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 2bpa_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MFQTFISRHN SNFFSDKLVL TSVTPASSAP VLQTPKATSS TLYFDSLTVN DATA SEQUENCE AGNGGFLHCI QMDTSVNAAN QVVSVGADIA FDADPKFFAC LVRFESSSVP DATA SEQUENCE TTLPTAYDVY PLNGRHDGGY YTVKDCVTID VLPRTPGNNV YVGFMVWSNF DATA SEQUENCE TATKCRGLVS LNQVIKEIIC LQPLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.149 176.300 -0.251 0.000 1.140 1 M CA 0.000 55.146 55.300 -0.256 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.104 0.000 1.302 2 F N 0.974 120.922 119.950 -0.003 0.000 2.406 2 F HA 0.416 4.943 4.527 -0.000 0.000 0.327 2 F C 0.550 176.319 175.800 -0.051 0.000 1.153 2 F CA -0.032 57.977 58.000 0.015 0.000 1.218 2 F CB 0.334 39.364 39.000 0.050 0.000 1.215 2 F HN 0.418 nan 8.300 nan 0.000 0.570 3 Q N 0.799 120.672 119.800 0.121 0.000 2.243 3 Q HA 0.258 4.598 4.340 -0.000 0.000 0.252 3 Q C -0.714 175.017 176.000 -0.449 0.000 0.909 3 Q CA -0.323 55.322 55.803 -0.265 0.000 0.922 3 Q CB 1.126 29.505 28.738 -0.599 0.000 1.215 3 Q HN 0.666 nan 8.270 nan 0.000 0.427 4 T N 5.345 119.680 114.554 -0.364 0.000 2.853 4 T HA 0.147 4.497 4.350 -0.000 0.000 0.298 4 T C -0.304 174.111 174.700 -0.474 0.000 0.978 4 T CA 0.374 62.321 62.100 -0.255 0.000 1.152 4 T CB -0.002 68.784 68.868 -0.137 0.000 0.914 4 T HN 0.495 nan 8.240 nan 0.000 0.539 5 F N 2.548 122.510 119.950 0.019 0.000 2.698 5 F HA 0.464 4.991 4.527 -0.000 0.000 0.304 5 F C 0.076 175.880 175.800 0.006 0.000 1.108 5 F CA -0.507 57.501 58.000 0.013 0.000 1.263 5 F CB 0.214 39.220 39.000 0.010 0.000 1.013 5 F HN 0.353 nan 8.300 nan 0.000 0.532 6 I N -0.455 120.176 120.570 0.101 0.000 2.465 6 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 6 I C -0.133 176.005 176.117 0.035 0.000 1.014 6 I CA -0.430 60.912 61.300 0.071 0.000 1.093 6 I CB 2.017 40.051 38.000 0.057 0.000 1.267 6 I HN -0.122 nan 8.210 nan 0.000 0.431 7 S N 4.885 120.605 115.700 0.032 0.000 2.569 7 S HA 0.560 5.030 4.470 -0.000 0.000 0.280 7 S C 0.568 175.185 174.600 0.028 0.000 1.111 7 S CA -0.728 57.487 58.200 0.024 0.000 0.887 7 S CB 1.562 64.773 63.200 0.019 0.000 1.095 7 S HN 0.617 nan 8.310 nan 0.000 0.476 8 R N 1.132 121.658 120.500 0.044 0.000 2.246 8 R HA 0.145 4.485 4.340 -0.000 0.000 0.199 8 R C 0.253 176.615 176.300 0.104 0.000 0.984 8 R CA 0.325 56.461 56.100 0.059 0.000 1.015 8 R CB -0.018 30.320 30.300 0.064 0.000 0.930 8 R HN 0.693 nan 8.270 nan 0.000 0.475 9 H N 0.437 119.508 119.070 0.001 0.000 2.934 9 H HA 0.276 4.832 4.556 -0.000 0.000 0.340 9 H C -1.443 173.883 175.328 -0.003 0.000 1.008 9 H CA -0.414 55.633 56.048 -0.002 0.000 1.317 9 H CB 1.095 30.853 29.762 -0.006 0.000 1.670 9 H HN 0.014 nan 8.280 nan 0.000 0.516 10 N N 3.796 122.105 118.700 -0.652 0.000 2.558 10 N HA 0.139 4.879 4.740 -0.000 0.000 0.242 10 N C -0.596 174.528 175.510 -0.643 0.000 0.979 10 N CA -0.432 52.350 53.050 -0.448 0.000 0.931 10 N CB 1.338 39.686 38.487 -0.232 0.000 1.122 10 N HN 0.416 nan 8.380 nan 0.000 0.508 11 S N 1.334 116.780 115.700 -0.423 0.000 2.585 11 S HA 0.013 4.483 4.470 -0.000 0.000 0.273 11 S C 0.341 174.869 174.600 -0.120 0.000 1.339 11 S CA -0.634 57.508 58.200 -0.096 0.000 1.028 11 S CB 0.922 64.223 63.200 0.168 0.000 0.906 11 S HN 0.589 nan 8.310 nan 0.000 0.528 12 N N -0.003 118.662 118.700 -0.057 0.000 2.492 12 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 12 N C 0.249 175.762 175.510 0.005 0.000 1.215 12 N CA -0.436 52.560 53.050 -0.090 0.000 0.923 12 N CB 0.142 38.666 38.487 0.062 0.000 1.092 12 N HN 0.442 nan 8.380 nan 0.000 0.448 13 F N 2.084 122.020 119.950 -0.023 0.000 2.250 13 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 13 F C 0.208 175.667 175.800 -0.568 0.000 1.077 13 F CA 0.624 58.427 58.000 -0.327 0.000 1.348 13 F CB -0.483 38.237 39.000 -0.466 0.000 1.040 13 F HN 0.303 nan 8.300 nan 0.000 0.509 14 F N -0.682 119.376 119.950 0.181 0.000 2.495 14 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 14 F C 0.381 176.247 175.800 0.109 0.000 1.103 14 F CA -1.385 56.690 58.000 0.125 0.000 0.949 14 F CB 1.293 40.361 39.000 0.114 0.000 1.142 14 F HN -0.357 nan 8.300 nan 0.000 0.457 15 S N 0.788 116.640 115.700 0.253 0.000 2.621 15 S HA 0.715 5.185 4.470 -0.000 0.000 0.302 15 S C -1.408 173.398 174.600 0.343 0.000 1.093 15 S CA -0.984 57.357 58.200 0.234 0.000 1.017 15 S CB 2.224 65.467 63.200 0.071 0.000 1.077 15 S HN 0.465 nan 8.310 nan 0.000 0.517 16 D N 0.633 121.255 120.400 0.371 0.000 2.481 16 D HA 0.424 5.064 4.640 -0.000 0.000 0.244 16 D C -0.798 175.563 176.300 0.103 0.000 1.057 16 D CA -0.574 53.593 54.000 0.279 0.000 0.848 16 D CB 1.776 42.681 40.800 0.176 0.000 1.388 16 D HN 0.415 nan 8.370 nan 0.000 0.475 17 K N 0.577 120.905 120.400 -0.120 0.000 2.218 17 K HA 0.255 4.575 4.320 -0.000 0.000 0.276 17 K C -0.207 176.268 176.600 -0.209 0.000 1.022 17 K CA -0.641 55.343 56.287 -0.506 0.000 0.946 17 K CB 0.730 32.986 32.500 -0.407 0.000 1.000 17 K HN 0.188 nan 8.250 nan 0.000 0.468 18 L N 4.770 125.884 121.223 -0.183 0.000 2.361 18 L HA 0.068 4.408 4.340 -0.000 0.000 0.278 18 L C 0.610 177.428 176.870 -0.086 0.000 1.113 18 L CA 0.473 55.270 54.840 -0.072 0.000 0.849 18 L CB 1.072 43.111 42.059 -0.033 0.000 1.155 18 L HN 0.603 nan 8.230 nan 0.000 0.452 19 V N 6.094 125.970 119.914 -0.062 0.000 3.041 19 V HA 0.029 4.149 4.120 -0.000 0.000 0.260 19 V C 1.156 177.208 176.094 -0.071 0.000 1.105 19 V CA 0.374 62.639 62.300 -0.059 0.000 1.125 19 V CB -0.029 31.772 31.823 -0.036 0.000 0.730 19 V HN 0.754 nan 8.190 nan 0.000 0.479 20 L N 0.559 121.728 121.223 -0.091 0.000 2.472 20 L HA 0.266 4.606 4.340 -0.000 0.000 0.260 20 L C 1.420 178.208 176.870 -0.136 0.000 1.209 20 L CA 1.797 56.566 54.840 -0.117 0.000 0.817 20 L CB 1.305 43.271 42.059 -0.155 0.000 1.106 20 L HN 0.402 nan 8.230 nan 0.000 0.479 21 T N -3.187 111.280 114.554 -0.146 0.000 3.080 21 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 21 T C -0.065 174.526 174.700 -0.181 0.000 0.926 21 T CA 0.365 62.379 62.100 -0.144 0.000 0.883 21 T CB -0.256 68.554 68.868 -0.097 0.000 1.194 21 T HN 0.621 nan 8.240 nan 0.000 0.541 22 S N 0.550 116.122 115.700 -0.213 0.000 2.550 22 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 22 S C -1.225 173.188 174.600 -0.312 0.000 1.145 22 S CA -0.804 57.247 58.200 -0.249 0.000 0.852 22 S CB 2.128 65.220 63.200 -0.181 0.000 1.119 22 S HN 0.686 nan 8.310 nan 0.000 0.465 23 V N -0.635 119.033 119.914 -0.409 0.000 2.925 23 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 23 V C -0.307 175.544 176.094 -0.404 0.000 1.104 23 V CA -0.610 61.410 62.300 -0.466 0.000 0.954 23 V CB 1.522 32.882 31.823 -0.771 0.000 1.022 23 V HN 1.138 nan 8.190 nan 0.000 0.427 24 T N 2.270 116.641 114.554 -0.305 0.000 2.864 24 T HA 0.589 4.939 4.350 -0.000 0.000 0.310 24 T C -2.683 171.886 174.700 -0.219 0.000 1.040 24 T CA -1.889 60.072 62.100 -0.232 0.000 0.977 24 T CB 1.366 70.139 68.868 -0.158 0.000 0.976 24 T HN 0.581 nan 8.240 nan 0.000 0.459 25 P HA 0.450 nan 4.420 nan 0.000 0.266 25 P C -0.678 176.505 177.300 -0.195 0.000 1.193 25 P CA 0.085 63.072 63.100 -0.188 0.000 0.770 25 P CB 0.497 32.139 31.700 -0.096 0.000 0.836 26 A N 1.502 124.155 122.820 -0.277 0.000 2.586 26 A HA 0.451 4.771 4.320 -0.000 0.000 0.290 26 A C 1.224 178.599 177.584 -0.348 0.000 1.086 26 A CA -0.237 51.648 52.037 -0.253 0.000 0.665 26 A CB 0.331 19.243 19.000 -0.146 0.000 1.279 26 A HN 0.251 nan 8.150 nan 0.000 0.423 27 S N -0.047 115.573 115.700 -0.133 0.000 2.368 27 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 27 S C 1.204 175.876 174.600 0.119 0.000 1.030 27 S CA 1.906 60.187 58.200 0.134 0.000 0.999 27 S CB -0.125 63.193 63.200 0.196 0.000 0.844 27 S HN 0.678 nan 8.310 nan 0.000 0.459 28 S N 1.939 117.641 115.700 0.003 0.000 3.983 28 S HA 0.500 4.970 4.470 -0.000 0.000 0.194 28 S C 0.115 174.658 174.600 -0.096 0.000 1.464 28 S CA -0.538 57.642 58.200 -0.033 0.000 1.021 28 S CB -0.285 62.894 63.200 -0.036 0.000 1.424 28 S HN 0.519 nan 8.310 nan 0.000 0.473 29 A N 4.718 127.473 122.820 -0.108 0.000 2.558 29 A HA 0.162 4.482 4.320 -0.000 0.000 0.262 29 A C -2.038 175.468 177.584 -0.131 0.000 1.049 29 A CA -0.608 51.345 52.037 -0.141 0.000 0.804 29 A CB -0.316 18.617 19.000 -0.112 0.000 0.957 29 A HN 0.358 nan 8.150 nan 0.000 0.520 30 P HA 0.124 nan 4.420 nan 0.000 0.268 30 P C -0.327 176.940 177.300 -0.054 0.000 1.205 30 P CA -0.023 63.023 63.100 -0.091 0.000 0.771 30 P CB 0.747 32.385 31.700 -0.103 0.000 0.858 31 V N 5.619 125.501 119.914 -0.053 0.000 2.405 31 V HA 0.004 4.124 4.120 -0.000 0.000 0.264 31 V C 2.161 178.266 176.094 0.018 0.000 1.048 31 V CA 0.095 62.395 62.300 -0.001 0.000 0.966 31 V CB 0.051 31.869 31.823 -0.008 0.000 1.015 31 V HN 0.540 nan 8.190 nan 0.000 0.477 32 L N 3.069 124.328 121.223 0.060 0.000 2.043 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 32 L C 1.196 178.089 176.870 0.038 0.000 1.075 32 L CA 1.706 56.562 54.840 0.025 0.000 0.752 32 L CB -0.039 42.052 42.059 0.055 0.000 0.891 32 L HN 0.704 nan 8.230 nan 0.000 0.432 33 Q N -1.454 118.414 119.800 0.114 0.000 2.418 33 Q HA 0.188 4.528 4.340 -0.000 0.000 0.282 33 Q C -0.412 175.644 176.000 0.095 0.000 1.044 33 Q CA -0.510 55.353 55.803 0.101 0.000 0.813 33 Q CB 1.929 30.755 28.738 0.148 0.000 1.428 33 Q HN 0.087 nan 8.270 nan 0.000 0.402 34 T N 1.881 116.474 114.554 0.066 0.000 2.908 34 T HA 0.262 4.612 4.350 -0.000 0.000 0.301 34 T C -2.134 172.617 174.700 0.086 0.000 1.019 34 T CA -0.900 61.236 62.100 0.060 0.000 1.152 34 T CB 0.191 69.086 68.868 0.045 0.000 0.966 34 T HN 0.329 nan 8.240 nan 0.000 0.540 35 P HA 0.282 nan 4.420 nan 0.000 0.268 35 P C -0.163 177.202 177.300 0.108 0.000 1.205 35 P CA -0.270 62.895 63.100 0.108 0.000 0.771 35 P CB 0.498 32.319 31.700 0.202 0.000 0.858 36 K N 0.816 121.270 120.400 0.090 0.000 2.267 36 K HA 0.604 4.924 4.320 -0.000 0.000 0.236 36 K C 1.192 177.822 176.600 0.049 0.000 1.030 36 K CA -0.620 55.712 56.287 0.074 0.000 0.930 36 K CB 1.032 33.586 32.500 0.091 0.000 1.182 36 K HN 0.332 nan 8.250 nan 0.000 0.474 37 A N -0.096 122.740 122.820 0.026 0.000 1.887 37 A HA -0.007 4.313 4.320 -0.000 0.000 0.212 37 A C 1.558 179.131 177.584 -0.019 0.000 1.198 37 A CA 1.424 53.457 52.037 -0.008 0.000 0.628 37 A CB -0.106 18.885 19.000 -0.015 0.000 0.847 37 A HN 0.692 nan 8.150 nan 0.000 0.449 38 T N -1.846 112.707 114.554 -0.002 0.000 2.954 38 T HA 0.304 4.654 4.350 -0.000 0.000 0.252 38 T C 0.238 174.944 174.700 0.010 0.000 0.983 38 T CA 0.785 62.879 62.100 -0.010 0.000 0.941 38 T CB 0.255 69.111 68.868 -0.020 0.000 1.141 38 T HN 0.653 nan 8.240 nan 0.000 0.500 39 S N 1.340 117.062 115.700 0.036 0.000 2.542 39 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 39 S C -1.516 173.151 174.600 0.113 0.000 1.148 39 S CA -0.323 57.919 58.200 0.069 0.000 0.886 39 S CB 1.592 64.806 63.200 0.023 0.000 1.109 39 S HN 0.377 nan 8.310 nan 0.000 0.458 40 S N 1.230 117.039 115.700 0.181 0.000 2.535 40 S HA 0.703 5.173 4.470 -0.000 0.000 0.272 40 S C -0.897 173.885 174.600 0.303 0.000 1.149 40 S CA -0.371 57.976 58.200 0.245 0.000 0.888 40 S CB 1.469 64.848 63.200 0.299 0.000 1.110 40 S HN 1.497 nan 8.310 nan 0.000 0.463 41 T N 2.524 117.225 114.554 0.245 0.000 2.833 41 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 41 T C -1.110 173.696 174.700 0.177 0.000 1.015 41 T CA -0.550 61.663 62.100 0.189 0.000 0.963 41 T CB 0.535 69.494 68.868 0.152 0.000 0.955 41 T HN 0.819 nan 8.240 nan 0.000 0.449 42 L N 7.270 128.513 121.223 0.034 0.000 2.295 42 L HA 0.779 5.119 4.340 -0.000 0.000 0.285 42 L C -1.359 175.621 176.870 0.183 0.000 1.035 42 L CA -0.679 54.176 54.840 0.024 0.000 0.806 42 L CB 0.805 42.639 42.059 -0.374 0.000 1.214 42 L HN 0.751 nan 8.230 nan 0.000 0.426 43 Y N 3.542 123.856 120.300 0.024 0.000 2.477 43 Y HA 0.805 5.355 4.550 -0.000 0.000 0.347 43 Y C -1.518 174.409 175.900 0.045 0.000 0.981 43 Y CA -2.480 55.554 58.100 -0.110 0.000 1.033 43 Y CB 1.087 39.460 38.460 -0.145 0.000 1.245 43 Y HN 0.476 nan 8.280 nan 0.000 0.455 44 F N 1.158 121.069 119.950 -0.064 0.000 2.617 44 F HA 0.414 4.941 4.527 -0.000 0.000 0.325 44 F C -0.105 175.666 175.800 -0.048 0.000 1.179 44 F CA -1.322 56.594 58.000 -0.140 0.000 0.965 44 F CB 1.465 40.386 39.000 -0.130 0.000 1.232 44 F HN 0.499 nan 8.300 nan 0.000 0.461 45 D N 0.800 121.215 120.400 0.025 0.000 2.349 45 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 45 D C -0.007 176.321 176.300 0.047 0.000 1.029 45 D CA 0.298 54.306 54.000 0.014 0.000 0.879 45 D CB 0.515 41.335 40.800 0.033 0.000 0.906 45 D HN 0.421 nan 8.370 nan 0.000 0.528 46 S N -0.537 115.226 115.700 0.105 0.000 2.482 46 S HA 0.387 4.857 4.470 -0.000 0.000 0.295 46 S C -2.181 172.448 174.600 0.048 0.000 1.038 46 S CA -0.975 57.266 58.200 0.068 0.000 0.968 46 S CB -0.079 63.133 63.200 0.021 0.000 1.182 46 S HN 0.191 nan 8.310 nan 0.000 0.441 47 L N 5.172 126.406 121.223 0.018 0.000 2.385 47 L HA 0.872 5.212 4.340 -0.000 0.000 0.273 47 L C -0.118 176.646 176.870 -0.178 0.000 0.990 47 L CA 0.141 54.892 54.840 -0.148 0.000 0.821 47 L CB 2.129 43.987 42.059 -0.334 0.000 1.279 47 L HN 0.741 nan 8.230 nan 0.000 0.412 48 T N 2.412 116.844 114.554 -0.204 0.000 2.758 48 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 48 T C -0.467 174.073 174.700 -0.266 0.000 0.981 48 T CA -0.622 61.373 62.100 -0.174 0.000 0.965 48 T CB 0.897 69.698 68.868 -0.113 0.000 0.927 48 T HN 0.388 nan 8.240 nan 0.000 0.448 49 V N 5.321 125.089 119.914 -0.243 0.000 2.348 49 V HA 0.298 4.418 4.120 -0.000 0.000 0.270 49 V C 0.556 176.543 176.094 -0.178 0.000 1.037 49 V CA -0.889 61.219 62.300 -0.319 0.000 0.872 49 V CB -0.033 31.625 31.823 -0.274 0.000 1.002 49 V HN 0.928 nan 8.190 nan 0.000 0.464 50 N N 2.574 121.150 118.700 -0.207 0.000 2.513 50 N HA 0.542 5.282 4.740 -0.000 0.000 0.274 50 N C 0.346 175.820 175.510 -0.060 0.000 1.189 50 N CA -0.378 52.603 53.050 -0.115 0.000 0.975 50 N CB 0.830 39.239 38.487 -0.130 0.000 1.157 50 N HN 0.850 nan 8.380 nan 0.000 0.465 51 A N 0.856 123.668 122.820 -0.013 0.000 2.565 51 A HA 0.472 4.792 4.320 -0.000 0.000 0.237 51 A C 0.625 178.215 177.584 0.010 0.000 1.053 51 A CA 0.432 52.487 52.037 0.030 0.000 0.755 51 A CB -0.331 18.681 19.000 0.021 0.000 0.980 51 A HN 0.730 nan 8.150 nan 0.000 0.506 52 G N 0.414 109.248 108.800 0.056 0.000 2.616 52 G HA2 0.433 4.393 3.960 -0.000 0.000 0.294 52 G HA3 0.433 4.393 3.960 -0.000 0.000 0.294 52 G C -1.182 173.741 174.900 0.038 0.000 1.489 52 G CA -0.591 44.516 45.100 0.011 0.000 0.836 52 G HN 0.938 nan 8.290 nan 0.000 0.527 53 N N 0.689 119.366 118.700 -0.038 0.000 2.696 53 N HA 0.629 5.369 4.740 -0.000 0.000 0.246 53 N C 0.383 175.758 175.510 -0.224 0.000 1.057 53 N CA 0.154 53.160 53.050 -0.072 0.000 0.867 53 N CB 0.843 39.322 38.487 -0.013 0.000 1.141 53 N HN 1.133 nan 8.380 nan 0.000 0.517 54 G N 0.881 109.340 108.800 -0.568 0.000 2.399 54 G HA2 0.449 4.409 3.960 -0.000 0.000 0.256 54 G HA3 0.449 4.409 3.960 -0.000 0.000 0.256 54 G C -1.048 172.838 174.900 -1.691 0.000 1.236 54 G CA -0.184 44.032 45.100 -1.474 0.000 0.914 54 G HN 0.644 nan 8.290 nan 0.000 0.482 55 G N -1.432 106.541 108.800 -1.378 0.000 2.921 55 G HA2 0.931 4.891 3.960 -0.000 0.000 0.291 55 G HA3 0.931 4.891 3.960 -0.000 0.000 0.291 55 G C -1.333 173.438 174.900 -0.215 0.000 1.370 55 G CA -0.066 44.697 45.100 -0.561 0.000 0.847 55 G HN 1.589 nan 8.290 nan 0.000 0.532 56 F N -1.077 118.697 119.950 -0.293 0.000 2.626 56 F HA 0.877 5.404 4.527 -0.000 0.000 0.311 56 F C -1.001 174.697 175.800 -0.169 0.000 1.088 56 F CA -1.469 56.381 58.000 -0.250 0.000 0.949 56 F CB 1.659 40.474 39.000 -0.308 0.000 1.322 56 F HN 0.658 nan 8.300 nan 0.000 0.461 57 L N -0.006 121.218 121.223 0.002 0.000 2.491 57 L HA 0.755 5.095 4.340 -0.000 0.000 0.254 57 L C -1.799 175.181 176.870 0.183 0.000 1.048 57 L CA -1.040 53.804 54.840 0.007 0.000 0.855 57 L CB 2.110 44.162 42.059 -0.011 0.000 1.466 57 L HN 0.965 nan 8.230 nan 0.000 0.409 58 H N -0.227 118.938 119.070 0.158 0.000 2.658 58 H HA 0.748 5.304 4.556 -0.000 0.000 0.337 58 H C -1.504 173.960 175.328 0.225 0.000 1.009 58 H CA -0.452 55.714 56.048 0.198 0.000 1.231 58 H CB 1.594 31.498 29.762 0.238 0.000 1.508 58 H HN 0.987 nan 8.280 nan 0.000 0.517 59 C N 6.039 125.164 119.300 -0.292 0.000 2.399 59 C HA 0.680 5.140 4.460 -0.000 0.000 0.348 59 C C -0.190 174.661 174.990 -0.231 0.000 1.183 59 C CA -0.571 58.373 59.018 -0.122 0.000 2.023 59 C CB 0.035 27.819 27.740 0.073 0.000 2.361 59 C HN 0.848 nan 8.230 nan 0.000 0.521 60 I N 0.206 120.754 120.570 -0.037 0.000 2.828 60 I HA 0.533 4.703 4.170 -0.000 0.000 0.302 60 I C -0.742 175.378 176.117 0.006 0.000 1.101 60 I CA -0.621 60.676 61.300 -0.006 0.000 1.031 60 I CB 1.534 39.536 38.000 0.003 0.000 1.231 60 I HN 0.583 nan 8.210 nan 0.000 0.427 61 Q N 4.533 124.313 119.800 -0.034 0.000 2.294 61 Q HA 0.367 4.707 4.340 -0.000 0.000 0.257 61 Q C -0.726 175.132 176.000 -0.236 0.000 0.955 61 Q CA -0.915 54.741 55.803 -0.245 0.000 0.936 61 Q CB 1.009 29.638 28.738 -0.183 0.000 1.188 61 Q HN 0.568 nan 8.270 nan 0.000 0.420 62 M N 2.746 122.169 119.600 -0.294 0.000 2.250 62 M HA -0.014 4.466 4.480 -0.000 0.000 0.337 62 M C -0.092 176.117 176.300 -0.152 0.000 1.161 62 M CA 0.371 55.562 55.300 -0.181 0.000 1.088 62 M CB 0.005 32.501 32.600 -0.174 0.000 1.639 62 M HN 0.601 nan 8.290 nan 0.000 0.447 63 D N 2.777 123.118 120.400 -0.098 0.000 2.336 63 D HA 0.081 4.721 4.640 -0.000 0.000 0.249 63 D C 0.028 176.285 176.300 -0.071 0.000 1.213 63 D CA -0.007 53.948 54.000 -0.075 0.000 0.870 63 D CB 0.608 41.377 40.800 -0.053 0.000 1.076 63 D HN 0.641 nan 8.370 nan 0.000 0.483 64 T N 0.362 114.873 114.554 -0.071 0.000 3.218 64 T HA 0.133 4.483 4.350 -0.000 0.000 0.241 64 T C 1.175 175.851 174.700 -0.041 0.000 0.929 64 T CA -0.313 61.752 62.100 -0.058 0.000 0.979 64 T CB -0.349 68.482 68.868 -0.062 0.000 1.129 64 T HN 0.202 nan 8.240 nan 0.000 0.559 65 S N -0.378 115.300 115.700 -0.036 0.000 2.502 65 S HA 0.257 4.727 4.470 -0.000 0.000 0.215 65 S C 0.438 175.024 174.600 -0.023 0.000 1.009 65 S CA -0.335 57.849 58.200 -0.027 0.000 0.908 65 S CB 0.045 63.230 63.200 -0.025 0.000 0.801 65 S HN 0.361 nan 8.310 nan 0.000 0.505 66 V N 3.315 123.214 119.914 -0.025 0.000 2.370 66 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 66 V C 0.018 176.100 176.094 -0.021 0.000 1.029 66 V CA -0.805 61.483 62.300 -0.021 0.000 0.870 66 V CB 0.867 32.678 31.823 -0.021 0.000 0.984 66 V HN 0.544 nan 8.190 nan 0.000 0.451 67 N N 4.055 122.745 118.700 -0.017 0.000 2.671 67 N HA 0.433 5.173 4.740 -0.000 0.000 0.274 67 N C -0.256 175.246 175.510 -0.015 0.000 1.188 67 N CA -0.049 52.992 53.050 -0.016 0.000 1.065 67 N CB 0.166 38.645 38.487 -0.012 0.000 1.415 67 N HN 0.850 nan 8.380 nan 0.000 0.511 68 A N 2.346 125.156 122.820 -0.017 0.000 2.499 68 A HA 0.599 4.919 4.320 -0.000 0.000 0.280 68 A C 0.790 178.363 177.584 -0.018 0.000 1.135 68 A CA -0.551 51.476 52.037 -0.016 0.000 0.744 68 A CB 0.820 19.810 19.000 -0.017 0.000 1.213 68 A HN 0.611 nan 8.150 nan 0.000 0.434 69 A N 2.665 125.477 122.820 -0.014 0.000 1.892 69 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 69 A C 0.818 178.392 177.584 -0.018 0.000 1.188 69 A CA 1.678 53.707 52.037 -0.014 0.000 0.631 69 A CB -0.479 18.517 19.000 -0.007 0.000 0.822 69 A HN 0.831 nan 8.150 nan 0.000 0.447 70 N N 0.133 118.823 118.700 -0.017 0.000 2.424 70 N HA 0.463 5.203 4.740 -0.000 0.000 0.271 70 N C -1.013 174.481 175.510 -0.027 0.000 0.985 70 N CA -0.283 52.754 53.050 -0.023 0.000 0.921 70 N CB 1.165 39.642 38.487 -0.017 0.000 1.149 70 N HN 0.458 nan 8.380 nan 0.000 0.492 71 Q N 0.758 120.536 119.800 -0.036 0.000 2.484 71 Q HA 0.490 4.830 4.340 -0.000 0.000 0.285 71 Q C -0.996 174.980 176.000 -0.040 0.000 1.097 71 Q CA -1.045 54.738 55.803 -0.034 0.000 0.802 71 Q CB 2.695 31.412 28.738 -0.035 0.000 1.444 71 Q HN 0.249 nan 8.270 nan 0.000 0.429 72 V N 1.681 121.578 119.914 -0.029 0.000 2.498 72 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 72 V C -0.422 175.664 176.094 -0.013 0.000 1.048 72 V CA -0.393 61.894 62.300 -0.022 0.000 0.967 72 V CB 1.391 33.209 31.823 -0.009 0.000 0.988 72 V HN 0.468 nan 8.190 nan 0.000 0.473 73 V N 4.783 124.691 119.914 -0.010 0.000 2.409 73 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 73 V C 0.123 176.256 176.094 0.065 0.000 1.020 73 V CA -0.441 61.871 62.300 0.021 0.000 0.848 73 V CB 1.866 33.691 31.823 0.004 0.000 0.990 73 V HN 0.978 nan 8.190 nan 0.000 0.430 74 S N 3.906 119.679 115.700 0.121 0.000 2.593 74 S HA 0.850 5.320 4.470 -0.000 0.000 0.297 74 S C -0.698 174.035 174.600 0.222 0.000 1.112 74 S CA -0.798 57.521 58.200 0.199 0.000 1.043 74 S CB 2.193 65.555 63.200 0.271 0.000 1.054 74 S HN 0.760 nan 8.310 nan 0.000 0.516 75 V N 0.818 120.763 119.914 0.052 0.000 2.709 75 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 75 V C -0.188 175.605 176.094 -0.502 0.000 1.062 75 V CA -0.025 62.157 62.300 -0.198 0.000 0.901 75 V CB 1.715 33.518 31.823 -0.033 0.000 1.003 75 V HN 1.327 nan 8.190 nan 0.000 0.425 76 G N 4.449 112.772 108.800 -0.795 0.000 2.702 76 G HA2 0.877 4.837 3.960 -0.000 0.000 0.295 76 G HA3 0.877 4.837 3.960 -0.000 0.000 0.295 76 G C -0.845 173.824 174.900 -0.384 0.000 1.446 76 G CA 0.009 44.739 45.100 -0.617 0.000 0.983 76 G HN 1.505 nan 8.290 nan 0.000 0.520 77 A N 2.049 124.678 122.820 -0.319 0.000 2.547 77 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 77 A C -1.914 175.574 177.584 -0.160 0.000 1.056 77 A CA -0.659 51.218 52.037 -0.267 0.000 0.688 77 A CB 2.348 21.059 19.000 -0.482 0.000 1.282 77 A HN 0.580 nan 8.150 nan 0.000 0.400 78 D N 1.591 121.938 120.400 -0.088 0.000 2.473 78 D HA 0.568 5.208 4.640 -0.000 0.000 0.253 78 D C -0.587 175.738 176.300 0.042 0.000 1.233 78 D CA -0.080 53.906 54.000 -0.024 0.000 0.908 78 D CB 0.803 41.572 40.800 -0.051 0.000 1.170 78 D HN 0.705 nan 8.370 nan 0.000 0.558 79 I N -0.019 120.667 120.570 0.193 0.000 2.689 79 I HA 0.929 5.099 4.170 -0.000 0.000 0.299 79 I C -1.438 174.860 176.117 0.301 0.000 1.059 79 I CA -1.206 60.210 61.300 0.193 0.000 1.055 79 I CB 2.321 40.468 38.000 0.246 0.000 1.243 79 I HN 0.390 nan 8.210 nan 0.000 0.425 80 A N 5.492 128.389 122.820 0.128 0.000 2.375 80 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 80 A C -1.418 176.138 177.584 -0.047 0.000 1.160 80 A CA -0.330 51.751 52.037 0.074 0.000 0.747 80 A CB 0.544 19.599 19.000 0.090 0.000 1.170 80 A HN 0.627 nan 8.150 nan 0.000 0.458 81 F N 1.235 121.238 119.950 0.088 0.000 2.385 81 F HA 0.246 4.773 4.527 -0.000 0.000 0.336 81 F C 1.243 177.059 175.800 0.025 0.000 1.100 81 F CA -0.020 58.049 58.000 0.114 0.000 1.116 81 F CB 1.286 40.416 39.000 0.216 0.000 1.166 81 F HN 0.676 nan 8.300 nan 0.000 0.511 82 D N 1.451 121.981 120.400 0.216 0.000 2.178 82 D HA -0.025 4.615 4.640 -0.000 0.000 0.201 82 D C 0.563 176.935 176.300 0.121 0.000 0.980 82 D CA 1.013 55.083 54.000 0.116 0.000 0.842 82 D CB 0.171 41.027 40.800 0.093 0.000 0.948 82 D HN 0.458 nan 8.370 nan 0.000 0.472 83 A N -0.073 122.857 122.820 0.184 0.000 2.387 83 A HA 0.425 4.745 4.320 -0.000 0.000 0.303 83 A C -1.020 176.654 177.584 0.151 0.000 1.145 83 A CA -0.612 51.505 52.037 0.132 0.000 0.801 83 A CB 1.624 20.693 19.000 0.115 0.000 1.342 83 A HN -0.073 nan 8.150 nan 0.000 0.440 84 D N 0.580 121.032 120.400 0.086 0.000 2.443 84 D HA 0.443 5.083 4.640 -0.000 0.000 0.221 84 D C -1.885 174.410 176.300 -0.009 0.000 1.097 84 D CA -1.865 52.175 54.000 0.067 0.000 0.865 84 D CB 1.063 41.892 40.800 0.047 0.000 1.034 84 D HN 0.075 nan 8.370 nan 0.000 0.511 85 P HA -0.041 nan 4.420 nan 0.000 0.234 85 P C -0.433 176.751 177.300 -0.194 0.000 1.167 85 P CA 0.311 63.304 63.100 -0.179 0.000 0.763 85 P CB -0.034 31.430 31.700 -0.394 0.000 0.835 86 K N -1.059 119.242 120.400 -0.164 0.000 3.148 86 K HA -0.198 4.122 4.320 -0.000 0.000 0.267 86 K C -0.017 176.430 176.600 -0.255 0.000 0.996 86 K CA 0.261 56.401 56.287 -0.245 0.000 0.737 86 K CB -2.391 30.012 32.500 -0.162 0.000 1.308 86 K HN 0.378 nan 8.250 nan 0.000 0.470 87 F N -0.241 119.526 119.950 -0.305 0.000 2.408 87 F HA 0.715 5.242 4.527 -0.000 0.000 0.325 87 F C 0.335 176.071 175.800 -0.107 0.000 1.082 87 F CA -1.742 56.095 58.000 -0.272 0.000 1.032 87 F CB 0.597 39.385 39.000 -0.354 0.000 1.259 87 F HN -0.023 nan 8.300 nan 0.000 0.503 88 F N 0.660 120.689 119.950 0.133 0.000 2.450 88 F HA 0.917 5.444 4.527 -0.000 0.000 0.332 88 F C -0.639 175.301 175.800 0.234 0.000 1.093 88 F CA -1.506 56.552 58.000 0.096 0.000 1.003 88 F CB 0.804 39.824 39.000 0.034 0.000 1.151 88 F HN 0.806 nan 8.300 nan 0.000 0.474 89 A N 2.685 125.663 122.820 0.264 0.000 2.330 89 A HA 0.931 5.251 4.320 -0.000 0.000 0.329 89 A C -0.606 177.074 177.584 0.161 0.000 1.135 89 A CA -0.078 51.934 52.037 -0.042 0.000 0.817 89 A CB 0.873 19.708 19.000 -0.275 0.000 1.269 89 A HN 1.816 nan 8.150 nan 0.000 0.469 90 C N -0.332 118.984 119.300 0.026 0.000 3.249 90 C HA 0.709 5.169 4.460 -0.000 0.000 0.350 90 C C -1.356 173.753 174.990 0.198 0.000 1.431 90 C CA -0.901 58.246 59.018 0.214 0.000 1.209 90 C CB 0.001 27.910 27.740 0.283 0.000 1.546 90 C HN 0.911 nan 8.230 nan 0.000 0.450 91 L N 1.963 123.378 121.223 0.319 0.000 2.325 91 L HA 0.801 5.141 4.340 -0.000 0.000 0.278 91 L C -0.420 176.682 176.870 0.387 0.000 1.023 91 L CA -0.430 54.628 54.840 0.364 0.000 0.811 91 L CB 1.907 44.195 42.059 0.381 0.000 1.249 91 L HN 0.810 nan 8.230 nan 0.000 0.431 92 V N 2.227 122.343 119.914 0.336 0.000 2.680 92 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 92 V C -0.348 176.002 176.094 0.427 0.000 1.052 92 V CA -0.955 61.557 62.300 0.353 0.000 0.908 92 V CB 1.914 33.886 31.823 0.249 0.000 1.001 92 V HN 0.776 nan 8.190 nan 0.000 0.431 93 R N 3.256 124.054 120.500 0.496 0.000 2.476 93 R HA 0.726 5.066 4.340 -0.000 0.000 0.305 93 R C -1.874 174.692 176.300 0.444 0.000 0.965 93 R CA -0.399 55.934 56.100 0.388 0.000 0.867 93 R CB 1.784 32.341 30.300 0.428 0.000 1.176 93 R HN 0.867 nan 8.270 nan 0.000 0.447 94 F N 0.919 121.021 119.950 0.255 0.000 2.645 94 F HA 0.532 5.059 4.527 -0.000 0.000 0.310 94 F C -1.274 174.691 175.800 0.274 0.000 1.102 94 F CA -1.064 57.084 58.000 0.248 0.000 0.952 94 F CB 1.339 40.474 39.000 0.226 0.000 1.326 94 F HN 0.430 nan 8.300 nan 0.000 0.456 95 E N 0.772 121.193 120.200 0.369 0.000 2.299 95 E HA 0.691 5.041 4.350 -0.000 0.000 0.265 95 E C -1.482 175.354 176.600 0.394 0.000 0.911 95 E CA -1.270 55.294 56.400 0.274 0.000 0.789 95 E CB 2.218 32.006 29.700 0.147 0.000 1.246 95 E HN 0.703 nan 8.360 nan 0.000 0.427 96 S N 0.083 116.011 115.700 0.380 0.000 2.563 96 S HA 0.142 4.612 4.470 -0.000 0.000 0.279 96 S C -0.329 174.429 174.600 0.263 0.000 1.155 96 S CA -0.342 58.047 58.200 0.314 0.000 0.928 96 S CB 1.258 64.631 63.200 0.289 0.000 1.107 96 S HN 0.580 nan 8.310 nan 0.000 0.462 97 S N 2.303 118.103 115.700 0.167 0.000 2.710 97 S HA 0.425 4.895 4.470 -0.000 0.000 0.224 97 S C 0.373 175.045 174.600 0.120 0.000 0.948 97 S CA 0.300 58.575 58.200 0.125 0.000 0.949 97 S CB -0.826 62.425 63.200 0.085 0.000 0.778 97 S HN 1.478 nan 8.310 nan 0.000 0.498 98 S N -0.629 115.157 115.700 0.143 0.000 2.565 98 S HA 0.544 5.014 4.470 -0.000 0.000 0.269 98 S C -0.747 173.915 174.600 0.103 0.000 1.153 98 S CA -0.881 57.382 58.200 0.105 0.000 0.835 98 S CB 0.917 64.158 63.200 0.067 0.000 1.122 98 S HN 0.175 nan 8.310 nan 0.000 0.462 99 V N 3.646 123.608 119.914 0.081 0.000 2.506 99 V HA 0.221 4.341 4.120 -0.000 0.000 0.296 99 V C -1.555 174.515 176.094 -0.039 0.000 1.004 99 V CA -0.402 61.924 62.300 0.044 0.000 1.150 99 V CB -0.627 31.224 31.823 0.046 0.000 0.911 99 V HN 0.810 nan 8.190 nan 0.000 0.476 100 P HA 0.222 nan 4.420 nan 0.000 0.274 100 P C 0.408 177.653 177.300 -0.092 0.000 1.231 100 P CA -0.138 62.885 63.100 -0.128 0.000 0.790 100 P CB 1.224 32.832 31.700 -0.154 0.000 0.951 101 T N -3.106 111.399 114.554 -0.081 0.000 2.986 101 T HA 0.196 4.546 4.350 -0.000 0.000 0.264 101 T C 0.537 175.180 174.700 -0.094 0.000 0.964 101 T CA 0.245 62.304 62.100 -0.069 0.000 0.895 101 T CB -0.275 68.563 68.868 -0.051 0.000 1.163 101 T HN 0.660 nan 8.240 nan 0.000 0.517 102 T N 0.176 114.650 114.554 -0.133 0.000 2.894 102 T HA 0.640 4.990 4.350 -0.000 0.000 0.309 102 T C -1.069 173.445 174.700 -0.310 0.000 1.208 102 T CA -0.960 61.036 62.100 -0.173 0.000 1.016 102 T CB 1.623 70.418 68.868 -0.120 0.000 1.192 102 T HN 0.165 nan 8.240 nan 0.000 0.491 103 L N 4.018 125.014 121.223 -0.378 0.000 2.540 103 L HA 0.386 4.726 4.340 -0.000 0.000 0.276 103 L C -1.948 174.715 176.870 -0.345 0.000 1.212 103 L CA -0.960 53.515 54.840 -0.608 0.000 0.893 103 L CB -0.215 41.572 42.059 -0.454 0.000 1.138 103 L HN 0.574 nan 8.230 nan 0.000 0.491 104 P HA 0.052 nan 4.420 nan 0.000 0.274 104 P C 0.373 177.728 177.300 0.092 0.000 1.260 104 P CA -0.257 62.815 63.100 -0.046 0.000 0.793 104 P CB 0.444 32.185 31.700 0.068 0.000 1.048 105 T N -0.977 113.641 114.554 0.106 0.000 2.915 105 T HA 0.044 4.394 4.350 -0.000 0.000 0.269 105 T C 0.880 175.651 174.700 0.118 0.000 1.071 105 T CA 1.249 63.423 62.100 0.123 0.000 1.132 105 T CB -0.446 68.462 68.868 0.065 0.000 0.878 105 T HN 0.597 nan 8.240 nan 0.000 0.479 106 A N 0.968 123.864 122.820 0.127 0.000 2.318 106 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 106 A C -0.982 176.721 177.584 0.199 0.000 1.170 106 A CA -0.796 51.266 52.037 0.041 0.000 0.810 106 A CB 0.612 19.640 19.000 0.046 0.000 1.198 106 A HN 0.484 nan 8.150 nan 0.000 0.484 107 Y N -0.495 119.850 120.300 0.075 0.000 2.702 107 Y HA 0.679 5.229 4.550 -0.000 0.000 0.336 107 Y C -1.562 174.369 175.900 0.051 0.000 1.203 107 Y CA -1.527 56.650 58.100 0.128 0.000 1.072 107 Y CB 0.739 39.285 38.460 0.143 0.000 1.327 107 Y HN 0.496 nan 8.280 nan 0.000 0.456 108 D N 1.232 121.788 120.400 0.260 0.000 2.419 108 D HA 0.602 5.242 4.640 -0.000 0.000 0.234 108 D C -0.966 175.278 176.300 -0.093 0.000 1.014 108 D CA -0.493 53.491 54.000 -0.027 0.000 0.919 108 D CB 3.041 43.806 40.800 -0.059 0.000 1.366 108 D HN 0.680 nan 8.370 nan 0.000 0.490 109 V N -1.090 118.590 119.914 -0.391 0.000 2.864 109 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 109 V C -1.613 174.050 176.094 -0.719 0.000 1.073 109 V CA -0.609 61.494 62.300 -0.329 0.000 0.956 109 V CB 1.553 33.380 31.823 0.007 0.000 1.023 109 V HN 0.492 nan 8.190 nan 0.000 0.435 110 Y N 2.343 122.727 120.300 0.140 0.000 2.470 110 Y HA 0.725 5.275 4.550 -0.000 0.000 0.341 110 Y C -2.657 173.329 175.900 0.143 0.000 1.021 110 Y CA -2.423 55.750 58.100 0.121 0.000 1.025 110 Y CB 2.431 40.962 38.460 0.119 0.000 1.266 110 Y HN 0.529 nan 8.280 nan 0.000 0.448 111 P HA 0.311 nan 4.420 nan 0.000 0.279 111 P C -0.724 176.719 177.300 0.238 0.000 1.239 111 P CA -0.102 63.130 63.100 0.221 0.000 0.789 111 P CB 1.506 33.297 31.700 0.153 0.000 0.933 112 L N 1.998 123.381 121.223 0.266 0.000 2.397 112 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 112 L C 1.264 178.258 176.870 0.207 0.000 1.040 112 L CA -0.625 54.365 54.840 0.251 0.000 0.800 112 L CB 0.844 43.107 42.059 0.340 0.000 1.324 112 L HN 0.410 nan 8.230 nan 0.000 0.469 113 N N -0.322 118.472 118.700 0.155 0.000 2.806 113 N HA 0.206 4.946 4.740 -0.000 0.000 0.315 113 N C -0.190 175.361 175.510 0.069 0.000 1.738 113 N CA -0.249 52.868 53.050 0.110 0.000 0.993 113 N CB 0.537 39.071 38.487 0.077 0.000 1.324 113 N HN 0.766 nan 8.380 nan 0.000 0.493 114 G N 0.866 109.732 108.800 0.109 0.000 2.508 114 G HA2 0.356 4.316 3.960 -0.000 0.000 0.278 114 G HA3 0.356 4.316 3.960 -0.000 0.000 0.278 114 G C -0.484 174.357 174.900 -0.098 0.000 1.389 114 G CA -0.471 44.574 45.100 -0.091 0.000 1.050 114 G HN 0.485 nan 8.290 nan 0.000 0.522 115 R N -0.248 120.067 120.500 -0.307 0.000 2.515 115 R HA 0.285 4.625 4.340 -0.000 0.000 0.291 115 R C -1.616 174.626 176.300 -0.097 0.000 1.046 115 R CA -0.766 55.263 56.100 -0.119 0.000 0.914 115 R CB 0.989 31.237 30.300 -0.087 0.000 1.191 115 R HN 0.559 nan 8.270 nan 0.000 0.435 116 H N 1.994 121.175 119.070 0.185 0.000 2.489 116 H HA 0.314 4.870 4.556 -0.000 0.000 0.322 116 H C -0.798 174.620 175.328 0.149 0.000 1.091 116 H CA 0.042 56.227 56.048 0.229 0.000 1.291 116 H CB 1.860 31.686 29.762 0.106 0.000 1.436 116 H HN 0.587 nan 8.280 nan 0.000 0.480 117 D N 2.609 123.204 120.400 0.326 0.000 2.323 117 D HA 0.238 4.878 4.640 -0.000 0.000 0.242 117 D C 0.903 177.388 176.300 0.308 0.000 1.347 117 D CA 0.321 54.479 54.000 0.263 0.000 0.988 117 D CB 0.730 41.659 40.800 0.214 0.000 1.314 117 D HN 0.901 nan 8.370 nan 0.000 0.564 118 G N 3.335 112.251 108.800 0.193 0.000 2.596 118 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.304 118 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.304 118 G C 0.892 175.898 174.900 0.177 0.000 1.189 118 G CA 0.351 45.540 45.100 0.149 0.000 0.986 118 G HN 0.762 nan 8.290 nan 0.000 0.548 119 G N -0.918 107.990 108.800 0.180 0.000 3.189 119 G HA2 0.467 4.427 3.960 -0.000 0.000 0.225 119 G HA3 0.467 4.427 3.960 -0.000 0.000 0.225 119 G C 0.165 175.317 174.900 0.420 0.000 1.159 119 G CA 0.296 45.582 45.100 0.310 0.000 0.763 119 G HN 0.478 nan 8.290 nan 0.000 0.549 120 Y N -0.311 120.240 120.300 0.418 0.000 2.310 120 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 120 Y C -0.746 175.441 175.900 0.478 0.000 1.151 120 Y CA -1.269 57.057 58.100 0.377 0.000 1.195 120 Y CB 1.310 39.901 38.460 0.218 0.000 1.210 120 Y HN 0.104 nan 8.280 nan 0.000 0.483 121 Y N 1.961 122.566 120.300 0.508 0.000 2.362 121 Y HA 0.450 5.000 4.550 -0.000 0.000 0.326 121 Y C -0.863 175.156 175.900 0.200 0.000 1.083 121 Y CA -0.786 57.520 58.100 0.343 0.000 1.073 121 Y CB 1.595 40.381 38.460 0.545 0.000 1.211 121 Y HN 0.619 nan 8.280 nan 0.000 0.433 122 T N 4.525 118.716 114.554 -0.604 0.000 2.893 122 T HA 0.820 5.170 4.350 -0.000 0.000 0.293 122 T C -2.207 172.076 174.700 -0.696 0.000 1.027 122 T CA -0.592 61.234 62.100 -0.456 0.000 0.988 122 T CB 1.438 70.180 68.868 -0.211 0.000 1.043 122 T HN 0.745 nan 8.240 nan 0.000 0.461 123 V N 2.685 122.336 119.914 -0.437 0.000 3.120 123 V HA 0.844 4.964 4.120 -0.000 0.000 0.303 123 V C -1.631 174.353 176.094 -0.183 0.000 1.238 123 V CA -0.844 61.289 62.300 -0.279 0.000 1.008 123 V CB 2.417 34.159 31.823 -0.136 0.000 1.064 123 V HN 1.135 nan 8.190 nan 0.000 0.434 124 K N 3.478 123.815 120.400 -0.106 0.000 2.832 124 K HA 0.513 4.833 4.320 -0.000 0.000 0.243 124 K C -1.705 174.895 176.600 -0.000 0.000 1.117 124 K CA -0.326 55.924 56.287 -0.061 0.000 1.068 124 K CB 0.704 33.185 32.500 -0.032 0.000 1.286 124 K HN 0.783 nan 8.250 nan 0.000 0.553 125 D N 0.982 121.393 120.400 0.018 0.000 2.579 125 D HA 0.584 5.224 4.640 -0.000 0.000 0.257 125 D C -1.193 175.154 176.300 0.079 0.000 1.176 125 D CA -0.332 53.703 54.000 0.059 0.000 0.914 125 D CB 1.750 42.596 40.800 0.077 0.000 1.431 125 D HN 0.518 nan 8.370 nan 0.000 0.454 126 C N -0.443 118.902 119.300 0.075 0.000 3.080 126 C HA 0.966 5.426 4.460 -0.000 0.000 0.307 126 C C -0.951 174.068 174.990 0.048 0.000 1.311 126 C CA -0.724 58.335 59.018 0.068 0.000 1.533 126 C CB 0.923 28.699 27.740 0.059 0.000 1.970 126 C HN 0.320 nan 8.230 nan 0.000 0.467 127 V N 0.742 120.666 119.914 0.017 0.000 2.932 127 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 127 V C 0.056 176.104 176.094 -0.076 0.000 1.147 127 V CA -0.112 62.171 62.300 -0.027 0.000 0.951 127 V CB 2.062 33.854 31.823 -0.051 0.000 1.031 127 V HN 1.169 nan 8.190 nan 0.000 0.426 128 T N 4.724 119.232 114.554 -0.077 0.000 2.806 128 T HA 0.710 5.060 4.350 -0.000 0.000 0.290 128 T C -0.667 173.942 174.700 -0.151 0.000 0.966 128 T CA -0.314 61.737 62.100 -0.082 0.000 1.060 128 T CB 0.327 69.171 68.868 -0.039 0.000 0.927 128 T HN 0.368 nan 8.240 nan 0.000 0.485 129 I N 3.826 124.302 120.570 -0.157 0.000 2.740 129 I HA 0.351 4.521 4.170 -0.000 0.000 0.303 129 I C -0.047 176.021 176.117 -0.081 0.000 1.044 129 I CA -1.143 60.045 61.300 -0.187 0.000 1.064 129 I CB 2.019 39.889 38.000 -0.217 0.000 1.249 129 I HN 0.807 nan 8.210 nan 0.000 0.433 130 D N 4.383 124.759 120.400 -0.040 0.000 2.402 130 D HA 0.040 4.680 4.640 -0.000 0.000 0.235 130 D C 1.010 177.299 176.300 -0.019 0.000 1.226 130 D CA -0.323 53.670 54.000 -0.011 0.000 0.918 130 D CB 1.330 42.141 40.800 0.018 0.000 1.043 130 D HN 0.357 nan 8.370 nan 0.000 0.506 131 V N 0.646 120.539 119.914 -0.036 0.000 3.380 131 V HA 0.118 4.238 4.120 -0.000 0.000 0.268 131 V C 0.685 176.748 176.094 -0.052 0.000 1.168 131 V CA 0.183 62.452 62.300 -0.051 0.000 1.156 131 V CB -0.894 30.894 31.823 -0.060 0.000 0.785 131 V HN 0.367 nan 8.190 nan 0.000 0.487 132 L N 1.465 122.667 121.223 -0.035 0.000 2.360 132 L HA 0.536 4.876 4.340 -0.000 0.000 0.271 132 L C -2.152 174.703 176.870 -0.024 0.000 1.057 132 L CA -2.262 52.556 54.840 -0.035 0.000 0.803 132 L CB 1.162 43.206 42.059 -0.025 0.000 1.207 132 L HN -0.026 nan 8.230 nan 0.000 0.445 133 P HA 0.039 nan 4.420 nan 0.000 0.264 133 P C -0.291 177.014 177.300 0.009 0.000 1.193 133 P CA 0.037 63.132 63.100 -0.009 0.000 0.763 133 P CB 0.496 32.190 31.700 -0.011 0.000 0.810 134 R N 0.875 121.390 120.500 0.024 0.000 2.240 134 R HA 0.082 4.422 4.340 -0.000 0.000 0.203 134 R C 0.399 176.715 176.300 0.028 0.000 1.011 134 R CA 0.721 56.838 56.100 0.029 0.000 1.007 134 R CB -0.065 30.259 30.300 0.041 0.000 0.911 134 R HN 0.437 nan 8.270 nan 0.000 0.468 135 T N 1.726 116.299 114.554 0.032 0.000 2.824 135 T HA 0.208 4.558 4.350 -0.000 0.000 0.282 135 T C -2.020 172.695 174.700 0.026 0.000 0.993 135 T CA -1.735 60.383 62.100 0.031 0.000 0.967 135 T CB 2.358 71.252 68.868 0.042 0.000 0.960 135 T HN -0.153 nan 8.240 nan 0.000 0.441 136 P HA -0.102 nan 4.420 nan 0.000 0.216 136 P C 1.483 178.793 177.300 0.016 0.000 1.154 136 P CA 1.125 64.234 63.100 0.015 0.000 0.865 136 P CB 0.054 31.762 31.700 0.014 0.000 0.789 137 G N -2.064 106.751 108.800 0.024 0.000 2.683 137 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.213 137 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.213 137 G C 0.808 175.728 174.900 0.033 0.000 1.142 137 G CA -0.053 45.063 45.100 0.027 0.000 0.793 137 G HN 0.254 nan 8.290 nan 0.000 0.534 138 N N 1.099 119.823 118.700 0.040 0.000 2.317 138 N HA 0.147 4.887 4.740 -0.000 0.000 0.245 138 N C -0.396 175.122 175.510 0.014 0.000 1.294 138 N CA 0.104 53.187 53.050 0.055 0.000 0.924 138 N CB 0.325 38.855 38.487 0.072 0.000 1.186 138 N HN 0.041 nan 8.380 nan 0.000 0.495 139 N N -0.254 118.457 118.700 0.020 0.000 2.321 139 N HA 0.281 5.021 4.740 -0.000 0.000 0.299 139 N C -0.891 174.462 175.510 -0.261 0.000 1.048 139 N CA -0.532 52.427 53.050 -0.151 0.000 0.836 139 N CB 2.368 40.703 38.487 -0.254 0.000 1.269 139 N HN 0.285 nan 8.380 nan 0.000 0.486 140 V N 1.962 121.652 119.914 -0.373 0.000 2.617 140 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 140 V C -1.429 174.245 176.094 -0.700 0.000 1.048 140 V CA -0.185 61.916 62.300 -0.331 0.000 0.964 140 V CB 0.528 32.257 31.823 -0.156 0.000 1.004 140 V HN 0.516 nan 8.190 nan 0.000 0.466 141 Y N 3.259 123.292 120.300 -0.445 0.000 2.425 141 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 141 Y C -0.097 175.530 175.900 -0.456 0.000 0.969 141 Y CA -0.835 56.919 58.100 -0.577 0.000 1.052 141 Y CB 2.424 40.200 38.460 -1.140 0.000 1.215 141 Y HN 0.545 nan 8.280 nan 0.000 0.451 142 V N 2.353 122.220 119.914 -0.079 0.000 2.588 142 V HA 0.935 5.055 4.120 -0.000 0.000 0.304 142 V C -0.030 176.135 176.094 0.119 0.000 1.042 142 V CA -0.514 61.812 62.300 0.043 0.000 0.877 142 V CB 1.684 33.523 31.823 0.027 0.000 0.996 142 V HN 0.951 nan 8.190 nan 0.000 0.425 143 G N 2.354 111.283 108.800 0.215 0.000 2.708 143 G HA2 0.639 4.599 3.960 -0.000 0.000 0.289 143 G HA3 0.639 4.599 3.960 -0.000 0.000 0.289 143 G C -1.959 173.116 174.900 0.292 0.000 1.416 143 G CA -0.663 44.578 45.100 0.235 0.000 0.829 143 G HN 0.461 nan 8.290 nan 0.000 0.480 144 F N 1.346 121.392 119.950 0.160 0.000 2.391 144 F HA 0.765 5.292 4.527 -0.000 0.000 0.359 144 F C 0.075 175.923 175.800 0.081 0.000 1.122 144 F CA -1.148 56.940 58.000 0.148 0.000 1.120 144 F CB 1.455 40.560 39.000 0.175 0.000 1.142 144 F HN 0.389 nan 8.300 nan 0.000 0.483 145 M N 8.463 127.696 119.600 -0.612 0.000 2.393 145 M HA 0.666 5.146 4.480 -0.000 0.000 0.316 145 M C -1.736 174.086 176.300 -0.796 0.000 1.087 145 M CA -0.875 54.087 55.300 -0.563 0.000 0.937 145 M CB 1.695 34.152 32.600 -0.239 0.000 1.668 145 M HN 0.451 nan 8.290 nan 0.000 0.438 146 V N 2.165 121.613 119.914 -0.777 0.000 2.513 146 V HA 0.730 4.850 4.120 -0.000 0.000 0.299 146 V C -1.549 174.316 176.094 -0.382 0.000 1.035 146 V CA -0.406 61.495 62.300 -0.664 0.000 0.889 146 V CB 1.743 33.073 31.823 -0.821 0.000 0.988 146 V HN 0.956 nan 8.190 nan 0.000 0.440 147 W N 3.654 124.610 121.300 -0.574 0.000 3.042 147 W HA 0.782 5.442 4.660 -0.000 0.000 0.337 147 W C -0.717 175.596 176.519 -0.344 0.000 1.086 147 W CA -0.128 56.949 57.345 -0.446 0.000 1.236 147 W CB 2.230 31.212 29.460 -0.798 0.000 1.381 147 W HN 0.957 nan 8.180 nan 0.000 0.472 148 S N 3.021 118.579 115.700 -0.237 0.000 2.683 148 S HA 0.278 4.748 4.470 -0.000 0.000 0.269 148 S C -1.494 172.855 174.600 -0.419 0.000 1.165 148 S CA -0.733 57.221 58.200 -0.411 0.000 0.840 148 S CB 1.217 63.864 63.200 -0.922 0.000 1.169 148 S HN 0.510 nan 8.310 nan 0.000 0.490 149 N N 1.242 119.739 118.700 -0.338 0.000 2.918 149 N HA 0.327 5.067 4.740 -0.000 0.000 0.247 149 N C -1.145 174.221 175.510 -0.240 0.000 1.117 149 N CA -0.209 52.733 53.050 -0.179 0.000 1.005 149 N CB -0.033 38.409 38.487 -0.074 0.000 1.297 149 N HN 0.292 nan 8.380 nan 0.000 0.513 150 F N 0.937 120.838 119.950 -0.081 0.000 2.553 150 F HA 0.075 4.602 4.527 -0.000 0.000 0.356 150 F C 1.395 177.165 175.800 -0.050 0.000 1.142 150 F CA 0.321 58.278 58.000 -0.071 0.000 1.322 150 F CB 0.981 39.938 39.000 -0.072 0.000 1.126 150 F HN 0.101 nan 8.300 nan 0.000 0.599 151 T N 2.169 116.834 114.554 0.185 0.000 2.885 151 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 151 T C -0.398 174.368 174.700 0.110 0.000 1.019 151 T CA -0.679 61.480 62.100 0.098 0.000 1.010 151 T CB 1.332 70.235 68.868 0.058 0.000 1.022 151 T HN 0.762 nan 8.240 nan 0.000 0.466 152 A N 2.332 125.187 122.820 0.057 0.000 2.565 152 A HA 0.519 4.839 4.320 -0.000 0.000 0.237 152 A C 0.654 178.277 177.584 0.066 0.000 1.053 152 A CA 0.441 52.501 52.037 0.037 0.000 0.755 152 A CB -0.096 18.909 19.000 0.009 0.000 0.980 152 A HN 0.832 nan 8.150 nan 0.000 0.506 153 T N 1.228 115.822 114.554 0.068 0.000 2.658 153 T HA 0.501 4.851 4.350 -0.000 0.000 0.305 153 T C -1.385 173.359 174.700 0.072 0.000 1.551 153 T CA -0.698 61.468 62.100 0.110 0.000 0.985 153 T CB 0.875 69.878 68.868 0.225 0.000 1.731 153 T HN 0.727 nan 8.240 nan 0.000 0.486 154 K N 0.321 120.782 120.400 0.103 0.000 2.435 154 K HA 0.744 5.064 4.320 -0.000 0.000 0.251 154 K C -1.175 175.437 176.600 0.020 0.000 0.954 154 K CA -0.756 55.550 56.287 0.033 0.000 0.820 154 K CB 1.725 34.237 32.500 0.019 0.000 1.292 154 K HN 0.882 nan 8.250 nan 0.000 0.436 155 C N -0.022 119.233 119.300 -0.074 0.000 2.994 155 C HA 0.696 5.156 4.460 -0.000 0.000 0.305 155 C C -0.985 174.048 174.990 0.073 0.000 1.251 155 C CA -1.093 57.829 59.018 -0.160 0.000 1.478 155 C CB 1.669 29.014 27.740 -0.657 0.000 1.922 155 C HN 0.895 nan 8.230 nan 0.000 0.472 156 R N 0.941 121.453 120.500 0.020 0.000 2.686 156 R HA 0.817 5.157 4.340 -0.000 0.000 0.286 156 R C 0.112 176.230 176.300 -0.302 0.000 0.969 156 R CA 0.502 56.559 56.100 -0.071 0.000 0.898 156 R CB 2.297 32.576 30.300 -0.035 0.000 1.183 156 R HN 1.644 nan 8.270 nan 0.000 0.456 157 G N 1.487 109.877 108.800 -0.684 0.000 2.369 157 G HA2 0.193 4.153 3.960 -0.000 0.000 0.295 157 G HA3 0.193 4.153 3.960 -0.000 0.000 0.295 157 G C -1.912 172.456 174.900 -0.886 0.000 1.298 157 G CA -0.890 43.834 45.100 -0.628 0.000 0.940 157 G HN 0.576 nan 8.290 nan 0.000 0.536 158 L N -2.141 118.835 121.223 -0.412 0.000 2.409 158 L HA 0.976 5.316 4.340 -0.000 0.000 0.262 158 L C -0.732 176.080 176.870 -0.097 0.000 0.992 158 L CA -1.337 53.380 54.840 -0.204 0.000 0.817 158 L CB 2.160 44.160 42.059 -0.098 0.000 1.350 158 L HN 1.511 nan 8.230 nan 0.000 0.411 159 V N 0.759 120.663 119.914 -0.017 0.000 2.569 159 V HA 0.674 4.794 4.120 -0.000 0.000 0.301 159 V C -1.013 175.090 176.094 0.015 0.000 1.044 159 V CA 0.122 62.405 62.300 -0.027 0.000 0.874 159 V CB 1.928 33.806 31.823 0.092 0.000 1.002 159 V HN 0.937 nan 8.190 nan 0.000 0.424 160 S N 6.439 122.124 115.700 -0.025 0.000 2.498 160 S HA 0.864 5.334 4.470 -0.000 0.000 0.317 160 S C -0.875 173.773 174.600 0.081 0.000 1.090 160 S CA -0.540 57.706 58.200 0.075 0.000 1.089 160 S CB 0.776 64.027 63.200 0.086 0.000 0.997 160 S HN 0.771 nan 8.310 nan 0.000 0.470 161 L N 4.653 126.029 121.223 0.254 0.000 2.362 161 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 161 L C 0.081 177.102 176.870 0.252 0.000 1.002 161 L CA -0.667 54.313 54.840 0.234 0.000 0.818 161 L CB 1.752 43.925 42.059 0.190 0.000 1.298 161 L HN 0.558 nan 8.230 nan 0.000 0.420 162 N N 1.642 120.478 118.700 0.225 0.000 2.336 162 N HA 0.167 4.907 4.740 -0.000 0.000 0.290 162 N C -1.770 173.772 175.510 0.052 0.000 1.058 162 N CA -0.506 52.604 53.050 0.101 0.000 0.865 162 N CB 2.552 41.050 38.487 0.018 0.000 1.581 162 N HN 0.767 nan 8.380 nan 0.000 0.480 163 Q N 3.735 123.543 119.800 0.013 0.000 2.360 163 Q HA 0.231 4.571 4.340 -0.000 0.000 0.254 163 Q C -0.624 175.363 176.000 -0.022 0.000 0.975 163 Q CA -0.570 55.228 55.803 -0.008 0.000 0.912 163 Q CB 0.838 29.562 28.738 -0.023 0.000 1.212 163 Q HN 0.416 nan 8.270 nan 0.000 0.452 164 V N 7.469 127.371 119.914 -0.021 0.000 2.070 164 V HA -0.043 4.077 4.120 -0.000 0.000 0.239 164 V C 1.087 177.164 176.094 -0.029 0.000 1.472 164 V CA 0.575 62.858 62.300 -0.029 0.000 1.453 164 V CB -0.854 30.955 31.823 -0.023 0.000 1.503 164 V HN 0.856 nan 8.190 nan 0.000 0.501 165 I N 2.397 122.948 120.570 -0.032 0.000 3.728 165 I HA 0.149 4.319 4.170 -0.000 0.000 0.307 165 I C 0.836 176.937 176.117 -0.028 0.000 1.276 165 I CA 0.282 61.565 61.300 -0.030 0.000 1.285 165 I CB 0.122 38.103 38.000 -0.032 0.000 1.038 165 I HN 0.653 nan 8.210 nan 0.000 0.445 166 K N -0.688 119.693 120.400 -0.031 0.000 2.597 166 K HA 0.440 4.760 4.320 -0.000 0.000 0.282 166 K C -1.086 175.493 176.600 -0.034 0.000 0.975 166 K CA -0.872 55.397 56.287 -0.029 0.000 0.867 166 K CB 1.291 33.775 32.500 -0.028 0.000 1.465 166 K HN -0.226 nan 8.250 nan 0.000 0.417 167 E N 0.833 121.017 120.200 -0.027 0.000 2.302 167 E HA 0.426 4.776 4.350 -0.000 0.000 0.255 167 E C -0.486 176.096 176.600 -0.030 0.000 1.099 167 E CA -0.924 55.459 56.400 -0.028 0.000 0.929 167 E CB 1.355 31.045 29.700 -0.017 0.000 1.203 167 E HN 0.449 nan 8.360 nan 0.000 0.459 168 I N 2.855 123.410 120.570 -0.025 0.000 2.382 168 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 168 I C 0.313 176.448 176.117 0.030 0.000 1.007 168 I CA -0.658 60.636 61.300 -0.010 0.000 1.142 168 I CB 1.004 38.977 38.000 -0.045 0.000 1.289 168 I HN 0.317 nan 8.210 nan 0.000 0.453 169 I N 5.691 126.287 120.570 0.043 0.000 2.886 169 I HA 0.583 4.753 4.170 -0.000 0.000 0.299 169 I C -0.165 175.996 176.117 0.074 0.000 1.044 169 I CA -0.141 61.182 61.300 0.039 0.000 1.310 169 I CB 1.229 39.239 38.000 0.017 0.000 1.441 169 I HN 0.782 nan 8.210 nan 0.000 0.578 170 C N 4.687 124.017 119.300 0.050 0.000 3.173 170 C HA 0.677 5.137 4.460 -0.000 0.000 0.310 170 C C -0.219 174.778 174.990 0.012 0.000 1.306 170 C CA -1.092 57.968 59.018 0.069 0.000 1.426 170 C CB 0.659 28.482 27.740 0.139 0.000 1.800 170 C HN 1.051 nan 8.230 nan 0.000 0.470 171 L N 1.627 122.864 121.223 0.023 0.000 2.456 171 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 171 L C 0.097 176.917 176.870 -0.084 0.000 1.189 171 L CA 1.052 55.881 54.840 -0.018 0.000 0.846 171 L CB 0.463 42.531 42.059 0.014 0.000 1.111 171 L HN 0.855 nan 8.230 nan 0.000 0.475 172 Q N 5.898 125.589 119.800 -0.182 0.000 2.558 172 Q HA 0.289 4.629 4.340 -0.000 0.000 0.252 172 Q C -1.792 174.124 176.000 -0.140 0.000 1.015 172 Q CA -1.595 53.986 55.803 -0.370 0.000 0.720 172 Q CB 1.464 29.862 28.738 -0.567 0.000 1.215 172 Q HN 0.542 nan 8.270 nan 0.000 0.500 173 P HA -0.194 nan 4.420 nan 0.000 0.219 173 P C 0.465 177.773 177.300 0.013 0.000 1.144 173 P CA 1.033 64.147 63.100 0.023 0.000 0.806 173 P CB 0.341 32.089 31.700 0.080 0.000 0.771 174 L N -1.752 119.473 121.223 0.003 0.000 2.685 174 L HA 0.177 4.517 4.340 -0.000 0.000 0.233 174 L C 0.938 177.793 176.870 -0.025 0.000 1.173 174 L CA 0.601 55.447 54.840 0.011 0.000 0.961 174 L CB -1.008 41.081 42.059 0.050 0.000 1.217 174 L HN -0.080 nan 8.230 nan 0.000 0.478 175 K N 0.000 120.370 120.400 -0.049 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.254 56.287 -0.054 0.000 0.838 175 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543