0.000 2.350 127 V HA 0.392 4.604 4.120 0.154 0.000 0.285 127 V C -0.140 175.965 176.094 0.018 0.000 1.014 127 V CA -0.341 62.034 62.300 0.125 0.000 0.831 127 V CB 0.998 33.029 31.823 0.347 0.000 1.000 127 V HN 0.997 nan 8.190 nan 0.000 0.433 128 E N 4.192 124.290 120.200 -0.171 0.000 2.214 128 E HA 0.672 5.114 4.350 0.154 0.000 0.274 128 E C -1.574 174.667 176.600 -0.598 0.000 0.977 128 E CA -0.731 55.562 56.400 -0.179 0.000 0.827 128 E CB 1.778 31.454 29.700 -0.039 0.000 1.130 128 E HN 0.398 nan 8.360 nan 0.000 0.394 129 F N 1.597 121.461 119.950 -0.143 0.000 2.434 129 F HA 0.230 4.843 4.527 0.143 0.000 0.367 129 F C -0.417 175.352 175.800 -0.053 0.000 1.093 129 F CA -0.942 56.846 58.000 -0.353 0.000 1.085 129 F CB 1.323 40.054 39.000 -0.448 0.000 1.322 129 F HN 0.440 nan 8.300 nan 0.000 0.452 130 D N 1.762 122.156 120.400 -0.009 0.000 2.373 130 D HA 0.167 4.900 4.640 0.154 0.000 0.227 130 D C 0.950 177.386 176.300 0.228 0.000 1.091 130 D CA -0.032 53.988 54.000 0.032 0.000 0.840 130 D CB 1.511 42.122 40.800 -0.315 0.000 1.060 130 D HN 0.564 nan 8.370 nan 0.000 0.502 131 T N 0.798 115.594 114.554 0.403 0.000 3.069 131 T HA 0.195 4.638 4.350 0.154 0.000 0.252 131 T C 0.404 175.374 174.700 0.450 0.000 1.053 131 T CA -0.349 62.013 62.100 0.437 0.000 0.964 131 T CB -0.129 68.968 68.868 0.383 0.000 1.005 131 T HN 0.209 nan 8.240 nan 0.000 0.532 132 F N 3.065 123.156 119.950 0.235 0.000 2.477 132 F HA 0.516 5.135 4.527 0.154 0.000 0.335 132 F C -0.736 175.114 175.800 0.083 0.000 1.130 132 F CA -1.910 56.113 58.000 0.038 0.000 0.948 132 F CB 1.489 40.493 39.000 0.008 0.000 1.154 132 F HN 0.198 nan 8.300 nan 0.000 0.439 133 Y N 3.493 123.524 120.300 -0.449 0.000 2.738 133 Y HA 0.657 5.298 4.550 0.151 0.000 0.249 133 Y C 0.234 175.852 175.900 -0.469 0.000 1.153 133 Y CA -1.026 56.889 58.100 -0.308 0.000 1.165 133 Y CB -0.956 37.428 38.460 -0.127 0.000 1.235 133 Y HN 0.570 nan 8.280 nan 0.000 0.559 134 A N 1.971 124.179 122.820 -1.021 0.000 2.563 134 A HA -0.006 4.406 4.320 0.154 0.000 0.256 134 A C 1.156 178.537 177.584 -0.337 0.000 1.056 134 A CA 0.048 51.704 52.037 -0.635 0.000 0.775 134 A CB 0.364 19.020 19.000 -0.573 0.000 0.973 134 A HN 0.561 nan 8.150 nan 0.000 0.516 135 Q N 1.704 121.363 119.800 -0.235 0.000 2.439 135 Q HA -0.158 4.274 4.340 0.154 0.000 0.211 135 Q C 0.817 176.711 176.000 -0.176 0.000 0.978 135 Q CA 1.617 57.303 55.803 -0.196 0.000 0.897 135 Q CB -0.050 28.610 28.738 -0.130 0.000 0.956 135 Q HN 1.015 nan 8.270 nan 0.000 0.483 136 D N -1.197 119.114 120.400 -0.148 0.000 2.327 136 D HA -0.053 4.679 4.640 0.154 0.000 0.205 136 D C 1.567 177.806 176.300 -0.102 0.000 0.989 136 D CA 1.040 54.979 54.000 -0.102 0.000 0.873 136 D CB -0.084 40.679 40.800 -0.063 0.000 0.955 136 D HN 0.149 nan 8.370 nan 0.000 0.515 137 S N -0.729 114.895 115.700 -0.127 0.000 2.731 137 S HA 0.113 4.675 4.470 0.154 0.000 0.244 137 S C 0.927 175.315 174.600 -0.353 0.000 1.084 137 S CA -0.471 57.665 58.200 -0.107 0.000 0.877 137 S CB -0.449 62.774 63.200 0.039 0.000 0.798 137 S HN 0.063 nan 8.310 nan 0.000 0.496 138 N N 3.008 121.406 118.700 -0.503 0.000 3.271 138 N HA 0.145 4.977 4.740 0.154 0.000 0.303 138 N C 0.646 175.450 175.510 -1.176 0.000 1.415 138 N CA 0.522 52.873 53.050 -1.165 0.000 1.159 138 N CB 0.814 38.971 38.487 -0.550 0.000 1.432 138 N HN 0.641 nan 8.380 nan 0.000 0.521 139 T N -2.254 111.734 114.554 -0.945 0.000 2.897 139 T HA -0.153 4.289 4.350 0.154 0.000 0.271 139 T C 1.545 176.054 174.700 -0.318 0.000 1.084 139 T CA 0.729 62.560 62.100 -0.447 0.000 1.123 139 T CB -0.400 68.359 68.868 -0.182 0.000 0.865 139 T HN 0.641 nan 8.240 nan 0.000 0.496 140 W N 1.202 122.477 121.300 -0.042 0.000 2.905 140 W HA 0.440 5.193 4.660 0.156 0.000 0.251 140 W C -0.269 176.193 176.519 -0.094 0.000 1.305 140 W CA -0.773 56.530 57.345 -0.070 0.000 1.465 140 W CB -0.359 29.052 29.460 -0.082 0.000 1.122 140 W HN -0.066 nan 8.180 nan 0.000 0.659 141 D N 2.586 122.800 120.400 -0.311 0.000 2.329 141 D HA 0.187 4.919 4.640 0.154 0.000 0.246 141 D C -1.868 174.247 176.300 -0.308 0.000 1.111 141 D CA -1.810 52.066 54.000 -0.206 0.000 0.941 141 D CB 0.795 41.526 40.800 -0.114 0.000 1.169 141 D HN -0.143 nan 8.370 nan 0.000 0.441 142 P HA 0.118 nan 4.420 nan 0.000 0.276 142 P C -0.226 176.648 177.300 -0.710 0.000 1.252 142 P CA -0.480 62.215 63.100 -0.675 0.000 0.802 142 P CB 0.672 31.762 31.700 -1.017 0.000 1.035 143 N N 0.837 119.159 118.700 -0.630 0.000 3.259 143 N HA 0.125 4.957 4.740 0.154 0.000 0.308 143 N C -1.181 174.034 175.510 -0.491 0.000 1.334 143 N CA -0.216 52.646 53.050 -0.313 0.000 1.202 143 N CB -1.216 37.229 38.487 -0.070 0.000 1.485 143 N HN 0.301 nan 8.380 nan 0.000 0.549 144 Y N -3.139 116.698 120.300 -0.772 0.000 2.732 144 Y HA 0.484 5.126 4.550 0.153 0.000 0.342 144 Y C -3.129 172.324 175.900 -0.745 0.000 1.203 144 Y CA -2.473 54.967 58.100 -1.099 0.000 1.092 144 Y CB -0.012 38.216 38.460 -0.388 0.000 1.345 144 Y HN -0.103 nan 8.280 nan 0.000 0.458 145 P HA 0.189 nan 4.420 nan 0.000 0.271 145 P C -0.911 176.687 177.300 0.496 0.000 1.218 145 P CA 0.858 64.088 63.100 0.217 0.000 0.780 145 P CB 0.810 32.610 31.700 0.166 0.000 0.901 146 H N 0.077 119.436 119.070 0.482 0.000 3.014 146 H HA 0.490 5.139 4.556 0.155 0.000 0.337 146 H C -1.255 174.176 175.328 0.172 0.000 1.320 146 H CA -1.032 55.251 56.048 0.390 0.000 1.128 146 H CB 0.466 30.392 29.762 0.274 0.000 1.862 146 H HN 0.208 nan 8.280 nan 0.000 0.536 147 I N 1.071 121.675 120.570 0.057 0.000 2.359 147 I HA 0.531 4.793 4.170 0.154 0.000 0.294 147 I C 0.503 176.572 176.117 -0.079 0.000 0.987 147 I CA -0.326 60.763 61.300 -0.351 0.000 1.225 147 I CB 1.803 39.530 38.000 -0.455 0.000 1.366 147 I HN 0.764 nan 8.210 nan 0.000 0.466 148 G N 6.352 115.074 108.800 -0.129 0.000 2.563 148 G HA2 0.737 4.790 3.960 0.154 0.000 0.302 148 G HA3 0.737 4.790 3.960 0.154 0.000 0.302 148 G C -1.117 173.744 174.900 -0.065 0.000 1.301 148 G CA -0.525 44.576 45.100 0.001 0.000 0.965 148 G HN 0.446 nan 8.290 nan 0.000 0.480 149 I N 1.574 122.110 120.570 -0.057 0.000 2.339 149 I HA 0.254 4.516 4.170 0.154 0.000 0.290 149 I C -1.024 175.035 176.117 -0.096 0.000 0.994 149 I CA -0.726 60.537 61.300 -0.061 0.000 1.191 149 I CB 1.806 39.758 38.000 -0.080 0.000 1.343 149 I HN 0.227 nan 8.210 nan 0.000 0.458 150 D N 6.558 126.941 120.400 -0.029 0.000 2.256 150 D HA 0.400 5.132 4.640 0.154 0.000 0.240 150 D C -0.591 175.723 176.300 0.022 0.000 1.062 150 D CA -0.166 53.830 54.000 -0.007 0.000 0.832 150 D CB 2.639 43.490 40.800 0.085 0.000 1.135 150 D HN 0.031 nan 8.370 nan 0.000 0.484 151 V N 3.873 123.784 119.914 -0.005 0.000 2.357 151 V HA 0.197 4.409 4.120 0.154 0.000 0.281 151 V C 0.123 176.253 176.094 0.060 0.000 1.015 151 V CA -0.829 61.495 62.300 0.039 0.000 0.827 151 V CB 0.769 32.615 31.823 0.038 0.000 1.018 151 V HN 0.534 nan 8.190 nan 0.000 0.432 152 N N 1.607 120.387 118.700 0.133 0.000 2.753 152 N HA -0.180 4.652 4.740 0.154 0.000 0.251 152 N C 0.042 175.633 175.510 0.134 0.000 1.097 152 N CA 1.654 54.806 53.050 0.171 0.000 0.786 152 N CB -0.751 37.787 38.487 0.085 0.000 1.137 152 N HN 0.831 nan 8.380 nan 0.000 0.566 153 S N -1.162 114.524 115.700 -0.023 0.000 2.543 153 S HA 0.507 5.069 4.470 0.154 0.000 0.274 153 S C 0.407 174.488 174.600 -0.866 0.000 1.149 153 S CA -0.693 57.190 58.200 -0.529 0.000 0.866 153 S CB 1.021 64.038 63.200 -0.305 0.000 1.111 153 S HN 0.005 nan 8.310 nan 0.000 0.457 154 I N 2.904 122.632 120.570 -1.403 0.000 2.830 154 I HA 0.236 4.498 4.170 0.154 0.000 0.263 154 I C 1.213 176.974 176.117 -0.593 0.000 1.230 154 I CA 0.767 61.423 61.300 -1.074 0.000 1.480 154 I CB -0.269 36.917 38.000 -1.356 0.000 1.095 154 I HN 0.644 nan 8.210 nan 0.000 0.455 155 R N 1.059 121.287 120.500 -0.453 0.000 2.272 155 R HA 0.217 4.649 4.340 0.154 0.000 0.334 155 R C -0.163 176.064 176.300 -0.121 0.000 1.117 155 R CA -0.110 55.904 56.100 -0.144 0.000 0.966 155 R CB 0.172 30.428 30.300 -0.073 0.000 1.049 155 R HN 0.197 nan 8.270 nan 0.000 0.477 156 S N 2.684 118.347 115.700 -0.061 0.000 2.558 156 S HA -0.099 4.463 4.470 0.154 0.000 0.293 156 S C 1.315 175.846 174.600 -0.114 0.000 1.292 156 S CA -0.400 57.754 58.200 -0.077 0.000 1.063 156 S CB 1.621 64.806 63.200 -0.024 0.000 0.831 156 S HN 0.623 nan 8.310 nan 0.000 0.499 157 V N 2.447 122.241 119.914 -0.199 0.000 2.809 157 V HA 0.111 4.323 4.120 0.154 0.000 0.256 157 V C 0.650 176.623 176.094 -0.202 0.000 1.080 157 V CA 1.622 63.769 62.300 -0.256 0.000 1.102 157 V CB -0.537 30.946 31.823 -0.567 0.000 0.705 157 V HN 0.814 nan 8.190 nan 0.000 0.475 158 K N -0.187 120.110 120.400 -0.171 0.000 2.572 158 K HA 0.440 4.852 4.320 0.154 0.000 0.263 158 K C -1.020 175.569 176.600 -0.017 0.000 0.932 158 K CA -0.020 56.229 56.287 -0.063 0.000 0.838 158 K CB 2.007 34.488 32.500 -0.031 0.000 1.366 158 K HN 0.198 nan 8.250 nan 0.000 0.425 159 T N -0.800 113.773 114.554 0.031 0.000 2.896 159 T HA 0.744 5.186 4.350 0.154 0.000 0.297 159 T C -0.591 174.194 174.700 0.142 0.000 1.108 159 T CA -0.639 61.512 62.100 0.086 0.000 1.004 159 T CB 1.508 70.398 68.868 0.038 0.000 1.159 159 T HN 0.551 nan 8.240 nan 0.000 0.499 160 V N -1.340 118.692 119.914 0.196 0.000 2.925 160 V HA 0.713 4.925 4.120 0.154 0.000 0.311 160 V C -0.258 176.006 176.094 0.284 0.000 1.104 160 V CA -1.402 61.020 62.300 0.204 0.000 0.954 160 V CB 1.678 33.609 31.823 0.180 0.000 1.022 160 V HN 1.208 nan 8.190 nan 0.000 0.427 161 K N 1.704 122.213 120.400 0.182 0.000 2.382 161 K HA 0.332 4.744 4.320 0.154 0.000 0.275 161 K C -1.223 175.570 176.600 0.323 0.000 1.009 161 K CA -0.134 56.227 56.287 0.123 0.000 0.970 161 K CB 0.671 33.026 32.500 -0.242 0.000 0.934 161 K HN 0.841 nan 8.250 nan 0.000 0.479 162 W N 3.582 124.919 121.300 0.061 0.000 3.033 162 W HA 0.322 5.077 4.660 0.157 0.000 0.336 162 W C -1.641 174.886 176.519 0.013 0.000 1.173 162 W CA -0.766 56.500 57.345 -0.132 0.000 1.185 162 W CB 1.355 30.687 29.460 -0.213 0.000 1.425 162 W HN 0.505 nan 8.180 nan 0.000 0.536 163 D N 4.251 124.319 120.400 -0.553 0.000 2.256 163 D HA 0.207 4.939 4.640 0.154 0.000 0.240 163 D C -0.518 175.206 176.300 -0.961 0.000 1.062 163 D CA -0.639 53.081 54.000 -0.466 0.000 0.832 163 D CB 1.854 42.623 40.800 -0.053 0.000 1.135 163 D HN 0.315 nan 8.370 nan 0.000 0.484 164 R N 2.526 122.555 120.500 -0.785 0.000 2.340 164 R HA 0.285 4.717 4.340 0.154 0.000 0.300 164 R C -0.464 175.649 176.300 -0.311 0.000 1.069 164 R CA -0.349 55.353 56.100 -0.664 0.000 0.984 164 R CB 0.695 30.782 30.300 -0.355 0.000 1.003 164 R HN 0.352 nan 8.270 nan 0.000 0.459 165 R N 3.373 123.751 120.500 -0.204 0.000 2.435 165 R HA 0.105 4.537 4.340 0.154 0.000 0.308 165 R C -1.246 175.005 176.300 -0.080 0.000 0.975 165 R CA -0.806 55.158 56.100 -0.228 0.000 0.867 165 R CB 1.519 31.495 30.300 -0.539 0.000 1.171 165 R HN 0.685 nan 8.270 nan 0.000 0.470 166 D N 1.020 121.387 120.400 -0.056 0.000 2.487 166 D HA 0.109 4.842 4.640 0.154 0.000 0.243 166 D C 1.225 177.527 176.300 0.003 0.000 1.154 166 D CA 1.945 55.942 54.000 -0.006 0.000 0.876 166 D CB 0.593 41.387 40.800 -0.009 0.000 1.161 166 D HN 0.745 nan 8.370 nan 0.000 0.478 167 G N 2.808 111.631 108.800 0.039 0.000 2.168 167 G HA2 -0.321 3.732 3.960 0.154 0.000 0.263 167 G HA3 -0.321 3.732 3.960 0.154 0.000 0.263 167 G C 0.184 175.111 174.900 0.045 0.000 0.977 167 G CA 0.173 45.299 45.100 0.043 0.000 0.659 167 G HN 0.581 nan 8.290 nan 0.000 0.533 168 Q N 0.484 120.313 119.800 0.049 0.000 2.293 168 Q HA 0.557 4.989 4.340 0.154 0.000 0.261 168 Q C -0.198 175.889 176.000 0.145 0.000 0.960 168 Q CA -0.384 55.458 55.803 0.066 0.000 0.882 168 Q CB 1.570 30.289 28.738 -0.032 0.000 1.275 168 Q HN 0.246 nan 8.270 nan 0.000 0.445 169 S N 2.075 117.839 115.700 0.107 0.000 2.549 169 S HA 0.242 4.804 4.470 0.154 0.000 0.279 169 S C -0.527 174.067 174.600 -0.010 0.000 1.321 169 S CA -0.480 57.734 58.200 0.023 0.000 1.054 169 S CB 0.361 63.571 63.200 0.017 0.000 0.899 169 S HN 0.370 nan 8.310 nan 0.000 0.497 170 L N 4.353 125.367 121.223 -0.347 0.000 2.296 170 L HA 0.454 4.886 4.340 0.154 0.000 0.286 170 L C -0.424 176.148 176.870 -0.497 0.000 1.023 170 L CA -0.182 54.328 54.840 -0.550 0.000 0.812 170 L CB 0.981 42.495 42.059 -0.909 0.000 1.223 170 L HN 0.505 nan 8.230 nan 0.000 0.421 171 N N 3.859 122.369 118.700 -0.317 0.000 2.438 171 N HA 0.512 5.344 4.740 0.154 0.000 0.282 171 N C -1.372 173.951 175.510 -0.311 0.000 1.037 171 N CA -0.262 52.636 53.050 -0.253 0.000 0.942 171 N CB 2.158 40.570 38.487 -0.125 0.000 1.136 171 N HN 0.351 nan 8.380 nan 0.000 0.481 172 V N 2.855 122.490 119.914 -0.465 0.000 2.656 172 V HA 0.459 4.671 4.120 0.154 0.000 0.307 172 V C -0.548 175.282 176.094 -0.440 0.000 1.051 172 V CA -0.864 61.123 62.300 -0.521 0.000 0.893 172 V CB 2.127 33.373 31.823 -0.961 0.000 0.999 172 V HN 0.429 nan 8.190 nan 0.000 0.426 173 L N 5.391 126.499 121.223 -0.191 0.000 2.376 173 L HA 0.759 5.191 4.340 0.154 0.000 0.275 173 L C -0.835 176.045 176.870 0.017 0.000 0.987 173 L CA -0.099 54.697 54.840 -0.073 0.000 0.828 173 L CB 1.813 43.852 42.059 -0.033 0.000 1.249 173 L HN 0.458 nan 8.230 nan 0.000 0.409 174 V N 4.060 124.029 119.914 0.093 0.000 2.417 174 V HA 0.678 4.890 4.120 0.154 0.000 0.291 174 V C 0.053 176.258 176.094 0.184 0.000 1.024 174 V CA -0.349 62.071 62.300 0.200 0.000 0.861 174 V CB 1.626 33.648 31.823 0.331 0.000 0.985 174 V HN 0.851 nan 8.190 nan 0.000 0.436 175 T N 4.612 119.226 114.554 0.100 0.000 2.906 175 T HA 0.730 5.173 4.350 0.154 0.000 0.295 175 T C -1.705 172.908 174.700 -0.144 0.000 1.061 175 T CA -0.397 61.674 62.100 -0.048 0.000 1.000 175 T CB 1.345 70.172 68.868 -0.068 0.000 1.103 175 T HN 0.434 nan 8.240 nan 0.000 0.486 176 F N 4.756 124.331 119.950 -0.625 0.000 2.536 176 F HA 0.595 5.217 4.527 0.158 0.000 0.322 176 F C -0.793 174.765 175.800 -0.402 0.000 1.144 176 F CA -1.096 56.536 58.000 -0.612 0.000 0.924 176 F CB 1.494 39.818 39.000 -1.126 0.000 1.181 176 F HN 0.509 nan 8.300 nan 0.000 0.438 177 N N 8.189 126.296 118.700 -0.989 0.000 2.476 177 N HA 0.365 5.197 4.740 0.154 0.000 0.257 177 N C -2.146 172.784 175.510 -0.966 0.000 0.970 177 N CA -2.540 50.087 53.050 -0.705 0.000 0.938 177 N CB 2.154 40.391 38.487 -0.417 0.000 1.144 177 N HN 0.334 nan 8.380 nan 0.000 0.500 178 P HA -0.044 nan 4.420 nan 0.000 0.223 178 P C 0.790 177.948 177.300 -0.236 0.000 1.151 178 P CA 0.764 63.634 63.100 -0.383 0.000 0.787 178 P CB 0.545 32.210 31.700 -0.059 0.000 0.788 179 S N -0.018 115.550 115.700 -0.220 0.000 2.371 179 S HA -0.075 4.487 4.470 0.154 0.000 0.224 179 S C 1.958 176.470 174.600 -0.148 0.000 1.029 179 S CA 2.080 60.196 58.200 -0.140 0.000 0.978 179 S CB -0.993 62.138 63.200 -0.115 0.000 0.833 179 S HN 0.447 nan 8.310 nan 0.000 0.466 180 T N -1.643 112.788 114.554 -0.205 0.000 3.022 180 T HA 0.293 4.735 4.350 0.154 0.000 0.250 180 T C 0.638 175.221 174.700 -0.195 0.000 1.060 180 T CA -0.156 61.840 62.100 -0.174 0.000 1.013 180 T CB -0.101 68.668 68.868 -0.165 0.000 0.982 180 T HN 0.288 nan 8.240 nan 0.000 0.508 181 R N 0.432 120.744 120.500 -0.314 0.000 3.878 181 R HA -0.108 4.324 4.340 0.154 0.000 0.330 181 R C -1.185 175.022 176.300 -0.155 0.000 1.186 181 R CA 0.450 56.402 56.100 -0.247 0.000 0.885 181 R CB -2.344 27.943 30.300 -0.021 0.000 1.377 181 R HN 0.402 nan 8.270 nan 0.000 0.523 182 N N 0.885 119.413 118.700 -0.287 0.000 2.472 182 N HA 0.278 5.110 4.740 0.154 0.000 0.277 182 N C -0.755 174.742 175.510 -0.023 0.000 1.081 182 N CA -0.401 52.581 53.050 -0.112 0.000 0.973 182 N CB 1.087 39.504 38.487 -0.117 0.000 1.105 182 N HN 0.093 nan 8.380 nan 0.000 0.470 183 L N 2.899 124.244 121.223 0.203 0.000 2.262 183 L HA 0.441 4.874 4.340 0.154 0.000 0.288 183 L C -0.962 176.020 176.870 0.188 0.000 1.035 183 L CA -0.354 54.667 54.840 0.302 0.000 0.820 183 L CB 0.395 42.697 42.059 0.405 0.000 1.204 183 L HN 0.420 nan 8.230 nan 0.000 0.424 184 D N 4.225 124.698 120.400 0.121 0.000 2.185 184 D HA 0.523 5.255 4.640 0.154 0.000 0.247 184 D C -0.850 175.522 176.300 0.120 0.000 1.027 184 D CA -0.106 53.952 54.000 0.097 0.000 0.861 184 D CB 2.580 43.402 40.800 0.038 0.000 1.202 184 D HN 0.249 nan 8.370 nan 0.000 0.453 185 V N 1.801 121.785 119.914 0.118 0.000 2.588 185 V HA 0.448 4.660 4.120 0.154 0.000 0.304 185 V C -0.232 175.923 176.094 0.100 0.000 1.042 185 V CA -0.758 61.617 62.300 0.126 0.000 0.877 185 V CB 2.185 34.090 31.823 0.137 0.000 0.996 185 V HN 0.286 nan 8.190 nan 0.000 0.425 186 V N 3.603 123.565 119.914 0.080 0.000 2.525 186 V HA 0.879 5.091 4.120 0.154 0.000 0.299 186 V C 0.001 176.128 176.094 0.054 0.000 1.034 186 V CA -0.406 61.935 62.300 0.068 0.000 0.863 186 V CB 1.791 33.634 31.823 0.033 0.000 0.999 186 V HN 1.030 nan 8.190 nan 0.000 0.423 187 A N 3.087 125.973 122.820 0.110 0.000 2.386 187 A HA 0.949 5.362 4.320 0.154 0.000 0.311 187 A C -0.411 177.233 177.584 0.100 0.000 1.068 187 A CA -0.594 51.485 52.037 0.071 0.000 0.743 187 A CB 2.189 21.270 19.000 0.135 0.000 1.258 187 A HN 0.778 nan 8.150 nan 0.000 0.429 188 T N 0.508 115.044 114.554 -0.031 0.000 2.900 188 T HA 0.651 5.093 4.350 0.154 0.000 0.303 188 T C -1.365 173.282 174.700 -0.088 0.000 1.142 188 T CA -0.244 61.848 62.100 -0.014 0.000 1.007 188 T CB 0.685 69.552 68.868 -0.003 0.000 1.156 188 T HN 0.455 nan 8.240 nan 0.000 0.490 189 Y N 1.018 121.392 120.300 0.123 0.000 2.519 189 Y HA 0.356 4.999 4.550 0.154 0.000 0.324 189 Y C 2.062 177.984 175.900 0.037 0.000 1.214 189 Y CA -0.365 57.787 58.100 0.086 0.000 1.260 189 Y CB 1.587 40.119 38.460 0.120 0.000 1.311 189 Y HN 0.788 nan 8.280 nan 0.000 0.505 190 S N -1.095 114.739 115.700 0.223 0.000 2.555 190 S HA -0.147 4.415 4.470 0.154 0.000 0.230 190 S C 0.727 175.378 174.600 0.084 0.000 0.978 190 S CA 1.144 59.411 58.200 0.111 0.000 0.934 190 S CB -0.394 62.855 63.200 0.082 0.000 0.766 190 S HN 0.786 nan 8.310 nan 0.000 0.533 191 D N -0.050 120.409 120.400 0.100 0.000 2.340 191 D HA 0.254 4.986 4.640 0.154 0.000 0.217 191 D C 1.368 177.699 176.300 0.053 0.000 1.081 191 D CA 0.496 54.531 54.000 0.057 0.000 0.842 191 D CB -0.466 40.357 40.800 0.037 0.000 0.934 191 D HN 0.533 nan 8.370 nan 0.000 0.511 192 G N -0.189 108.652 108.800 0.069 0.000 2.175 192 G HA2 -0.259 3.793 3.960 0.154 0.000 0.244 192 G HA3 -0.259 3.793 3.960 0.154 0.000 0.244 192 G C 0.392 175.306 174.900 0.024 0.000 0.982 192 G CA 0.208 45.331 45.100 0.038 0.000 0.641 192 G HN 0.427 nan 8.290 nan 0.000 0.527 193 T N 1.257 115.850 114.554 0.064 0.000 2.888 193 T HA 0.447 4.889 4.350 0.154 0.000 0.301 193 T C 0.444 175.081 174.700 -0.104 0.000 1.001 193 T CA 0.540 62.636 62.100 -0.006 0.000 1.147 193 T CB 1.309 70.251 68.868 0.124 0.000 0.931 193 T HN 0.584 nan 8.240 nan 0.000 0.541 194 R N 2.030 122.350 120.500 -0.300 0.000 2.750 194 R HA 0.525 4.957 4.340 0.154 0.000 0.281 194 R C -1.723 174.274 176.300 -0.504 0.000 0.972 194 R CA -0.746 55.193 56.100 -0.270 0.000 0.912 194 R CB 1.227 31.462 30.300 -0.107 0.000 1.187 194 R HN 0.624 nan 8.270 nan 0.000 0.464 195 Y N 0.895 121.251 120.300 0.093 0.000 2.477 195 Y HA 0.419 5.063 4.550 0.156 0.000 0.347 195 Y C -0.506 175.436 175.900 0.070 0.000 0.981 195 Y CA -0.806 57.360 58.100 0.110 0.000 1.033 195 Y CB 2.553 41.116 38.460 0.171 0.000 1.245 195 Y HN 0.464 nan 8.280 nan 0.000 0.455 196 E N 1.621 121.937 120.200 0.193 0.000 2.331 196 E HA 0.703 5.145 4.350 0.154 0.000 0.275 196 E C -1.754 174.919 176.600 0.121 0.000 0.895 196 E CA -1.032 55.445 56.400 0.127 0.000 0.753 196 E CB 3.456 33.203 29.700 0.078 0.000 1.216 196 E HN 0.349 nan 8.360 nan 0.000 0.434 197 V N 1.381 121.359 119.914 0.107 0.000 2.891 197 V HA 0.592 4.804 4.120 0.154 0.000 0.304 197 V C -1.669 174.492 176.094 0.113 0.000 1.171 197 V CA -0.222 62.141 62.300 0.104 0.000 0.943 197 V CB 2.333 34.212 31.823 0.094 0.000 1.037 197 V HN 0.713 nan 8.190 nan 0.000 0.427 198 S N 4.898 120.673 115.700 0.125 0.000 2.570 198 S HA 0.815 5.377 4.470 0.154 0.000 0.286 198 S C -1.768 172.969 174.600 0.228 0.000 1.099 198 S CA -0.495 57.792 58.200 0.144 0.000 0.913 198 S CB 1.924 65.176 63.200 0.087 0.000 1.085 198 S HN 0.904 nan 8.310 nan 0.000 0.480 199 Y N 0.944 121.287 120.300 0.071 0.000 2.479 199 Y HA 0.391 5.033 4.550 0.154 0.000 0.338 199 Y C -0.953 174.999 175.900 0.086 0.000 1.055 199 Y CA -0.519 57.624 58.100 0.072 0.000 1.023 199 Y CB 1.253 39.761 38.460 0.081 0.000 1.287 199 Y HN 0.707 nan 8.280 nan 0.000 0.447 200 E N 5.043 124.908 120.200 -0.558 0.000 2.167 200 E HA 0.537 4.979 4.350 0.154 0.000 0.284 200 E C -1.917 174.395 176.600 -0.480 0.000 1.016 200 E CA -0.518 55.662 56.400 -0.367 0.000 0.817 200 E CB 1.564 31.095 29.700 -0.282 0.000 1.080 200 E HN 0.505 nan 8.360 nan 0.000 0.397 201 V N 4.477 124.357 119.914 -0.057 0.000 2.851 201 V HA 0.198 4.410 4.120 0.154 0.000 0.307 201 V C -1.529 174.640 176.094 0.125 0.000 1.129 201 V CA -0.879 61.448 62.300 0.045 0.000 0.932 201 V CB 2.112 34.073 31.823 0.229 0.000 1.024 201 V HN 0.756 nan 8.190 nan 0.000 0.426 202 D N 4.648 125.071 120.400 0.039 0.000 2.393 202 D HA 0.176 4.908 4.640 0.154 0.000 0.232 202 D C 1.228 177.482 176.300 -0.077 0.000 1.192 202 D CA 0.380 54.383 54.000 0.005 0.000 0.882 202 D CB 1.674 42.440 40.800 -0.056 0.000 1.038 202 D HN 0.629 nan 8.370 nan 0.000 0.499 203 V N 3.068 122.906 119.914 -0.127 0.000 2.720 203 V HA -0.197 4.015 4.120 0.154 0.000 0.256 203 V C 1.985 177.892 176.094 -0.311 0.000 1.082 203 V CA 1.115 63.286 62.300 -0.215 0.000 1.101 203 V CB -0.629 30.996 31.823 -0.330 0.000 0.693 203 V HN 0.377 nan 8.190 nan 0.000 0.479 204 R N 1.951 122.110 120.500 -0.569 0.000 2.193 204 R HA -0.052 4.380 4.340 0.154 0.000 0.229 204 R C 2.380 178.327 176.300 -0.588 0.000 1.110 204 R CA 1.523 56.924 56.100 -1.165 0.000 0.988 204 R CB -0.471 29.004 30.300 -1.374 0.000 0.871 204 R HN 0.807 nan 8.270 nan 0.000 0.458 205 S N -1.030 114.496 115.700 -0.289 0.000 2.575 205 S HA 0.097 4.659 4.470 0.154 0.000 0.215 205 S C 1.522 176.101 174.600 -0.035 0.000 0.966 205 S CA -0.144 57.981 58.200 -0.126 0.000 0.911 205 S CB 0.645 63.791 63.200 -0.089 0.000 0.780 205 S HN 0.019 nan 8.310 nan 0.000 0.514 206 V N 0.349 120.246 119.914 -0.028 0.000 3.151 206 V HA 0.454 4.666 4.120 0.154 0.000 0.241 206 V C 0.386 176.522 176.094 0.071 0.000 1.173 206 V CA 0.357 62.673 62.300 0.026 0.000 1.154 206 V CB 0.039 31.875 31.823 0.022 0.000 0.898 206 V HN 0.382 nan 8.190 nan 0.000 0.473 207 L N 1.365 122.657 121.223 0.114 0.000 2.323 207 L HA 0.534 4.966 4.340 0.154 0.000 0.265 207 L C -2.520 174.597 176.870 0.412 0.000 1.012 207 L CA -1.915 53.042 54.840 0.195 0.000 0.820 207 L CB 2.507 44.656 42.059 0.151 0.000 1.334 207 L HN 0.000 nan 8.230 nan 0.000 0.427 208 P HA 0.116 nan 4.420 nan 0.000 0.274 208 P C -0.223 177.131 177.300 0.090 0.000 1.256 208 P CA -0.291 62.954 63.100 0.243 0.000 0.795 208 P CB 0.811 32.585 31.700 0.123 0.000 1.038 209 E N -0.418 119.535 120.200 -0.413 0.000 2.118 209 E HA -0.146 4.296 4.350 0.154 0.000 0.195 209 E C -0.105 176.279 176.600 -0.360 0.000 0.992 209 E CA 1.460 57.333 56.400 -0.879 0.000 0.804 209 E CB -0.123 29.084 29.700 -0.820 0.000 0.741 209 E HN 0.474 nan 8.360 nan 0.000 0.458 210 W N 0.557 121.780 121.300 -0.128 0.000 2.529 210 W HA 0.399 5.146 4.660 0.145 0.000 0.321 210 W C -0.306 176.187 176.519 -0.043 0.000 1.047 210 W CA -0.786 56.518 57.345 -0.068 0.000 1.216 210 W CB 1.355 30.730 29.460 -0.142 0.000 1.357 210 W HN -0.245 nan 8.180 nan 0.000 0.489 211 V N 0.136 120.168 119.914 0.196 0.000 3.165 211 V HA 0.704 4.916 4.120 0.154 0.000 0.309 211 V C -0.747 175.363 176.094 0.027 0.000 1.267 211 V CA -1.829 60.512 62.300 0.070 0.000 1.067 211 V CB 2.167 33.992 31.823 0.002 0.000 1.082 211 V HN 0.569 nan 8.190 nan 0.000 0.451 212 R N -0.018 120.433 120.500 -0.082 0.000 2.803 212 R HA 0.873 5.305 4.340 0.154 0.000 0.276 212 R C -1.218 174.891 176.300 -0.319 0.000 0.978 212 R CA -0.593 55.428 56.100 -0.132 0.000 0.939 212 R CB 2.314 32.537 30.300 -0.128 0.000 1.179 212 R HN 1.004 nan 8.270 nan 0.000 0.472 213 V N -1.222 118.504 119.914 -0.313 0.000 2.769 213 V HA 1.022 5.234 4.120 0.154 0.000 0.312 213 V C -0.001 175.831 176.094 -0.436 0.000 1.061 213 V CA -0.347 61.650 62.300 -0.505 0.000 0.931 213 V CB 1.639 33.222 31.823 -0.400 0.000 1.010 213 V HN 0.957 nan 8.190 nan 0.000 0.433 214 G N 1.683 109.931 108.800 -0.921 0.000 2.435 214 G HA2 0.645 4.697 3.960 0.154 0.000 0.296 214 G HA3 0.645 4.697 3.960 0.154 0.000 0.296 214 G C -2.079 172.207 174.900 -1.023 0.000 1.240 214 G CA -0.643 43.992 45.100 -0.773 0.000 0.872 214 G HN 0.714 nan 8.290 nan 0.000 0.480 215 F N -0.170 119.622 119.950 -0.263 0.000 2.588 215 F HA 0.840 5.423 4.527 0.093 0.000 0.314 215 F C 0.391 176.223 175.800 0.053 0.000 1.069 215 F CA -0.722 57.215 58.000 -0.104 0.000 0.931 215 F CB 2.685 41.465 39.000 -0.367 0.000 1.260 215 F HN 0.544 nan 8.300 nan 0.000 0.465 216 S N 0.934 116.689 115.700 0.092 0.000 2.546 216 S HA 0.946 5.508 4.470 0.154 0.000 0.274 216 S C -1.453 173.043 174.600 -0.173 0.000 1.121 216 S CA -0.246 57.877 58.200 -0.130 0.000 0.887 216 S CB 1.559 64.483 63.200 -0.460 0.000 1.094 216 S HN 1.102 nan 8.310 nan 0.000 0.474 217 A N 1.616 124.296 122.820 -0.234 0.000 2.609 217 A HA 1.013 5.425 4.320 0.154 0.000 0.291 217 A C -0.958 176.414 177.584 -0.353 0.000 1.096 217 A CA -0.179 51.614 52.037 -0.407 0.000 0.684 217 A CB 1.152 19.779 19.000 -0.621 0.000 1.282 217 A HN 1.828 nan 8.150 nan 0.000 0.412 218 A N -0.164 122.418 122.820 -0.397 0.000 2.610 218 A HA 0.879 5.291 4.320 0.154 0.000 0.291 218 A C -0.754 176.804 177.584 -0.042 0.000 1.086 218 A CA -0.199 51.739 52.037 -0.166 0.000 0.677 218 A CB 1.235 20.177 19.000 -0.097 0.000 1.278 218 A HN 1.561 nan 8.150 nan 0.000 0.414 219 S N -0.668 115.056 115.700 0.039 0.000 2.575 219 S HA 0.687 5.250 4.470 0.154 0.000 0.278 219 S C 0.523 175.141 174.600 0.030 0.000 1.139 219 S CA 0.006 58.262 58.200 0.094 0.000 0.954 219 S CB 1.760 65.078 63.200 0.197 0.000 1.054 219 S HN 1.469 nan 8.310 nan 0.000 0.483 220 G N 1.128 109.907 108.800 -0.034 0.000 3.411 220 G HA2 0.236 4.288 3.960 0.154 0.000 0.186 220 G HA3 0.236 4.288 3.960 0.154 0.000 0.186 220 G C 0.579 175.461 174.900 -0.030 0.000 1.766 220 G CA -0.173 44.898 45.100 -0.049 0.000 0.971 220 G HN 0.652 nan 8.290 nan 0.000 0.590 221 E N 0.134 120.282 120.200 -0.087 0.000 2.208 221 E HA 0.000 4.442 4.350 0.154 0.000 0.193 221 E C 0.680 177.263 176.600 -0.029 0.000 0.988 221 E CA 0.623 57.004 56.400 -0.033 0.000 0.828 221 E CB 0.147 29.814 29.700 -0.055 0.000 0.763 221 E HN 0.235 nan 8.360 nan 0.000 0.478 222 Q N -0.393 119.279 119.800 -0.214 0.000 2.204 222 Q HA 0.378 4.810 4.340 0.154 0.000 0.254 222 Q C -0.897 174.985 176.000 -0.196 0.000 0.981 222 Q CA -0.491 55.103 55.803 -0.349 0.000 0.897 222 Q CB 1.109 29.586 28.738 -0.435 0.000 1.273 222 Q HN 0.073 nan 8.270 nan 0.000 0.464 223 Y N -2.290 117.978 120.300 -0.053 0.000 2.670 223 Y HA 0.709 5.349 4.550 0.150 0.000 0.334 223 Y C -1.200 174.691 175.900 -0.014 0.000 1.185 223 Y CA -1.289 56.803 58.100 -0.013 0.000 1.053 223 Y CB 1.355 39.811 38.460 -0.008 0.000 1.298 223 Y HN 0.599 nan 8.280 nan 0.000 0.459 224 Q N -0.557 119.350 119.800 0.179 0.000 2.721 224 Q HA 0.461 4.893 4.340 0.154 0.000 0.282 224 Q C -1.659 174.269 176.000 -0.120 0.000 0.932 224 Q CA -0.951 54.857 55.803 0.009 0.000 0.816 224 Q CB 1.943 30.611 28.738 -0.117 0.000 1.506 224 Q HN 0.899 nan 8.270 nan 0.000 0.399 225 T N -0.760 113.737 114.554 -0.095 0.000 2.899 225 T HA 0.450 4.892 4.350 0.154 0.000 0.295 225 T C -0.610 173.952 174.700 -0.231 0.000 1.033 225 T CA -0.191 61.871 62.100 -0.063 0.000 1.084 225 T CB 0.326 69.201 68.868 0.012 0.000 0.979 225 T HN 0.611 nan 8.240 nan 0.000 0.532 226 H N 0.284 119.391 119.070 0.061 0.000 2.866 226 H HA 0.410 5.066 4.556 0.167 0.000 0.287 226 H C -0.476 174.862 175.328 0.017 0.000 1.106 226 H CA -0.573 55.500 56.048 0.041 0.000 1.396 226 H CB 0.857 30.610 29.762 -0.016 0.000 1.469 226 H HN 0.659 nan 8.280 nan 0.000 0.500 227 T N 3.791 118.433 114.554 0.145 0.000 2.743 227 T HA 0.198 4.640 4.350 0.154 0.000 0.292 227 T C -0.129 174.631 174.700 0.099 0.000 0.972 227 T CA -0.657 61.501 62.100 0.096 0.000 0.967 227 T CB 0.645 69.576 68.868 0.104 0.000 0.926 227 T HN 0.213 nan 8.240 nan 0.000 0.459 228 L N 3.903 125.098 121.223 -0.045 0.000 2.260 228 L HA 0.381 4.813 4.340 0.154 0.000 0.289 228 L C 0.949 177.856 176.870 0.062 0.000 1.057 228 L CA 0.306 55.077 54.840 -0.115 0.000 0.811 228 L CB 0.455 42.207 42.059 -0.513 0.000 1.184 228 L HN 0.626 nan 8.230 nan 0.000 0.429 229 E N 1.952 122.280 120.200 0.213 0.000 2.216 229 E HA 0.135 4.577 4.350 0.154 0.000 0.192 229 E C -0.163 176.682 176.600 0.407 0.000 0.973 229 E CA 0.619 57.195 56.400 0.294 0.000 0.851 229 E CB 0.348 30.163 29.700 0.193 0.000 0.804 229 E HN 0.740 nan 8.360 nan 0.000 0.477 230 S N -0.831 115.129 115.700 0.433 0.000 2.567 230 S HA 0.530 5.092 4.470 0.154 0.000 0.270 230 S C -2.111 172.823 174.600 0.558 0.000 1.152 230 S CA -1.081 57.339 58.200 0.366 0.000 0.835 230 S CB 1.715 65.049 63.200 0.225 0.000 1.115 230 S HN 0.209 nan 8.310 nan 0.000 0.459 231 W N 1.930 123.409 121.300 0.298 0.000 3.800 231 W HA 0.641 5.411 4.660 0.182 0.000 0.299 231 W C -1.609 175.161 176.519 0.417 0.000 1.231 231 W CA -0.139 57.471 57.345 0.442 0.000 1.232 231 W CB 1.311 31.117 29.460 0.576 0.000 1.291 231 W HN 1.341 nan 8.180 nan 0.000 0.514 232 S N 4.925 120.817 115.700 0.319 0.000 2.548 232 S HA 0.887 5.449 4.470 0.154 0.000 0.286 232 S C -1.652 172.808 174.600 -0.233 0.000 1.098 232 S CA -0.602 57.548 58.200 -0.083 0.000 0.930 232 S CB 2.488 65.677 63.200 -0.017 0.000 1.070 232 S HN 0.690 nan 8.310 nan 0.000 0.480 233 F N 1.140 120.568 119.950 -0.869 0.000 2.591 233 F HA 0.720 5.355 4.527 0.180 0.000 0.309 233 F C -0.733 174.657 175.800 -0.683 0.000 1.098 233 F CA -0.006 57.516 58.000 -0.797 0.000 0.937 233 F CB 2.277 40.501 39.000 -1.293 0.000 1.250 233 F HN 0.860 nan 8.300 nan 0.000 0.447 234 T N 3.460 117.376 114.554 -1.064 0.000 2.956 234 T HA 0.628 5.070 4.350 0.154 0.000 0.312 234 T C -1.868 172.415 174.700 -0.696 0.000 1.151 234 T CA -0.416 61.292 62.100 -0.654 0.000 1.024 234 T CB 1.421 70.081 68.868 -0.347 0.000 1.140 234 T HN 0.801 nan 8.240 nan 0.000 0.473 235 S N 2.307 117.820 115.700 -0.311 0.000 2.546 235 S HA 0.751 5.313 4.470 0.154 0.000 0.272 235 S C -1.296 173.302 174.600 -0.005 0.000 1.140 235 S CA -0.395 57.755 58.200 -0.084 0.000 0.920 235 S CB 1.972 65.239 63.200 0.112 0.000 1.083 235 S HN 0.919 nan 8.310 nan 0.000 0.476 236 T N 4.500 119.061 114.554 0.012 0.000 3.032 236 T HA 0.476 4.918 4.350 0.154 0.000 0.312 236 T C -1.135 173.552 174.700 -0.021 0.000 1.078 236 T CA -0.539 61.555 62.100 -0.009 0.000 1.028 236 T CB 0.619 69.471 68.868 -0.028 0.000 1.091 236 T HN 0.634 nan 8.240 nan 0.000 0.457 237 L N 5.220 126.402 121.223 -0.068 0.000 2.410 237 L HA 0.509 4.941 4.340 0.154 0.000 0.273 237 L C -0.401 176.372 176.870 -0.161 0.000 1.152 237 L CA -0.258 54.503 54.840 -0.132 0.000 0.855 237 L CB 0.495 42.416 42.059 -0.230 0.000 1.129 237 L HN 0.495 nan 8.230 nan 0.000 0.463 238 L N 3.135 124.268 121.223 -0.151 0.000 2.401 238 L HA 0.429 4.861 4.340 0.154 0.000 0.266 238 L C -0.865 175.909 176.870 -0.161 0.000 0.991 238 L CA -0.923 53.830 54.840 -0.144 0.000 0.818 238 L CB 1.913 43.941 42.059 -0.051 0.000 1.321 238 L HN 0.294 nan 8.230 nan 0.000 0.413 239 Y N 0.788 121.085 120.300 -0.006 0.000 2.397 239 Y HA 0.295 4.938 4.550 0.156 0.000 0.335 239 Y C 0.794 176.689 175.900 -0.008 0.000 1.213 239 Y CA 0.425 58.523 58.100 -0.002 0.000 1.391 239 Y CB 0.999 39.457 38.460 -0.004 0.000 1.293 239 Y HN 0.495 nan 8.280 nan 0.000 0.557 240 T N 0.000 114.650 114.554 0.161 0.000 3.816 240 T HA 0.000 4.442 4.350 0.154 0.000 0.228 240 T CA 0.000 62.146 62.100 0.076 0.000 1.349 240 T CB 0.000 68.890 68.868 0.037 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658