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 2zkn_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASGLVASNLN LKPGESLRVR GEVAPDAKSF VLNLGKDSNN LSLHFNPRFN DATA SEQUENCE AHGDANTIVS NSKDGGAWGT EQREAVFPFQ PGSVAEVSIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKS VAFD 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 0.000 177.647 177.584 0.104 0.000 1.274 1 A CA 0.000 52.114 52.037 0.128 0.000 0.836 1 A CB 0.000 19.079 19.000 0.131 0.000 0.831 2 S N 0.249 116.005 115.700 0.094 0.000 2.554 2 S HA 0.432 4.902 4.470 -0.000 0.000 0.226 2 S C 0.839 175.478 174.600 0.065 0.000 0.980 2 S CA 0.961 59.205 58.200 0.073 0.000 0.939 2 S CB -0.653 62.584 63.200 0.063 0.000 0.832 2 S HN 1.343 nan 8.310 nan 0.000 0.486 3 G N 0.917 109.764 108.800 0.078 0.000 2.535 3 G HA2 0.468 4.428 3.960 -0.000 0.000 0.282 3 G HA3 0.468 4.428 3.960 -0.000 0.000 0.282 3 G C -0.322 174.603 174.900 0.042 0.000 1.350 3 G CA -0.796 44.340 45.100 0.060 0.000 1.039 3 G HN 0.481 nan 8.290 nan 0.000 0.509 4 L N -0.463 120.771 121.223 0.018 0.000 2.456 4 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 4 L C -0.597 176.278 176.870 0.007 0.000 1.189 4 L CA -0.331 54.514 54.840 0.007 0.000 0.846 4 L CB 0.811 42.860 42.059 -0.017 0.000 1.111 4 L HN 0.139 nan 8.230 nan 0.000 0.475 5 V N 4.752 124.673 119.914 0.013 0.000 2.588 5 V HA 0.759 4.879 4.120 -0.000 0.000 0.304 5 V C -0.077 176.023 176.094 0.010 0.000 1.042 5 V CA -0.352 61.946 62.300 -0.005 0.000 0.877 5 V CB 1.365 33.229 31.823 0.069 0.000 0.996 5 V HN 0.937 nan 8.190 nan 0.000 0.425 6 A N 3.602 126.404 122.820 -0.030 0.000 2.365 6 A HA 0.988 5.308 4.320 -0.000 0.000 0.318 6 A C -0.167 177.470 177.584 0.088 0.000 1.091 6 A CA -0.356 51.703 52.037 0.037 0.000 0.763 6 A CB 1.891 20.919 19.000 0.048 0.000 1.248 6 A HN 1.103 nan 8.150 nan 0.000 0.442 7 S N 1.089 116.865 115.700 0.128 0.000 2.632 7 S HA 0.644 5.114 4.470 -0.000 0.000 0.289 7 S C -0.192 174.478 174.600 0.116 0.000 1.115 7 S CA -0.715 57.583 58.200 0.164 0.000 0.889 7 S CB 1.151 64.448 63.200 0.163 0.000 1.116 7 S HN 0.901 nan 8.310 nan 0.000 0.486 8 N N -0.375 118.389 118.700 0.107 0.000 2.735 8 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 8 N C 0.275 175.825 175.510 0.067 0.000 1.083 8 N CA 0.593 53.685 53.050 0.070 0.000 0.703 8 N CB -1.560 36.952 38.487 0.042 0.000 1.005 8 N HN 0.554 nan 8.380 nan 0.000 0.550 9 L N 0.433 121.727 121.223 0.118 0.000 2.083 9 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 9 L C 1.369 178.305 176.870 0.110 0.000 1.083 9 L CA 1.469 56.410 54.840 0.168 0.000 0.752 9 L CB -0.688 41.536 42.059 0.276 0.000 0.899 9 L HN 0.514 nan 8.230 nan 0.000 0.433 10 N N -0.715 118.050 118.700 0.107 0.000 2.727 10 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 10 N C -0.302 175.295 175.510 0.145 0.000 1.048 10 N CA 0.246 53.350 53.050 0.091 0.000 0.714 10 N CB -1.156 37.344 38.487 0.022 0.000 0.959 10 N HN 0.168 nan 8.380 nan 0.000 0.544 11 L N 0.708 122.074 121.223 0.238 0.000 2.433 11 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 11 L C 0.427 177.517 176.870 0.367 0.000 1.128 11 L CA 0.340 55.374 54.840 0.322 0.000 0.875 11 L CB 0.285 42.565 42.059 0.368 0.000 1.171 11 L HN 0.108 nan 8.230 nan 0.000 0.463 12 K N 5.703 126.233 120.400 0.217 0.000 2.090 12 K HA 0.489 4.809 4.320 -0.000 0.000 0.249 12 K C -2.377 174.080 176.600 -0.238 0.000 0.995 12 K CA -1.814 54.539 56.287 0.110 0.000 0.914 12 K CB 0.318 32.840 32.500 0.036 0.000 1.057 12 K HN 0.384 nan 8.250 nan 0.000 0.462 13 P HA -0.074 nan 4.420 nan 0.000 0.262 13 P C 0.495 177.501 177.300 -0.489 0.000 1.182 13 P CA 1.066 63.611 63.100 -0.924 0.000 0.761 13 P CB 0.421 31.836 31.700 -0.476 0.000 0.795 14 G N 1.756 110.267 108.800 -0.482 0.000 2.225 14 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 14 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 14 G C 0.217 175.030 174.900 -0.145 0.000 0.988 14 G CA -0.079 44.881 45.100 -0.234 0.000 0.625 14 G HN 0.611 nan 8.290 nan 0.000 0.527 15 E N 1.010 121.129 120.200 -0.135 0.000 2.313 15 E HA 0.540 4.890 4.350 -0.000 0.000 0.276 15 E C 0.013 176.620 176.600 0.012 0.000 1.031 15 E CA 0.069 56.458 56.400 -0.018 0.000 0.857 15 E CB 0.773 30.504 29.700 0.051 0.000 1.040 15 E HN 0.158 nan 8.360 nan 0.000 0.408 16 S N 4.091 119.803 115.700 0.019 0.000 2.480 16 S HA 0.353 4.823 4.470 -0.000 0.000 0.286 16 S C -0.936 173.648 174.600 -0.027 0.000 1.180 16 S CA -0.812 57.386 58.200 -0.003 0.000 1.075 16 S CB 0.594 63.781 63.200 -0.021 0.000 0.996 16 S HN 0.452 nan 8.310 nan 0.000 0.487 17 L N 6.340 127.521 121.223 -0.070 0.000 2.280 17 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 17 L C -0.356 176.407 176.870 -0.178 0.000 1.023 17 L CA -0.106 54.610 54.840 -0.207 0.000 0.819 17 L CB 0.947 42.900 42.059 -0.177 0.000 1.212 17 L HN 0.678 nan 8.230 nan 0.000 0.420 18 R N 4.376 124.754 120.500 -0.205 0.000 2.255 18 R HA 0.648 4.988 4.340 -0.000 0.000 0.326 18 R C -1.330 174.899 176.300 -0.118 0.000 0.986 18 R CA -0.710 55.316 56.100 -0.123 0.000 0.847 18 R CB 1.727 31.976 30.300 -0.085 0.000 1.111 18 R HN 0.444 nan 8.270 nan 0.000 0.452 19 V N 4.162 124.048 119.914 -0.047 0.000 2.409 19 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 19 V C -0.061 176.087 176.094 0.089 0.000 1.020 19 V CA -0.810 61.496 62.300 0.010 0.000 0.848 19 V CB 1.615 33.487 31.823 0.081 0.000 0.990 19 V HN 0.649 nan 8.190 nan 0.000 0.430 20 R N 2.980 123.491 120.500 0.018 0.000 2.445 20 R HA 0.778 5.118 4.340 -0.000 0.000 0.308 20 R C -0.193 176.016 176.300 -0.152 0.000 0.961 20 R CA -0.192 55.918 56.100 0.017 0.000 0.862 20 R CB 1.901 32.193 30.300 -0.013 0.000 1.144 20 R HN 0.918 nan 8.270 nan 0.000 0.447 21 G N 2.119 110.779 108.800 -0.233 0.000 2.692 21 G HA2 0.250 4.210 3.960 -0.000 0.000 0.291 21 G HA3 0.250 4.210 3.960 -0.000 0.000 0.291 21 G C -1.517 173.137 174.900 -0.410 0.000 1.423 21 G CA -0.667 43.985 45.100 -0.748 0.000 0.843 21 G HN 0.559 nan 8.290 nan 0.000 0.486 22 E N 0.008 119.970 120.200 -0.396 0.000 2.167 22 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 22 E C -0.355 176.191 176.600 -0.091 0.000 1.016 22 E CA -0.457 55.848 56.400 -0.158 0.000 0.817 22 E CB 2.195 31.820 29.700 -0.126 0.000 1.080 22 E HN 0.184 nan 8.360 nan 0.000 0.397 23 V N 3.263 123.181 119.914 0.007 0.000 2.455 23 V HA 0.169 4.289 4.120 -0.000 0.000 0.273 23 V C 0.580 176.682 176.094 0.014 0.000 1.045 23 V CA -0.571 61.738 62.300 0.015 0.000 0.976 23 V CB 0.793 32.641 31.823 0.041 0.000 0.993 23 V HN 0.801 nan 8.190 nan 0.000 0.475 24 A N 8.949 131.790 122.820 0.035 0.000 2.587 24 A HA 0.178 4.498 4.320 -0.000 0.000 0.235 24 A C -0.391 177.182 177.584 -0.018 0.000 1.044 24 A CA -0.357 51.690 52.037 0.017 0.000 0.754 24 A CB -0.165 18.863 19.000 0.046 0.000 0.968 24 A HN 0.761 nan 8.150 nan 0.000 0.509 25 P HA -0.160 nan 4.420 nan 0.000 0.220 25 P C 0.294 177.554 177.300 -0.068 0.000 1.148 25 P CA 1.667 64.736 63.100 -0.053 0.000 0.803 25 P CB 0.001 31.680 31.700 -0.035 0.000 0.782 26 D N -0.890 119.487 120.400 -0.038 0.000 2.368 26 D HA 0.200 4.840 4.640 -0.000 0.000 0.218 26 D C 0.504 176.795 176.300 -0.014 0.000 1.112 26 D CA -0.584 53.397 54.000 -0.032 0.000 0.834 26 D CB -0.660 40.133 40.800 -0.011 0.000 0.953 26 D HN 0.029 nan 8.370 nan 0.000 0.505 27 A N 0.799 123.613 122.820 -0.009 0.000 2.511 27 A HA 0.165 4.485 4.320 -0.000 0.000 0.242 27 A C 1.034 178.699 177.584 0.135 0.000 1.069 27 A CA -0.202 51.891 52.037 0.093 0.000 0.763 27 A CB 0.431 19.555 19.000 0.206 0.000 1.001 27 A HN 0.135 nan 8.150 nan 0.000 0.498 28 K N 0.635 121.162 120.400 0.211 0.000 2.367 28 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 28 K C 0.130 176.956 176.600 0.376 0.000 1.027 28 K CA 0.899 57.328 56.287 0.236 0.000 1.075 28 K CB 0.115 32.651 32.500 0.060 0.000 0.845 28 K HN 0.932 nan 8.250 nan 0.000 0.529 29 S N -0.284 115.657 115.700 0.402 0.000 2.688 29 S HA 0.470 4.940 4.470 -0.000 0.000 0.266 29 S C -1.523 173.226 174.600 0.249 0.000 1.061 29 S CA -1.265 57.022 58.200 0.145 0.000 0.844 29 S CB 0.578 63.730 63.200 -0.081 0.000 1.103 29 S HN 0.166 nan 8.310 nan 0.000 0.471 30 F N -0.946 118.937 119.950 -0.111 0.000 2.686 30 F HA 0.925 5.452 4.527 0.000 0.000 0.311 30 F C -1.943 173.720 175.800 -0.227 0.000 1.128 30 F CA -1.121 56.828 58.000 -0.086 0.000 0.946 30 F CB 1.108 40.094 39.000 -0.023 0.000 1.336 30 F HN 0.582 nan 8.300 nan 0.000 0.457 31 V N 2.391 122.349 119.914 0.073 0.000 2.789 31 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 31 V C -1.607 174.557 176.094 0.117 0.000 1.073 31 V CA -0.654 61.587 62.300 -0.098 0.000 0.921 31 V CB 1.915 33.734 31.823 -0.007 0.000 1.009 31 V HN 0.874 nan 8.190 nan 0.000 0.426 32 L N 4.572 125.824 121.223 0.047 0.000 2.406 32 L HA 0.666 5.005 4.340 -0.000 0.000 0.270 32 L C -0.789 176.153 176.870 0.120 0.000 0.982 32 L CA -0.060 54.875 54.840 0.158 0.000 0.843 32 L CB 1.682 43.851 42.059 0.183 0.000 1.225 32 L HN 0.589 nan 8.230 nan 0.000 0.412 33 N N 5.602 124.379 118.700 0.127 0.000 2.443 33 N HA 0.710 5.450 4.740 -0.000 0.000 0.295 33 N C -1.291 174.256 175.510 0.061 0.000 1.076 33 N CA -0.230 52.916 53.050 0.160 0.000 0.919 33 N CB 2.309 40.946 38.487 0.250 0.000 1.176 33 N HN 0.552 nan 8.380 nan 0.000 0.487 34 L N 0.529 121.818 121.223 0.109 0.000 2.431 34 L HA 0.799 5.139 4.340 -0.000 0.000 0.266 34 L C 0.674 177.625 176.870 0.136 0.000 0.978 34 L CA -0.565 54.319 54.840 0.075 0.000 0.822 34 L CB 2.209 44.289 42.059 0.035 0.000 1.310 34 L HN 0.732 nan 8.230 nan 0.000 0.409 35 G N 1.479 110.382 108.800 0.171 0.000 2.566 35 G HA2 0.030 3.990 3.960 -0.000 0.000 0.138 35 G HA3 0.030 3.990 3.960 -0.000 0.000 0.138 35 G C -0.386 174.601 174.900 0.146 0.000 1.133 35 G CA 0.133 45.311 45.100 0.130 0.000 1.037 35 G HN 0.516 nan 8.290 nan 0.000 0.491 36 K N 0.008 120.450 120.400 0.070 0.000 2.190 36 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 36 K C 0.217 176.745 176.600 -0.120 0.000 1.045 36 K CA 1.740 58.030 56.287 0.006 0.000 0.976 36 K CB 0.218 32.692 32.500 -0.042 0.000 0.849 36 K HN 0.650 nan 8.250 nan 0.000 0.468 37 D N -2.135 118.082 120.400 -0.306 0.000 2.779 37 D HA -0.023 4.617 4.640 -0.000 0.000 0.331 37 D C 0.375 176.258 176.300 -0.694 0.000 1.331 37 D CA -0.204 53.325 54.000 -0.785 0.000 0.866 37 D CB 0.711 41.251 40.800 -0.434 0.000 1.409 37 D HN -0.077 nan 8.370 nan 0.000 0.486 38 S N -0.844 114.463 115.700 -0.654 0.000 2.440 38 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 38 S C 0.772 175.274 174.600 -0.164 0.000 1.010 38 S CA 0.945 59.014 58.200 -0.217 0.000 0.972 38 S CB -0.617 62.524 63.200 -0.097 0.000 0.774 38 S HN 0.481 nan 8.310 nan 0.000 0.501 39 N N 1.779 120.355 118.700 -0.207 0.000 2.236 39 N HA 0.171 4.911 4.740 -0.000 0.000 0.196 39 N C -0.648 174.731 175.510 -0.218 0.000 1.114 39 N CA 0.097 53.019 53.050 -0.213 0.000 0.859 39 N CB 0.139 38.523 38.487 -0.172 0.000 0.982 39 N HN 0.463 nan 8.380 nan 0.000 0.493 40 N N 1.046 119.641 118.700 -0.176 0.000 2.648 40 N HA 0.271 5.011 4.740 -0.000 0.000 0.261 40 N C -1.136 174.340 175.510 -0.057 0.000 1.138 40 N CA -0.136 52.838 53.050 -0.127 0.000 0.804 40 N CB 1.809 40.233 38.487 -0.105 0.000 1.237 40 N HN -0.018 nan 8.380 nan 0.000 0.532 41 L N 1.133 122.328 121.223 -0.046 0.000 2.305 41 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 41 L C 1.402 178.333 176.870 0.101 0.000 1.013 41 L CA -0.378 54.501 54.840 0.065 0.000 0.819 41 L CB 1.715 43.835 42.059 0.102 0.000 1.227 41 L HN 0.287 nan 8.230 nan 0.000 0.417 42 S N 2.868 118.629 115.700 0.101 0.000 2.406 42 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 42 S C 0.185 174.944 174.600 0.265 0.000 1.020 42 S CA 0.634 58.904 58.200 0.118 0.000 0.965 42 S CB 0.001 63.199 63.200 -0.003 0.000 0.798 42 S HN 0.443 nan 8.310 nan 0.000 0.488 43 L N 1.090 122.443 121.223 0.217 0.000 2.562 43 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 43 L C -1.469 175.532 176.870 0.219 0.000 0.949 43 L CA -0.512 54.448 54.840 0.199 0.000 0.879 43 L CB 1.623 43.754 42.059 0.120 0.000 1.278 43 L HN 0.088 nan 8.230 nan 0.000 0.404 44 H N 4.938 124.080 119.070 0.121 0.000 2.683 44 H HA 0.398 4.954 4.556 -0.000 0.000 0.270 44 H C -1.685 173.659 175.328 0.027 0.000 1.201 44 H CA -0.490 55.648 56.048 0.150 0.000 1.277 44 H CB 0.456 30.413 29.762 0.324 0.000 1.400 44 H HN 0.505 nan 8.280 nan 0.000 0.504 45 F N 5.095 124.842 119.950 -0.339 0.000 2.413 45 F HA 0.263 4.790 4.527 -0.000 0.000 0.359 45 F C -0.255 175.147 175.800 -0.664 0.000 1.122 45 F CA -0.297 57.453 58.000 -0.416 0.000 1.160 45 F CB 0.267 39.101 39.000 -0.277 0.000 1.146 45 F HN 0.677 nan 8.300 nan 0.000 0.514 46 N N 7.881 125.923 118.700 -1.097 0.000 2.804 46 N HA 0.342 5.082 4.740 -0.000 0.000 0.251 46 N C -2.947 171.922 175.510 -1.067 0.000 1.250 46 N CA -1.839 50.585 53.050 -1.044 0.000 0.820 46 N CB 1.001 39.021 38.487 -0.779 0.000 1.156 46 N HN 0.215 nan 8.380 nan 0.000 0.512 47 P HA 0.132 nan 4.420 nan 0.000 0.271 47 P C -1.018 175.785 177.300 -0.828 0.000 1.226 47 P CA 0.185 62.574 63.100 -1.185 0.000 0.765 47 P CB 0.591 31.203 31.700 -1.813 0.000 0.835 48 R N 3.194 123.408 120.500 -0.475 0.000 2.310 48 R HA 0.373 4.713 4.340 -0.000 0.000 0.324 48 R C 0.369 176.392 176.300 -0.462 0.000 0.955 48 R CA -0.391 55.462 56.100 -0.412 0.000 0.830 48 R CB 0.714 30.856 30.300 -0.262 0.000 1.154 48 R HN 0.431 nan 8.270 nan 0.000 0.458 49 F N 1.059 120.983 119.950 -0.044 0.000 2.147 49 F HA 0.071 4.598 4.527 0.000 0.000 0.291 49 F C 0.389 176.089 175.800 -0.167 0.000 1.093 49 F CA 0.385 58.323 58.000 -0.104 0.000 1.263 49 F CB 0.300 39.326 39.000 0.044 0.000 1.036 49 F HN 0.376 nan 8.300 nan 0.000 0.481 50 N N -0.315 118.424 118.700 0.064 0.000 2.839 50 N HA 0.561 5.300 4.740 -0.000 0.000 0.230 50 N C -1.497 173.966 175.510 -0.078 0.000 1.388 50 N CA 0.007 53.040 53.050 -0.029 0.000 0.747 50 N CB 1.517 40.002 38.487 -0.003 0.000 1.411 50 N HN 0.169 nan 8.380 nan 0.000 0.556 51 A N 0.178 122.911 122.820 -0.146 0.000 2.594 51 A HA 0.628 4.947 4.320 -0.000 0.000 0.295 51 A C -0.367 177.061 177.584 -0.259 0.000 1.071 51 A CA -0.611 51.248 52.037 -0.297 0.000 0.685 51 A CB 0.780 19.541 19.000 -0.400 0.000 1.285 51 A HN 0.618 nan 8.150 nan 0.000 0.405 52 H N 0.277 119.306 119.070 -0.069 0.000 2.822 52 H HA -0.249 4.307 4.556 -0.000 0.000 0.295 52 H C 1.429 176.709 175.328 -0.080 0.000 1.151 52 H CA 2.098 58.098 56.048 -0.079 0.000 1.151 52 H CB -1.500 28.199 29.762 -0.104 0.000 1.343 52 H HN 2.484 nan 8.280 nan 0.000 0.382 53 G N -0.563 108.226 108.800 -0.019 0.000 2.176 53 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 53 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 53 G C -0.138 174.730 174.900 -0.052 0.000 0.979 53 G CA 0.410 45.492 45.100 -0.031 0.000 0.641 53 G HN 0.539 nan 8.290 nan 0.000 0.530 54 D N 0.337 120.695 120.400 -0.069 0.000 2.272 54 D HA 0.741 5.381 4.640 -0.000 0.000 0.247 54 D C 0.212 176.428 176.300 -0.141 0.000 0.990 54 D CA 0.570 54.507 54.000 -0.105 0.000 0.931 54 D CB 1.744 42.473 40.800 -0.118 0.000 1.195 54 D HN 0.768 nan 8.370 nan 0.000 0.477 55 A N 0.968 123.683 122.820 -0.176 0.000 2.343 55 A HA 0.443 4.763 4.320 -0.000 0.000 0.308 55 A C -0.013 177.344 177.584 -0.379 0.000 1.092 55 A CA -0.756 51.151 52.037 -0.218 0.000 0.751 55 A CB 0.143 19.051 19.000 -0.153 0.000 1.203 55 A HN 0.722 nan 8.150 nan 0.000 0.452 56 N N 0.900 119.237 118.700 -0.606 0.000 2.689 56 N HA -0.148 4.592 4.740 -0.000 0.000 0.263 56 N C -0.632 174.134 175.510 -1.240 0.000 0.987 56 N CA 1.286 53.492 53.050 -1.406 0.000 0.782 56 N CB -0.586 37.351 38.487 -0.916 0.000 0.903 56 N HN 0.622 nan 8.380 nan 0.000 0.547 57 T N 0.965 115.080 114.554 -0.731 0.000 2.881 57 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 57 T C 0.265 174.935 174.700 -0.050 0.000 1.000 57 T CA -0.544 61.422 62.100 -0.225 0.000 0.978 57 T CB 1.715 70.459 68.868 -0.206 0.000 0.997 57 T HN 0.088 nan 8.240 nan 0.000 0.443 58 I N 3.162 123.740 120.570 0.013 0.000 2.352 58 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 58 I C -0.334 175.585 176.117 -0.329 0.000 1.036 58 I CA -0.503 60.641 61.300 -0.260 0.000 1.336 58 I CB 0.863 38.709 38.000 -0.258 0.000 1.407 58 I HN 0.234 nan 8.210 nan 0.000 0.497 59 V N 5.774 125.434 119.914 -0.422 0.000 2.448 59 V HA 0.413 4.532 4.120 -0.000 0.000 0.295 59 V C -0.064 175.805 176.094 -0.374 0.000 1.025 59 V CA -0.344 61.760 62.300 -0.326 0.000 0.859 59 V CB 1.757 33.420 31.823 -0.266 0.000 0.988 59 V HN 0.740 nan 8.190 nan 0.000 0.431 60 S N 4.015 119.546 115.700 -0.282 0.000 2.536 60 S HA 0.734 5.204 4.470 -0.000 0.000 0.298 60 S C -0.591 173.864 174.600 -0.242 0.000 1.083 60 S CA -0.673 57.319 58.200 -0.347 0.000 0.995 60 S CB 1.944 64.834 63.200 -0.517 0.000 1.058 60 S HN 0.800 nan 8.310 nan 0.000 0.488 61 N N 0.133 118.776 118.700 -0.094 0.000 3.039 61 N HA 0.574 5.314 4.740 -0.000 0.000 0.257 61 N C -1.534 174.279 175.510 0.504 0.000 1.497 61 N CA -0.431 52.802 53.050 0.305 0.000 0.861 61 N CB 1.968 40.643 38.487 0.314 0.000 1.479 61 N HN 0.683 nan 8.380 nan 0.000 0.547 62 S N -0.424 115.634 115.700 0.597 0.000 2.634 62 S HA 0.694 5.164 4.470 -0.000 0.000 0.296 62 S C -0.972 173.764 174.600 0.226 0.000 1.104 62 S CA -0.748 57.708 58.200 0.426 0.000 0.920 62 S CB 2.406 65.816 63.200 0.350 0.000 1.111 62 S HN 0.541 nan 8.310 nan 0.000 0.493 63 K N 0.714 121.088 120.400 -0.043 0.000 2.601 63 K HA 0.358 4.678 4.320 -0.000 0.000 0.249 63 K C -2.276 174.192 176.600 -0.220 0.000 0.966 63 K CA -0.312 55.750 56.287 -0.374 0.000 0.827 63 K CB 1.388 33.361 32.500 -0.879 0.000 1.178 63 K HN 0.736 nan 8.250 nan 0.000 0.437 64 D N 2.572 122.867 120.400 -0.176 0.000 2.492 64 D HA 0.311 4.951 4.640 -0.000 0.000 0.248 64 D C 0.441 176.664 176.300 -0.129 0.000 1.101 64 D CA 0.440 54.369 54.000 -0.118 0.000 0.840 64 D CB 1.581 42.343 40.800 -0.063 0.000 1.209 64 D HN 0.808 nan 8.370 nan 0.000 0.524 65 G N 2.626 111.352 108.800 -0.124 0.000 2.258 65 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.274 65 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.274 65 G C 1.088 175.905 174.900 -0.138 0.000 1.021 65 G CA 0.886 45.920 45.100 -0.111 0.000 0.798 65 G HN 1.439 nan 8.290 nan 0.000 0.507 66 G N -1.848 106.828 108.800 -0.206 0.000 2.268 66 G HA2 0.173 4.133 3.960 -0.000 0.000 0.240 66 G HA3 0.173 4.133 3.960 -0.000 0.000 0.240 66 G C 0.825 175.529 174.900 -0.326 0.000 1.010 66 G CA 1.172 46.118 45.100 -0.257 0.000 0.618 66 G HN 2.296 nan 8.290 nan 0.000 0.516 67 A N 0.045 122.724 122.820 -0.235 0.000 2.362 67 A HA 0.576 4.896 4.320 -0.000 0.000 0.276 67 A C 0.059 177.535 177.584 -0.181 0.000 1.153 67 A CA -0.209 51.730 52.037 -0.163 0.000 0.813 67 A CB 0.146 19.111 19.000 -0.059 0.000 1.081 67 A HN 0.547 nan 8.150 nan 0.000 0.507 68 W N 2.040 123.325 121.300 -0.025 0.000 2.218 68 W HA 0.457 5.117 4.660 -0.000 0.000 0.326 68 W C 1.022 177.545 176.519 0.005 0.000 1.276 68 W CA 0.605 57.938 57.345 -0.021 0.000 1.210 68 W CB 1.130 30.560 29.460 -0.050 0.000 1.143 68 W HN 0.939 nan 8.180 nan 0.000 0.563 69 G N 0.735 109.734 108.800 0.330 0.000 2.574 69 G HA2 0.370 4.330 3.960 -0.000 0.000 0.248 69 G HA3 0.370 4.330 3.960 -0.000 0.000 0.248 69 G C -0.787 174.232 174.900 0.199 0.000 1.422 69 G CA -0.657 44.572 45.100 0.214 0.000 1.051 69 G HN 0.260 nan 8.290 nan 0.000 0.560 70 T N 1.506 116.157 114.554 0.162 0.000 2.780 70 T HA 0.316 4.666 4.350 -0.000 0.000 0.294 70 T C 0.026 174.834 174.700 0.180 0.000 0.949 70 T CA -0.016 62.162 62.100 0.130 0.000 1.074 70 T CB 0.893 69.816 68.868 0.091 0.000 0.910 70 T HN 0.419 nan 8.240 nan 0.000 0.501 71 E N 2.423 122.692 120.200 0.115 0.000 2.398 71 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 71 E C 0.036 176.706 176.600 0.116 0.000 1.046 71 E CA -0.296 56.163 56.400 0.098 0.000 0.908 71 E CB 0.773 30.465 29.700 -0.012 0.000 0.963 71 E HN 0.510 nan 8.360 nan 0.000 0.431 72 Q N 2.212 122.085 119.800 0.122 0.000 2.340 72 Q HA 0.338 4.678 4.340 -0.000 0.000 0.268 72 Q C -1.159 174.817 176.000 -0.040 0.000 1.031 72 Q CA -0.700 55.170 55.803 0.110 0.000 0.804 72 Q CB 1.240 30.163 28.738 0.308 0.000 1.286 72 Q HN 0.388 nan 8.270 nan 0.000 0.448 73 R N 2.191 122.653 120.500 -0.063 0.000 2.514 73 R HA 0.377 4.717 4.340 -0.000 0.000 0.301 73 R C -0.712 175.497 176.300 -0.151 0.000 0.962 73 R CA -0.890 55.134 56.100 -0.127 0.000 0.882 73 R CB 1.478 31.720 30.300 -0.096 0.000 1.143 73 R HN 0.568 nan 8.270 nan 0.000 0.452 74 E N 0.840 120.910 120.200 -0.218 0.000 2.280 74 E HA 0.228 4.578 4.350 -0.000 0.000 0.264 74 E C 0.194 176.729 176.600 -0.110 0.000 1.064 74 E CA -0.345 55.926 56.400 -0.215 0.000 0.900 74 E CB 1.400 30.897 29.700 -0.338 0.000 1.123 74 E HN 0.728 nan 8.360 nan 0.000 0.418 75 A N 0.465 123.236 122.820 -0.083 0.000 2.275 75 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 75 A C 0.508 178.017 177.584 -0.125 0.000 1.201 75 A CA 0.143 52.138 52.037 -0.070 0.000 0.843 75 A CB -0.052 18.940 19.000 -0.014 0.000 0.873 75 A HN 0.270 nan 8.150 nan 0.000 0.492 76 V N -5.498 114.296 119.914 -0.200 0.000 3.102 76 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 76 V C -0.884 175.206 176.094 -0.006 0.000 1.135 76 V CA -1.130 61.041 62.300 -0.214 0.000 1.022 76 V CB 1.802 33.271 31.823 -0.590 0.000 1.056 76 V HN 0.247 nan 8.190 nan 0.000 0.436 77 F N 4.011 123.887 119.950 -0.123 0.000 2.971 77 F HA 0.608 5.135 4.527 -0.000 0.000 0.373 77 F C -2.325 173.473 175.800 -0.004 0.000 1.288 77 F CA -1.334 56.662 58.000 -0.006 0.000 1.204 77 F CB 2.037 41.037 39.000 0.001 0.000 1.852 77 F HN 0.525 nan 8.300 nan 0.000 0.624 78 P HA 0.224 nan 4.420 nan 0.000 0.220 78 P C -1.095 175.765 177.300 -0.733 0.000 1.778 78 P CA 0.394 63.244 63.100 -0.417 0.000 0.912 78 P CB -0.445 31.008 31.700 -0.412 0.000 1.861 79 F N 0.300 120.114 119.950 -0.226 0.000 2.613 79 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 79 F C 0.146 176.167 175.800 0.369 0.000 1.075 79 F CA -0.689 57.289 58.000 -0.038 0.000 0.945 79 F CB 2.383 41.209 39.000 -0.290 0.000 1.310 79 F HN -0.051 nan 8.300 nan 0.000 0.467 80 Q N 0.325 120.514 119.800 0.649 0.000 2.479 80 Q HA 0.532 4.872 4.340 -0.000 0.000 0.276 80 Q C -3.321 172.694 176.000 0.024 0.000 0.989 80 Q CA -2.348 53.680 55.803 0.375 0.000 0.864 80 Q CB 2.431 31.287 28.738 0.196 0.000 1.444 80 Q HN 0.137 nan 8.270 nan 0.000 0.388 81 P HA 0.134 nan 4.420 nan 0.000 0.269 81 P C 0.313 177.529 177.300 -0.141 0.000 1.215 81 P CA 1.227 64.068 63.100 -0.433 0.000 0.780 81 P CB 0.421 31.783 31.700 -0.563 0.000 0.898 82 G N 0.583 109.335 108.800 -0.080 0.000 2.338 82 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.296 82 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.296 82 G C -0.039 174.856 174.900 -0.008 0.000 1.040 82 G CA 0.394 45.471 45.100 -0.038 0.000 1.004 82 G HN 0.837 nan 8.290 nan 0.000 0.509 83 S N -2.619 113.093 115.700 0.021 0.000 2.570 83 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 83 S C -0.480 174.157 174.600 0.061 0.000 1.149 83 S CA -0.503 57.722 58.200 0.042 0.000 0.837 83 S CB 2.574 65.813 63.200 0.065 0.000 1.124 83 S HN 1.082 nan 8.310 nan 0.000 0.465 84 V N 1.167 121.111 119.914 0.050 0.000 2.546 84 V HA 0.767 4.887 4.120 -0.000 0.000 0.284 84 V C 0.470 176.634 176.094 0.117 0.000 1.050 84 V CA 0.144 62.478 62.300 0.056 0.000 0.981 84 V CB 0.752 32.587 31.823 0.019 0.000 0.990 84 V HN 1.291 nan 8.190 nan 0.000 0.474 85 A N 3.956 126.893 122.820 0.196 0.000 2.398 85 A HA 0.736 5.056 4.320 -0.000 0.000 0.301 85 A C -0.709 177.053 177.584 0.297 0.000 1.041 85 A CA -0.615 51.588 52.037 0.276 0.000 0.711 85 A CB 1.479 20.776 19.000 0.495 0.000 1.240 85 A HN 0.814 nan 8.150 nan 0.000 0.420 86 E N 1.450 121.768 120.200 0.197 0.000 2.187 86 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 86 E C -1.057 175.623 176.600 0.134 0.000 0.896 86 E CA -0.655 55.839 56.400 0.156 0.000 0.766 86 E CB 1.757 31.498 29.700 0.069 0.000 1.142 86 E HN 0.824 nan 8.360 nan 0.000 0.408 87 V N 0.618 120.599 119.914 0.112 0.000 2.823 87 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 87 V C -0.528 175.533 176.094 -0.056 0.000 1.072 87 V CA -0.712 61.594 62.300 0.010 0.000 0.937 87 V CB 1.898 33.667 31.823 -0.090 0.000 1.013 87 V HN 0.545 nan 8.190 nan 0.000 0.430 88 S N 3.397 119.039 115.700 -0.097 0.000 2.500 88 S HA 0.887 5.357 4.470 -0.000 0.000 0.301 88 S C -0.781 173.736 174.600 -0.137 0.000 1.092 88 S CA -0.388 57.752 58.200 -0.100 0.000 1.030 88 S CB 1.374 64.529 63.200 -0.074 0.000 1.031 88 S HN 0.685 nan 8.310 nan 0.000 0.483 89 I N 1.779 122.284 120.570 -0.108 0.000 2.533 89 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 89 I C 0.102 176.219 176.117 0.001 0.000 1.056 89 I CA -0.104 61.145 61.300 -0.085 0.000 1.057 89 I CB 2.279 40.230 38.000 -0.081 0.000 1.240 89 I HN 0.563 nan 8.210 nan 0.000 0.423 90 T N 5.464 120.035 114.554 0.028 0.000 2.883 90 T HA 0.886 5.236 4.350 -0.000 0.000 0.296 90 T C -1.574 173.232 174.700 0.176 0.000 1.117 90 T CA -0.456 61.686 62.100 0.069 0.000 1.006 90 T CB 1.126 69.979 68.868 -0.024 0.000 1.191 90 T HN 0.437 nan 8.240 nan 0.000 0.508 91 F N 0.920 120.864 119.950 -0.009 0.000 2.693 91 F HA 0.796 5.323 4.527 -0.000 0.000 0.309 91 F C -1.510 174.293 175.800 0.005 0.000 1.129 91 F CA -1.121 56.880 58.000 0.002 0.000 0.948 91 F CB 0.835 39.848 39.000 0.021 0.000 1.315 91 F HN 0.643 nan 8.300 nan 0.000 0.447 92 D N 0.280 120.721 120.400 0.068 0.000 2.714 92 D HA 0.298 4.938 4.640 -0.000 0.000 0.278 92 D C 0.581 177.000 176.300 0.198 0.000 1.102 92 D CA -0.221 53.770 54.000 -0.016 0.000 1.108 92 D CB 0.772 41.553 40.800 -0.031 0.000 1.444 92 D HN 0.660 nan 8.370 nan 0.000 0.568 93 Q N -0.456 119.416 119.800 0.120 0.000 2.181 93 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 93 Q C 1.607 177.664 176.000 0.095 0.000 0.980 93 Q CA 2.163 58.042 55.803 0.128 0.000 0.862 93 Q CB -0.484 28.298 28.738 0.072 0.000 0.905 93 Q HN 0.459 nan 8.270 nan 0.000 0.429 94 A N 0.059 122.921 122.820 0.070 0.000 1.887 94 A HA 0.169 4.489 4.320 -0.000 0.000 0.212 94 A C 0.278 177.886 177.584 0.040 0.000 1.198 94 A CA 0.915 52.977 52.037 0.041 0.000 0.628 94 A CB 0.001 19.016 19.000 0.025 0.000 0.847 94 A HN 0.475 nan 8.150 nan 0.000 0.449 95 N N -2.388 116.354 118.700 0.070 0.000 2.525 95 N HA 0.595 5.335 4.740 -0.000 0.000 0.270 95 N C -1.728 173.864 175.510 0.136 0.000 1.321 95 N CA -0.568 52.527 53.050 0.075 0.000 0.797 95 N CB 1.526 40.047 38.487 0.057 0.000 1.529 95 N HN 0.069 nan 8.380 nan 0.000 0.491 96 L N 0.614 121.927 121.223 0.151 0.000 2.322 96 L HA 0.564 4.904 4.340 -0.000 0.000 0.279 96 L C -0.204 176.700 176.870 0.057 0.000 1.036 96 L CA -0.112 54.828 54.840 0.166 0.000 0.807 96 L CB 1.700 43.874 42.059 0.192 0.000 1.226 96 L HN 0.562 nan 8.230 nan 0.000 0.433 97 T N 2.425 116.971 114.554 -0.015 0.000 2.770 97 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 97 T C -0.630 173.919 174.700 -0.252 0.000 0.988 97 T CA -0.411 61.608 62.100 -0.136 0.000 0.957 97 T CB 1.263 70.076 68.868 -0.091 0.000 0.930 97 T HN 0.190 nan 8.240 nan 0.000 0.443 98 V N 4.283 123.880 119.914 -0.529 0.000 2.384 98 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 98 V C 0.124 175.962 176.094 -0.427 0.000 1.020 98 V CA -0.858 61.089 62.300 -0.587 0.000 0.850 98 V CB 1.520 32.769 31.823 -0.958 0.000 0.987 98 V HN 0.694 nan 8.190 nan 0.000 0.436 99 K N 5.037 125.305 120.400 -0.221 0.000 2.235 99 K HA 0.673 4.993 4.320 -0.000 0.000 0.266 99 K C -0.766 175.823 176.600 -0.019 0.000 0.980 99 K CA -0.581 55.652 56.287 -0.090 0.000 0.849 99 K CB 1.115 33.570 32.500 -0.075 0.000 1.098 99 K HN 0.588 nan 8.250 nan 0.000 0.445 100 L N 5.180 126.453 121.223 0.084 0.000 2.469 100 L HA 0.319 4.659 4.340 -0.000 0.000 0.253 100 L C -1.537 175.325 176.870 -0.013 0.000 1.143 100 L CA -2.285 52.603 54.840 0.080 0.000 0.804 100 L CB 0.504 42.644 42.059 0.135 0.000 1.214 100 L HN 0.556 nan 8.230 nan 0.000 0.476 101 P HA -0.203 nan 4.420 nan 0.000 0.217 101 P C 0.459 177.717 177.300 -0.070 0.000 1.148 101 P CA 1.385 64.422 63.100 -0.104 0.000 0.834 101 P CB 0.012 31.581 31.700 -0.218 0.000 0.783 102 D N -2.894 117.462 120.400 -0.074 0.000 2.349 102 D HA 0.120 4.760 4.640 -0.000 0.000 0.214 102 D C 1.378 177.694 176.300 0.026 0.000 1.063 102 D CA 0.581 54.566 54.000 -0.025 0.000 0.847 102 D CB -0.555 40.224 40.800 -0.036 0.000 0.933 102 D HN 0.244 nan 8.370 nan 0.000 0.513 103 G N -0.199 108.625 108.800 0.040 0.000 2.195 103 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.224 103 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.224 103 G C -0.143 174.811 174.900 0.090 0.000 0.990 103 G CA -0.019 45.110 45.100 0.048 0.000 0.639 103 G HN 0.456 nan 8.290 nan 0.000 0.514 104 Y N 2.737 123.044 120.300 0.011 0.000 2.346 104 Y HA 0.504 5.054 4.550 -0.000 0.000 0.330 104 Y C 0.474 176.422 175.900 0.080 0.000 1.178 104 Y CA 0.354 58.485 58.100 0.052 0.000 1.331 104 Y CB 0.632 39.132 38.460 0.067 0.000 1.253 104 Y HN 0.505 nan 8.280 nan 0.000 0.529 105 E N 6.075 126.060 120.200 -0.360 0.000 2.314 105 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 105 E C -1.852 174.616 176.600 -0.220 0.000 0.884 105 E CA -0.910 55.373 56.400 -0.195 0.000 0.753 105 E CB 1.955 31.553 29.700 -0.169 0.000 1.213 105 E HN 0.478 nan 8.360 nan 0.000 0.432 106 F N -0.489 119.414 119.950 -0.079 0.000 2.620 106 F HA 0.691 5.218 4.527 -0.000 0.000 0.320 106 F C -0.960 174.881 175.800 0.068 0.000 1.069 106 F CA -1.261 56.738 58.000 -0.001 0.000 0.953 106 F CB 1.591 40.682 39.000 0.151 0.000 1.322 106 F HN 0.235 nan 8.300 nan 0.000 0.479 107 K N 1.223 121.774 120.400 0.253 0.000 2.203 107 K HA 0.557 4.877 4.320 -0.000 0.000 0.251 107 K C -2.062 174.790 176.600 0.419 0.000 0.944 107 K CA -0.725 55.669 56.287 0.178 0.000 0.829 107 K CB 2.498 35.066 32.500 0.114 0.000 1.125 107 K HN 0.660 nan 8.250 nan 0.000 0.430 108 F N 3.421 123.466 119.950 0.159 0.000 2.518 108 F HA 0.371 4.898 4.527 -0.000 0.000 0.323 108 F C -2.518 173.356 175.800 0.124 0.000 1.129 108 F CA -2.655 55.467 58.000 0.204 0.000 0.920 108 F CB 1.537 40.688 39.000 0.251 0.000 1.160 108 F HN 0.296 nan 8.300 nan 0.000 0.440 109 P HA -0.040 nan 4.420 nan 0.000 0.264 109 P C -0.721 176.392 177.300 -0.313 0.000 1.183 109 P CA 0.246 63.154 63.100 -0.319 0.000 0.763 109 P CB 0.404 31.904 31.700 -0.335 0.000 0.807 110 N N 3.135 121.773 118.700 -0.103 0.000 2.739 110 N HA 0.040 4.780 4.740 -0.000 0.000 0.266 110 N C 0.762 176.235 175.510 -0.062 0.000 1.168 110 N CA 0.095 53.122 53.050 -0.038 0.000 1.055 110 N CB -0.223 38.289 38.487 0.042 0.000 1.393 110 N HN 0.196 nan 8.380 nan 0.000 0.514 111 R N 1.297 121.739 120.500 -0.096 0.000 2.189 111 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 111 R C 0.924 177.204 176.300 -0.033 0.000 1.074 111 R CA 0.799 56.857 56.100 -0.070 0.000 0.991 111 R CB 0.258 30.511 30.300 -0.078 0.000 0.883 111 R HN 0.309 nan 8.270 nan 0.000 0.457 112 L N 0.378 121.585 121.223 -0.026 0.000 2.513 112 L HA 0.092 4.432 4.340 -0.000 0.000 0.222 112 L C -0.328 176.527 176.870 -0.026 0.000 1.096 112 L CA 0.396 55.220 54.840 -0.027 0.000 0.857 112 L CB -0.500 41.540 42.059 -0.031 0.000 1.026 112 L HN 0.203 nan 8.230 nan 0.000 0.469 113 N N -0.686 118.001 118.700 -0.021 0.000 2.714 113 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 113 N C -0.552 174.959 175.510 0.003 0.000 1.014 113 N CA 0.422 53.475 53.050 0.005 0.000 0.735 113 N CB -2.355 36.141 38.487 0.016 0.000 0.924 113 N HN 0.249 nan 8.380 nan 0.000 0.540 114 L N -0.197 121.000 121.223 -0.043 0.000 2.439 114 L HA 0.095 4.435 4.340 -0.000 0.000 0.269 114 L C 2.014 178.905 176.870 0.034 0.000 1.179 114 L CA -0.100 54.718 54.840 -0.036 0.000 0.828 114 L CB 0.604 42.605 42.059 -0.096 0.000 1.106 114 L HN 0.359 nan 8.230 nan 0.000 0.467 115 E N 1.823 122.060 120.200 0.061 0.000 2.153 115 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 115 E C 0.215 176.934 176.600 0.198 0.000 0.988 115 E CA 1.022 57.492 56.400 0.116 0.000 0.811 115 E CB 0.342 30.087 29.700 0.075 0.000 0.746 115 E HN 0.718 nan 8.360 nan 0.000 0.466 116 A N -0.256 122.650 122.820 0.143 0.000 2.608 116 A HA 0.505 4.824 4.320 -0.000 0.000 0.292 116 A C -1.313 176.298 177.584 0.044 0.000 1.066 116 A CA -0.762 51.401 52.037 0.210 0.000 0.676 116 A CB 1.022 20.129 19.000 0.179 0.000 1.277 116 A HN 0.164 nan 8.150 nan 0.000 0.413 117 I N 1.545 122.138 120.570 0.038 0.000 2.304 117 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 117 I C 0.405 176.584 176.117 0.103 0.000 1.018 117 I CA -0.134 61.160 61.300 -0.010 0.000 1.260 117 I CB 1.329 39.282 38.000 -0.078 0.000 1.390 117 I HN 0.837 nan 8.210 nan 0.000 0.475 118 N N 4.073 122.840 118.700 0.112 0.000 2.227 118 N HA 0.058 4.798 4.740 -0.000 0.000 0.196 118 N C -0.705 174.929 175.510 0.207 0.000 1.142 118 N CA -0.168 52.968 53.050 0.143 0.000 0.887 118 N CB 0.633 39.186 38.487 0.109 0.000 1.022 118 N HN 0.506 nan 8.380 nan 0.000 0.500 119 Y N 1.286 121.616 120.300 0.050 0.000 2.446 119 Y HA 0.616 5.166 4.550 -0.000 0.000 0.345 119 Y C -1.242 174.696 175.900 0.065 0.000 0.984 119 Y CA -1.118 57.015 58.100 0.054 0.000 1.058 119 Y CB 1.141 39.622 38.460 0.036 0.000 1.220 119 Y HN -0.238 nan 8.280 nan 0.000 0.455 120 M N 5.343 124.612 119.600 -0.552 0.000 2.433 120 M HA 0.844 5.324 4.480 -0.000 0.000 0.290 120 M C -2.160 173.773 176.300 -0.612 0.000 1.173 120 M CA -0.602 54.417 55.300 -0.468 0.000 0.905 120 M CB 2.144 34.654 32.600 -0.150 0.000 1.692 120 M HN 0.883 nan 8.290 nan 0.000 0.462 121 A N 2.843 125.428 122.820 -0.392 0.000 2.488 121 A HA 0.876 5.196 4.320 -0.000 0.000 0.295 121 A C -1.584 176.016 177.584 0.026 0.000 1.045 121 A CA -0.404 51.520 52.037 -0.188 0.000 0.703 121 A CB 1.349 20.238 19.000 -0.184 0.000 1.271 121 A HN 1.071 nan 8.150 nan 0.000 0.400 122 A N 2.056 124.934 122.820 0.097 0.000 2.320 122 A HA 0.785 5.105 4.320 -0.000 0.000 0.334 122 A C -0.074 177.625 177.584 0.193 0.000 1.147 122 A CA -0.213 51.956 52.037 0.219 0.000 0.820 122 A CB 0.496 19.663 19.000 0.279 0.000 1.218 122 A HN 1.025 nan 8.150 nan 0.000 0.482 123 D N 0.305 120.848 120.400 0.238 0.000 2.511 123 D HA 0.351 4.991 4.640 -0.000 0.000 0.276 123 D C 1.203 177.610 176.300 0.178 0.000 1.220 123 D CA 0.154 54.270 54.000 0.193 0.000 1.077 123 D CB 0.062 40.978 40.800 0.193 0.000 1.126 123 D HN 0.444 nan 8.370 nan 0.000 0.583 124 G N -1.279 107.607 108.800 0.143 0.000 2.586 124 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 124 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 124 G C 0.610 175.584 174.900 0.124 0.000 1.128 124 G CA 0.304 45.472 45.100 0.113 0.000 0.774 124 G HN 0.463 nan 8.290 nan 0.000 0.543 125 D N -1.079 119.432 120.400 0.185 0.000 2.369 125 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 125 D C -0.669 175.772 176.300 0.235 0.000 1.077 125 D CA -0.218 53.904 54.000 0.204 0.000 0.842 125 D CB 0.533 41.490 40.800 0.262 0.000 0.947 125 D HN 0.202 nan 8.370 nan 0.000 0.509 126 F N 1.873 121.828 119.950 0.008 0.000 2.610 126 F HA 0.273 4.801 4.527 0.000 0.000 0.355 126 F C -0.276 175.488 175.800 -0.060 0.000 1.140 126 F CA -1.241 56.686 58.000 -0.122 0.000 1.037 126 F CB 1.012 39.961 39.000 -0.086 0.000 1.287 126 F HN -0.425 nan 8.300 nan 0.000 0.457 127 K N 7.734 127.937 120.400 -0.327 0.000 2.250 127 K HA 0.400 4.720 4.320 -0.000 0.000 0.280 127 K C -0.255 176.046 176.600 -0.499 0.000 1.098 127 K CA -0.350 55.757 56.287 -0.300 0.000 0.916 127 K CB 0.287 32.684 32.500 -0.172 0.000 1.209 127 K HN 0.670 nan 8.250 nan 0.000 0.461 128 I N 5.249 125.546 120.570 -0.455 0.000 2.668 128 I HA -0.076 4.094 4.170 -0.000 0.000 0.285 128 I C 1.082 177.048 176.117 -0.251 0.000 1.168 128 I CA 0.154 61.200 61.300 -0.423 0.000 1.424 128 I CB 0.656 38.510 38.000 -0.244 0.000 1.377 128 I HN 0.571 nan 8.210 nan 0.000 0.560 129 K N 3.322 123.584 120.400 -0.230 0.000 2.370 129 K HA 0.223 4.542 4.320 -0.000 0.000 0.194 129 K C 0.225 176.770 176.600 -0.092 0.000 1.070 129 K CA 0.325 56.530 56.287 -0.137 0.000 0.998 129 K CB 0.660 33.086 32.500 -0.124 0.000 0.911 129 K HN 0.588 nan 8.250 nan 0.000 0.533 130 S N -0.090 115.553 115.700 -0.095 0.000 2.543 130 S HA 0.493 4.963 4.470 -0.000 0.000 0.274 130 S C -1.826 172.734 174.600 -0.067 0.000 1.149 130 S CA -0.634 57.531 58.200 -0.059 0.000 0.866 130 S CB 1.433 64.607 63.200 -0.044 0.000 1.111 130 S HN -0.182 nan 8.310 nan 0.000 0.457 131 V N 2.623 122.501 119.914 -0.059 0.000 2.577 131 V HA 0.920 5.040 4.120 -0.000 0.000 0.303 131 V C -0.033 175.976 176.094 -0.142 0.000 1.042 131 V CA -0.198 62.025 62.300 -0.128 0.000 0.872 131 V CB 1.257 33.016 31.823 -0.107 0.000 0.998 131 V HN 1.199 nan 8.190 nan 0.000 0.423 132 A N 4.398 127.061 122.820 -0.263 0.000 2.435 132 A HA 0.970 5.290 4.320 -0.000 0.000 0.304 132 A C -1.480 175.897 177.584 -0.346 0.000 1.064 132 A CA -0.413 51.532 52.037 -0.153 0.000 0.727 132 A CB 1.360 20.332 19.000 -0.046 0.000 1.284 132 A HN 0.591 nan 8.150 nan 0.000 0.415 133 F N 1.399 121.355 119.950 0.010 0.000 2.467 133 F HA 0.602 5.128 4.527 -0.000 0.000 0.336 133 F C -0.153 175.650 175.800 0.005 0.000 1.123 133 F CA -0.329 57.678 58.000 0.012 0.000 0.964 133 F CB 2.095 41.105 39.000 0.016 0.000 1.136 133 F HN 0.499 nan 8.300 nan 0.000 0.447 134 D N 0.000 120.482 120.400 0.137 0.000 6.856 134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 134 D CA 0.000 54.046 54.000 0.077 0.000 0.868 134 D CB 0.000 40.818 40.800 0.030 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683