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 3flp_1_L DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 V N 2.940 122.859 119.914 0.008 0.000 2.455 2 V HA 0.389 4.509 4.120 -0.000 0.000 0.273 2 V C -0.235 175.861 176.094 0.003 0.000 1.045 2 V CA 0.228 62.529 62.300 0.002 0.000 0.976 2 V CB 0.722 32.547 31.823 0.003 0.000 0.993 2 V HN 0.585 nan 8.190 nan 0.000 0.475 3 D N 2.842 123.244 120.400 0.003 0.000 2.302 3 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 3 D C 1.072 177.388 176.300 0.027 0.000 1.094 3 D CA -0.254 53.754 54.000 0.013 0.000 0.897 3 D CB 1.108 41.917 40.800 0.016 0.000 1.200 3 D HN 0.501 nan 8.370 nan 0.000 0.429 4 I N 2.816 123.403 120.570 0.028 0.000 2.567 4 I HA -0.199 3.971 4.170 -0.000 0.000 0.257 4 I C 1.845 178.028 176.117 0.110 0.000 1.184 4 I CA 0.979 62.297 61.300 0.030 0.000 1.451 4 I CB 0.056 38.054 38.000 -0.004 0.000 1.089 4 I HN 0.459 nan 8.210 nan 0.000 0.441 5 R N 0.201 120.787 120.500 0.143 0.000 2.280 5 R HA -0.094 4.246 4.340 -0.000 0.000 0.207 5 R C 0.917 177.360 176.300 0.238 0.000 1.043 5 R CA 0.885 57.137 56.100 0.254 0.000 1.006 5 R CB -0.090 30.298 30.300 0.147 0.000 0.885 5 R HN 0.383 nan 8.270 nan 0.000 0.467 6 D N -0.029 120.447 120.400 0.128 0.000 2.349 6 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 6 D C -0.075 176.287 176.300 0.103 0.000 1.063 6 D CA 0.193 54.216 54.000 0.039 0.000 0.847 6 D CB 0.521 41.282 40.800 -0.064 0.000 0.933 6 D HN -0.088 nan 8.370 nan 0.000 0.513 7 V N 2.036 122.097 119.914 0.245 0.000 2.740 7 V HA 0.021 4.141 4.120 -0.000 0.000 0.303 7 V C 0.599 176.984 176.094 0.485 0.000 1.054 7 V CA 0.271 62.732 62.300 0.269 0.000 1.106 7 V CB 0.993 32.913 31.823 0.162 0.000 0.957 7 V HN 0.140 nan 8.190 nan 0.000 0.486 8 K N 4.751 125.371 120.400 0.367 0.000 2.395 8 K HA 0.729 5.049 4.320 -0.000 0.000 0.247 8 K C -1.626 175.202 176.600 0.380 0.000 0.973 8 K CA -0.962 55.581 56.287 0.426 0.000 0.828 8 K CB 2.321 35.056 32.500 0.393 0.000 1.272 8 K HN 0.334 nan 8.250 nan 0.000 0.439 9 I N 1.790 122.583 120.570 0.372 0.000 2.465 9 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 9 I C -0.722 175.436 176.117 0.068 0.000 1.014 9 I CA -0.652 60.744 61.300 0.159 0.000 1.093 9 I CB 1.799 39.856 38.000 0.095 0.000 1.267 9 I HN 0.682 nan 8.210 nan 0.000 0.431 10 S N 6.073 121.742 115.700 -0.051 0.000 2.442 10 S HA 0.579 5.049 4.470 -0.000 0.000 0.297 10 S C -0.577 173.918 174.600 -0.175 0.000 1.131 10 S CA -0.349 57.857 58.200 0.010 0.000 1.092 10 S CB 0.603 63.867 63.200 0.107 0.000 0.998 10 S HN 0.261 nan 8.310 nan 0.000 0.478 11 F N 3.716 123.690 119.950 0.041 0.000 2.291 11 F HA 0.353 4.880 4.527 -0.000 0.000 0.368 11 F C -1.714 174.126 175.800 0.066 0.000 1.085 11 F CA -2.141 55.894 58.000 0.058 0.000 1.165 11 F CB 0.657 39.702 39.000 0.073 0.000 1.429 11 F HN 0.408 nan 8.300 nan 0.000 0.503 12 P HA -0.083 nan 4.420 nan 0.000 0.217 12 P C 0.367 177.781 177.300 0.190 0.000 1.162 12 P CA 1.610 64.829 63.100 0.199 0.000 0.901 12 P CB 0.257 32.020 31.700 0.105 0.000 0.793 13 G N -3.854 105.036 108.800 0.151 0.000 2.368 13 G HA2 0.303 4.263 3.960 -0.000 0.000 0.301 13 G HA3 0.303 4.263 3.960 -0.000 0.000 0.301 13 G C -1.450 173.487 174.900 0.062 0.000 1.640 13 G CA -0.684 44.482 45.100 0.111 0.000 0.941 13 G HN -0.149 nan 8.290 nan 0.000 0.695 14 T N 0.654 115.228 114.554 0.032 0.000 2.824 14 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 14 T C -0.223 174.392 174.700 -0.143 0.000 0.995 14 T CA -0.292 61.773 62.100 -0.059 0.000 1.009 14 T CB 1.712 70.578 68.868 -0.003 0.000 0.955 14 T HN 0.709 nan 8.240 nan 0.000 0.452 15 Q N 3.003 122.636 119.800 -0.277 0.000 2.487 15 Q HA 0.152 4.492 4.340 -0.000 0.000 0.234 15 Q C -0.941 174.837 176.000 -0.370 0.000 0.828 15 Q CA -0.646 55.008 55.803 -0.248 0.000 0.907 15 Q CB 0.907 29.570 28.738 -0.125 0.000 1.462 15 Q HN 0.648 nan 8.270 nan 0.000 0.442 16 N N 4.747 123.190 118.700 -0.429 0.000 2.151 16 N HA -0.066 4.674 4.740 -0.000 0.000 0.265 16 N C -1.645 173.792 175.510 -0.121 0.000 1.254 16 N CA 0.143 53.006 53.050 -0.311 0.000 0.823 16 N CB 0.888 39.383 38.487 0.013 0.000 1.061 16 N HN 0.547 nan 8.380 nan 0.000 0.472 17 P HA 0.085 nan 4.420 nan 0.000 0.256 17 P C -0.309 177.022 177.300 0.051 0.000 1.384 17 P CA 0.233 63.393 63.100 0.100 0.000 0.879 17 P CB 0.126 31.918 31.700 0.153 0.000 1.403 18 K N 1.126 121.399 120.400 -0.210 0.000 2.262 18 K HA 0.297 4.617 4.320 -0.000 0.000 0.282 18 K C -1.269 175.142 176.600 -0.315 0.000 1.066 18 K CA -0.554 55.669 56.287 -0.107 0.000 0.901 18 K CB 0.168 32.630 32.500 -0.064 0.000 1.089 18 K HN -0.152 nan 8.250 nan 0.000 0.476 19 F N 6.339 126.399 119.950 0.182 0.000 2.564 19 F HA 0.303 4.830 4.527 -0.000 0.000 0.368 19 F C -2.184 173.753 175.800 0.228 0.000 1.127 19 F CA -2.498 55.602 58.000 0.168 0.000 1.170 19 F CB 1.343 40.452 39.000 0.181 0.000 1.397 19 F HN 0.429 nan 8.300 nan 0.000 0.493 20 P HA 0.043 nan 4.420 nan 0.000 0.261 20 P C -0.571 177.007 177.300 0.465 0.000 1.183 20 P CA 0.803 64.091 63.100 0.313 0.000 0.761 20 P CB 0.341 32.191 31.700 0.251 0.000 0.785 21 H N 1.853 121.058 119.070 0.225 0.000 2.917 21 H HA 0.480 5.036 4.556 -0.000 0.000 0.299 21 H C -1.959 173.498 175.328 0.215 0.000 1.418 21 H CA -0.913 55.296 56.048 0.268 0.000 1.138 21 H CB 0.223 29.962 29.762 -0.037 0.000 1.830 21 H HN 0.137 nan 8.280 nan 0.000 0.514 22 L N 1.024 122.350 121.223 0.172 0.000 2.354 22 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 22 L C 0.004 176.931 176.870 0.094 0.000 1.005 22 L CA -0.890 53.944 54.840 -0.010 0.000 0.819 22 L CB 2.520 44.489 42.059 -0.150 0.000 1.311 22 L HN 0.542 nan 8.230 nan 0.000 0.423 23 R N 1.832 122.361 120.500 0.048 0.000 2.502 23 R HA 0.432 4.772 4.340 -0.000 0.000 0.298 23 R C -1.554 174.781 176.300 0.058 0.000 1.018 23 R CA -0.594 55.597 56.100 0.151 0.000 0.899 23 R CB 1.382 31.831 30.300 0.248 0.000 1.181 23 R HN 0.362 nan 8.270 nan 0.000 0.444 24 F N 4.282 124.322 119.950 0.150 0.000 2.484 24 F HA 0.053 4.580 4.527 -0.000 0.000 0.360 24 F C 1.935 177.802 175.800 0.112 0.000 1.101 24 F CA -0.126 57.971 58.000 0.163 0.000 1.251 24 F CB 0.744 39.816 39.000 0.119 0.000 1.132 24 F HN 0.413 nan 8.300 nan 0.000 0.570 25 M N 0.734 120.464 119.600 0.217 0.000 2.159 25 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 25 M C 0.713 177.091 176.300 0.131 0.000 1.063 25 M CA 1.319 56.697 55.300 0.130 0.000 1.110 25 M CB -0.794 31.849 32.600 0.071 0.000 1.374 25 M HN 0.591 nan 8.290 nan 0.000 0.411 26 Q N 1.529 121.430 119.800 0.167 0.000 2.271 26 Q HA 0.220 4.560 4.340 -0.000 0.000 0.258 26 Q C -0.440 175.625 176.000 0.107 0.000 0.936 26 Q CA -0.377 55.495 55.803 0.114 0.000 0.909 26 Q CB 1.497 30.292 28.738 0.095 0.000 1.253 26 Q HN 0.378 nan 8.270 nan 0.000 0.440 27 T N 0.937 115.535 114.554 0.073 0.000 2.868 27 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 27 T C 0.494 175.216 174.700 0.037 0.000 1.028 27 T CA -0.685 61.449 62.100 0.057 0.000 1.059 27 T CB 0.488 69.383 68.868 0.045 0.000 0.991 27 T HN 0.513 nan 8.240 nan 0.000 0.531 28 L N 2.615 123.853 121.223 0.026 0.000 2.453 28 L HA 0.418 4.758 4.340 -0.000 0.000 0.261 28 L C -1.544 175.336 176.870 0.016 0.000 1.179 28 L CA -2.204 52.644 54.840 0.012 0.000 0.813 28 L CB 0.313 42.377 42.059 0.009 0.000 1.110 28 L HN 0.583 nan 8.230 nan 0.000 0.466 29 P HA 0.216 nan 4.420 nan 0.000 0.284 29 P C -1.132 176.177 177.300 0.016 0.000 1.292 29 P CA -0.594 62.514 63.100 0.013 0.000 0.800 29 P CB 0.886 32.592 31.700 0.010 0.000 1.188 30 A N 0.224 123.054 122.820 0.016 0.000 2.462 30 A HA 0.481 4.800 4.320 -0.000 0.000 0.243 30 A C 0.311 177.909 177.584 0.024 0.000 1.076 30 A CA -0.054 51.994 52.037 0.018 0.000 0.773 30 A CB -0.521 18.485 19.000 0.010 0.000 1.010 30 A HN 0.444 nan 8.150 nan 0.000 0.493 31 V N 0.224 120.164 119.914 0.043 0.000 2.925 31 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 31 V C 0.235 176.394 176.094 0.108 0.000 1.104 31 V CA -0.875 61.464 62.300 0.066 0.000 0.954 31 V CB 1.854 33.724 31.823 0.079 0.000 1.022 31 V HN 0.919 nan 8.190 nan 0.000 0.427 32 R N 0.518 121.051 120.500 0.055 0.000 2.335 32 R HA 0.426 4.766 4.340 -0.000 0.000 0.210 32 R C 0.036 176.208 176.300 -0.214 0.000 0.892 32 R CA 0.133 56.225 56.100 -0.013 0.000 1.048 32 R CB 0.612 30.871 30.300 -0.067 0.000 1.067 32 R HN 0.859 nan 8.270 nan 0.000 0.524 33 Q N 0.220 119.968 119.800 -0.086 0.000 2.418 33 Q HA 0.522 4.862 4.340 -0.000 0.000 0.282 33 Q C -1.902 174.170 176.000 0.120 0.000 1.044 33 Q CA -0.945 54.758 55.803 -0.168 0.000 0.813 33 Q CB 2.863 31.497 28.738 -0.173 0.000 1.428 33 Q HN -0.129 nan 8.270 nan 0.000 0.402 34 L N 0.281 121.645 121.223 0.235 0.000 2.549 34 L HA 0.552 4.892 4.340 -0.000 0.000 0.259 34 L C -1.619 175.345 176.870 0.156 0.000 0.934 34 L CA 0.152 55.063 54.840 0.118 0.000 0.865 34 L CB 2.841 44.803 42.059 -0.162 0.000 1.352 34 L HN 0.670 nan 8.230 nan 0.000 0.410 35 T N 3.393 118.014 114.554 0.112 0.000 2.840 35 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 35 T C -1.128 173.648 174.700 0.127 0.000 0.991 35 T CA -0.373 61.830 62.100 0.171 0.000 0.964 35 T CB 1.477 70.447 68.868 0.171 0.000 0.954 35 T HN 0.261 nan 8.240 nan 0.000 0.438 36 V N 3.340 123.286 119.914 0.053 0.000 2.378 36 V HA 0.448 4.568 4.120 -0.000 0.000 0.288 36 V C -0.160 175.954 176.094 0.033 0.000 1.016 36 V CA -0.692 61.544 62.300 -0.107 0.000 0.840 36 V CB 1.068 32.627 31.823 -0.439 0.000 0.994 36 V HN 1.010 nan 8.190 nan 0.000 0.431 37 c N 5.477 124.118 118.600 0.068 0.000 2.561 37 c HA 0.954 5.524 4.570 -0.000 0.000 0.319 37 c C -0.289 173.741 174.090 -0.101 0.000 1.198 37 c CA -0.498 55.870 56.329 0.065 0.000 1.665 37 c CB 1.545 44.249 42.510 0.322 0.000 2.258 37 c HN 0.962 nan 8.230 nan 0.000 0.493 38 Q N 1.726 121.330 119.800 -0.326 0.000 2.776 38 Q HA 0.412 4.752 4.340 -0.000 0.000 0.289 38 Q C -2.020 173.733 176.000 -0.412 0.000 0.912 38 Q CA -0.760 54.843 55.803 -0.332 0.000 0.789 38 Q CB 1.107 29.672 28.738 -0.289 0.000 1.498 38 Q HN 0.797 nan 8.270 nan 0.000 0.408 39 R N 1.232 121.609 120.500 -0.204 0.000 2.346 39 R HA 0.747 5.087 4.340 -0.000 0.000 0.311 39 R C -0.056 176.408 176.300 0.274 0.000 0.983 39 R CA -0.352 55.762 56.100 0.023 0.000 0.880 39 R CB 0.983 31.258 30.300 -0.042 0.000 1.100 39 R HN 0.654 nan 8.270 nan 0.000 0.453 40 I N -1.570 119.229 120.570 0.380 0.000 2.730 40 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 40 I C -0.975 175.268 176.117 0.211 0.000 1.089 40 I CA -1.012 60.481 61.300 0.321 0.000 1.041 40 I CB 2.435 40.481 38.000 0.077 0.000 1.235 40 I HN 0.440 nan 8.210 nan 0.000 0.423 41 K N 6.492 126.797 120.400 -0.158 0.000 2.575 41 K HA 0.511 4.831 4.320 -0.000 0.000 0.236 41 K C -2.789 173.618 176.600 -0.322 0.000 0.976 41 K CA -1.719 54.297 56.287 -0.452 0.000 0.985 41 K CB 1.695 33.488 32.500 -1.177 0.000 1.198 41 K HN 0.432 nan 8.250 nan 0.000 0.464 42 P HA 0.051 nan 4.420 nan 0.000 0.275 42 P C -0.291 176.868 177.300 -0.236 0.000 1.227 42 P CA -0.328 62.599 63.100 -0.289 0.000 0.781 42 P CB 0.515 32.220 31.700 0.008 0.000 0.906 43 F N 0.793 120.398 119.950 -0.575 0.000 2.731 43 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 43 F C 1.229 176.890 175.800 -0.231 0.000 1.106 43 F CA 0.236 58.021 58.000 -0.359 0.000 1.329 43 F CB -0.735 38.068 39.000 -0.327 0.000 1.100 43 F HN 0.454 nan 8.300 nan 0.000 0.592 44 H N -4.189 114.862 119.070 -0.032 0.000 3.016 44 H HA 0.539 5.095 4.556 -0.000 0.000 0.362 44 H C 0.596 175.922 175.328 -0.003 0.000 1.233 44 H CA -1.195 54.840 56.048 -0.022 0.000 1.124 44 H CB 0.740 30.479 29.762 -0.038 0.000 1.850 44 H HN -0.240 nan 8.280 nan 0.000 0.549 45 R N 0.323 120.955 120.500 0.220 0.000 2.119 45 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 45 R C 0.323 176.759 176.300 0.227 0.000 1.088 45 R CA 0.627 56.831 56.100 0.174 0.000 0.984 45 R CB -0.090 30.273 30.300 0.105 0.000 0.884 45 R HN 0.802 nan 8.270 nan 0.000 0.447 46 N N 1.315 120.135 118.700 0.199 0.000 2.453 46 N HA -0.053 4.687 4.740 -0.000 0.000 0.253 46 N C -0.563 175.064 175.510 0.195 0.000 1.252 46 N CA 0.256 53.358 53.050 0.087 0.000 0.917 46 N CB 0.353 38.794 38.487 -0.078 0.000 1.117 46 N HN -0.231 nan 8.380 nan 0.000 0.442 47 T N 0.172 114.782 114.554 0.094 0.000 2.933 47 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 47 T C 0.589 175.387 174.700 0.164 0.000 1.045 47 T CA 0.261 62.433 62.100 0.121 0.000 1.143 47 T CB 0.127 68.996 68.868 0.002 0.000 1.003 47 T HN 0.705 nan 8.240 nan 0.000 0.540 48 G N 1.616 110.523 108.800 0.178 0.000 2.719 48 G HA2 0.549 4.509 3.960 -0.000 0.000 0.298 48 G HA3 0.549 4.509 3.960 -0.000 0.000 0.298 48 G C -1.849 173.058 174.900 0.013 0.000 1.411 48 G CA -0.773 44.506 45.100 0.299 0.000 0.991 48 G HN 0.574 nan 8.290 nan 0.000 0.509 49 Y N 1.574 121.989 120.300 0.192 0.000 2.326 49 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 49 Y C 1.331 177.196 175.900 -0.059 0.000 1.023 49 Y CA -0.556 57.572 58.100 0.047 0.000 1.143 49 Y CB 1.693 40.175 38.460 0.038 0.000 1.183 49 Y HN 0.395 nan 8.280 nan 0.000 0.485 50 I N 1.420 121.910 120.570 -0.134 0.000 2.499 50 I HA -0.039 4.131 4.170 -0.000 0.000 0.243 50 I C 0.032 176.086 176.117 -0.105 0.000 1.085 50 I CA 0.513 61.612 61.300 -0.336 0.000 1.422 50 I CB 0.259 37.884 38.000 -0.625 0.000 1.165 50 I HN 0.363 nan 8.210 nan 0.000 0.440 51 F N 1.701 121.558 119.950 -0.156 0.000 2.388 51 F HA 0.466 4.993 4.527 -0.000 0.000 0.358 51 F C 0.058 175.885 175.800 0.045 0.000 1.122 51 F CA -0.665 57.308 58.000 -0.043 0.000 1.056 51 F CB 1.231 40.208 39.000 -0.038 0.000 1.155 51 F HN -0.246 nan 8.300 nan 0.000 0.461 52 S N 6.592 122.194 115.700 -0.165 0.000 2.552 52 S HA 0.558 5.028 4.470 -0.000 0.000 0.314 52 S C -1.260 173.250 174.600 -0.151 0.000 1.099 52 S CA -0.527 57.644 58.200 -0.048 0.000 1.070 52 S CB 0.799 63.986 63.200 -0.022 0.000 0.998 52 S HN 0.844 nan 8.310 nan 0.000 0.474 53 C N 5.225 124.543 119.300 0.030 0.000 2.345 53 C HA 0.922 5.382 4.460 -0.000 0.000 0.323 53 C C 0.024 175.046 174.990 0.053 0.000 1.276 53 C CA -0.031 59.008 59.018 0.034 0.000 1.543 53 C CB -0.319 27.529 27.740 0.180 0.000 2.211 53 C HN 1.080 nan 8.230 nan 0.000 0.493 54 A N 4.366 127.202 122.820 0.027 0.000 2.475 54 A HA 0.920 5.240 4.320 -0.000 0.000 0.301 54 A C -0.119 177.479 177.584 0.025 0.000 1.059 54 A CA -0.230 51.821 52.037 0.022 0.000 0.710 54 A CB 1.605 20.606 19.000 0.002 0.000 1.288 54 A HN 1.089 nan 8.150 nan 0.000 0.408 55 T N -1.463 113.106 114.554 0.025 0.000 2.940 55 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 55 T C 1.361 176.068 174.700 0.012 0.000 1.045 55 T CA 0.132 62.247 62.100 0.025 0.000 1.018 55 T CB 1.150 70.040 68.868 0.037 0.000 1.151 55 T HN 1.357 nan 8.240 nan 0.000 0.529 56 S N 1.388 117.094 115.700 0.010 0.000 2.387 56 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 56 S C 1.556 176.156 174.600 -0.001 0.000 1.035 56 S CA 1.485 59.685 58.200 0.001 0.000 1.014 56 S CB -0.924 62.277 63.200 0.003 0.000 0.836 56 S HN 0.897 nan 8.310 nan 0.000 0.466 57 N N 0.558 119.263 118.700 0.009 0.000 2.353 57 N HA 0.081 4.821 4.740 -0.000 0.000 0.185 57 N C 0.230 175.744 175.510 0.008 0.000 1.098 57 N CA 0.171 53.226 53.050 0.008 0.000 0.872 57 N CB 0.034 38.532 38.487 0.017 0.000 0.970 57 N HN 0.522 nan 8.380 nan 0.000 0.467 58 Q N 1.496 121.301 119.800 0.010 0.000 2.709 58 Q HA 0.120 4.460 4.340 -0.000 0.000 0.232 58 Q C -0.526 175.472 176.000 -0.003 0.000 0.856 58 Q CA -0.453 55.353 55.803 0.004 0.000 0.788 58 Q CB 0.862 29.616 28.738 0.027 0.000 1.386 58 Q HN 0.159 nan 8.270 nan 0.000 0.453 59 D N 1.669 122.055 120.400 -0.023 0.000 2.310 59 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 59 D C -0.410 175.869 176.300 -0.035 0.000 0.965 59 D CA 0.426 54.407 54.000 -0.031 0.000 0.879 59 D CB 0.340 41.109 40.800 -0.052 0.000 0.921 59 D HN 0.339 nan 8.370 nan 0.000 0.510 60 N N 0.694 119.370 118.700 -0.041 0.000 2.699 60 N HA 0.069 4.809 4.740 -0.000 0.000 0.317 60 N C 1.023 176.510 175.510 -0.038 0.000 1.661 60 N CA -0.282 52.734 53.050 -0.057 0.000 0.979 60 N CB 1.009 39.442 38.487 -0.090 0.000 1.329 60 N HN 0.043 nan 8.380 nan 0.000 0.497 61 Q N -0.305 119.509 119.800 0.022 0.000 2.046 61 Q HA 0.045 4.385 4.340 -0.000 0.000 0.200 61 Q C -0.300 175.758 176.000 0.096 0.000 0.975 61 Q CA 1.103 56.951 55.803 0.076 0.000 0.836 61 Q CB 0.188 29.002 28.738 0.126 0.000 0.896 61 Q HN 0.437 nan 8.270 nan 0.000 0.428 62 F N -0.167 119.744 119.950 -0.065 0.000 2.651 62 F HA 0.393 4.920 4.527 -0.000 0.000 0.329 62 F C -1.680 174.132 175.800 0.021 0.000 1.186 62 F CA -0.858 57.087 58.000 -0.092 0.000 1.046 62 F CB 1.100 40.059 39.000 -0.067 0.000 1.296 62 F HN -0.171 nan 8.300 nan 0.000 0.497 63 I N 4.576 125.014 120.570 -0.220 0.000 2.571 63 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 63 I C -0.532 175.483 176.117 -0.170 0.000 1.115 63 I CA -0.891 60.397 61.300 -0.020 0.000 1.045 63 I CB 2.285 40.300 38.000 0.025 0.000 1.238 63 I HN 0.596 nan 8.210 nan 0.000 0.424 64 T N 1.662 116.161 114.554 -0.092 0.000 2.929 64 T HA 0.850 5.200 4.350 -0.000 0.000 0.284 64 T C -0.059 174.536 174.700 -0.175 0.000 1.014 64 T CA -0.523 61.366 62.100 -0.351 0.000 1.051 64 T CB 1.882 70.359 68.868 -0.653 0.000 1.028 64 T HN 0.840 nan 8.240 nan 0.000 0.485 65 S N 1.373 116.957 115.700 -0.193 0.000 2.643 65 S HA 0.787 5.256 4.470 -0.000 0.000 0.270 65 S C -0.944 173.656 174.600 -0.001 0.000 1.166 65 S CA -1.089 56.988 58.200 -0.206 0.000 0.815 65 S CB 1.451 64.348 63.200 -0.505 0.000 1.139 65 S HN 1.458 nan 8.310 nan 0.000 0.472 66 M N -0.120 119.504 119.600 0.039 0.000 2.773 66 M HA 0.889 5.368 4.480 -0.000 0.000 0.270 66 M C -2.081 174.328 176.300 0.182 0.000 1.238 66 M CA -0.970 54.385 55.300 0.092 0.000 0.832 66 M CB 1.869 34.495 32.600 0.043 0.000 1.672 66 M HN 1.307 nan 8.290 nan 0.000 0.480 67 Y N -1.659 118.647 120.300 0.011 0.000 2.662 67 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 67 Y C -2.514 173.360 175.900 -0.044 0.000 1.185 67 Y CA -1.406 56.685 58.100 -0.015 0.000 1.074 67 Y CB 0.702 39.104 38.460 -0.096 0.000 1.330 67 Y HN 0.602 nan 8.280 nan 0.000 0.458 68 V N 3.489 123.522 119.914 0.198 0.000 2.417 68 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 68 V C 0.163 176.366 176.094 0.183 0.000 1.024 68 V CA -0.976 61.360 62.300 0.061 0.000 0.861 68 V CB 1.270 33.114 31.823 0.036 0.000 0.985 68 V HN 0.839 nan 8.190 nan 0.000 0.436 69 K N 2.431 122.889 120.400 0.097 0.000 2.149 69 K HA 0.178 4.498 4.320 -0.000 0.000 0.245 69 K C 1.362 178.001 176.600 0.066 0.000 1.024 69 K CA -0.001 56.370 56.287 0.140 0.000 0.899 69 K CB 0.684 33.231 32.500 0.078 0.000 1.038 69 K HN 0.674 nan 8.250 nan 0.000 0.496 70 S N 1.199 116.928 115.700 0.047 0.000 2.387 70 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 70 S C 0.863 175.472 174.600 0.016 0.000 1.035 70 S CA 1.959 60.173 58.200 0.023 0.000 1.014 70 S CB -0.442 62.765 63.200 0.012 0.000 0.836 70 S HN 0.782 nan 8.310 nan 0.000 0.466 71 D N -0.175 120.232 120.400 0.012 0.000 2.336 71 D HA 0.279 4.919 4.640 -0.000 0.000 0.229 71 D C 1.166 177.466 176.300 0.000 0.000 1.061 71 D CA 0.675 54.678 54.000 0.005 0.000 0.875 71 D CB -0.625 40.175 40.800 0.001 0.000 0.904 71 D HN 0.383 nan 8.370 nan 0.000 0.525 72 G N -0.701 108.099 108.800 0.000 0.000 2.176 72 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 72 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 72 G C 0.396 175.271 174.900 -0.042 0.000 0.979 72 G CA 0.249 45.343 45.100 -0.010 0.000 0.641 72 G HN 0.440 nan 8.290 nan 0.000 0.530 73 T N 1.355 115.879 114.554 -0.049 0.000 2.901 73 T HA 0.459 4.809 4.350 -0.000 0.000 0.301 73 T C 0.403 175.015 174.700 -0.146 0.000 1.012 73 T CA 0.043 62.092 62.100 -0.086 0.000 1.135 73 T CB 1.849 70.674 68.868 -0.072 0.000 0.936 73 T HN 0.690 nan 8.240 nan 0.000 0.539 74 L N 4.270 125.384 121.223 -0.182 0.000 2.331 74 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 74 L C -0.074 176.623 176.870 -0.288 0.000 1.106 74 L CA 0.152 54.848 54.840 -0.239 0.000 0.824 74 L CB 0.309 42.223 42.059 -0.241 0.000 1.142 74 L HN 0.496 nan 8.230 nan 0.000 0.443 75 N N 5.881 124.315 118.700 -0.443 0.000 2.399 75 N HA 0.427 5.167 4.740 -0.000 0.000 0.280 75 N C -1.469 173.869 175.510 -0.287 0.000 1.008 75 N CA -0.402 52.342 53.050 -0.510 0.000 0.894 75 N CB 1.999 39.785 38.487 -1.169 0.000 1.273 75 N HN 0.559 nan 8.380 nan 0.000 0.486 76 L N 1.394 122.566 121.223 -0.085 0.000 2.296 76 L HA 0.627 4.967 4.340 -0.000 0.000 0.286 76 L C 0.897 177.859 176.870 0.155 0.000 1.023 76 L CA -0.792 54.062 54.840 0.022 0.000 0.812 76 L CB 1.832 43.785 42.059 -0.176 0.000 1.223 76 L HN 0.441 nan 8.230 nan 0.000 0.421 77 G N 2.685 111.614 108.800 0.215 0.000 2.473 77 G HA2 0.715 4.675 3.960 -0.000 0.000 0.321 77 G HA3 0.715 4.675 3.960 -0.000 0.000 0.321 77 G C -1.851 172.984 174.900 -0.108 0.000 1.200 77 G CA -0.411 44.548 45.100 -0.235 0.000 0.963 77 G HN 0.347 nan 8.290 nan 0.000 0.483 78 L N -0.324 120.738 121.223 -0.269 0.000 2.445 78 L HA 0.703 5.043 4.340 -0.000 0.000 0.262 78 L C -0.730 175.941 176.870 -0.332 0.000 0.974 78 L CA -0.665 54.008 54.840 -0.279 0.000 0.822 78 L CB 2.459 44.405 42.059 -0.188 0.000 1.339 78 L HN 0.627 nan 8.230 nan 0.000 0.409 79 Q N 3.168 122.738 119.800 -0.382 0.000 2.323 79 Q HA 0.774 5.114 4.340 -0.000 0.000 0.271 79 Q C -2.160 173.591 176.000 -0.414 0.000 1.048 79 Q CA -0.687 54.935 55.803 -0.302 0.000 0.792 79 Q CB 2.326 30.962 28.738 -0.169 0.000 1.280 79 Q HN 0.596 nan 8.270 nan 0.000 0.441 80 V N 4.298 123.991 119.914 -0.367 0.000 2.588 80 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 80 V C -0.154 175.747 176.094 -0.321 0.000 1.042 80 V CA -0.719 61.336 62.300 -0.409 0.000 0.877 80 V CB 1.551 33.032 31.823 -0.569 0.000 0.996 80 V HN 1.049 nan 8.190 nan 0.000 0.425 81 N N 4.074 122.586 118.700 -0.313 0.000 2.705 81 N HA -0.246 4.493 4.740 -0.000 0.000 0.255 81 N C 0.679 176.053 175.510 -0.228 0.000 1.008 81 N CA 1.479 54.309 53.050 -0.368 0.000 0.742 81 N CB -0.740 37.200 38.487 -0.912 0.000 0.906 81 N HN 1.902 nan 8.380 nan 0.000 0.541 82 A N -1.586 121.139 122.820 -0.158 0.000 2.826 82 A HA -0.253 4.067 4.320 -0.000 0.000 0.274 82 A C 1.101 178.621 177.584 -0.107 0.000 1.443 82 A CA 1.669 53.636 52.037 -0.115 0.000 0.833 82 A CB -2.439 16.509 19.000 -0.088 0.000 1.023 82 A HN 1.873 nan 8.150 nan 0.000 0.600 83 S N 0.109 115.732 115.700 -0.129 0.000 2.626 83 S HA 0.644 5.114 4.470 -0.000 0.000 0.257 83 S C 0.687 175.239 174.600 -0.079 0.000 1.288 83 S CA 0.223 58.364 58.200 -0.098 0.000 0.980 83 S CB 0.751 63.886 63.200 -0.108 0.000 0.975 83 S HN 2.011 nan 8.310 nan 0.000 0.577 84 S N 0.645 116.312 115.700 -0.056 0.000 2.614 84 S HA 0.294 4.764 4.470 -0.000 0.000 0.265 84 S C -0.128 174.431 174.600 -0.070 0.000 1.303 84 S CA -0.942 57.237 58.200 -0.035 0.000 1.000 84 S CB -0.245 62.950 63.200 -0.008 0.000 0.935 84 S HN 0.695 nan 8.310 nan 0.000 0.551 85 N N 2.042 120.706 118.700 -0.060 0.000 2.475 85 N HA 0.150 4.890 4.740 -0.000 0.000 0.267 85 N C -0.602 174.727 175.510 -0.303 0.000 1.169 85 N CA 0.081 53.004 53.050 -0.211 0.000 0.947 85 N CB 0.428 38.801 38.487 -0.190 0.000 1.061 85 N HN 0.482 nan 8.380 nan 0.000 0.466 86 K N 2.922 123.099 120.400 -0.370 0.000 2.240 86 K HA 0.303 4.623 4.320 -0.000 0.000 0.271 86 K C -0.677 175.692 176.600 -0.384 0.000 1.018 86 K CA -0.421 55.719 56.287 -0.245 0.000 0.874 86 K CB 0.808 33.231 32.500 -0.129 0.000 1.098 86 K HN 0.401 nan 8.250 nan 0.000 0.458 87 Y N 1.892 122.203 120.300 0.020 0.000 2.409 87 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 87 Y C 0.371 176.246 175.900 -0.040 0.000 1.033 87 Y CA -0.800 57.299 58.100 -0.001 0.000 1.094 87 Y CB 1.545 40.037 38.460 0.053 0.000 1.210 87 Y HN 0.327 nan 8.280 nan 0.000 0.456 88 I N 2.694 123.312 120.570 0.080 0.000 2.466 88 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 88 I C -0.571 175.511 176.117 -0.059 0.000 1.026 88 I CA -0.827 60.464 61.300 -0.016 0.000 1.078 88 I CB 1.913 39.864 38.000 -0.081 0.000 1.249 88 I HN 0.614 nan 8.210 nan 0.000 0.429 89 S N 4.379 120.038 115.700 -0.067 0.000 2.565 89 S HA 0.476 4.946 4.470 -0.000 0.000 0.274 89 S C -0.420 174.115 174.600 -0.108 0.000 1.309 89 S CA -0.605 57.532 58.200 -0.105 0.000 1.043 89 S CB 1.213 64.363 63.200 -0.084 0.000 0.939 89 S HN 0.610 nan 8.310 nan 0.000 0.504 90 c N 4.236 122.763 118.600 -0.122 0.000 2.351 90 c HA 0.555 5.124 4.570 -0.000 0.000 0.326 90 c C -1.832 172.208 174.090 -0.084 0.000 1.272 90 c CA -1.450 54.816 56.329 -0.105 0.000 1.650 90 c CB 1.254 43.696 42.510 -0.114 0.000 2.257 90 c HN 0.746 nan 8.230 nan 0.000 0.505 91 P HA 0.200 nan 4.420 nan 0.000 0.232 91 P C -0.621 176.664 177.300 -0.026 0.000 1.738 91 P CA 0.481 63.558 63.100 -0.039 0.000 0.948 91 P CB -0.165 31.519 31.700 -0.027 0.000 1.943 92 I N -0.939 119.604 120.570 -0.044 0.000 2.644 92 I HA 0.278 4.447 4.170 -0.000 0.000 0.291 92 I C -0.834 175.246 176.117 -0.062 0.000 1.180 92 I CA -1.357 59.925 61.300 -0.029 0.000 1.040 92 I CB 2.517 40.505 38.000 -0.021 0.000 1.255 92 I HN -0.137 nan 8.210 nan 0.000 0.422 93 E N 7.389 127.578 120.200 -0.017 0.000 2.259 93 E HA 0.341 4.691 4.350 -0.000 0.000 0.281 93 E C -0.711 175.870 176.600 -0.033 0.000 1.037 93 E CA -0.519 55.870 56.400 -0.020 0.000 0.854 93 E CB 1.086 30.798 29.700 0.021 0.000 1.051 93 E HN 0.359 nan 8.360 nan 0.000 0.409 94 I N 3.466 123.976 120.570 -0.101 0.000 2.365 94 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 94 I C 0.271 176.421 176.117 0.055 0.000 1.004 94 I CA -0.370 60.841 61.300 -0.148 0.000 1.311 94 I CB 0.968 38.817 38.000 -0.252 0.000 1.401 94 I HN 0.419 nan 8.210 nan 0.000 0.491 95 E N 6.968 127.304 120.200 0.227 0.000 2.114 95 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 95 E C -0.342 176.372 176.600 0.190 0.000 0.896 95 E CA -0.784 55.722 56.400 0.177 0.000 0.750 95 E CB 1.843 31.645 29.700 0.171 0.000 1.121 95 E HN 0.425 nan 8.360 nan 0.000 0.413 96 L N 1.326 122.618 121.223 0.115 0.000 2.559 96 L HA 0.065 4.405 4.340 -0.000 0.000 0.282 96 L C 1.493 178.420 176.870 0.095 0.000 1.232 96 L CA 1.013 55.915 54.840 0.104 0.000 0.885 96 L CB -0.029 42.072 42.059 0.070 0.000 1.131 96 L HN 0.929 nan 8.230 nan 0.000 0.498 97 G N 1.311 110.174 108.800 0.104 0.000 2.194 97 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 97 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 97 G C 0.193 175.060 174.900 -0.055 0.000 0.987 97 G CA -0.464 44.670 45.100 0.057 0.000 0.635 97 G HN 0.505 nan 8.290 nan 0.000 0.520 98 Q N -0.794 118.987 119.800 -0.032 0.000 2.226 98 Q HA 0.570 4.909 4.340 -0.000 0.000 0.256 98 Q C -0.343 175.466 176.000 -0.318 0.000 0.962 98 Q CA -0.703 55.011 55.803 -0.149 0.000 0.887 98 Q CB 1.049 29.715 28.738 -0.119 0.000 1.282 98 Q HN 0.389 nan 8.270 nan 0.000 0.449 99 W N 1.325 122.447 121.300 -0.296 0.000 2.261 99 W HA 0.345 5.005 4.660 -0.000 0.000 0.323 99 W C -0.492 175.663 176.519 -0.606 0.000 1.243 99 W CA 0.030 57.222 57.345 -0.255 0.000 1.210 99 W CB 0.626 30.022 29.460 -0.107 0.000 1.149 99 W HN 0.421 nan 8.180 nan 0.000 0.562 100 Y N 0.813 121.337 120.300 0.372 0.000 2.544 100 Y HA 0.182 4.732 4.550 -0.000 0.000 0.342 100 Y C -0.253 175.781 175.900 0.223 0.000 1.062 100 Y CA -1.381 56.862 58.100 0.237 0.000 1.023 100 Y CB 1.528 40.077 38.460 0.147 0.000 1.308 100 Y HN 0.301 nan 8.280 nan 0.000 0.457 101 H N 2.429 121.655 119.070 0.261 0.000 2.488 101 H HA 0.719 5.275 4.556 -0.000 0.000 0.322 101 H C -1.568 173.853 175.328 0.154 0.000 1.078 101 H CA -0.294 55.851 56.048 0.161 0.000 1.260 101 H CB 1.230 31.047 29.762 0.093 0.000 1.425 101 H HN 0.521 nan 8.280 nan 0.000 0.471 102 V N 5.007 124.792 119.914 -0.216 0.000 2.735 102 V HA 0.301 4.421 4.120 -0.000 0.000 0.310 102 V C -0.418 175.646 176.094 -0.049 0.000 1.061 102 V CA -0.675 61.607 62.300 -0.030 0.000 0.913 102 V CB 1.933 33.752 31.823 -0.007 0.000 1.005 102 V HN 0.886 nan 8.190 nan 0.000 0.428 103 c N 3.585 122.265 118.600 0.133 0.000 2.686 103 c HA 0.720 5.290 4.570 -0.000 0.000 0.318 103 c C -1.042 173.183 174.090 0.225 0.000 1.160 103 c CA -0.436 56.011 56.329 0.196 0.000 1.396 103 c CB 1.151 43.787 42.510 0.210 0.000 1.924 103 c HN 1.016 nan 8.230 nan 0.000 0.471 104 H N 2.250 121.394 119.070 0.124 0.000 2.481 104 H HA 0.618 5.174 4.556 -0.000 0.000 0.333 104 H C -0.482 174.981 175.328 0.225 0.000 1.066 104 H CA -0.175 55.967 56.048 0.157 0.000 1.209 104 H CB 1.638 31.465 29.762 0.108 0.000 1.445 104 H HN 0.438 nan 8.280 nan 0.000 0.488 105 V N 4.100 124.217 119.914 0.338 0.000 2.384 105 V HA 0.209 4.329 4.120 -0.000 0.000 0.287 105 V C -0.958 175.352 176.094 0.360 0.000 1.020 105 V CA -0.819 61.661 62.300 0.300 0.000 0.850 105 V CB 1.080 33.047 31.823 0.240 0.000 0.987 105 V HN 0.768 nan 8.190 nan 0.000 0.436 106 W N 4.602 126.022 121.300 0.200 0.000 2.883 106 W HA 0.704 5.364 4.660 -0.000 0.000 0.335 106 W C -0.506 176.100 176.519 0.144 0.000 1.083 106 W CA -0.566 56.900 57.345 0.202 0.000 1.233 106 W CB 2.076 31.760 29.460 0.374 0.000 1.412 106 W HN 0.474 nan 8.180 nan 0.000 0.490 107 S N 3.597 118.727 115.700 -0.951 0.000 2.707 107 S HA 0.438 4.908 4.470 -0.000 0.000 0.303 107 S C 0.620 174.484 174.600 -1.227 0.000 1.132 107 S CA 0.005 57.617 58.200 -0.980 0.000 1.046 107 S CB 0.893 63.846 63.200 -0.412 0.000 1.004 107 S HN 0.906 nan 8.310 nan 0.000 0.483 108 G N 2.917 110.840 108.800 -1.461 0.000 2.650 108 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.214 108 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.214 108 G C 1.147 175.909 174.900 -0.230 0.000 1.136 108 G CA 0.708 45.463 45.100 -0.576 0.000 0.789 108 G HN 0.636 nan 8.290 nan 0.000 0.536 109 V N 2.281 122.028 119.914 -0.277 0.000 2.295 109 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 109 V C 2.290 178.326 176.094 -0.097 0.000 1.049 109 V CA 2.260 64.474 62.300 -0.143 0.000 1.024 109 V CB -0.244 31.496 31.823 -0.138 0.000 0.648 109 V HN 0.620 nan 8.190 nan 0.000 0.447 110 D N -1.177 119.150 120.400 -0.120 0.000 2.469 110 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 110 D C 1.500 177.776 176.300 -0.040 0.000 1.135 110 D CA 0.698 54.659 54.000 -0.065 0.000 0.834 110 D CB 0.326 41.088 40.800 -0.063 0.000 1.009 110 D HN 0.472 nan 8.370 nan 0.000 0.507 111 G N 1.174 109.939 108.800 -0.059 0.000 2.176 111 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 111 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 111 G C 0.140 175.072 174.900 0.052 0.000 1.024 111 G CA 0.228 45.354 45.100 0.045 0.000 0.755 111 G HN 0.611 nan 8.290 nan 0.000 0.507 112 R N -0.015 120.469 120.500 -0.026 0.000 2.349 112 R HA 0.760 5.100 4.340 -0.000 0.000 0.299 112 R C 0.233 176.575 176.300 0.071 0.000 1.027 112 R CA -0.738 55.370 56.100 0.014 0.000 0.958 112 R CB 0.605 30.894 30.300 -0.019 0.000 1.047 112 R HN 0.363 nan 8.270 nan 0.000 0.468 113 M N 3.737 123.406 119.600 0.114 0.000 2.383 113 M HA 0.711 5.191 4.480 -0.000 0.000 0.325 113 M C -1.617 174.724 176.300 0.069 0.000 1.092 113 M CA -0.510 54.886 55.300 0.161 0.000 0.961 113 M CB 2.085 34.779 32.600 0.157 0.000 1.672 113 M HN 0.788 nan 8.290 nan 0.000 0.438 114 A N 4.059 126.925 122.820 0.078 0.000 2.488 114 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 114 A C -1.400 176.155 177.584 -0.048 0.000 1.044 114 A CA -0.615 51.408 52.037 -0.023 0.000 0.693 114 A CB 1.612 20.634 19.000 0.038 0.000 1.272 114 A HN 1.033 nan 8.150 nan 0.000 0.402 115 V N -0.755 118.993 119.914 -0.277 0.000 2.914 115 V HA 0.943 5.063 4.120 -0.000 0.000 0.314 115 V C -1.348 174.487 176.094 -0.431 0.000 1.084 115 V CA -0.959 61.181 62.300 -0.267 0.000 0.963 115 V CB 1.409 33.008 31.823 -0.374 0.000 1.025 115 V HN 0.801 nan 8.190 nan 0.000 0.432 116 Y N 1.307 121.553 120.300 -0.090 0.000 2.477 116 Y HA 0.866 5.416 4.550 -0.000 0.000 0.347 116 Y C 0.232 176.138 175.900 0.011 0.000 0.981 116 Y CA -0.410 57.677 58.100 -0.022 0.000 1.033 116 Y CB 2.459 40.929 38.460 0.017 0.000 1.245 116 Y HN 1.089 nan 8.280 nan 0.000 0.455 117 A N 2.383 125.294 122.820 0.152 0.000 2.319 117 A HA 0.613 4.933 4.320 -0.000 0.000 0.310 117 A C -0.282 177.416 177.584 0.189 0.000 1.152 117 A CA -0.869 51.253 52.037 0.142 0.000 0.783 117 A CB 0.235 19.264 19.000 0.048 0.000 1.184 117 A HN 0.896 nan 8.150 nan 0.000 0.474 118 N N 1.186 120.038 118.700 0.253 0.000 2.721 118 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 118 N C 0.999 176.582 175.510 0.121 0.000 1.072 118 N CA 2.616 55.792 53.050 0.210 0.000 0.710 118 N CB -1.222 37.381 38.487 0.194 0.000 0.993 118 N HN 2.148 nan 8.380 nan 0.000 0.547 119 G N -2.658 106.218 108.800 0.127 0.000 2.179 119 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G C -0.002 174.976 174.900 0.130 0.000 0.977 119 G CA 0.579 45.704 45.100 0.042 0.000 0.641 119 G HN 0.587 nan 8.290 nan 0.000 0.533 120 S N 2.223 118.037 115.700 0.190 0.000 2.501 120 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 120 S C -2.307 172.400 174.600 0.178 0.000 1.096 120 S CA -0.996 57.311 58.200 0.179 0.000 1.063 120 S CB 2.848 66.101 63.200 0.089 0.000 1.042 120 S HN 0.284 nan 8.310 nan 0.000 0.494 121 P HA 0.177 nan 4.420 nan 0.000 0.271 121 P C -0.189 176.953 177.300 -0.262 0.000 1.220 121 P CA -0.203 62.681 63.100 -0.361 0.000 0.768 121 P CB 0.508 32.085 31.700 -0.205 0.000 0.848 122 c N 2.595 120.983 118.600 -0.353 0.000 2.674 122 c HA 0.518 5.088 4.570 -0.000 0.000 0.276 122 c C 1.326 175.303 174.090 -0.188 0.000 1.300 122 c CA 0.922 57.125 56.329 -0.210 0.000 1.732 122 c CB -0.619 41.774 42.510 -0.194 0.000 2.076 122 c HN 0.854 nan 8.230 nan 0.000 0.548 123 G N 0.164 108.817 108.800 -0.245 0.000 2.368 123 G HA2 0.418 4.378 3.960 -0.000 0.000 0.302 123 G HA3 0.418 4.378 3.960 -0.000 0.000 0.302 123 G C -0.831 173.968 174.900 -0.168 0.000 1.329 123 G CA 0.105 45.105 45.100 -0.166 0.000 0.935 123 G HN 0.392 nan 8.290 nan 0.000 0.590 124 T N -2.474 112.020 114.554 -0.100 0.000 2.887 124 T HA 0.834 5.184 4.350 -0.000 0.000 0.292 124 T C -0.398 174.282 174.700 -0.033 0.000 1.087 124 T CA -0.528 61.533 62.100 -0.066 0.000 1.009 124 T CB 2.276 71.118 68.868 -0.044 0.000 1.203 124 T HN 1.325 nan 8.240 nan 0.000 0.518 125 M N 1.247 120.842 119.600 -0.008 0.000 2.371 125 M HA 0.491 4.971 4.480 -0.000 0.000 0.287 125 M C -1.464 174.852 176.300 0.027 0.000 1.149 125 M CA -0.570 54.734 55.300 0.007 0.000 0.929 125 M CB 2.154 34.758 32.600 0.006 0.000 1.683 125 M HN 0.691 nan 8.290 nan 0.000 0.470 126 E N 2.107 122.322 120.200 0.025 0.000 2.292 126 E HA 0.357 4.707 4.350 -0.000 0.000 0.258 126 E C -0.375 176.254 176.600 0.047 0.000 1.115 126 E CA -0.097 56.323 56.400 0.033 0.000 0.929 126 E CB 0.547 30.260 29.700 0.021 0.000 1.161 126 E HN 0.788 nan 8.360 nan 0.000 0.453 127 N N -0.545 118.188 118.700 0.056 0.000 2.725 127 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 127 N C -1.132 174.433 175.510 0.091 0.000 1.031 127 N CA 0.432 53.522 53.050 0.067 0.000 0.720 127 N CB -1.145 37.369 38.487 0.045 0.000 0.930 127 N HN 0.076 nan 8.380 nan 0.000 0.543 128 V N -0.159 119.844 119.914 0.149 0.000 2.293 128 V HA 0.547 4.667 4.120 -0.000 0.000 0.275 128 V C 1.361 177.682 176.094 0.378 0.000 1.021 128 V CA 0.149 62.563 62.300 0.191 0.000 0.815 128 V CB 1.127 33.070 31.823 0.199 0.000 1.025 128 V HN 0.578 nan 8.190 nan 0.000 0.448 129 G N 3.913 112.866 108.800 0.255 0.000 2.249 129 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 129 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 129 G C 0.302 175.484 174.900 0.469 0.000 1.036 129 G CA 0.719 46.041 45.100 0.370 0.000 0.824 129 G HN 0.755 nan 8.290 nan 0.000 0.504 130 K N 0.035 120.598 120.400 0.272 0.000 2.447 130 K HA 0.401 4.721 4.320 -0.000 0.000 0.281 130 K C 1.683 178.391 176.600 0.180 0.000 1.031 130 K CA 0.981 57.378 56.287 0.183 0.000 1.019 130 K CB -0.308 32.257 32.500 0.108 0.000 0.918 130 K HN 1.420 nan 8.250 nan 0.000 0.476 131 G N 2.634 111.522 108.800 0.147 0.000 2.184 131 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 131 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 131 G C -0.168 174.851 174.900 0.198 0.000 0.975 131 G CA 0.716 45.893 45.100 0.128 0.000 0.642 131 G HN 0.869 nan 8.290 nan 0.000 0.536 132 H N 0.990 120.183 119.070 0.206 0.000 2.548 132 H HA 0.682 5.238 4.556 -0.000 0.000 0.331 132 H C 0.164 175.683 175.328 0.319 0.000 1.093 132 H CA 0.198 56.394 56.048 0.245 0.000 1.367 132 H CB 0.688 30.614 29.762 0.273 0.000 1.455 132 H HN 0.342 nan 8.280 nan 0.000 0.519 133 Q N 4.750 124.292 119.800 -0.430 0.000 2.325 133 Q HA 0.327 4.667 4.340 -0.000 0.000 0.270 133 Q C -0.381 175.338 176.000 -0.469 0.000 1.020 133 Q CA -0.697 54.961 55.803 -0.241 0.000 0.785 133 Q CB 2.199 30.880 28.738 -0.095 0.000 1.259 133 Q HN 0.658 nan 8.270 nan 0.000 0.452 134 I N 2.255 122.719 120.570 -0.177 0.000 2.587 134 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 134 I C 0.378 176.482 176.117 -0.022 0.000 1.134 134 I CA 0.212 61.478 61.300 -0.057 0.000 1.410 134 I CB 0.537 38.583 38.000 0.077 0.000 1.392 134 I HN 0.530 nan 8.210 nan 0.000 0.545 135 S N 5.131 120.830 115.700 -0.003 0.000 2.563 135 S HA 0.232 4.702 4.470 -0.000 0.000 0.284 135 S C 0.578 175.192 174.600 0.023 0.000 1.331 135 S CA -0.802 57.406 58.200 0.013 0.000 1.047 135 S CB 0.856 64.076 63.200 0.032 0.000 0.859 135 S HN 0.745 nan 8.310 nan 0.000 0.514 136 A N 1.465 124.296 122.820 0.019 0.000 2.466 136 A HA 0.519 4.839 4.320 -0.000 0.000 0.238 136 A C 1.419 179.017 177.584 0.024 0.000 1.074 136 A CA 0.168 52.217 52.037 0.020 0.000 0.774 136 A CB -0.794 18.215 19.000 0.016 0.000 1.015 136 A HN 1.932 nan 8.150 nan 0.000 0.498 137 G N 0.596 109.411 108.800 0.025 0.000 2.131 137 G HA2 0.096 4.056 3.960 -0.000 0.000 0.223 137 G HA3 0.096 4.056 3.960 -0.000 0.000 0.223 137 G C 0.695 175.613 174.900 0.031 0.000 0.990 137 G CA 0.315 45.431 45.100 0.027 0.000 0.671 137 G HN 1.919 nan 8.290 nan 0.000 0.521 138 G N 0.035 108.855 108.800 0.034 0.000 2.378 138 G HA2 0.512 4.472 3.960 -0.000 0.000 0.255 138 G HA3 0.512 4.472 3.960 -0.000 0.000 0.255 138 G C 0.171 175.092 174.900 0.034 0.000 1.270 138 G CA 0.748 45.870 45.100 0.037 0.000 0.876 138 G HN 0.479 nan 8.290 nan 0.000 0.521 139 T N 1.759 116.333 114.554 0.034 0.000 2.767 139 T HA 0.370 4.720 4.350 -0.000 0.000 0.288 139 T C 0.226 174.936 174.700 0.018 0.000 0.963 139 T CA -0.249 61.879 62.100 0.047 0.000 1.019 139 T CB 1.531 70.433 68.868 0.055 0.000 0.923 139 T HN 0.260 nan 8.240 nan 0.000 0.468 140 V N 4.631 124.561 119.914 0.026 0.000 2.394 140 V HA 0.474 4.593 4.120 -0.000 0.000 0.282 140 V C -0.042 176.084 176.094 0.054 0.000 1.031 140 V CA -0.579 61.658 62.300 -0.104 0.000 0.881 140 V CB 1.558 33.227 31.823 -0.256 0.000 0.982 140 V HN 0.652 nan 8.190 nan 0.000 0.451 141 V N 5.881 125.765 119.914 -0.051 0.000 2.604 141 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 141 V C -0.488 175.589 176.094 -0.029 0.000 1.043 141 V CA -0.613 61.731 62.300 0.073 0.000 0.888 141 V CB 2.161 34.066 31.823 0.136 0.000 0.995 141 V HN 0.580 nan 8.190 nan 0.000 0.429 142 I N 3.324 123.930 120.570 0.060 0.000 2.404 142 I HA 0.617 4.787 4.170 -0.000 0.000 0.293 142 I C 1.113 177.193 176.117 -0.061 0.000 0.992 142 I CA 0.283 61.579 61.300 -0.006 0.000 1.149 142 I CB 0.786 38.845 38.000 0.097 0.000 1.315 142 I HN 0.905 nan 8.210 nan 0.000 0.446 143 G N 5.119 113.774 108.800 -0.241 0.000 2.217 143 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 143 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 143 G C 0.175 175.041 174.900 -0.057 0.000 0.990 143 G CA -0.308 44.624 45.100 -0.279 0.000 0.627 143 G HN 0.511 nan 8.290 nan 0.000 0.522 144 Q N -0.344 119.379 119.800 -0.128 0.000 2.456 144 Q HA 0.558 4.898 4.340 -0.000 0.000 0.284 144 Q C -1.279 174.675 176.000 -0.076 0.000 1.061 144 Q CA -0.782 54.888 55.803 -0.222 0.000 0.799 144 Q CB 1.852 29.992 28.738 -0.996 0.000 1.445 144 Q HN 0.269 nan 8.270 nan 0.000 0.411 145 E N 1.791 122.002 120.200 0.018 0.000 2.134 145 E HA 0.208 4.558 4.350 -0.000 0.000 0.278 145 E C -1.008 175.652 176.600 0.100 0.000 0.959 145 E CA -0.315 56.072 56.400 -0.021 0.000 0.783 145 E CB 1.005 30.554 29.700 -0.251 0.000 1.095 145 E HN 0.426 nan 8.360 nan 0.000 0.399 146 Q N 2.869 122.716 119.800 0.078 0.000 2.288 146 Q HA 0.162 4.502 4.340 -0.000 0.000 0.254 146 Q C -0.288 175.681 176.000 -0.052 0.000 0.932 146 Q CA -0.154 55.684 55.803 0.059 0.000 0.902 146 Q CB 1.034 29.798 28.738 0.042 0.000 1.203 146 Q HN 0.363 nan 8.270 nan 0.000 0.415 147 D N 0.991 121.329 120.400 -0.104 0.000 2.469 147 D HA 0.131 4.771 4.640 -0.000 0.000 0.213 147 D C -0.365 175.867 176.300 -0.115 0.000 1.135 147 D CA 0.488 54.424 54.000 -0.107 0.000 0.834 147 D CB 0.756 41.489 40.800 -0.111 0.000 1.009 147 D HN 0.317 nan 8.370 nan 0.000 0.507 148 K N 0.276 120.592 120.400 -0.141 0.000 2.575 148 K HA 0.324 4.644 4.320 -0.000 0.000 0.279 148 K C -1.073 175.452 176.600 -0.125 0.000 0.969 148 K CA -0.677 55.531 56.287 -0.132 0.000 0.868 148 K CB 1.899 34.298 32.500 -0.169 0.000 1.457 148 K HN -0.230 nan 8.250 nan 0.000 0.426 149 I N 2.986 123.506 120.570 -0.082 0.000 2.752 149 I HA -0.049 4.121 4.170 -0.000 0.000 0.286 149 I C 1.234 177.308 176.117 -0.071 0.000 1.180 149 I CA 1.714 62.984 61.300 -0.049 0.000 1.404 149 I CB 0.007 37.992 38.000 -0.023 0.000 1.389 149 I HN 1.032 nan 8.210 nan 0.000 0.549 150 G N 4.100 112.881 108.800 -0.031 0.000 2.168 150 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.257 150 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.257 150 G C 0.318 175.036 174.900 -0.303 0.000 0.997 150 G CA 0.126 45.222 45.100 -0.006 0.000 0.708 150 G HN 1.153 nan 8.290 nan 0.000 0.520 151 G N -2.919 105.520 108.800 -0.602 0.000 2.664 151 G HA2 0.682 4.642 3.960 -0.000 0.000 0.303 151 G HA3 0.682 4.642 3.960 -0.000 0.000 0.303 151 G C 0.980 175.251 174.900 -1.048 0.000 1.243 151 G CA 1.170 45.523 45.100 -1.245 0.000 0.826 151 G HN 2.017 nan 8.290 nan 0.000 0.498 152 G N -0.854 107.449 108.800 -0.828 0.000 2.246 152 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.273 152 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.273 152 G C 0.114 174.775 174.900 -0.398 0.000 1.055 152 G CA 0.459 45.273 45.100 -0.477 0.000 0.851 152 G HN 0.904 nan 8.290 nan 0.000 0.500 153 F N 0.308 119.974 119.950 -0.473 0.000 2.450 153 F HA 0.521 5.048 4.527 -0.000 0.000 0.339 153 F C 1.077 176.646 175.800 -0.386 0.000 1.146 153 F CA -0.808 56.876 58.000 -0.527 0.000 1.267 153 F CB 0.635 39.090 39.000 -0.907 0.000 1.178 153 F HN 0.203 nan 8.300 nan 0.000 0.585 154 E N 0.983 121.277 120.200 0.157 0.000 2.246 154 E HA 0.139 4.489 4.350 -0.000 0.000 0.266 154 E C 0.441 177.267 176.600 0.376 0.000 0.880 154 E CA -0.369 56.183 56.400 0.253 0.000 0.762 154 E CB 1.659 31.437 29.700 0.130 0.000 1.180 154 E HN 0.732 nan 8.360 nan 0.000 0.416 155 E N 2.996 123.460 120.200 0.440 0.000 2.160 155 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 155 E C 1.396 178.088 176.600 0.155 0.000 0.991 155 E CA 1.065 57.621 56.400 0.260 0.000 0.810 155 E CB 0.009 29.768 29.700 0.098 0.000 0.742 155 E HN 0.445 nan 8.360 nan 0.000 0.466 156 Q N 1.164 121.044 119.800 0.134 0.000 2.488 156 Q HA -0.076 4.264 4.340 -0.000 0.000 0.211 156 Q C 0.642 176.731 176.000 0.148 0.000 0.967 156 Q CA 1.120 56.977 55.803 0.091 0.000 0.926 156 Q CB 0.054 28.834 28.738 0.070 0.000 0.992 156 Q HN 0.568 nan 8.270 nan 0.000 0.506 157 E N 1.201 121.531 120.200 0.218 0.000 2.562 157 E HA 0.106 4.456 4.350 -0.000 0.000 0.214 157 E C -0.056 176.775 176.600 0.385 0.000 0.979 157 E CA 0.064 56.678 56.400 0.358 0.000 1.002 157 E CB 0.830 30.699 29.700 0.282 0.000 1.048 157 E HN 0.372 nan 8.360 nan 0.000 0.488 158 S N 0.213 116.080 115.700 0.278 0.000 2.614 158 S HA 0.258 4.728 4.470 -0.000 0.000 0.265 158 S C -0.596 174.209 174.600 0.342 0.000 1.303 158 S CA -0.734 57.627 58.200 0.268 0.000 1.000 158 S CB 0.932 64.270 63.200 0.229 0.000 0.935 158 S HN 0.314 nan 8.310 nan 0.000 0.551 159 W N 1.272 122.623 121.300 0.084 0.000 2.538 159 W HA 0.616 5.276 4.660 -0.000 0.000 0.322 159 W C -1.058 175.434 176.519 -0.046 0.000 1.028 159 W CA -0.312 57.048 57.345 0.025 0.000 1.228 159 W CB 1.714 31.087 29.460 -0.145 0.000 1.356 159 W HN 0.734 nan 8.180 nan 0.000 0.452 160 S N 3.572 118.887 115.700 -0.642 0.000 2.501 160 S HA 0.940 5.410 4.470 -0.000 0.000 0.301 160 S C 0.058 173.770 174.600 -1.479 0.000 1.096 160 S CA 0.050 57.905 58.200 -0.575 0.000 1.063 160 S CB 1.614 64.796 63.200 -0.030 0.000 1.042 160 S HN 0.966 nan 8.310 nan 0.000 0.494 161 G N 1.823 109.814 108.800 -1.348 0.000 2.339 161 G HA2 0.235 4.195 3.960 -0.000 0.000 0.275 161 G HA3 0.235 4.195 3.960 -0.000 0.000 0.275 161 G C -2.238 172.119 174.900 -0.906 0.000 1.323 161 G CA -0.881 42.937 45.100 -2.136 0.000 0.927 161 G HN 0.575 nan 8.290 nan 0.000 0.486 162 E N -0.616 119.237 120.200 -0.577 0.000 2.195 162 E HA 0.682 5.032 4.350 -0.000 0.000 0.271 162 E C -0.935 175.832 176.600 0.277 0.000 0.923 162 E CA -0.719 55.661 56.400 -0.034 0.000 0.790 162 E CB 2.924 32.531 29.700 -0.154 0.000 1.155 162 E HN 0.553 nan 8.360 nan 0.000 0.402 163 L N 1.340 122.834 121.223 0.450 0.000 2.422 163 L HA 0.688 5.028 4.340 -0.000 0.000 0.264 163 L C -1.173 175.799 176.870 0.169 0.000 0.984 163 L CA -0.256 54.777 54.840 0.321 0.000 0.819 163 L CB 2.042 44.226 42.059 0.208 0.000 1.330 163 L HN 0.627 nan 8.230 nan 0.000 0.410 164 S N 1.945 117.589 115.700 -0.094 0.000 2.588 164 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 164 S C -1.002 173.188 174.600 -0.684 0.000 1.157 164 S CA -0.252 57.707 58.200 -0.401 0.000 0.824 164 S CB 1.553 64.685 63.200 -0.112 0.000 1.126 164 S HN 0.879 nan 8.310 nan 0.000 0.464 165 D N 0.561 120.392 120.400 -0.948 0.000 2.689 165 D HA -0.154 4.486 4.640 -0.000 0.000 0.237 165 D C -0.625 175.425 176.300 -0.417 0.000 1.148 165 D CA 0.668 54.390 54.000 -0.464 0.000 0.656 165 D CB -1.084 39.629 40.800 -0.144 0.000 1.050 165 D HN 0.535 nan 8.370 nan 0.000 0.426 166 L N 1.412 122.232 121.223 -0.673 0.000 2.361 166 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 166 L C -0.301 176.527 176.870 -0.070 0.000 1.113 166 L CA 0.521 55.182 54.840 -0.299 0.000 0.849 166 L CB 0.876 42.788 42.059 -0.246 0.000 1.155 166 L HN 0.001 nan 8.230 nan 0.000 0.452 167 Q N 5.116 124.839 119.800 -0.127 0.000 2.304 167 Q HA 0.563 4.903 4.340 -0.000 0.000 0.270 167 Q C -1.354 174.403 176.000 -0.405 0.000 1.035 167 Q CA -0.542 55.070 55.803 -0.319 0.000 0.781 167 Q CB 2.428 30.951 28.738 -0.357 0.000 1.261 167 Q HN 0.475 nan 8.270 nan 0.000 0.444 168 V N 2.298 121.890 119.914 -0.536 0.000 2.588 168 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 168 V C -0.743 175.106 176.094 -0.408 0.000 1.042 168 V CA -0.763 61.329 62.300 -0.347 0.000 0.877 168 V CB 2.009 33.675 31.823 -0.263 0.000 0.996 168 V HN 0.613 nan 8.190 nan 0.000 0.425 169 W N 2.264 123.510 121.300 -0.090 0.000 2.781 169 W HA 0.396 5.056 4.660 -0.000 0.000 0.345 169 W C -0.180 176.296 176.519 -0.071 0.000 1.085 169 W CA -0.661 56.646 57.345 -0.064 0.000 1.198 169 W CB 2.255 31.684 29.460 -0.052 0.000 1.423 169 W HN 0.754 nan 8.180 nan 0.000 0.532 170 D N 0.036 120.539 120.400 0.171 0.000 2.706 170 D HA 0.111 4.751 4.640 -0.000 0.000 0.236 170 D C -0.077 176.268 176.300 0.075 0.000 1.231 170 D CA 0.258 54.309 54.000 0.084 0.000 0.828 170 D CB 0.177 41.005 40.800 0.046 0.000 1.015 170 D HN 0.312 nan 8.370 nan 0.000 0.484 171 E N -0.621 119.637 120.200 0.097 0.000 2.416 171 E HA 0.638 4.988 4.350 -0.000 0.000 0.273 171 E C -1.169 175.425 176.600 -0.010 0.000 0.935 171 E CA -1.423 54.987 56.400 0.016 0.000 0.784 171 E CB 2.104 31.801 29.700 -0.005 0.000 1.301 171 E HN 0.092 nan 8.360 nan 0.000 0.454 172 A N 2.261 125.046 122.820 -0.060 0.000 2.582 172 A HA 0.337 4.657 4.320 -0.000 0.000 0.336 172 A C -0.489 177.038 177.584 -0.096 0.000 1.445 172 A CA -0.471 51.531 52.037 -0.058 0.000 0.997 172 A CB -0.453 18.497 19.000 -0.083 0.000 1.148 172 A HN 0.316 nan 8.150 nan 0.000 0.514 173 L N 2.158 123.289 121.223 -0.153 0.000 2.506 173 L HA 0.130 4.470 4.340 -0.000 0.000 0.281 173 L C 1.653 178.414 176.870 -0.181 0.000 1.228 173 L CA 1.013 55.702 54.840 -0.251 0.000 0.850 173 L CB 0.159 41.966 42.059 -0.421 0.000 1.110 173 L HN 0.800 nan 8.230 nan 0.000 0.496 174 T N -1.411 113.040 114.554 -0.172 0.000 2.788 174 T HA 0.143 4.493 4.350 -0.000 0.000 0.287 174 T C 1.280 175.897 174.700 -0.138 0.000 1.007 174 T CA -0.162 61.884 62.100 -0.091 0.000 1.005 174 T CB 0.576 69.419 68.868 -0.041 0.000 1.012 174 T HN 0.622 nan 8.240 nan 0.000 0.530 175 T N 0.195 114.749 114.554 -0.001 0.000 2.720 175 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 175 T C 1.651 176.318 174.700 -0.055 0.000 1.037 175 T CA 2.133 64.261 62.100 0.047 0.000 1.144 175 T CB -0.739 68.263 68.868 0.225 0.000 0.864 175 T HN 0.923 nan 8.240 nan 0.000 0.444 176 H N 1.221 120.240 119.070 -0.085 0.000 2.353 176 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 176 H C 2.311 177.548 175.328 -0.152 0.000 1.090 176 H CA 1.676 57.667 56.048 -0.095 0.000 1.327 176 H CB -0.183 29.535 29.762 -0.073 0.000 1.383 176 H HN 0.389 nan 8.280 nan 0.000 0.508 177 Q N -0.376 119.209 119.800 -0.360 0.000 2.124 177 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 177 Q C 2.519 178.239 176.000 -0.468 0.000 0.977 177 Q CA 1.501 57.034 55.803 -0.449 0.000 0.850 177 Q CB 0.045 28.566 28.738 -0.361 0.000 0.901 177 Q HN 0.353 nan 8.270 nan 0.000 0.429 178 V N 1.297 120.919 119.914 -0.486 0.000 2.490 178 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 178 V C 2.498 178.363 176.094 -0.381 0.000 1.061 178 V CA 1.988 63.984 62.300 -0.507 0.000 1.064 178 V CB -0.666 30.613 31.823 -0.908 0.000 0.670 178 V HN 0.489 nan 8.190 nan 0.000 0.461 179 S N 0.712 116.210 115.700 -0.337 0.000 2.402 179 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 179 S C 2.054 176.495 174.600 -0.265 0.000 1.021 179 S CA 1.740 59.798 58.200 -0.238 0.000 0.974 179 S CB -0.780 62.329 63.200 -0.151 0.000 0.800 179 S HN 0.748 nan 8.310 nan 0.000 0.484 180 T N -0.600 113.746 114.554 -0.346 0.000 3.023 180 T HA 0.132 4.482 4.350 -0.000 0.000 0.266 180 T C 1.698 176.270 174.700 -0.213 0.000 1.093 180 T CA 0.838 62.774 62.100 -0.274 0.000 1.129 180 T CB -0.603 68.076 68.868 -0.315 0.000 0.899 180 T HN 0.239 nan 8.240 nan 0.000 0.491 181 V N 1.762 121.528 119.914 -0.247 0.000 2.407 181 V HA 0.104 4.224 4.120 -0.000 0.000 0.245 181 V C 3.239 179.149 176.094 -0.306 0.000 1.041 181 V CA 1.388 63.586 62.300 -0.171 0.000 1.040 181 V CB -1.243 30.517 31.823 -0.105 0.000 0.671 181 V HN 0.647 nan 8.190 nan 0.000 0.455 182 A N 0.690 123.193 122.820 -0.527 0.000 1.930 182 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 182 A C 1.659 179.040 177.584 -0.338 0.000 1.175 182 A CA 1.063 52.629 52.037 -0.785 0.000 0.627 182 A CB -0.731 17.896 19.000 -0.622 0.000 0.815 182 A HN 0.672 nan 8.150 nan 0.000 0.443 183 S N -0.698 114.876 115.700 -0.210 0.000 2.673 183 S HA -0.009 4.461 4.470 -0.000 0.000 0.308 183 S C 0.950 175.495 174.600 -0.091 0.000 1.246 183 S CA 0.011 58.140 58.200 -0.118 0.000 1.077 183 S CB 0.168 63.313 63.200 -0.092 0.000 0.814 183 S HN 0.366 nan 8.310 nan 0.000 0.503 184 c N 2.889 121.449 118.600 -0.067 0.000 2.425 184 c HA -0.043 4.527 4.570 -0.000 0.000 0.277 184 c C 2.072 176.137 174.090 -0.041 0.000 1.280 184 c CA 0.522 56.818 56.329 -0.055 0.000 1.744 184 c CB -1.264 41.216 42.510 -0.050 0.000 1.989 184 c HN 0.897 nan 8.230 nan 0.000 0.491 185 N N 0.253 118.932 118.700 -0.034 0.000 2.251 185 N HA 0.128 4.868 4.740 -0.000 0.000 0.217 185 N C 0.716 176.212 175.510 -0.023 0.000 1.124 185 N CA 0.219 53.255 53.050 -0.023 0.000 0.843 185 N CB 0.226 38.704 38.487 -0.016 0.000 1.024 185 N HN 0.555 nan 8.380 nan 0.000 0.501 186 G N 1.173 109.953 108.800 -0.033 0.000 2.504 186 G HA2 0.222 4.182 3.960 -0.000 0.000 0.257 186 G HA3 0.222 4.182 3.960 -0.000 0.000 0.257 186 G C 1.235 176.123 174.900 -0.019 0.000 1.451 186 G CA -0.486 44.594 45.100 -0.033 0.000 1.059 186 G HN 0.214 nan 8.290 nan 0.000 0.550 187 I N -3.331 117.229 120.570 -0.017 0.000 3.111 187 I HA 0.188 4.358 4.170 -0.000 0.000 0.272 187 I C 0.404 176.533 176.117 0.019 0.000 1.268 187 I CA 0.054 61.356 61.300 0.003 0.000 1.467 187 I CB -0.098 37.905 38.000 0.005 0.000 1.087 187 I HN 0.096 nan 8.210 nan 0.000 0.467 188 R N 0.491 120.999 120.500 0.014 0.000 3.059 188 R HA -0.110 4.230 4.340 -0.000 0.000 0.251 188 R C -2.206 174.145 176.300 0.086 0.000 0.886 188 R CA 0.140 56.264 56.100 0.041 0.000 0.634 188 R CB -2.234 28.085 30.300 0.032 0.000 1.282 188 R HN 0.393 nan 8.270 nan 0.000 0.487 189 P HA 0.097 nan 4.420 nan 0.000 0.269 189 P C -0.041 177.397 177.300 0.230 0.000 1.217 189 P CA 0.095 63.333 63.100 0.230 0.000 0.783 189 P CB 0.619 32.523 31.700 0.340 0.000 0.898 190 R N 0.848 121.450 120.500 0.170 0.000 2.437 190 R HA 0.531 4.871 4.340 -0.000 0.000 0.310 190 R C 0.427 176.525 176.300 -0.335 0.000 0.955 190 R CA -0.704 55.368 56.100 -0.045 0.000 0.851 190 R CB 1.624 31.919 30.300 -0.009 0.000 1.161 190 R HN 0.579 nan 8.270 nan 0.000 0.446 191 G N 1.307 109.552 108.800 -0.926 0.000 2.554 191 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.238 191 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.238 191 G C 0.776 175.236 174.900 -0.733 0.000 1.259 191 G CA -0.476 43.632 45.100 -1.654 0.000 0.843 191 G HN 0.829 nan 8.290 nan 0.000 0.582 192 N N 0.788 119.140 118.700 -0.581 0.000 2.424 192 N HA -0.089 4.651 4.740 -0.000 0.000 0.178 192 N C 1.548 176.969 175.510 -0.149 0.000 1.060 192 N CA 0.815 53.755 53.050 -0.183 0.000 0.901 192 N CB 0.146 38.635 38.487 0.004 0.000 0.979 192 N HN 0.263 nan 8.380 nan 0.000 0.451 193 V N 0.626 120.417 119.914 -0.205 0.000 2.436 193 V HA 0.273 4.393 4.120 -0.000 0.000 0.240 193 V C 1.055 177.050 176.094 -0.164 0.000 1.040 193 V CA 0.728 62.945 62.300 -0.139 0.000 1.052 193 V CB 0.162 31.913 31.823 -0.120 0.000 0.707 193 V HN 0.130 nan 8.190 nan 0.000 0.469 194 I N -0.024 120.404 120.570 -0.238 0.000 2.499 194 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 194 I C -0.751 175.257 176.117 -0.181 0.000 1.048 194 I CA -0.045 61.130 61.300 -0.207 0.000 1.062 194 I CB 2.094 39.899 38.000 -0.325 0.000 1.238 194 I HN 0.070 nan 8.210 nan 0.000 0.426 195 S N 6.740 122.411 115.700 -0.049 0.000 2.498 195 S HA 0.278 4.748 4.470 -0.000 0.000 0.317 195 S C -0.625 174.097 174.600 0.204 0.000 1.090 195 S CA -0.559 57.641 58.200 0.000 0.000 1.089 195 S CB 0.919 64.103 63.200 -0.026 0.000 0.997 195 S HN 0.624 nan 8.310 nan 0.000 0.470 196 W N 7.474 128.789 121.300 0.025 0.000 2.435 196 W HA -0.044 4.616 4.660 -0.000 0.000 0.337 196 W C 0.192 176.803 176.519 0.152 0.000 1.300 196 W CA 0.125 57.543 57.345 0.121 0.000 1.298 196 W CB 0.104 29.611 29.460 0.079 0.000 1.217 196 W HN 0.811 nan 8.180 nan 0.000 0.565 197 M N 2.757 122.206 119.600 -0.252 0.000 2.907 197 M HA -0.299 4.181 4.480 -0.000 0.000 0.186 197 M C 0.428 176.672 176.300 -0.093 0.000 0.631 197 M CA 1.662 56.782 55.300 -0.300 0.000 0.700 197 M CB -2.190 30.158 32.600 -0.419 0.000 2.523 197 M HN 0.611 nan 8.290 nan 0.000 0.323 198 E N -0.676 119.539 120.200 0.024 0.000 2.539 198 E HA 0.149 4.499 4.350 -0.000 0.000 0.215 198 E C -0.085 176.552 176.600 0.061 0.000 0.965 198 E CA -0.086 56.328 56.400 0.022 0.000 1.019 198 E CB 0.873 30.589 29.700 0.027 0.000 1.059 198 E HN 0.452 nan 8.360 nan 0.000 0.496 199 D N 1.359 121.856 120.400 0.161 0.000 2.481 199 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 199 D C -0.667 175.819 176.300 0.310 0.000 1.109 199 D CA -0.139 54.007 54.000 0.243 0.000 0.845 199 D CB 2.001 42.984 40.800 0.304 0.000 1.160 199 D HN -0.164 nan 8.370 nan 0.000 0.534 200 S N 1.760 117.530 115.700 0.117 0.000 2.558 200 S HA 0.237 4.707 4.470 -0.000 0.000 0.291 200 S C -0.063 174.525 174.600 -0.019 0.000 1.306 200 S CA 0.074 58.234 58.200 -0.066 0.000 1.056 200 S CB -0.031 63.123 63.200 -0.077 0.000 0.836 200 S HN 0.401 nan 8.310 nan 0.000 0.504 201 F N -0.801 118.993 119.950 -0.259 0.000 2.619 201 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 201 F C -1.053 174.585 175.800 -0.270 0.000 1.097 201 F CA -1.491 56.255 58.000 -0.423 0.000 0.953 201 F CB 0.487 38.896 39.000 -0.986 0.000 1.287 201 F HN 0.214 nan 8.300 nan 0.000 0.446 202 V N 2.513 122.432 119.914 0.009 0.000 2.546 202 V HA 0.699 4.819 4.120 -0.000 0.000 0.284 202 V C 0.282 176.391 176.094 0.025 0.000 1.050 202 V CA -0.166 62.119 62.300 -0.025 0.000 0.981 202 V CB 1.022 32.842 31.823 -0.004 0.000 0.990 202 V HN 1.114 nan 8.190 nan 0.000 0.474 203 A N 3.872 126.679 122.820 -0.021 0.000 2.318 203 A HA 0.765 5.085 4.320 -0.000 0.000 0.324 203 A C -0.711 176.811 177.584 -0.102 0.000 1.170 203 A CA -0.370 51.650 52.037 -0.029 0.000 0.810 203 A CB 1.166 20.177 19.000 0.017 0.000 1.198 203 A HN 0.801 nan 8.150 nan 0.000 0.484 204 D N 0.618 120.911 120.400 -0.179 0.000 2.583 204 D HA 0.454 5.094 4.640 -0.000 0.000 0.248 204 D C -1.084 175.224 176.300 0.013 0.000 1.209 204 D CA 0.175 54.122 54.000 -0.088 0.000 0.848 204 D CB 1.380 42.132 40.800 -0.081 0.000 1.431 204 D HN 0.479 nan 8.370 nan 0.000 0.436 205 D N 1.018 121.475 120.400 0.094 0.000 2.699 205 D HA -0.056 4.584 4.640 -0.000 0.000 0.239 205 D C 0.706 177.053 176.300 0.078 0.000 1.136 205 D CA 1.888 55.966 54.000 0.131 0.000 0.668 205 D CB -1.253 39.698 40.800 0.251 0.000 1.060 205 D HN 0.886 nan 8.370 nan 0.000 0.429 206 G N -1.560 107.261 108.800 0.035 0.000 2.198 206 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.257 206 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.257 206 G C 0.537 175.427 174.900 -0.016 0.000 1.042 206 G CA 0.514 45.623 45.100 0.015 0.000 0.791 206 G HN 1.291 nan 8.290 nan 0.000 0.502 207 V N -1.677 118.197 119.914 -0.065 0.000 2.924 207 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 207 V C 0.976 177.012 176.094 -0.097 0.000 1.073 207 V CA -0.823 61.376 62.300 -0.168 0.000 1.098 207 V CB 1.319 32.941 31.823 -0.334 0.000 1.000 207 V HN 0.358 nan 8.190 nan 0.000 0.484 208 I N 3.075 123.591 120.570 -0.090 0.000 2.378 208 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 208 I C -0.411 175.714 176.117 0.013 0.000 0.992 208 I CA -0.789 60.503 61.300 -0.014 0.000 1.154 208 I CB 1.795 39.812 38.000 0.028 0.000 1.315 208 I HN 0.423 nan 8.210 nan 0.000 0.448 209 V N 5.917 125.850 119.914 0.032 0.000 2.406 209 V HA 0.726 4.846 4.120 -0.000 0.000 0.272 209 V C 0.651 176.795 176.094 0.084 0.000 1.043 209 V CA 0.040 62.379 62.300 0.065 0.000 0.915 209 V CB 0.739 32.586 31.823 0.039 0.000 0.988 209 V HN 1.025 nan 8.190 nan 0.000 0.466 210 G N 4.798 113.673 108.800 0.124 0.000 2.846 210 G HA2 0.657 4.617 3.960 -0.000 0.000 0.299 210 G HA3 0.657 4.617 3.960 -0.000 0.000 0.299 210 G C -1.544 173.438 174.900 0.137 0.000 1.242 210 G CA -0.587 44.592 45.100 0.131 0.000 0.800 210 G HN 0.348 nan 8.290 nan 0.000 0.538 211 I N 1.109 121.757 120.570 0.130 0.000 2.509 211 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 211 I C 0.157 176.247 176.117 -0.045 0.000 1.020 211 I CA -0.670 60.639 61.300 0.016 0.000 1.088 211 I CB 1.522 39.475 38.000 -0.079 0.000 1.267 211 I HN 0.438 nan 8.210 nan 0.000 0.430 212 S N 4.957 120.586 115.700 -0.119 0.000 2.513 212 S HA 0.324 4.794 4.470 -0.000 0.000 0.276 212 S C 0.054 174.387 174.600 -0.445 0.000 1.254 212 S CA -0.108 57.995 58.200 -0.162 0.000 1.053 212 S CB 0.140 63.104 63.200 -0.393 0.000 0.958 212 S HN 0.573 nan 8.310 nan 0.000 0.491 213 H N 4.093 123.137 119.070 -0.042 0.000 2.469 213 H HA 0.300 4.856 4.556 -0.000 0.000 0.286 213 H C 1.130 176.356 175.328 -0.170 0.000 1.106 213 H CA -0.091 55.927 56.048 -0.050 0.000 1.055 213 H CB 0.149 29.956 29.762 0.074 0.000 1.618 213 H HN 0.693 nan 8.280 nan 0.000 0.559 214 M N -0.752 118.537 119.600 -0.518 0.000 2.132 214 M HA -0.153 4.326 4.480 -0.000 0.000 0.263 214 M C 0.890 177.049 176.300 -0.234 0.000 1.065 214 M CA 1.828 56.791 55.300 -0.562 0.000 1.122 214 M CB 0.087 32.034 32.600 -1.088 0.000 1.365 214 M HN 0.448 nan 8.290 nan 0.000 0.411 215 c N -0.556 117.908 118.600 -0.227 0.000 2.480 215 c HA 0.258 4.827 4.570 -0.000 0.000 0.304 215 c C 1.096 175.149 174.090 -0.061 0.000 1.399 215 c CA -0.262 55.995 56.329 -0.120 0.000 1.900 215 c CB 0.152 42.588 42.510 -0.123 0.000 2.194 215 c HN 0.426 nan 8.230 nan 0.000 0.550 216 S N 0.933 116.596 115.700 -0.063 0.000 2.449 216 S HA 0.633 5.103 4.470 -0.000 0.000 0.310 216 S C -0.410 174.230 174.600 0.067 0.000 1.096 216 S CA -0.337 57.858 58.200 -0.008 0.000 1.095 216 S CB 0.942 64.129 63.200 -0.021 0.000 1.007 216 S HN 0.259 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.286 121.223 0.105 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.948 54.840 0.180 0.000 0.813 217 L CB 0.000 42.112 42.059 0.088 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502