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 2vnq_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.532 176.600 -0.113 0.000 1.382 4 E CA 0.000 56.302 56.400 -0.163 0.000 0.976 4 E CB 0.000 29.612 29.700 -0.147 0.000 0.812 5 H N -0.548 118.501 119.070 -0.035 0.000 2.771 5 H HA 0.813 5.379 4.556 0.016 0.000 0.344 5 H C -0.144 175.129 175.328 -0.091 0.000 1.260 5 H CA -0.935 55.078 56.048 -0.058 0.000 1.276 5 H CB 1.748 31.486 29.762 -0.039 0.000 1.881 5 H HN 0.230 nan 8.280 nan 0.000 0.615 6 V N -0.797 119.147 119.914 0.051 0.000 2.823 6 V HA 0.358 4.487 4.120 0.015 0.000 0.312 6 V C -0.295 175.864 176.094 0.108 0.000 1.072 6 V CA -1.194 61.098 62.300 -0.014 0.000 0.937 6 V CB 1.923 33.530 31.823 -0.360 0.000 1.013 6 V HN 0.542 nan 8.190 nan 0.000 0.430 7 I N 4.565 125.233 120.570 0.162 0.000 2.308 7 I HA 0.304 4.483 4.170 0.015 0.000 0.293 7 I C 0.340 176.518 176.117 0.101 0.000 1.078 7 I CA -0.254 61.117 61.300 0.118 0.000 1.292 7 I CB 0.370 38.447 38.000 0.128 0.000 1.423 7 I HN 0.590 nan 8.210 nan 0.000 0.493 8 L N 7.079 128.330 121.223 0.047 0.000 2.456 8 L HA 0.247 4.596 4.340 0.015 0.000 0.272 8 L C 0.044 176.931 176.870 0.028 0.000 1.189 8 L CA -0.017 54.844 54.840 0.035 0.000 0.846 8 L CB 0.401 42.454 42.059 -0.009 0.000 1.111 8 L HN 0.379 nan 8.230 nan 0.000 0.475 9 L N 2.933 124.170 121.223 0.022 0.000 2.354 9 L HA 0.413 4.762 4.340 0.015 0.000 0.269 9 L C 0.158 177.023 176.870 -0.007 0.000 1.005 9 L CA -0.710 54.133 54.840 0.005 0.000 0.819 9 L CB 1.822 43.878 42.059 -0.004 0.000 1.311 9 L HN 0.695 nan 8.230 nan 0.000 0.423 10 N N 1.116 119.811 118.700 -0.009 0.000 2.294 10 N HA 0.170 4.919 4.740 0.015 0.000 0.248 10 N C 1.085 176.583 175.510 -0.018 0.000 1.300 10 N CA -0.031 53.011 53.050 -0.013 0.000 0.925 10 N CB 0.994 39.475 38.487 -0.009 0.000 1.188 10 N HN 0.716 nan 8.380 nan 0.000 0.512 11 A N -0.094 122.715 122.820 -0.018 0.000 2.093 11 A HA -0.228 4.101 4.320 0.015 0.000 0.222 11 A C 1.755 179.326 177.584 -0.022 0.000 1.162 11 A CA 1.580 53.604 52.037 -0.022 0.000 0.655 11 A CB -0.575 18.415 19.000 -0.016 0.000 0.805 11 A HN 0.778 nan 8.150 nan 0.000 0.461 12 Q N -1.978 117.812 119.800 -0.016 0.000 2.247 12 Q HA 0.377 4.726 4.340 0.015 0.000 0.204 12 Q C 0.955 176.948 176.000 -0.012 0.000 0.872 12 Q CA 0.698 56.494 55.803 -0.012 0.000 0.951 12 Q CB 0.474 29.209 28.738 -0.006 0.000 1.099 12 Q HN 0.895 nan 8.270 nan 0.000 0.501 13 G N -0.248 108.542 108.800 -0.017 0.000 2.147 13 G HA2 -0.231 3.738 3.960 0.015 0.000 0.244 13 G HA3 -0.231 3.738 3.960 0.015 0.000 0.244 13 G C -0.191 174.709 174.900 -0.000 0.000 1.005 13 G CA 0.174 45.266 45.100 -0.013 0.000 0.713 13 G HN 0.200 nan 8.290 nan 0.000 0.515 14 V N 0.867 120.781 119.914 0.000 0.000 2.432 14 V HA 0.401 4.530 4.120 0.015 0.000 0.275 14 V C -1.497 174.601 176.094 0.007 0.000 1.043 14 V CA -1.851 60.453 62.300 0.006 0.000 0.925 14 V CB 1.463 33.288 31.823 0.004 0.000 0.985 14 V HN 0.098 nan 8.190 nan 0.000 0.466 15 P HA 0.040 nan 4.420 nan 0.000 0.260 15 P C 0.696 177.999 177.300 0.005 0.000 1.172 15 P CA 0.626 63.735 63.100 0.016 0.000 0.760 15 P CB 0.390 32.104 31.700 0.023 0.000 0.773 16 T N 0.080 114.634 114.554 0.000 0.000 3.041 16 T HA 0.518 4.877 4.350 0.015 0.000 0.276 16 T C 0.571 175.261 174.700 -0.015 0.000 0.948 16 T CA 0.163 62.258 62.100 -0.008 0.000 0.885 16 T CB 0.247 69.110 68.868 -0.009 0.000 1.175 16 T HN 0.517 nan 8.240 nan 0.000 0.529 17 G N 0.919 109.708 108.800 -0.018 0.000 2.341 17 G HA2 0.520 4.489 3.960 0.015 0.000 0.299 17 G HA3 0.520 4.489 3.960 0.015 0.000 0.299 17 G C -1.384 173.492 174.900 -0.040 0.000 1.274 17 G CA -0.030 45.050 45.100 -0.033 0.000 0.853 17 G HN 0.833 nan 8.290 nan 0.000 0.493 18 T N -2.280 112.238 114.554 -0.059 0.000 2.868 18 T HA 0.791 5.151 4.350 0.015 0.000 0.306 18 T C -1.240 173.428 174.700 -0.054 0.000 1.224 18 T CA -0.732 61.329 62.100 -0.066 0.000 1.012 18 T CB 2.072 70.836 68.868 -0.173 0.000 1.221 18 T HN 1.330 nan 8.240 nan 0.000 0.499 19 L N 0.972 122.173 121.223 -0.037 0.000 2.513 19 L HA 0.474 4.823 4.340 0.015 0.000 0.261 19 L C -0.440 176.417 176.870 -0.022 0.000 0.945 19 L CA -0.752 54.059 54.840 -0.048 0.000 0.848 19 L CB 2.041 44.042 42.059 -0.097 0.000 1.334 19 L HN 0.956 nan 8.230 nan 0.000 0.407 20 E N 3.905 124.107 120.200 0.004 0.000 2.568 20 E HA -0.150 4.209 4.350 0.015 0.000 0.262 20 E C 0.439 177.037 176.600 -0.004 0.000 0.961 20 E CA 0.494 56.910 56.400 0.026 0.000 0.945 20 E CB 1.179 30.901 29.700 0.036 0.000 0.924 20 E HN 0.661 nan 8.360 nan 0.000 0.467 21 K N 4.260 124.656 120.400 -0.007 0.000 2.044 21 K HA -0.265 4.064 4.320 0.015 0.000 0.210 21 K C 1.926 178.598 176.600 0.119 0.000 1.049 21 K CA 1.757 58.031 56.287 -0.022 0.000 0.927 21 K CB -0.310 32.157 32.500 -0.055 0.000 0.713 21 K HN 0.626 nan 8.250 nan 0.000 0.443 22 Y N 0.230 120.538 120.300 0.014 0.000 2.200 22 Y HA -0.147 4.399 4.550 -0.008 0.000 0.290 22 Y C 1.944 177.864 175.900 0.034 0.000 1.137 22 Y CA 1.641 59.763 58.100 0.036 0.000 1.163 22 Y CB -0.181 38.285 38.460 0.010 0.000 0.988 22 Y HN 0.173 nan 8.280 nan 0.000 0.518 23 A N -0.127 122.800 122.820 0.179 0.000 2.066 23 A HA 0.052 4.381 4.320 0.015 0.000 0.218 23 A C 2.204 179.754 177.584 -0.057 0.000 1.157 23 A CA 1.194 53.282 52.037 0.085 0.000 0.670 23 A CB -1.102 17.943 19.000 0.075 0.000 0.804 23 A HN 0.538 nan 8.150 nan 0.000 0.453 24 A N -1.099 121.639 122.820 -0.137 0.000 2.067 24 A HA 0.097 4.426 4.320 0.015 0.000 0.217 24 A C 0.548 177.846 177.584 -0.475 0.000 1.156 24 A CA 0.501 52.327 52.037 -0.352 0.000 0.683 24 A CB -0.361 18.302 19.000 -0.561 0.000 0.808 24 A HN 0.587 nan 8.150 nan 0.000 0.455 25 H N -0.001 118.954 119.070 -0.191 0.000 2.673 25 H HA 0.496 5.063 4.556 0.018 0.000 0.293 25 H C 0.281 175.513 175.328 -0.160 0.000 1.065 25 H CA 0.465 56.428 56.048 -0.142 0.000 1.236 25 H CB 1.048 30.736 29.762 -0.124 0.000 1.389 25 H HN 0.372 nan 8.280 nan 0.000 0.481 26 T N -1.395 113.141 114.554 -0.030 0.000 2.618 26 T HA 0.539 4.898 4.350 0.015 0.000 0.293 26 T C 1.137 175.825 174.700 -0.020 0.000 1.093 26 T CA -0.434 61.636 62.100 -0.050 0.000 1.061 26 T CB 0.760 69.595 68.868 -0.055 0.000 1.498 26 T HN 0.305 nan 8.240 nan 0.000 0.494 27 A N -0.289 122.516 122.820 -0.025 0.000 2.239 27 A HA 0.186 4.516 4.320 0.015 0.000 0.209 27 A C 0.859 178.441 177.584 -0.004 0.000 1.171 27 A CA 0.833 52.862 52.037 -0.013 0.000 0.768 27 A CB -0.678 18.312 19.000 -0.017 0.000 0.790 27 A HN 0.741 nan 8.150 nan 0.000 0.478 28 D N -0.417 119.975 120.400 -0.012 0.000 2.673 28 D HA 0.076 4.726 4.640 0.015 0.000 0.278 28 D C -0.542 175.743 176.300 -0.026 0.000 1.393 28 D CA 0.046 54.037 54.000 -0.015 0.000 0.805 28 D CB 0.218 41.005 40.800 -0.021 0.000 1.110 28 D HN 0.096 nan 8.370 nan 0.000 0.476 29 T N 1.765 116.307 114.554 -0.020 0.000 2.778 29 T HA 0.031 4.390 4.350 0.015 0.000 0.282 29 T C 0.863 175.551 174.700 -0.020 0.000 0.983 29 T CA 0.215 62.289 62.100 -0.044 0.000 1.193 29 T CB 0.626 69.501 68.868 0.011 0.000 0.938 29 T HN -0.051 nan 8.240 nan 0.000 0.523 30 R N 1.936 122.414 120.500 -0.036 0.000 2.539 30 R HA 0.306 4.655 4.340 0.015 0.000 0.275 30 R C 0.212 176.554 176.300 0.070 0.000 1.077 30 R CA -0.923 55.172 56.100 -0.009 0.000 1.097 30 R CB 0.274 30.555 30.300 -0.032 0.000 1.018 30 R HN 0.462 nan 8.270 nan 0.000 0.483 31 L N 5.169 126.393 121.223 0.002 0.000 2.653 31 L HA -0.104 4.245 4.340 0.015 0.000 0.288 31 L C -0.134 176.754 176.870 0.031 0.000 1.243 31 L CA 1.356 56.163 54.840 -0.054 0.000 0.906 31 L CB -0.228 41.783 42.059 -0.079 0.000 1.154 31 L HN 0.680 nan 8.230 nan 0.000 0.498 32 H N 3.344 122.363 119.070 -0.085 0.000 3.017 32 H HA 0.360 4.925 4.556 0.015 0.000 0.346 32 H C -1.284 174.050 175.328 0.010 0.000 1.286 32 H CA -1.422 54.602 56.048 -0.040 0.000 1.120 32 H CB 0.813 30.536 29.762 -0.065 0.000 1.860 32 H HN 0.532 nan 8.280 nan 0.000 0.542 33 L N 1.397 122.699 121.223 0.131 0.000 2.426 33 L HA 0.614 4.963 4.340 0.015 0.000 0.271 33 L C -0.202 176.785 176.870 0.194 0.000 1.169 33 L CA 0.520 55.429 54.840 0.116 0.000 0.836 33 L CB 0.145 42.291 42.059 0.144 0.000 1.112 33 L HN 0.964 nan 8.230 nan 0.000 0.465 34 A N 3.831 126.710 122.820 0.099 0.000 2.533 34 A HA 0.879 5.208 4.320 0.015 0.000 0.293 34 A C -1.354 176.315 177.584 0.142 0.000 1.228 34 A CA -0.200 51.843 52.037 0.011 0.000 0.689 34 A CB 1.088 19.976 19.000 -0.187 0.000 1.303 34 A HN 0.921 nan 8.150 nan 0.000 0.444 35 F N -1.833 118.135 119.950 0.031 0.000 2.662 35 F HA 0.874 5.412 4.527 0.018 0.000 0.312 35 F C -0.623 175.231 175.800 0.090 0.000 1.113 35 F CA -0.844 57.252 58.000 0.161 0.000 0.951 35 F CB 1.277 40.435 39.000 0.263 0.000 1.344 35 F HN 0.435 nan 8.300 nan 0.000 0.462 36 S N 0.652 116.604 115.700 0.420 0.000 2.548 36 S HA 0.807 5.286 4.470 0.015 0.000 0.286 36 S C -1.222 173.734 174.600 0.593 0.000 1.098 36 S CA -0.643 57.747 58.200 0.316 0.000 0.930 36 S CB 1.731 65.066 63.200 0.225 0.000 1.070 36 S HN 1.006 nan 8.310 nan 0.000 0.480 37 S N 0.772 116.757 115.700 0.474 0.000 2.549 37 S HA 0.754 5.233 4.470 0.015 0.000 0.280 37 S C -1.959 172.829 174.600 0.313 0.000 1.109 37 S CA -0.906 57.575 58.200 0.468 0.000 0.905 37 S CB 0.669 64.086 63.200 0.362 0.000 1.081 37 S HN 0.623 nan 8.310 nan 0.000 0.477 38 W N 2.085 123.413 121.300 0.047 0.000 2.376 38 W HA 0.662 5.334 4.660 0.020 0.000 0.312 38 W C -0.669 175.791 176.519 -0.098 0.000 1.060 38 W CA -0.970 56.334 57.345 -0.068 0.000 1.221 38 W CB 0.961 30.421 29.460 0.001 0.000 1.281 38 W HN 0.533 nan 8.180 nan 0.000 0.456 39 L N 3.885 125.059 121.223 -0.083 0.000 2.329 39 L HA 0.630 4.979 4.340 0.015 0.000 0.279 39 L C -0.878 175.909 176.870 -0.139 0.000 1.014 39 L CA -0.962 53.896 54.840 0.031 0.000 0.814 39 L CB 1.057 43.158 42.059 0.070 0.000 1.257 39 L HN 0.145 nan 8.230 nan 0.000 0.424 40 F N 1.198 121.341 119.950 0.322 0.000 2.507 40 F HA 0.353 4.890 4.527 0.017 0.000 0.325 40 F C 0.462 176.450 175.800 0.314 0.000 1.116 40 F CA -1.045 57.182 58.000 0.378 0.000 0.930 40 F CB 1.416 40.621 39.000 0.342 0.000 1.146 40 F HN 0.526 nan 8.300 nan 0.000 0.447 41 N N 1.589 120.467 118.700 0.296 0.000 2.328 41 N HA 0.287 5.036 4.740 0.015 0.000 0.277 41 N C 0.860 176.389 175.510 0.033 0.000 1.286 41 N CA 0.031 53.054 53.050 -0.045 0.000 0.949 41 N CB 0.085 38.128 38.487 -0.740 0.000 1.136 41 N HN 0.596 nan 8.380 nan 0.000 0.550 42 A N -0.908 121.884 122.820 -0.048 0.000 2.066 42 A HA -0.073 4.256 4.320 0.015 0.000 0.218 42 A C 1.508 179.076 177.584 -0.027 0.000 1.157 42 A CA 0.871 52.897 52.037 -0.017 0.000 0.670 42 A CB -0.555 18.427 19.000 -0.031 0.000 0.804 42 A HN 0.695 nan 8.150 nan 0.000 0.453 43 K N -0.878 119.480 120.400 -0.070 0.000 2.487 43 K HA 0.198 4.527 4.320 0.015 0.000 0.192 43 K C 0.971 177.587 176.600 0.027 0.000 1.027 43 K CA 0.442 56.704 56.287 -0.042 0.000 1.054 43 K CB -0.097 32.351 32.500 -0.087 0.000 0.824 43 K HN 0.598 nan 8.250 nan 0.000 0.510 44 G N 2.280 111.138 108.800 0.097 0.000 2.160 44 G HA2 -0.309 3.660 3.960 0.015 0.000 0.251 44 G HA3 -0.309 3.660 3.960 0.015 0.000 0.251 44 G C -0.333 174.781 174.900 0.356 0.000 1.008 44 G CA 0.145 45.383 45.100 0.231 0.000 0.724 44 G HN 0.400 nan 8.290 nan 0.000 0.514 45 Q N -0.958 119.009 119.800 0.279 0.000 2.259 45 Q HA 0.646 4.995 4.340 0.015 0.000 0.249 45 Q C 0.243 176.529 176.000 0.476 0.000 0.914 45 Q CA -0.866 55.145 55.803 0.345 0.000 0.904 45 Q CB 1.913 30.812 28.738 0.269 0.000 1.213 45 Q HN 0.368 nan 8.270 nan 0.000 0.428 46 L N 2.973 124.364 121.223 0.279 0.000 2.331 46 L HA 0.253 4.602 4.340 0.015 0.000 0.278 46 L C -1.118 175.765 176.870 0.020 0.000 1.106 46 L CA -0.402 54.360 54.840 -0.130 0.000 0.824 46 L CB 0.611 42.554 42.059 -0.194 0.000 1.142 46 L HN 0.539 nan 8.230 nan 0.000 0.443 47 L N 6.616 127.690 121.223 -0.248 0.000 2.385 47 L HA 0.359 4.708 4.340 0.015 0.000 0.281 47 L C -0.690 175.962 176.870 -0.363 0.000 1.106 47 L CA 0.350 54.829 54.840 -0.601 0.000 0.856 47 L CB 0.628 42.101 42.059 -0.976 0.000 1.186 47 L HN 0.452 nan 8.230 nan 0.000 0.453 48 V N 4.156 123.945 119.914 -0.208 0.000 2.427 48 V HA 0.573 4.702 4.120 0.015 0.000 0.286 48 V C 0.446 176.604 176.094 0.107 0.000 1.034 48 V CA -0.361 61.903 62.300 -0.060 0.000 0.893 48 V CB 1.462 33.302 31.823 0.027 0.000 0.982 48 V HN 0.875 nan 8.190 nan 0.000 0.452 49 T N 2.412 116.995 114.554 0.049 0.000 2.918 49 T HA 0.667 5.026 4.350 0.015 0.000 0.286 49 T C -0.500 174.110 174.700 -0.150 0.000 1.026 49 T CA -0.914 61.178 62.100 -0.013 0.000 1.031 49 T CB 1.926 70.735 68.868 -0.099 0.000 1.046 49 T HN 0.624 nan 8.240 nan 0.000 0.479 50 R N 1.305 121.501 120.500 -0.507 0.000 2.343 50 R HA 0.418 4.767 4.340 0.015 0.000 0.320 50 R C -0.109 175.952 176.300 -0.399 0.000 0.956 50 R CA -0.760 54.863 56.100 -0.795 0.000 0.836 50 R CB 0.816 30.171 30.300 -1.576 0.000 1.151 50 R HN 0.680 nan 8.270 nan 0.000 0.450 51 R N 2.157 122.514 120.500 -0.238 0.000 2.623 51 R HA 0.111 4.460 4.340 0.015 0.000 0.271 51 R C 0.141 176.379 176.300 -0.104 0.000 1.043 51 R CA 0.146 56.186 56.100 -0.100 0.000 1.083 51 R CB 0.631 30.940 30.300 0.015 0.000 0.974 51 R HN 0.619 nan 8.270 nan 0.000 0.436 52 A N 2.992 125.775 122.820 -0.062 0.000 2.466 52 A HA 0.032 4.361 4.320 0.015 0.000 0.238 52 A C 1.279 178.845 177.584 -0.030 0.000 1.074 52 A CA -0.279 51.726 52.037 -0.053 0.000 0.774 52 A CB 0.132 19.113 19.000 -0.031 0.000 1.015 52 A HN 0.851 nan 8.150 nan 0.000 0.498 53 L N 1.669 122.872 121.223 -0.033 0.000 2.450 53 L HA -0.163 4.186 4.340 0.015 0.000 0.224 53 L C 2.433 179.305 176.870 0.002 0.000 1.149 53 L CA 1.424 56.253 54.840 -0.019 0.000 0.816 53 L CB -0.434 41.612 42.059 -0.022 0.000 0.932 53 L HN 0.905 nan 8.230 nan 0.000 0.449 54 S N -2.162 113.545 115.700 0.011 0.000 2.478 54 S HA 0.041 4.520 4.470 0.015 0.000 0.222 54 S C 0.944 175.576 174.600 0.052 0.000 1.008 54 S CA -0.193 58.025 58.200 0.031 0.000 0.928 54 S CB -0.072 63.146 63.200 0.031 0.000 0.781 54 S HN 0.134 nan 8.310 nan 0.000 0.518 55 K N 2.213 122.644 120.400 0.051 0.000 2.469 55 K HA 0.087 4.416 4.320 0.015 0.000 0.274 55 K C 1.002 177.637 176.600 0.059 0.000 0.983 55 K CA 0.045 56.373 56.287 0.069 0.000 0.974 55 K CB 0.545 33.095 32.500 0.083 0.000 0.913 55 K HN 0.293 nan 8.250 nan 0.000 0.493 56 K N 0.885 121.313 120.400 0.046 0.000 2.057 56 K HA -0.071 4.258 4.320 0.015 0.000 0.206 56 K C 0.276 176.864 176.600 -0.021 0.000 1.050 56 K CA 1.121 57.397 56.287 -0.018 0.000 0.935 56 K CB 0.226 32.632 32.500 -0.158 0.000 0.715 56 K HN 0.630 nan 8.250 nan 0.000 0.439 57 A N 0.091 122.946 122.820 0.058 0.000 2.342 57 A HA 0.337 4.666 4.320 0.015 0.000 0.323 57 A C -0.869 176.946 177.584 0.385 0.000 1.125 57 A CA -0.604 51.529 52.037 0.159 0.000 0.785 57 A CB 0.223 19.443 19.000 0.366 0.000 1.221 57 A HN 0.477 nan 8.150 nan 0.000 0.463 58 W N 0.573 121.948 121.300 0.125 0.000 6.719 58 W HA -0.129 4.541 4.660 0.016 0.000 0.406 58 W C -2.141 174.408 176.519 0.051 0.000 1.551 58 W CA 0.346 57.760 57.345 0.114 0.000 1.103 58 W CB -2.000 27.587 29.460 0.212 0.000 2.735 58 W HN 0.507 nan 8.180 nan 0.000 1.586 59 P HA 0.192 nan 4.420 nan 0.000 0.269 59 P C 1.019 178.335 177.300 0.027 0.000 1.209 59 P CA 1.727 64.865 63.100 0.062 0.000 0.776 59 P CB 0.741 32.455 31.700 0.023 0.000 0.876 60 G N 0.830 109.611 108.800 -0.031 0.000 2.155 60 G HA2 -0.194 3.775 3.960 0.015 0.000 0.257 60 G HA3 -0.194 3.775 3.960 0.015 0.000 0.257 60 G C -0.082 174.739 174.900 -0.132 0.000 0.983 60 G CA -0.003 45.039 45.100 -0.097 0.000 0.676 60 G HN 0.545 nan 8.290 nan 0.000 0.528 61 V N 0.091 119.960 119.914 -0.075 0.000 2.472 61 V HA 0.609 4.738 4.120 0.015 0.000 0.290 61 V C 0.478 176.483 176.094 -0.148 0.000 1.037 61 V CA -0.968 61.312 62.300 -0.033 0.000 0.908 61 V CB 1.112 33.032 31.823 0.162 0.000 0.985 61 V HN 0.305 nan 8.190 nan 0.000 0.454 62 W N 3.041 124.291 121.300 -0.082 0.000 2.216 62 W HA 0.529 5.208 4.660 0.030 0.000 0.326 62 W C 0.721 177.194 176.519 -0.075 0.000 1.319 62 W CA 0.559 57.861 57.345 -0.073 0.000 1.213 62 W CB 0.856 30.263 29.460 -0.089 0.000 1.171 62 W HN 0.615 nan 8.180 nan 0.000 0.557 63 T N 1.924 116.552 114.554 0.123 0.000 2.739 63 T HA 0.249 4.608 4.350 0.015 0.000 0.303 63 T C -0.386 174.197 174.700 -0.195 0.000 1.389 63 T CA -0.963 61.070 62.100 -0.113 0.000 1.001 63 T CB 0.430 69.240 68.868 -0.097 0.000 1.436 63 T HN 0.412 nan 8.240 nan 0.000 0.500 64 N N 0.662 119.122 118.700 -0.400 0.000 2.322 64 N HA 0.280 5.029 4.740 0.015 0.000 0.270 64 N C 1.277 176.544 175.510 -0.406 0.000 1.286 64 N CA 0.233 52.863 53.050 -0.700 0.000 0.948 64 N CB -0.058 37.575 38.487 -1.424 0.000 1.164 64 N HN 0.423 nan 8.380 nan 0.000 0.551 65 S N -1.286 114.160 115.700 -0.423 0.000 2.355 65 S HA 0.029 4.508 4.470 0.015 0.000 0.222 65 S C 0.549 175.072 174.600 -0.129 0.000 1.031 65 S CA 0.675 58.725 58.200 -0.249 0.000 0.993 65 S CB -0.183 62.878 63.200 -0.233 0.000 0.859 65 S HN 0.432 nan 8.310 nan 0.000 0.453 66 V N 0.381 120.263 119.914 -0.054 0.000 2.888 66 V HA 0.516 4.645 4.120 0.015 0.000 0.309 66 V C -0.777 175.337 176.094 0.033 0.000 1.114 66 V CA -1.085 61.239 62.300 0.039 0.000 0.940 66 V CB 1.591 33.516 31.823 0.169 0.000 1.021 66 V HN 0.418 nan 8.190 nan 0.000 0.426 67 C N 1.925 121.130 119.300 -0.157 0.000 3.090 67 C HA 1.081 5.550 4.460 0.015 0.000 0.305 67 C C 0.643 175.154 174.990 -0.800 0.000 1.292 67 C CA -0.052 58.631 59.018 -0.558 0.000 1.482 67 C CB 1.413 28.878 27.740 -0.459 0.000 1.897 67 C HN 1.421 nan 8.230 nan 0.000 0.469 68 G N 0.043 108.042 108.800 -1.335 0.000 2.341 68 G HA2 0.577 4.546 3.960 0.015 0.000 0.299 68 G HA3 0.577 4.546 3.960 0.015 0.000 0.299 68 G C -2.321 172.043 174.900 -0.894 0.000 1.274 68 G CA -0.555 43.995 45.100 -0.917 0.000 0.853 68 G HN 0.777 nan 8.290 nan 0.000 0.493 69 H N 0.764 119.773 119.070 -0.101 0.000 2.924 69 H HA 0.511 5.074 4.556 0.012 0.000 0.333 69 H C -2.453 172.963 175.328 0.147 0.000 0.979 69 H CA -1.271 54.805 56.048 0.046 0.000 1.326 69 H CB 2.439 32.234 29.762 0.055 0.000 1.600 69 H HN 0.366 nan 8.280 nan 0.000 0.520 70 P HA -0.006 nan 4.420 nan 0.000 0.269 70 P C -0.349 177.051 177.300 0.167 0.000 1.215 70 P CA -0.382 62.853 63.100 0.226 0.000 0.780 70 P CB 0.951 32.772 31.700 0.202 0.000 0.898 71 Q N 0.698 120.563 119.800 0.109 0.000 2.180 71 Q HA 0.308 4.657 4.340 0.015 0.000 0.241 71 Q C -0.144 176.050 176.000 0.323 0.000 0.970 71 Q CA -1.245 54.645 55.803 0.145 0.000 0.919 71 Q CB 0.334 29.059 28.738 -0.022 0.000 1.222 71 Q HN 0.356 nan 8.270 nan 0.000 0.482 72 L N 1.296 122.878 121.223 0.598 0.000 2.737 72 L HA 0.032 4.381 4.340 0.015 0.000 0.279 72 L C 1.150 178.089 176.870 0.114 0.000 1.200 72 L CA 2.246 57.196 54.840 0.183 0.000 0.952 72 L CB -0.589 41.443 42.059 -0.043 0.000 1.240 72 L HN 0.917 nan 8.230 nan 0.000 0.486 73 G N 2.597 111.440 108.800 0.071 0.000 2.189 73 G HA2 -0.331 3.638 3.960 0.015 0.000 0.267 73 G HA3 -0.331 3.638 3.960 0.015 0.000 0.267 73 G C 0.321 175.250 174.900 0.048 0.000 0.975 73 G CA 0.451 45.581 45.100 0.050 0.000 0.644 73 G HN 0.767 nan 8.290 nan 0.000 0.537 74 E N 1.233 121.471 120.200 0.063 0.000 2.174 74 E HA 0.546 4.905 4.350 0.015 0.000 0.282 74 E C 1.020 177.639 176.600 0.031 0.000 0.992 74 E CA 0.020 56.443 56.400 0.038 0.000 0.803 74 E CB 0.698 30.423 29.700 0.041 0.000 1.090 74 E HN 0.457 nan 8.360 nan 0.000 0.396 75 S N 3.073 118.775 115.700 0.002 0.000 2.576 75 S HA 0.009 4.488 4.470 0.015 0.000 0.272 75 S C 0.816 175.385 174.600 -0.051 0.000 1.352 75 S CA 0.048 58.244 58.200 -0.008 0.000 1.021 75 S CB 0.748 63.934 63.200 -0.025 0.000 0.887 75 S HN 0.710 nan 8.310 nan 0.000 0.542 76 N N 1.451 120.130 118.700 -0.034 0.000 2.104 76 N HA -0.170 4.579 4.740 0.015 0.000 0.190 76 N C 1.490 176.683 175.510 -0.528 0.000 1.024 76 N CA 1.765 54.739 53.050 -0.126 0.000 0.853 76 N CB -0.276 38.305 38.487 0.157 0.000 1.008 76 N HN 0.765 nan 8.380 nan 0.000 0.424 77 E N 0.738 120.637 120.200 -0.502 0.000 2.150 77 E HA -0.119 4.240 4.350 0.015 0.000 0.193 77 E C 1.055 177.417 176.600 -0.397 0.000 0.985 77 E CA 0.859 56.907 56.400 -0.587 0.000 0.814 77 E CB -0.044 29.443 29.700 -0.355 0.000 0.752 77 E HN 0.333 nan 8.360 nan 0.000 0.466 78 D N 0.470 120.716 120.400 -0.256 0.000 2.183 78 D HA -0.040 4.609 4.640 0.015 0.000 0.203 78 D C 1.873 178.052 176.300 -0.201 0.000 0.969 78 D CA 1.317 55.211 54.000 -0.177 0.000 0.842 78 D CB -0.200 40.542 40.800 -0.096 0.000 0.957 78 D HN 0.228 nan 8.370 nan 0.000 0.484 79 A N 0.783 123.449 122.820 -0.257 0.000 1.873 79 A HA -0.129 4.200 4.320 0.015 0.000 0.215 79 A C 2.527 179.805 177.584 -0.510 0.000 1.186 79 A CA 1.251 53.150 52.037 -0.229 0.000 0.616 79 A CB -0.800 18.151 19.000 -0.082 0.000 0.823 79 A HN 0.117 nan 8.150 nan 0.000 0.442 80 V N 0.541 119.843 119.914 -1.019 0.000 2.231 80 V HA -0.365 3.764 4.120 0.015 0.000 0.250 80 V C 2.426 178.325 176.094 -0.325 0.000 1.058 80 V CA 2.379 64.128 62.300 -0.918 0.000 1.022 80 V CB -0.976 30.332 31.823 -0.859 0.000 0.640 80 V HN 0.592 nan 8.190 nan 0.000 0.445 81 I N -0.303 120.111 120.570 -0.260 0.000 2.145 81 I HA -0.346 3.833 4.170 0.015 0.000 0.244 81 I C 2.804 178.888 176.117 -0.056 0.000 1.075 81 I CA 2.394 63.621 61.300 -0.121 0.000 1.332 81 I CB -0.496 37.442 38.000 -0.105 0.000 1.033 81 I HN 0.281 nan 8.210 nan 0.000 0.410 82 R N 0.830 121.295 120.500 -0.058 0.000 2.066 82 R HA -0.138 4.211 4.340 0.015 0.000 0.232 82 R C 2.511 178.860 176.300 0.081 0.000 1.131 82 R CA 1.257 57.362 56.100 0.007 0.000 0.955 82 R CB -0.127 30.169 30.300 -0.007 0.000 0.851 82 R HN 0.239 nan 8.270 nan 0.000 0.432 83 R N 0.098 120.663 120.500 0.109 0.000 2.092 83 R HA -0.092 4.257 4.340 0.015 0.000 0.231 83 R C 2.369 178.774 176.300 0.174 0.000 1.119 83 R CA 1.431 57.660 56.100 0.215 0.000 0.970 83 R CB -0.575 29.948 30.300 0.373 0.000 0.864 83 R HN 0.382 nan 8.270 nan 0.000 0.440 84 C N -0.032 119.328 119.300 0.100 0.000 2.432 84 C HA -0.075 4.394 4.460 0.015 0.000 0.277 84 C C 2.717 177.735 174.990 0.047 0.000 1.249 84 C CA 0.615 59.668 59.018 0.058 0.000 1.725 84 C CB -0.870 26.890 27.740 0.033 0.000 2.028 84 C HN 0.471 nan 8.230 nan 0.000 0.477 85 R N -0.583 119.952 120.500 0.058 0.000 2.080 85 R HA -0.172 4.177 4.340 0.015 0.000 0.236 85 R C 2.243 178.586 176.300 0.072 0.000 1.137 85 R CA 2.123 58.256 56.100 0.055 0.000 0.943 85 R CB -0.656 29.679 30.300 0.059 0.000 0.846 85 R HN 0.700 nan 8.270 nan 0.000 0.431 86 Y N 1.239 121.541 120.300 0.003 0.000 2.114 86 Y HA -0.218 4.338 4.550 0.010 0.000 0.284 86 Y C 2.239 178.135 175.900 -0.005 0.000 1.143 86 Y CA 1.909 60.011 58.100 0.002 0.000 1.135 86 Y CB -0.097 38.370 38.460 0.011 0.000 0.980 86 Y HN 0.067 nan 8.280 nan 0.000 0.499 87 E N -0.584 119.591 120.200 -0.041 0.000 2.112 87 E HA -0.042 4.317 4.350 0.015 0.000 0.190 87 E C 1.557 178.062 176.600 -0.159 0.000 0.979 87 E CA 1.210 57.522 56.400 -0.147 0.000 0.814 87 E CB -0.005 29.725 29.700 0.051 0.000 0.762 87 E HN 0.566 nan 8.360 nan 0.000 0.460 88 L N -1.863 119.302 121.223 -0.098 0.000 2.878 88 L HA 0.373 4.722 4.340 0.015 0.000 0.253 88 L C 1.235 178.050 176.870 -0.091 0.000 1.135 88 L CA 0.278 55.049 54.840 -0.116 0.000 0.943 88 L CB 1.125 43.120 42.059 -0.107 0.000 1.307 88 L HN 0.309 nan 8.230 nan 0.000 0.545 89 G N 1.115 109.878 108.800 -0.062 0.000 2.148 89 G HA2 -0.256 3.713 3.960 0.015 0.000 0.254 89 G HA3 -0.256 3.713 3.960 0.015 0.000 0.254 89 G C -0.040 174.854 174.900 -0.009 0.000 0.981 89 G CA 0.386 45.462 45.100 -0.040 0.000 0.670 89 G HN 0.154 nan 8.290 nan 0.000 0.528 90 V N 0.437 120.352 119.914 0.002 0.000 2.715 90 V HA 0.710 4.839 4.120 0.015 0.000 0.310 90 V C -0.266 175.848 176.094 0.034 0.000 1.054 90 V CA -1.013 61.303 62.300 0.026 0.000 0.928 90 V CB 1.828 33.676 31.823 0.041 0.000 1.007 90 V HN 0.266 nan 8.190 nan 0.000 0.437 91 E N 5.120 125.345 120.200 0.042 0.000 2.283 91 E HA 0.568 4.927 4.350 0.015 0.000 0.271 91 E C -0.578 176.059 176.600 0.061 0.000 1.031 91 E CA -0.242 56.183 56.400 0.042 0.000 0.868 91 E CB 2.188 31.909 29.700 0.036 0.000 1.094 91 E HN 0.722 nan 8.360 nan 0.000 0.401 92 I N -2.875 117.729 120.570 0.057 0.000 2.894 92 I HA 0.446 4.625 4.170 0.015 0.000 0.302 92 I C 0.308 176.471 176.117 0.077 0.000 1.188 92 I CA -1.094 60.255 61.300 0.081 0.000 1.014 92 I CB 2.063 40.108 38.000 0.074 0.000 1.242 92 I HN 0.387 nan 8.210 nan 0.000 0.430 93 T N 0.778 115.398 114.554 0.111 0.000 2.748 93 T HA 0.388 4.747 4.350 0.015 0.000 0.304 93 T C -2.466 172.293 174.700 0.099 0.000 1.041 93 T CA -0.952 61.214 62.100 0.110 0.000 1.033 93 T CB -0.074 68.888 68.868 0.156 0.000 0.995 93 T HN 0.539 nan 8.240 nan 0.000 0.536 94 P HA 0.305 nan 4.420 nan 0.000 0.271 94 P C -2.466 174.897 177.300 0.106 0.000 1.220 94 P CA -1.240 61.898 63.100 0.064 0.000 0.768 94 P CB -0.553 31.183 31.700 0.059 0.000 0.848 95 P HA 0.033 nan 4.420 nan 0.000 0.263 95 P C -0.164 177.282 177.300 0.243 0.000 1.195 95 P CA 0.323 63.488 63.100 0.108 0.000 0.762 95 P CB 0.371 31.995 31.700 -0.126 0.000 0.799 96 E N 2.377 122.752 120.200 0.293 0.000 2.266 96 E HA 0.219 4.578 4.350 0.015 0.000 0.277 96 E C -0.545 176.232 176.600 0.294 0.000 1.018 96 E CA -0.631 55.940 56.400 0.284 0.000 0.840 96 E CB 0.688 30.585 29.700 0.329 0.000 1.082 96 E HN 0.202 nan 8.360 nan 0.000 0.395 97 S N 4.517 120.340 115.700 0.204 0.000 2.422 97 S HA 0.144 4.623 4.470 0.015 0.000 0.283 97 S C 0.914 175.484 174.600 -0.050 0.000 1.163 97 S CA -0.474 57.715 58.200 -0.017 0.000 1.054 97 S CB -0.088 63.119 63.200 0.010 0.000 0.967 97 S HN 0.567 nan 8.310 nan 0.000 0.499 98 I N 2.893 123.391 120.570 -0.120 0.000 4.187 98 I HA 0.442 4.621 4.170 0.015 0.000 0.326 98 I C -0.572 175.535 176.117 -0.016 0.000 1.302 98 I CA -0.126 61.130 61.300 -0.073 0.000 1.196 98 I CB 0.506 38.438 38.000 -0.114 0.000 1.095 98 I HN 0.594 nan 8.210 nan 0.000 0.411 99 Y N 4.127 124.308 120.300 -0.198 0.000 2.532 99 Y HA 0.458 5.018 4.550 0.016 0.000 0.318 99 Y C -2.597 173.255 175.900 -0.081 0.000 1.138 99 Y CA -3.042 54.986 58.100 -0.119 0.000 1.306 99 Y CB 0.482 38.865 38.460 -0.128 0.000 1.106 99 Y HN -0.029 nan 8.280 nan 0.000 0.588 100 P HA -0.057 nan 4.420 nan 0.000 0.222 100 P C 0.651 177.970 177.300 0.033 0.000 1.153 100 P CA 1.356 64.455 63.100 -0.001 0.000 0.798 100 P CB 0.396 32.102 31.700 0.010 0.000 0.796 101 D N -1.286 119.184 120.400 0.115 0.000 2.339 101 D HA -0.052 4.597 4.640 0.015 0.000 0.217 101 D C 0.420 176.706 176.300 -0.024 0.000 1.050 101 D CA -0.683 53.365 54.000 0.080 0.000 0.856 101 D CB -1.006 39.882 40.800 0.147 0.000 0.922 101 D HN 0.076 nan 8.370 nan 0.000 0.518 102 F N 2.597 122.275 119.950 -0.454 0.000 2.578 102 F HA 0.223 4.758 4.527 0.013 0.000 0.376 102 F C 0.476 176.153 175.800 -0.204 0.000 1.085 102 F CA -0.126 57.484 58.000 -0.649 0.000 1.260 102 F CB 0.474 38.799 39.000 -1.126 0.000 1.095 102 F HN -0.202 nan 8.300 nan 0.000 0.573 103 R N 6.866 126.844 120.500 -0.870 0.000 2.584 103 R HA 0.339 4.688 4.340 0.015 0.000 0.276 103 R C -2.062 173.856 176.300 -0.637 0.000 1.046 103 R CA -0.554 55.173 56.100 -0.621 0.000 0.906 103 R CB 1.657 31.781 30.300 -0.293 0.000 1.215 103 R HN 0.865 nan 8.270 nan 0.000 0.449 104 Y N 0.118 120.036 120.300 -0.637 0.000 2.670 104 Y HA 0.661 5.219 4.550 0.012 0.000 0.334 104 Y C -1.592 174.208 175.900 -0.166 0.000 1.185 104 Y CA -1.176 56.700 58.100 -0.373 0.000 1.053 104 Y CB 1.648 39.918 38.460 -0.316 0.000 1.298 104 Y HN 0.547 nan 8.280 nan 0.000 0.459 105 R N 2.106 122.554 120.500 -0.087 0.000 2.621 105 R HA 0.882 5.231 4.340 0.015 0.000 0.284 105 R C -2.014 174.422 176.300 0.226 0.000 0.998 105 R CA -0.763 55.285 56.100 -0.085 0.000 0.895 105 R CB 2.078 32.347 30.300 -0.052 0.000 1.195 105 R HN 1.231 nan 8.270 nan 0.000 0.450 106 A N 2.093 125.118 122.820 0.340 0.000 2.589 106 A HA 0.578 4.907 4.320 0.015 0.000 0.296 106 A C -1.331 176.648 177.584 0.658 0.000 1.062 106 A CA -0.607 51.753 52.037 0.538 0.000 0.686 106 A CB 2.148 21.562 19.000 0.690 0.000 1.282 106 A HN 0.564 nan 8.150 nan 0.000 0.404 107 T N 1.878 116.738 114.554 0.511 0.000 2.856 107 T HA 0.577 4.936 4.350 0.015 0.000 0.283 107 T C -0.430 174.293 174.700 0.038 0.000 1.008 107 T CA -0.405 61.833 62.100 0.229 0.000 0.997 107 T CB 1.392 70.321 68.868 0.102 0.000 0.992 107 T HN 0.851 nan 8.240 nan 0.000 0.454 108 D N 1.910 121.897 120.400 -0.688 0.000 2.451 108 D HA 0.265 4.914 4.640 0.015 0.000 0.259 108 D C -1.675 174.377 176.300 -0.414 0.000 1.201 108 D CA -2.026 51.357 54.000 -1.029 0.000 1.028 108 D CB -0.020 39.558 40.800 -2.037 0.000 1.095 108 D HN 0.090 nan 8.370 nan 0.000 0.539 109 P HA -0.164 nan 4.420 nan 0.000 0.217 109 P C 0.894 178.111 177.300 -0.138 0.000 1.158 109 P CA 2.259 65.263 63.100 -0.161 0.000 0.887 109 P CB -0.069 31.553 31.700 -0.130 0.000 0.792 110 S N -2.574 113.025 115.700 -0.167 0.000 2.671 110 S HA 0.394 4.873 4.470 0.015 0.000 0.220 110 S C 1.437 175.969 174.600 -0.112 0.000 0.951 110 S CA 0.239 58.368 58.200 -0.118 0.000 0.932 110 S CB -0.568 62.571 63.200 -0.101 0.000 0.777 110 S HN 0.362 nan 8.310 nan 0.000 0.508 111 G N 1.272 109.991 108.800 -0.135 0.000 2.141 111 G HA2 -0.236 3.733 3.960 0.015 0.000 0.242 111 G HA3 -0.236 3.733 3.960 0.015 0.000 0.242 111 G C -0.057 174.785 174.900 -0.096 0.000 0.982 111 G CA -0.236 44.809 45.100 -0.092 0.000 0.662 111 G HN 0.558 nan 8.290 nan 0.000 0.527 112 I N 1.240 121.709 120.570 -0.167 0.000 2.471 112 I HA 0.339 4.518 4.170 0.015 0.000 0.286 112 I C 0.798 176.879 176.117 -0.059 0.000 1.079 112 I CA -0.456 60.774 61.300 -0.117 0.000 1.398 112 I CB 1.289 39.212 38.000 -0.129 0.000 1.403 112 I HN -0.079 nan 8.210 nan 0.000 0.530 113 V N 6.481 126.450 119.914 0.093 0.000 2.481 113 V HA 0.289 4.418 4.120 0.015 0.000 0.286 113 V C 0.182 176.504 176.094 0.381 0.000 1.042 113 V CA -0.703 61.730 62.300 0.221 0.000 0.928 113 V CB 1.545 33.444 31.823 0.126 0.000 0.986 113 V HN 0.560 nan 8.190 nan 0.000 0.462 114 E N 3.428 123.938 120.200 0.517 0.000 2.156 114 E HA 0.377 4.736 4.350 0.015 0.000 0.279 114 E C -0.940 175.626 176.600 -0.056 0.000 0.965 114 E CA -0.432 56.159 56.400 0.318 0.000 0.789 114 E CB 1.759 31.608 29.700 0.249 0.000 1.098 114 E HN 0.589 nan 8.360 nan 0.000 0.397 115 N N 2.923 121.518 118.700 -0.175 0.000 2.540 115 N HA 0.204 4.953 4.740 0.015 0.000 0.275 115 N C -1.472 173.676 175.510 -0.604 0.000 1.053 115 N CA -0.145 52.697 53.050 -0.347 0.000 0.876 115 N CB 0.869 39.279 38.487 -0.128 0.000 1.284 115 N HN 0.333 nan 8.380 nan 0.000 0.518 116 E N 1.054 120.803 120.200 -0.750 0.000 2.343 116 E HA 0.335 4.694 4.350 0.015 0.000 0.278 116 E C -1.156 175.181 176.600 -0.438 0.000 0.910 116 E CA -0.880 55.122 56.400 -0.663 0.000 0.757 116 E CB 2.531 31.863 29.700 -0.613 0.000 1.218 116 E HN 0.119 nan 8.360 nan 0.000 0.435 117 V N 1.996 121.746 119.914 -0.273 0.000 2.348 117 V HA 0.163 4.292 4.120 0.015 0.000 0.270 117 V C -0.490 175.560 176.094 -0.072 0.000 1.037 117 V CA -0.330 61.873 62.300 -0.162 0.000 0.872 117 V CB 0.964 32.731 31.823 -0.093 0.000 1.002 117 V HN 0.827 nan 8.190 nan 0.000 0.464 118 C N 9.079 128.366 119.300 -0.022 0.000 3.335 118 C HA 0.469 4.938 4.460 0.015 0.000 0.217 118 C C -2.333 172.788 174.990 0.218 0.000 1.330 118 C CA -2.032 57.071 59.018 0.142 0.000 1.470 118 C CB 0.045 27.961 27.740 0.293 0.000 1.806 118 C HN 0.688 nan 8.230 nan 0.000 0.468 119 P HA 0.176 nan 4.420 nan 0.000 0.268 119 P C -0.585 176.670 177.300 -0.075 0.000 1.208 119 P CA 0.548 63.638 63.100 -0.017 0.000 0.777 119 P CB 0.747 32.420 31.700 -0.045 0.000 0.875 120 V N 2.852 122.576 119.914 -0.316 0.000 2.555 120 V HA 0.485 4.614 4.120 0.015 0.000 0.302 120 V C -0.141 175.679 176.094 -0.457 0.000 1.038 120 V CA -0.304 61.903 62.300 -0.154 0.000 0.887 120 V CB 0.971 32.777 31.823 -0.029 0.000 0.991 120 V HN 0.349 nan 8.190 nan 0.000 0.434 121 F N 1.735 121.780 119.950 0.159 0.000 2.577 121 F HA 0.873 5.408 4.527 0.014 0.000 0.318 121 F C 0.321 176.157 175.800 0.060 0.000 1.065 121 F CA -0.710 57.342 58.000 0.086 0.000 0.929 121 F CB 2.164 41.201 39.000 0.063 0.000 1.237 121 F HN 0.596 nan 8.300 nan 0.000 0.468 122 A N 1.201 124.070 122.820 0.081 0.000 2.386 122 A HA 0.984 5.313 4.320 0.015 0.000 0.311 122 A C -1.238 176.208 177.584 -0.230 0.000 1.068 122 A CA -0.343 51.576 52.037 -0.196 0.000 0.743 122 A CB 1.375 19.901 19.000 -0.790 0.000 1.258 122 A HN 1.150 nan 8.150 nan 0.000 0.429 123 A N 1.586 124.362 122.820 -0.072 0.000 2.583 123 A HA 0.885 5.214 4.320 0.015 0.000 0.289 123 A C -0.875 176.918 177.584 0.348 0.000 1.151 123 A CA -0.799 51.337 52.037 0.164 0.000 0.695 123 A CB 1.124 20.219 19.000 0.158 0.000 1.290 123 A HN 0.705 nan 8.150 nan 0.000 0.419 124 R N 0.740 121.483 120.500 0.406 0.000 2.474 124 R HA 0.539 4.888 4.340 0.015 0.000 0.295 124 R C -0.156 176.297 176.300 0.256 0.000 0.980 124 R CA -0.068 56.260 56.100 0.380 0.000 0.934 124 R CB 1.523 32.010 30.300 0.311 0.000 1.101 124 R HN 0.961 nan 8.270 nan 0.000 0.469 125 T N -1.781 112.924 114.554 0.252 0.000 2.910 125 T HA 0.191 4.550 4.350 0.015 0.000 0.293 125 T C 1.002 175.779 174.700 0.128 0.000 1.015 125 T CA -0.323 61.892 62.100 0.193 0.000 1.094 125 T CB 1.088 70.114 68.868 0.262 0.000 0.968 125 T HN 0.700 nan 8.240 nan 0.000 0.521 126 T N -2.084 112.527 114.554 0.095 0.000 3.144 126 T HA 0.401 4.760 4.350 0.015 0.000 0.290 126 T C 0.391 175.121 174.700 0.049 0.000 0.966 126 T CA 0.025 62.163 62.100 0.064 0.000 0.907 126 T CB -0.333 68.569 68.868 0.057 0.000 1.152 126 T HN 0.982 nan 8.240 nan 0.000 0.532 127 S N 0.391 116.126 115.700 0.058 0.000 2.685 127 S HA 0.863 5.342 4.470 0.015 0.000 0.282 127 S C -0.286 174.351 174.600 0.062 0.000 1.159 127 S CA -0.763 57.465 58.200 0.046 0.000 0.833 127 S CB 1.148 64.371 63.200 0.038 0.000 1.151 127 S HN 0.664 nan 8.310 nan 0.000 0.485 128 A N 0.825 123.676 122.820 0.051 0.000 2.445 128 A HA 0.547 4.876 4.320 0.015 0.000 0.242 128 A C 0.214 177.833 177.584 0.058 0.000 1.075 128 A CA -0.563 51.514 52.037 0.067 0.000 0.777 128 A CB -0.467 18.564 19.000 0.050 0.000 1.013 128 A HN 0.788 nan 8.150 nan 0.000 0.493 129 L N 1.262 122.525 121.223 0.067 0.000 2.455 129 L HA 0.183 4.532 4.340 0.015 0.000 0.272 129 L C 0.763 177.607 176.870 -0.045 0.000 1.174 129 L CA 0.358 55.184 54.840 -0.023 0.000 0.869 129 L CB 0.374 42.354 42.059 -0.132 0.000 1.130 129 L HN 0.868 nan 8.230 nan 0.000 0.474 130 Q N 4.286 124.047 119.800 -0.065 0.000 2.932 130 Q HA 0.285 4.634 4.340 0.015 0.000 0.248 130 Q C -0.791 175.150 176.000 -0.099 0.000 0.982 130 Q CA -0.669 55.099 55.803 -0.058 0.000 0.730 130 Q CB 0.780 29.497 28.738 -0.034 0.000 1.249 130 Q HN 0.479 nan 8.270 nan 0.000 0.476 131 I N 2.651 123.147 120.570 -0.124 0.000 2.668 131 I HA -0.035 4.144 4.170 0.015 0.000 0.285 131 I C 0.575 176.616 176.117 -0.127 0.000 1.168 131 I CA 0.265 61.476 61.300 -0.148 0.000 1.424 131 I CB -0.046 37.868 38.000 -0.143 0.000 1.377 131 I HN 0.600 nan 8.210 nan 0.000 0.560 132 N N 6.649 125.246 118.700 -0.172 0.000 2.399 132 N HA 0.014 4.763 4.740 0.015 0.000 0.259 132 N C 0.637 176.064 175.510 -0.139 0.000 1.160 132 N CA -0.089 52.839 53.050 -0.202 0.000 0.946 132 N CB 0.580 38.836 38.487 -0.384 0.000 1.156 132 N HN 0.344 nan 8.380 nan 0.000 0.489 133 D N 2.207 122.551 120.400 -0.094 0.000 2.269 133 D HA -0.123 4.526 4.640 0.015 0.000 0.208 133 D C 0.462 176.731 176.300 -0.052 0.000 0.963 133 D CA 0.643 54.608 54.000 -0.060 0.000 0.864 133 D CB 0.323 41.100 40.800 -0.037 0.000 0.936 133 D HN 0.576 nan 8.370 nan 0.000 0.505 134 D N 1.081 121.447 120.400 -0.057 0.000 2.149 134 D HA -0.129 4.520 4.640 0.015 0.000 0.198 134 D C 1.855 178.148 176.300 -0.013 0.000 0.990 134 D CA 0.996 54.980 54.000 -0.026 0.000 0.839 134 D CB 0.166 40.959 40.800 -0.012 0.000 0.948 134 D HN 0.292 nan 8.370 nan 0.000 0.460 135 E N -0.321 119.854 120.200 -0.042 0.000 2.244 135 E HA 0.100 4.459 4.350 0.015 0.000 0.196 135 E C 0.313 176.887 176.600 -0.044 0.000 0.939 135 E CA 0.203 56.592 56.400 -0.017 0.000 0.884 135 E CB 1.081 30.770 29.700 -0.018 0.000 0.850 135 E HN 0.028 nan 8.360 nan 0.000 0.481 136 V N 3.368 123.238 119.914 -0.073 0.000 2.483 136 V HA 0.175 4.304 4.120 0.015 0.000 0.297 136 V C 0.887 176.929 176.094 -0.086 0.000 1.027 136 V CA -0.247 61.998 62.300 -0.092 0.000 0.855 136 V CB 1.540 33.305 31.823 -0.097 0.000 0.995 136 V HN 0.185 nan 8.190 nan 0.000 0.424 137 M N 0.857 120.381 119.600 -0.126 0.000 2.510 137 M HA 0.463 4.952 4.480 0.015 0.000 0.256 137 M C -0.020 176.208 176.300 -0.120 0.000 1.132 137 M CA 1.039 56.270 55.300 -0.114 0.000 1.105 137 M CB 0.524 33.045 32.600 -0.132 0.000 1.375 137 M HN 0.551 nan 8.290 nan 0.000 0.477 138 D N -0.089 120.206 120.400 -0.175 0.000 2.653 138 D HA 0.423 5.072 4.640 0.015 0.000 0.258 138 D C -1.930 174.329 176.300 -0.068 0.000 1.252 138 D CA -0.295 53.618 54.000 -0.145 0.000 0.777 138 D CB 1.678 42.326 40.800 -0.253 0.000 1.339 138 D HN 0.298 nan 8.370 nan 0.000 0.422 139 Y N -0.503 119.795 120.300 -0.004 0.000 2.656 139 Y HA 0.741 5.298 4.550 0.012 0.000 0.334 139 Y C -1.750 174.244 175.900 0.157 0.000 1.179 139 Y CA -0.887 57.245 58.100 0.054 0.000 1.050 139 Y CB 1.298 39.662 38.460 -0.160 0.000 1.308 139 Y HN 0.219 nan 8.280 nan 0.000 0.456 140 Q N 1.078 120.943 119.800 0.108 0.000 2.309 140 Q HA 0.407 4.756 4.340 0.015 0.000 0.273 140 Q C -2.447 173.549 176.000 -0.007 0.000 1.040 140 Q CA -0.681 55.103 55.803 -0.031 0.000 0.834 140 Q CB 1.713 30.415 28.738 -0.061 0.000 1.345 140 Q HN 0.771 nan 8.270 nan 0.000 0.414 141 W N 3.346 124.727 121.300 0.135 0.000 2.331 141 W HA 0.586 5.258 4.660 0.020 0.000 0.306 141 W C -0.415 176.129 176.519 0.041 0.000 1.162 141 W CA -0.322 57.082 57.345 0.099 0.000 1.232 141 W CB 0.961 30.492 29.460 0.119 0.000 1.235 141 W HN 0.487 nan 8.180 nan 0.000 0.479 142 C N 2.329 121.800 119.300 0.284 0.000 2.848 142 C HA 0.393 4.862 4.460 0.015 0.000 0.317 142 C C -0.234 174.852 174.990 0.161 0.000 1.260 142 C CA -0.975 58.132 59.018 0.148 0.000 1.656 142 C CB 1.739 29.512 27.740 0.055 0.000 2.174 142 C HN 0.460 nan 8.230 nan 0.000 0.479 143 D N 1.201 121.668 120.400 0.111 0.000 2.256 143 D HA 0.202 4.851 4.640 0.015 0.000 0.250 143 D C 0.726 177.085 176.300 0.098 0.000 1.093 143 D CA -0.293 53.774 54.000 0.113 0.000 0.882 143 D CB 1.222 42.068 40.800 0.077 0.000 1.185 143 D HN 0.464 nan 8.370 nan 0.000 0.437 144 L N 2.999 124.307 121.223 0.142 0.000 2.141 144 L HA -0.083 4.266 4.340 0.015 0.000 0.209 144 L C 1.926 178.800 176.870 0.005 0.000 1.094 144 L CA 1.718 56.641 54.840 0.138 0.000 0.763 144 L CB -0.388 41.820 42.059 0.249 0.000 0.908 144 L HN 0.478 nan 8.230 nan 0.000 0.437 145 A N -0.827 121.968 122.820 -0.041 0.000 1.929 145 A HA -0.163 4.166 4.320 0.015 0.000 0.216 145 A C 1.947 179.370 177.584 -0.267 0.000 1.176 145 A CA 1.521 53.438 52.037 -0.200 0.000 0.628 145 A CB -0.715 18.197 19.000 -0.148 0.000 0.816 145 A HN 0.507 nan 8.150 nan 0.000 0.444 146 D N 0.115 120.483 120.400 -0.053 0.000 2.106 146 D HA -0.152 4.497 4.640 0.015 0.000 0.191 146 D C 2.075 178.352 176.300 -0.038 0.000 0.997 146 D CA 1.739 55.752 54.000 0.023 0.000 0.834 146 D CB -0.642 40.176 40.800 0.028 0.000 0.956 146 D HN 0.206 nan 8.370 nan 0.000 0.448 147 V N 1.163 121.029 119.914 -0.080 0.000 2.332 147 V HA -0.231 3.898 4.120 0.015 0.000 0.248 147 V C 2.644 178.591 176.094 -0.245 0.000 1.055 147 V CA 1.236 63.434 62.300 -0.169 0.000 1.038 147 V CB -0.479 31.270 31.823 -0.122 0.000 0.651 147 V HN 0.205 nan 8.190 nan 0.000 0.450 148 L N -1.076 120.035 121.223 -0.187 0.000 2.109 148 L HA -0.150 4.199 4.340 0.015 0.000 0.207 148 L C 2.458 179.241 176.870 -0.144 0.000 1.086 148 L CA 1.701 56.423 54.840 -0.197 0.000 0.760 148 L CB -0.813 41.116 42.059 -0.217 0.000 0.910 148 L HN 0.423 nan 8.230 nan 0.000 0.437 149 H N -0.597 118.423 119.070 -0.084 0.000 2.353 149 H HA -0.104 4.461 4.556 0.015 0.000 0.300 149 H C 2.327 177.609 175.328 -0.076 0.000 1.090 149 H CA 0.707 56.716 56.048 -0.065 0.000 1.327 149 H CB -0.088 29.649 29.762 -0.042 0.000 1.383 149 H HN 0.370 nan 8.280 nan 0.000 0.508 150 G N 0.887 109.704 108.800 0.028 0.000 2.421 150 G HA2 -0.232 3.737 3.960 0.015 0.000 0.216 150 G HA3 -0.232 3.737 3.960 0.015 0.000 0.216 150 G C 1.662 176.544 174.900 -0.029 0.000 1.171 150 G CA 0.976 46.090 45.100 0.022 0.000 0.775 150 G HN 0.283 nan 8.290 nan 0.000 0.543 151 I N 1.014 121.384 120.570 -0.332 0.000 2.163 151 I HA -0.169 4.010 4.170 0.015 0.000 0.243 151 I C 2.251 178.302 176.117 -0.111 0.000 1.085 151 I CA 1.377 62.472 61.300 -0.340 0.000 1.347 151 I CB -0.228 37.517 38.000 -0.426 0.000 1.044 151 I HN 0.066 nan 8.210 nan 0.000 0.408 152 D N 0.731 121.091 120.400 -0.066 0.000 2.178 152 D HA -0.104 4.545 4.640 0.015 0.000 0.202 152 D C 2.094 178.396 176.300 0.003 0.000 0.974 152 D CA 1.442 55.436 54.000 -0.010 0.000 0.841 152 D CB -0.005 40.813 40.800 0.031 0.000 0.953 152 D HN 0.385 nan 8.370 nan 0.000 0.478 153 A N -0.162 122.655 122.820 -0.006 0.000 1.901 153 A HA 0.054 4.383 4.320 0.015 0.000 0.210 153 A C 1.458 179.010 177.584 -0.054 0.000 1.208 153 A CA 1.325 53.359 52.037 -0.005 0.000 0.644 153 A CB 0.033 19.030 19.000 -0.005 0.000 0.863 153 A HN 0.246 nan 8.150 nan 0.000 0.454 154 T N -3.412 111.034 114.554 -0.181 0.000 3.585 154 T HA 0.375 4.734 4.350 0.015 0.000 0.252 154 T C -1.941 172.369 174.700 -0.651 0.000 1.382 154 T CA -1.003 60.700 62.100 -0.661 0.000 1.584 154 T CB 1.152 69.457 68.868 -0.938 0.000 0.892 154 T HN 0.144 nan 8.240 nan 0.000 0.671 155 P HA -0.132 nan 4.420 nan 0.000 0.216 155 P C 1.799 179.089 177.300 -0.018 0.000 1.150 155 P CA 1.181 64.267 63.100 -0.023 0.000 0.843 155 P CB -0.281 31.446 31.700 0.046 0.000 0.787 156 W N 0.218 121.578 121.300 0.101 0.000 2.424 156 W HA 0.111 4.778 4.660 0.011 0.000 0.264 156 W C 1.412 177.908 176.519 -0.038 0.000 1.229 156 W CA 0.554 57.926 57.345 0.045 0.000 1.208 156 W CB -1.801 27.678 29.460 0.033 0.000 1.127 156 W HN -0.061 nan 8.180 nan 0.000 0.588 157 A N -0.027 122.532 122.820 -0.435 0.000 2.238 157 A HA 0.251 4.580 4.320 0.015 0.000 0.208 157 A C -0.036 177.021 177.584 -0.879 0.000 1.177 157 A CA 0.313 51.967 52.037 -0.639 0.000 0.804 157 A CB -0.674 17.652 19.000 -1.123 0.000 0.823 157 A HN 0.162 nan 8.150 nan 0.000 0.482 158 F N -0.989 118.903 119.950 -0.096 0.000 2.593 158 F HA 0.454 4.992 4.527 0.017 0.000 0.320 158 F C 0.890 176.535 175.800 -0.259 0.000 1.060 158 F CA -0.807 57.106 58.000 -0.146 0.000 0.940 158 F CB 1.245 40.120 39.000 -0.208 0.000 1.268 158 F HN -0.004 nan 8.300 nan 0.000 0.475 159 S N 1.688 117.194 115.700 -0.324 0.000 2.563 159 S HA 0.125 4.604 4.470 0.015 0.000 0.284 159 S C -1.881 172.169 174.600 -0.918 0.000 1.331 159 S CA -0.774 56.826 58.200 -0.999 0.000 1.047 159 S CB 0.790 62.837 63.200 -1.921 0.000 0.859 159 S HN 0.485 nan 8.310 nan 0.000 0.514 160 P HA 0.026 nan 4.420 nan 0.000 0.225 160 P C 1.237 178.358 177.300 -0.298 0.000 1.156 160 P CA 0.850 63.770 63.100 -0.301 0.000 0.787 160 P CB -0.245 31.463 31.700 0.012 0.000 0.802 161 W N -0.468 120.585 121.300 -0.412 0.000 2.381 161 W HA 0.065 4.729 4.660 0.007 0.000 0.301 161 W C 2.320 178.640 176.519 -0.332 0.000 1.205 161 W CA 0.551 57.598 57.345 -0.496 0.000 1.285 161 W CB -1.721 27.224 29.460 -0.858 0.000 1.133 161 W HN -0.216 nan 8.180 nan 0.000 0.521 162 M N 1.218 120.455 119.600 -0.606 0.000 2.080 162 M HA -0.220 4.269 4.480 0.015 0.000 0.260 162 M C 1.817 178.041 176.300 -0.126 0.000 1.068 162 M CA 2.365 57.482 55.300 -0.306 0.000 1.109 162 M CB -0.484 31.825 32.600 -0.486 0.000 1.342 162 M HN 0.034 nan 8.290 nan 0.000 0.405 163 V N 0.941 120.745 119.914 -0.184 0.000 2.287 163 V HA -0.333 3.796 4.120 0.015 0.000 0.248 163 V C 2.419 178.493 176.094 -0.033 0.000 1.053 163 V CA 2.286 64.533 62.300 -0.089 0.000 1.027 163 V CB -0.684 31.111 31.823 -0.047 0.000 0.646 163 V HN 0.573 nan 8.190 nan 0.000 0.447 164 M N -0.801 118.791 119.600 -0.013 0.000 2.159 164 M HA -0.240 4.249 4.480 0.015 0.000 0.263 164 M C 2.333 178.616 176.300 -0.029 0.000 1.063 164 M CA 1.844 57.185 55.300 0.070 0.000 1.110 164 M CB -0.387 32.395 32.600 0.303 0.000 1.374 164 M HN 0.378 nan 8.290 nan 0.000 0.411 165 Q N -0.238 119.420 119.800 -0.236 0.000 2.079 165 Q HA -0.075 4.274 4.340 0.015 0.000 0.200 165 Q C 2.199 178.137 176.000 -0.102 0.000 0.974 165 Q CA 1.553 57.227 55.803 -0.215 0.000 0.840 165 Q CB -0.280 28.322 28.738 -0.226 0.000 0.898 165 Q HN 0.583 nan 8.270 nan 0.000 0.430 166 A N 0.913 123.703 122.820 -0.051 0.000 2.014 166 A HA -0.135 4.194 4.320 0.015 0.000 0.218 166 A C 2.243 179.748 177.584 -0.132 0.000 1.163 166 A CA 1.626 53.582 52.037 -0.135 0.000 0.652 166 A CB -0.690 18.334 19.000 0.041 0.000 0.808 166 A HN 0.499 nan 8.150 nan 0.000 0.449 167 T N -2.037 112.471 114.554 -0.076 0.000 3.043 167 T HA -0.023 4.336 4.350 0.015 0.000 0.263 167 T C 0.824 175.473 174.700 -0.085 0.000 1.094 167 T CA 0.335 62.400 62.100 -0.059 0.000 1.127 167 T CB -0.668 68.196 68.868 -0.007 0.000 0.905 167 T HN 0.416 nan 8.240 nan 0.000 0.490 168 N N 1.846 120.471 118.700 -0.126 0.000 2.411 168 N HA -0.032 4.717 4.740 0.015 0.000 0.265 168 N C 1.327 176.677 175.510 -0.266 0.000 1.266 168 N CA -0.157 52.733 53.050 -0.267 0.000 0.889 168 N CB 0.531 38.636 38.487 -0.638 0.000 1.069 168 N HN 0.226 nan 8.380 nan 0.000 0.476 169 R N 3.088 123.463 120.500 -0.210 0.000 2.083 169 R HA -0.167 4.182 4.340 0.015 0.000 0.237 169 R C 0.792 176.978 176.300 -0.190 0.000 1.137 169 R CA 1.607 57.606 56.100 -0.169 0.000 0.951 169 R CB -0.001 30.226 30.300 -0.122 0.000 0.851 169 R HN 0.620 nan 8.270 nan 0.000 0.434 170 E N 0.221 120.286 120.200 -0.225 0.000 2.085 170 E HA -0.128 4.231 4.350 0.015 0.000 0.194 170 E C 1.790 178.250 176.600 -0.234 0.000 0.994 170 E CA 1.624 57.898 56.400 -0.210 0.000 0.801 170 E CB -0.385 29.185 29.700 -0.217 0.000 0.743 170 E HN 0.418 nan 8.360 nan 0.000 0.453 171 A N 0.475 123.100 122.820 -0.326 0.000 1.930 171 A HA -0.159 4.170 4.320 0.015 0.000 0.217 171 A C 2.182 179.583 177.584 -0.305 0.000 1.175 171 A CA 1.622 53.473 52.037 -0.311 0.000 0.627 171 A CB -0.406 18.389 19.000 -0.342 0.000 0.815 171 A HN 0.139 nan 8.150 nan 0.000 0.443 172 R N 0.487 120.820 120.500 -0.279 0.000 2.081 172 R HA -0.207 4.142 4.340 0.015 0.000 0.235 172 R C 2.165 178.357 176.300 -0.181 0.000 1.131 172 R CA 2.018 57.971 56.100 -0.244 0.000 0.960 172 R CB -0.210 29.972 30.300 -0.197 0.000 0.856 172 R HN 0.606 nan 8.270 nan 0.000 0.436 173 K N -0.104 120.206 120.400 -0.150 0.000 2.097 173 K HA -0.138 4.191 4.320 0.015 0.000 0.206 173 K C 1.962 178.505 176.600 -0.095 0.000 1.049 173 K CA 1.556 57.776 56.287 -0.112 0.000 0.933 173 K CB -0.251 32.192 32.500 -0.095 0.000 0.717 173 K HN 0.111 nan 8.250 nan 0.000 0.442 174 R N 0.573 121.015 120.500 -0.095 0.000 2.090 174 R HA 0.124 4.473 4.340 0.015 0.000 0.228 174 R C 2.333 178.633 176.300 -0.001 0.000 1.110 174 R CA 1.206 57.292 56.100 -0.023 0.000 0.973 174 R CB -0.501 29.790 30.300 -0.015 0.000 0.869 174 R HN 0.135 nan 8.270 nan 0.000 0.440 175 L N 0.164 121.305 121.223 -0.136 0.000 2.012 175 L HA -0.217 4.132 4.340 0.015 0.000 0.210 175 L C 2.262 179.040 176.870 -0.153 0.000 1.073 175 L CA 1.377 56.120 54.840 -0.161 0.000 0.748 175 L CB -0.460 41.474 42.059 -0.208 0.000 0.891 175 L HN 0.174 nan 8.230 nan 0.000 0.431 176 S N 0.087 115.724 115.700 -0.103 0.000 2.387 176 S HA -0.240 4.239 4.470 0.015 0.000 0.230 176 S C 2.145 176.678 174.600 -0.111 0.000 1.035 176 S CA 1.308 59.456 58.200 -0.086 0.000 1.014 176 S CB -0.430 62.724 63.200 -0.076 0.000 0.836 176 S HN 0.528 nan 8.310 nan 0.000 0.466 177 A N 0.593 123.348 122.820 -0.107 0.000 1.969 177 A HA 0.079 4.408 4.320 0.015 0.000 0.218 177 A C 1.643 179.067 177.584 -0.267 0.000 1.169 177 A CA 0.920 52.865 52.037 -0.154 0.000 0.635 177 A CB -0.721 18.194 19.000 -0.141 0.000 0.810 177 A HN 0.472 nan 8.150 nan 0.000 0.445 178 F N 0.814 120.503 119.950 -0.434 0.000 2.699 178 F HA -0.044 4.493 4.527 0.016 0.000 0.298 178 F C 2.517 177.976 175.800 -0.569 0.000 1.154 178 F CA 1.420 59.042 58.000 -0.629 0.000 1.457 178 F CB -0.320 37.960 39.000 -1.200 0.000 1.106 178 F HN 0.344 nan 8.300 nan 0.000 0.585 179 T N -2.831 111.586 114.554 -0.227 0.000 3.113 179 T HA 0.007 4.366 4.350 0.015 0.000 0.256 179 T C 0.733 175.433 174.700 0.001 0.000 1.131 179 T CA -0.093 62.005 62.100 -0.004 0.000 1.074 179 T CB -0.407 68.493 68.868 0.052 0.000 0.944 179 T HN 0.204 nan 8.240 nan 0.000 0.516 180 Q N 1.256 121.019 119.800 -0.063 0.000 2.364 180 Q HA 0.375 4.724 4.340 0.015 0.000 0.267 180 Q C -0.304 175.677 176.000 -0.032 0.000 0.999 180 Q CA -0.346 55.424 55.803 -0.055 0.000 0.886 180 Q CB 0.734 29.415 28.738 -0.096 0.000 1.243 180 Q HN 0.475 nan 8.270 nan 0.000 0.415 181 L N 2.544 123.755 121.223 -0.021 0.000 2.513 181 L HA 0.058 4.407 4.340 0.015 0.000 0.272 181 L C 0.565 177.418 176.870 -0.029 0.000 1.187 181 L CA 0.373 55.204 54.840 -0.016 0.000 0.895 181 L CB -0.130 41.918 42.059 -0.017 0.000 1.147 181 L HN 0.404 nan 8.230 nan 0.000 0.483 182 K N 3.877 124.264 120.400 -0.021 0.000 2.299 182 K HA 0.331 4.660 4.320 0.015 0.000 0.268 182 K C -0.708 175.880 176.600 -0.021 0.000 1.075 182 K CA -0.710 55.562 56.287 -0.025 0.000 0.936 182 K CB 0.657 33.151 32.500 -0.009 0.000 1.228 182 K HN 0.326 nan 8.250 nan 0.000 0.454 183 L N 0.000 121.209 121.223 -0.024 0.000 2.949 183 L HA 0.000 4.349 4.340 0.015 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 183 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502