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 3jvk_1_A DATA FIRST_RESID 39 DATA SEQUENCE AMGSTNPPPP ETSNPNKPKR QTNQLQYLLR VVLKTLWKHQ FAWPFQQPVD DATA SEQUENCE AVKLNLPDYY KIIKTPMDMG TIKKRLENNY YWNAQECIQD FNTMFTNCYI DATA SEQUENCE YNKPGDDIVL MAEALEKLFL QKINELPT 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.595 177.584 0.018 0.000 1.274 39 A CA 0.000 52.049 52.037 0.020 0.000 0.836 39 A CB 0.000 19.017 19.000 0.028 0.000 0.831 40 M N -0.723 118.886 119.600 0.014 0.000 4.023 40 M HA 0.505 5.132 4.480 0.246 0.000 0.157 40 M C 1.219 177.526 176.300 0.011 0.000 1.528 40 M CA 1.539 56.846 55.300 0.011 0.000 1.090 40 M CB -2.582 30.024 32.600 0.011 0.000 1.344 40 M HN 2.554 nan 8.290 nan 0.000 0.221 41 G N 1.339 110.144 108.800 0.009 0.000 2.189 41 G HA2 0.196 4.304 3.960 0.246 0.000 0.267 41 G HA3 0.196 4.304 3.960 0.246 0.000 0.267 41 G C 0.948 175.854 174.900 0.011 0.000 0.975 41 G CA 1.446 46.550 45.100 0.008 0.000 0.644 41 G HN 3.181 nan 8.290 nan 0.000 0.537 42 S N 0.262 115.971 115.700 0.016 0.000 2.549 42 S HA 0.639 5.257 4.470 0.246 0.000 0.279 42 S C 0.315 174.925 174.600 0.017 0.000 1.321 42 S CA 0.819 59.033 58.200 0.024 0.000 1.054 42 S CB 1.696 64.916 63.200 0.033 0.000 0.899 42 S HN 1.582 nan 8.310 nan 0.000 0.497 43 T N 0.076 114.639 114.554 0.015 0.000 2.865 43 T HA 0.552 5.050 4.350 0.246 0.000 0.294 43 T C -0.929 173.765 174.700 -0.010 0.000 1.119 43 T CA -1.165 60.933 62.100 -0.004 0.000 1.007 43 T CB 1.035 69.890 68.868 -0.022 0.000 1.225 43 T HN 0.595 nan 8.240 nan 0.000 0.515 44 N N 2.094 120.765 118.700 -0.048 0.000 2.492 44 N HA 0.519 5.407 4.740 0.246 0.000 0.289 44 N C -2.286 173.083 175.510 -0.235 0.000 1.133 44 N CA -1.335 51.634 53.050 -0.135 0.000 0.961 44 N CB 0.886 39.326 38.487 -0.079 0.000 1.186 44 N HN 0.586 nan 8.380 nan 0.000 0.493 45 P HA 0.194 nan 4.420 nan 0.000 0.271 45 P C -2.486 174.672 177.300 -0.236 0.000 1.244 45 P CA -0.676 62.221 63.100 -0.338 0.000 0.793 45 P CB -0.586 30.825 31.700 -0.482 0.000 0.984 46 P HA 0.210 nan 4.420 nan 0.000 0.271 46 P C -2.184 175.044 177.300 -0.120 0.000 1.218 46 P CA -1.072 61.959 63.100 -0.115 0.000 0.780 46 P CB -0.767 30.884 31.700 -0.081 0.000 0.901 47 P HA 0.278 nan 4.420 nan 0.000 0.273 47 P C -2.455 174.800 177.300 -0.076 0.000 1.250 47 P CA -1.324 61.727 63.100 -0.082 0.000 0.793 47 P CB -1.149 30.512 31.700 -0.064 0.000 1.011 48 P HA 0.079 nan 4.420 nan 0.000 0.269 48 P C -0.026 177.201 177.300 -0.121 0.000 1.209 48 P CA -0.028 63.022 63.100 -0.083 0.000 0.776 48 P CB 0.152 31.801 31.700 -0.084 0.000 0.876 49 E N 0.219 120.347 120.200 -0.121 0.000 2.415 49 E HA 0.070 4.568 4.350 0.246 0.000 0.262 49 E C -0.170 176.235 176.600 -0.325 0.000 1.038 49 E CA -0.140 56.173 56.400 -0.144 0.000 0.921 49 E CB 0.076 29.749 29.700 -0.046 0.000 0.950 49 E HN 0.500 nan 8.360 nan 0.000 0.438 50 T N -0.777 113.606 114.554 -0.285 0.000 3.043 50 T HA 0.174 4.672 4.350 0.246 0.000 0.272 50 T C 0.110 174.669 174.700 -0.235 0.000 0.990 50 T CA -0.017 61.839 62.100 -0.407 0.000 0.897 50 T CB 0.053 68.778 68.868 -0.240 0.000 1.111 50 T HN 0.486 nan 8.240 nan 0.000 0.529 51 S N 1.077 116.747 115.700 -0.051 0.000 2.541 51 S HA 0.717 5.335 4.470 0.246 0.000 0.271 51 S C -1.564 173.133 174.600 0.163 0.000 1.133 51 S CA -0.866 57.404 58.200 0.118 0.000 0.876 51 S CB 2.058 65.285 63.200 0.045 0.000 1.105 51 S HN 0.113 nan 8.310 nan 0.000 0.470 52 N N 1.584 120.391 118.700 0.179 0.000 2.701 52 N HA 0.402 5.290 4.740 0.246 0.000 0.258 52 N C -2.641 172.887 175.510 0.030 0.000 1.262 52 N CA -1.718 51.390 53.050 0.097 0.000 0.780 52 N CB 1.688 40.242 38.487 0.112 0.000 1.380 52 N HN 0.281 nan 8.380 nan 0.000 0.548 53 P HA -0.021 nan 4.420 nan 0.000 0.220 53 P C 0.374 177.672 177.300 -0.003 0.000 1.144 53 P CA 1.052 64.159 63.100 0.010 0.000 0.800 53 P CB 0.383 32.089 31.700 0.010 0.000 0.772 54 N N -1.028 117.665 118.700 -0.011 0.000 2.322 54 N HA 0.004 4.892 4.740 0.246 0.000 0.194 54 N C 0.423 175.904 175.510 -0.048 0.000 1.126 54 N CA 0.285 53.321 53.050 -0.024 0.000 0.845 54 N CB -0.047 38.428 38.487 -0.020 0.000 0.976 54 N HN 0.236 nan 8.380 nan 0.000 0.475 55 K N 1.910 122.270 120.400 -0.067 0.000 2.211 55 K HA 0.310 4.778 4.320 0.246 0.000 0.275 55 K C -2.688 173.857 176.600 -0.091 0.000 1.024 55 K CA -1.808 54.408 56.287 -0.119 0.000 0.887 55 K CB 1.103 33.471 32.500 -0.220 0.000 1.084 55 K HN -0.189 nan 8.250 nan 0.000 0.463 56 P HA 0.023 nan 4.420 nan 0.000 0.265 56 P C -1.213 176.225 177.300 0.231 0.000 1.193 56 P CA 0.058 63.165 63.100 0.012 0.000 0.765 56 P CB 0.562 32.104 31.700 -0.263 0.000 0.823 57 K N 3.304 123.912 120.400 0.346 0.000 2.385 57 K HA 0.617 5.084 4.320 0.246 0.000 0.248 57 K C -0.060 176.657 176.600 0.194 0.000 0.955 57 K CA -0.649 55.787 56.287 0.249 0.000 0.816 57 K CB 2.837 35.398 32.500 0.103 0.000 1.250 57 K HN 0.395 nan 8.250 nan 0.000 0.434 58 R N 0.626 121.130 120.500 0.006 0.000 2.739 58 R HA 0.315 4.803 4.340 0.246 0.000 0.271 58 R C -0.798 175.451 176.300 -0.085 0.000 1.010 58 R CA -0.728 55.260 56.100 -0.186 0.000 0.897 58 R CB 2.205 32.158 30.300 -0.578 0.000 1.236 58 R HN 0.449 nan 8.270 nan 0.000 0.466 59 Q N 1.759 121.509 119.800 -0.084 0.000 2.626 59 Q HA 0.182 4.669 4.340 0.246 0.000 0.239 59 Q C -0.437 175.531 176.000 -0.054 0.000 1.101 59 Q CA -0.363 55.420 55.803 -0.034 0.000 0.918 59 Q CB 1.564 30.294 28.738 -0.013 0.000 1.151 59 Q HN 0.634 nan 8.270 nan 0.000 0.531 60 T N -2.002 112.516 114.554 -0.061 0.000 2.847 60 T HA 0.091 4.588 4.350 0.246 0.000 0.279 60 T C 1.171 175.860 174.700 -0.017 0.000 0.984 60 T CA -0.421 61.639 62.100 -0.067 0.000 0.988 60 T CB 0.787 69.599 68.868 -0.095 0.000 1.040 60 T HN 0.564 nan 8.240 nan 0.000 0.528 61 N N 0.822 119.509 118.700 -0.020 0.000 2.149 61 N HA -0.218 4.669 4.740 0.246 0.000 0.188 61 N C 1.737 177.267 175.510 0.033 0.000 1.019 61 N CA 1.339 54.390 53.050 0.003 0.000 0.857 61 N CB -0.505 37.970 38.487 -0.019 0.000 0.997 61 N HN 0.738 nan 8.380 nan 0.000 0.426 62 Q N -0.257 119.553 119.800 0.016 0.000 2.230 62 Q HA 0.087 4.575 4.340 0.246 0.000 0.202 62 Q C 1.968 178.035 176.000 0.112 0.000 0.963 62 Q CA 0.772 56.605 55.803 0.050 0.000 0.866 62 Q CB -0.028 28.715 28.738 0.008 0.000 0.931 62 Q HN 0.481 nan 8.270 nan 0.000 0.452 63 L N 0.197 121.468 121.223 0.079 0.000 2.179 63 L HA -0.153 4.335 4.340 0.246 0.000 0.208 63 L C 2.334 179.274 176.870 0.118 0.000 1.096 63 L CA 0.884 55.787 54.840 0.104 0.000 0.779 63 L CB -0.151 41.968 42.059 0.100 0.000 0.922 63 L HN 0.223 nan 8.230 nan 0.000 0.443 64 Q N -1.005 118.855 119.800 0.100 0.000 2.079 64 Q HA -0.256 4.232 4.340 0.246 0.000 0.200 64 Q C 2.091 178.164 176.000 0.123 0.000 0.974 64 Q CA 1.914 57.773 55.803 0.093 0.000 0.840 64 Q CB -0.257 28.524 28.738 0.072 0.000 0.898 64 Q HN 0.455 nan 8.270 nan 0.000 0.430 65 Y N 1.202 121.515 120.300 0.021 0.000 2.181 65 Y HA -0.218 4.484 4.550 0.253 0.000 0.288 65 Y C 1.831 177.754 175.900 0.039 0.000 1.146 65 Y CA 1.242 59.353 58.100 0.019 0.000 1.164 65 Y CB -0.175 38.285 38.460 -0.000 0.000 0.982 65 Y HN 0.017 nan 8.280 nan 0.000 0.515 66 L N -0.659 120.648 121.223 0.139 0.000 2.081 66 L HA -0.246 4.241 4.340 0.246 0.000 0.212 66 L C 2.332 179.239 176.870 0.062 0.000 1.080 66 L CA 1.311 56.201 54.840 0.084 0.000 0.754 66 L CB -0.580 41.587 42.059 0.181 0.000 0.893 66 L HN 0.369 nan 8.230 nan 0.000 0.433 67 L N -0.641 120.620 121.223 0.063 0.000 2.102 67 L HA -0.093 4.395 4.340 0.246 0.000 0.202 67 L C 2.608 179.471 176.870 -0.011 0.000 1.076 67 L CA 1.512 56.383 54.840 0.051 0.000 0.761 67 L CB -0.555 41.536 42.059 0.053 0.000 0.921 67 L HN 0.058 nan 8.230 nan 0.000 0.444 68 R N -1.281 119.195 120.500 -0.039 0.000 2.090 68 R HA -0.046 4.442 4.340 0.246 0.000 0.228 68 R C 1.765 177.990 176.300 -0.125 0.000 1.110 68 R CA 1.692 57.758 56.100 -0.056 0.000 0.973 68 R CB 0.087 30.378 30.300 -0.016 0.000 0.869 68 R HN 0.351 nan 8.270 nan 0.000 0.440 69 V N -0.936 118.795 119.914 -0.305 0.000 2.635 69 V HA -0.065 4.203 4.120 0.246 0.000 0.233 69 V C 2.091 178.014 176.094 -0.284 0.000 1.097 69 V CA 0.683 62.741 62.300 -0.404 0.000 1.134 69 V CB 0.185 31.455 31.823 -0.921 0.000 0.841 69 V HN 0.048 nan 8.190 nan 0.000 0.496 70 V N 0.278 119.975 119.914 -0.362 0.000 2.407 70 V HA -0.198 4.070 4.120 0.246 0.000 0.248 70 V C 2.270 178.390 176.094 0.044 0.000 1.055 70 V CA 2.170 64.377 62.300 -0.156 0.000 1.049 70 V CB -0.431 31.299 31.823 -0.156 0.000 0.662 70 V HN 0.479 nan 8.190 nan 0.000 0.455 71 L N 0.844 122.141 121.223 0.123 0.000 2.168 71 L HA 0.093 4.581 4.340 0.246 0.000 0.203 71 L C 2.628 179.632 176.870 0.224 0.000 1.078 71 L CA 2.337 57.340 54.840 0.271 0.000 0.780 71 L CB -0.855 41.359 42.059 0.259 0.000 0.939 71 L HN 0.237 nan 8.230 nan 0.000 0.451 72 K N -1.165 119.300 120.400 0.107 0.000 2.152 72 K HA -0.135 4.332 4.320 0.246 0.000 0.206 72 K C 1.944 178.647 176.600 0.172 0.000 1.048 72 K CA 2.197 58.554 56.287 0.116 0.000 0.933 72 K CB -1.876 30.648 32.500 0.040 0.000 0.721 72 K HN 0.552 nan 8.250 nan 0.000 0.447 73 T N 1.096 115.726 114.554 0.128 0.000 2.770 73 T HA 0.058 4.556 4.350 0.246 0.000 0.263 73 T C 1.929 176.746 174.700 0.195 0.000 1.039 73 T CA 1.264 63.439 62.100 0.126 0.000 1.142 73 T CB -0.174 68.731 68.868 0.063 0.000 0.868 73 T HN 0.377 nan 8.240 nan 0.000 0.435 74 L N -0.446 120.909 121.223 0.221 0.000 2.240 74 L HA 0.034 4.522 4.340 0.246 0.000 0.211 74 L C 2.470 179.522 176.870 0.303 0.000 1.106 74 L CA 0.891 55.871 54.840 0.233 0.000 0.793 74 L CB -0.598 41.602 42.059 0.235 0.000 0.927 74 L HN 0.456 nan 8.230 nan 0.000 0.446 75 W N 2.419 123.813 121.300 0.158 0.000 2.381 75 W HA -0.174 4.717 4.660 0.385 0.000 0.301 75 W C 2.110 178.725 176.519 0.160 0.000 1.205 75 W CA 1.331 58.768 57.345 0.153 0.000 1.285 75 W CB 0.068 29.600 29.460 0.120 0.000 1.133 75 W HN 0.118 nan 8.180 nan 0.000 0.521 76 K N -0.755 119.846 120.400 0.334 0.000 2.288 76 K HA -0.149 4.319 4.320 0.246 0.000 0.201 76 K C 1.098 177.787 176.600 0.147 0.000 1.048 76 K CA 0.306 56.719 56.287 0.210 0.000 0.956 76 K CB -0.510 32.099 32.500 0.182 0.000 0.746 76 K HN -0.025 nan 8.250 nan 0.000 0.461 77 H N 1.998 121.110 119.070 0.070 0.000 3.038 77 H HA -0.097 4.591 4.556 0.219 0.000 0.338 77 H C 1.120 176.461 175.328 0.022 0.000 1.041 77 H CA 0.903 56.963 56.048 0.020 0.000 1.394 77 H CB 0.961 30.741 29.762 0.029 0.000 1.357 77 H HN 0.274 nan 8.280 nan 0.000 0.600 78 Q N 3.075 122.661 119.800 -0.355 0.000 2.248 78 Q HA -0.156 4.331 4.340 0.246 0.000 0.208 78 Q C 0.373 176.577 176.000 0.340 0.000 0.984 78 Q CA 1.679 57.405 55.803 -0.128 0.000 0.875 78 Q CB -0.069 28.402 28.738 -0.445 0.000 0.910 78 Q HN 0.423 nan 8.270 nan 0.000 0.433 79 F N -0.142 120.085 119.950 0.462 0.000 2.641 79 F HA 0.507 5.159 4.527 0.208 0.000 0.302 79 F C 1.781 177.643 175.800 0.103 0.000 1.098 79 F CA -0.862 57.294 58.000 0.261 0.000 1.318 79 F CB -0.231 38.927 39.000 0.262 0.000 1.035 79 F HN 0.184 nan 8.300 nan 0.000 0.551 80 A N 1.189 124.196 122.820 0.310 0.000 2.015 80 A HA -0.130 4.337 4.320 0.246 0.000 0.219 80 A C 2.095 179.691 177.584 0.019 0.000 1.163 80 A CA 1.155 53.280 52.037 0.147 0.000 0.646 80 A CB -1.132 17.877 19.000 0.014 0.000 0.806 80 A HN 0.627 nan 8.150 nan 0.000 0.448 81 W N 0.338 121.653 121.300 0.026 0.000 2.342 81 W HA -0.084 4.560 4.660 -0.027 0.000 0.297 81 W C -1.501 174.915 176.519 -0.171 0.000 1.213 81 W CA 1.422 58.703 57.345 -0.106 0.000 1.251 81 W CB -2.303 27.115 29.460 -0.069 0.000 1.136 81 W HN 0.274 nan 8.180 nan 0.000 0.526 82 P HA -0.120 nan 4.420 nan 0.000 0.225 82 P C 0.832 177.634 177.300 -0.830 0.000 1.148 82 P CA 1.524 64.093 63.100 -0.885 0.000 0.779 82 P CB -0.579 30.237 31.700 -1.474 0.000 0.780 83 F N -1.783 118.022 119.950 -0.242 0.000 2.682 83 F HA 0.250 4.906 4.527 0.215 0.000 0.308 83 F C 1.939 177.638 175.800 -0.169 0.000 1.093 83 F CA 0.036 57.921 58.000 -0.192 0.000 1.244 83 F CB -0.468 38.429 39.000 -0.171 0.000 1.052 83 F HN -0.167 nan 8.300 nan 0.000 0.573 84 Q N 0.720 120.449 119.800 -0.120 0.000 2.444 84 Q HA 0.011 4.499 4.340 0.246 0.000 0.206 84 Q C 0.315 176.329 176.000 0.023 0.000 0.948 84 Q CA 0.385 56.045 55.803 -0.237 0.000 0.946 84 Q CB 0.265 28.644 28.738 -0.599 0.000 1.027 84 Q HN 0.347 nan 8.270 nan 0.000 0.513 85 Q N -1.229 118.572 119.800 0.002 0.000 2.534 85 Q HA 0.443 4.931 4.340 0.246 0.000 0.290 85 Q C -3.081 172.905 176.000 -0.023 0.000 0.991 85 Q CA -2.765 53.051 55.803 0.021 0.000 0.783 85 Q CB 0.376 29.122 28.738 0.014 0.000 1.470 85 Q HN -0.253 nan 8.270 nan 0.000 0.406 86 P HA 0.023 nan 4.420 nan 0.000 0.265 86 P C -0.192 177.070 177.300 -0.064 0.000 1.187 86 P CA -0.213 62.880 63.100 -0.012 0.000 0.766 86 P CB 0.344 32.055 31.700 0.018 0.000 0.820 87 V N 3.550 123.376 119.914 -0.148 0.000 2.506 87 V HA -0.098 4.169 4.120 0.246 0.000 0.296 87 V C 0.970 176.969 176.094 -0.158 0.000 1.004 87 V CA 0.831 62.927 62.300 -0.340 0.000 1.150 87 V CB -0.532 30.733 31.823 -0.931 0.000 0.911 87 V HN 0.552 nan 8.190 nan 0.000 0.476 88 D N 4.843 125.158 120.400 -0.141 0.000 2.453 88 D HA 0.371 5.159 4.640 0.246 0.000 0.223 88 D C 0.879 177.133 176.300 -0.076 0.000 1.183 88 D CA 0.194 54.163 54.000 -0.052 0.000 0.933 88 D CB 1.374 42.149 40.800 -0.042 0.000 1.038 88 D HN 0.600 nan 8.370 nan 0.000 0.513 89 A N 3.131 125.940 122.820 -0.017 0.000 2.066 89 A HA -0.063 4.405 4.320 0.246 0.000 0.218 89 A C 2.164 179.757 177.584 0.015 0.000 1.157 89 A CA 0.623 52.637 52.037 -0.038 0.000 0.670 89 A CB -0.014 19.036 19.000 0.084 0.000 0.804 89 A HN 0.465 nan 8.150 nan 0.000 0.453 90 V N 0.105 120.039 119.914 0.033 0.000 2.270 90 V HA -0.234 4.034 4.120 0.246 0.000 0.245 90 V C 2.515 178.613 176.094 0.007 0.000 1.043 90 V CA 2.329 64.644 62.300 0.025 0.000 1.014 90 V CB -0.555 31.281 31.823 0.022 0.000 0.645 90 V HN 0.648 nan 8.190 nan 0.000 0.447 91 K N -0.157 120.240 120.400 -0.005 0.000 2.025 91 K HA -0.076 4.392 4.320 0.246 0.000 0.207 91 K C 1.933 178.526 176.600 -0.012 0.000 1.049 91 K CA 1.390 57.671 56.287 -0.009 0.000 0.933 91 K CB -0.164 32.327 32.500 -0.015 0.000 0.714 91 K HN 0.367 nan 8.250 nan 0.000 0.438 92 L N 1.203 122.410 121.223 -0.026 0.000 2.610 92 L HA -0.026 4.462 4.340 0.246 0.000 0.232 92 L C 0.278 177.144 176.870 -0.005 0.000 1.149 92 L CA -0.119 54.705 54.840 -0.027 0.000 0.872 92 L CB -0.572 41.443 42.059 -0.072 0.000 0.992 92 L HN 0.368 nan 8.230 nan 0.000 0.447 93 N N 1.349 120.052 118.700 0.004 0.000 2.688 93 N HA -0.220 4.668 4.740 0.246 0.000 0.258 93 N C -0.731 174.804 175.510 0.042 0.000 1.016 93 N CA 0.613 53.677 53.050 0.023 0.000 0.747 93 N CB -1.047 37.454 38.487 0.023 0.000 0.895 93 N HN 0.321 nan 8.380 nan 0.000 0.543 94 L N 1.115 122.362 121.223 0.039 0.000 2.556 94 L HA 0.323 4.811 4.340 0.246 0.000 0.243 94 L C -1.337 175.586 176.870 0.089 0.000 1.331 94 L CA -1.325 53.561 54.840 0.077 0.000 0.927 94 L CB 1.283 43.343 42.059 0.003 0.000 1.219 94 L HN 0.058 nan 8.230 nan 0.000 0.490 95 P HA -0.107 nan 4.420 nan 0.000 0.229 95 P C 0.545 177.914 177.300 0.114 0.000 1.160 95 P CA 0.850 64.010 63.100 0.100 0.000 0.777 95 P CB 0.192 31.938 31.700 0.076 0.000 0.814 96 D N -2.063 118.418 120.400 0.136 0.000 2.339 96 D HA -0.134 4.654 4.640 0.246 0.000 0.217 96 D C 1.790 178.153 176.300 0.106 0.000 1.050 96 D CA -0.257 53.826 54.000 0.138 0.000 0.856 96 D CB -1.170 39.726 40.800 0.159 0.000 0.922 96 D HN 0.115 nan 8.370 nan 0.000 0.518 97 Y N 1.017 121.243 120.300 -0.123 0.000 2.081 97 Y HA -0.272 4.429 4.550 0.251 0.000 0.280 97 Y C 1.145 176.814 175.900 -0.385 0.000 1.163 97 Y CA 1.796 59.569 58.100 -0.545 0.000 1.135 97 Y CB -0.294 37.626 38.460 -0.900 0.000 0.970 97 Y HN -0.100 nan 8.280 nan 0.000 0.498 98 Y N -0.958 119.328 120.300 -0.023 0.000 2.466 98 Y HA 0.068 4.765 4.550 0.244 0.000 0.272 98 Y C 2.287 178.161 175.900 -0.043 0.000 1.169 98 Y CA 0.382 58.461 58.100 -0.035 0.000 1.285 98 Y CB -0.288 38.206 38.460 0.057 0.000 1.078 98 Y HN -0.121 nan 8.280 nan 0.000 0.523 99 K N 0.094 120.533 120.400 0.064 0.000 2.116 99 K HA 0.061 4.529 4.320 0.246 0.000 0.203 99 K C 1.691 178.289 176.600 -0.004 0.000 1.052 99 K CA 1.065 57.377 56.287 0.041 0.000 0.952 99 K CB -0.455 32.075 32.500 0.050 0.000 0.729 99 K HN 0.473 nan 8.250 nan 0.000 0.446 100 I N 0.174 120.708 120.570 -0.061 0.000 2.585 100 I HA 0.126 4.444 4.170 0.246 0.000 0.254 100 I C 0.546 176.584 176.117 -0.131 0.000 1.129 100 I CA 0.480 61.740 61.300 -0.067 0.000 1.455 100 I CB 0.294 38.295 38.000 0.002 0.000 1.111 100 I HN 0.090 nan 8.210 nan 0.000 0.433 101 I N 2.178 122.574 120.570 -0.289 0.000 2.306 101 I HA 0.148 4.466 4.170 0.246 0.000 0.288 101 I C 0.524 176.622 176.117 -0.033 0.000 1.036 101 I CA -0.060 61.084 61.300 -0.260 0.000 1.221 101 I CB 1.123 38.742 38.000 -0.635 0.000 1.385 101 I HN 0.122 nan 8.210 nan 0.000 0.472 102 K N 3.043 123.450 120.400 0.012 0.000 2.354 102 K HA 0.122 4.590 4.320 0.246 0.000 0.194 102 K C 0.649 177.287 176.600 0.063 0.000 1.038 102 K CA 0.441 56.762 56.287 0.055 0.000 1.052 102 K CB 0.458 32.977 32.500 0.031 0.000 0.861 102 K HN 0.651 nan 8.250 nan 0.000 0.535 103 T N 0.803 115.391 114.554 0.056 0.000 3.241 103 T HA 0.375 4.872 4.350 0.246 0.000 0.387 103 T C -2.890 171.854 174.700 0.073 0.000 1.451 103 T CA -2.178 59.957 62.100 0.057 0.000 1.363 103 T CB 1.498 70.391 68.868 0.041 0.000 1.074 103 T HN -0.208 nan 8.240 nan 0.000 0.598 104 P HA 0.626 nan 4.420 nan 0.000 0.275 104 P C -0.652 176.694 177.300 0.076 0.000 1.228 104 P CA -0.641 62.563 63.100 0.174 0.000 0.786 104 P CB 0.701 32.624 31.700 0.371 0.000 0.927 105 M N 2.201 121.824 119.600 0.039 0.000 2.471 105 M HA 0.400 5.027 4.480 0.246 0.000 0.284 105 M C -2.099 174.164 176.300 -0.061 0.000 1.203 105 M CA -0.256 55.022 55.300 -0.038 0.000 0.915 105 M CB 2.123 34.673 32.600 -0.083 0.000 1.734 105 M HN 0.491 nan 8.290 nan 0.000 0.485 106 D N 3.081 123.428 120.400 -0.088 0.000 2.596 106 D HA 0.302 5.089 4.640 0.246 0.000 0.262 106 D C -0.217 176.026 176.300 -0.094 0.000 1.210 106 D CA -0.542 53.419 54.000 -0.064 0.000 0.873 106 D CB 1.214 42.008 40.800 -0.011 0.000 1.408 106 D HN 0.746 nan 8.370 nan 0.000 0.441 107 M N 0.256 119.851 119.600 -0.009 0.000 2.492 107 M HA 0.069 4.697 4.480 0.246 0.000 0.262 107 M C 1.907 178.374 176.300 0.279 0.000 1.090 107 M CA 1.213 56.551 55.300 0.063 0.000 1.110 107 M CB -0.099 32.635 32.600 0.223 0.000 1.407 107 M HN 0.697 nan 8.290 nan 0.000 0.470 108 G N 0.027 109.007 108.800 0.300 0.000 2.421 108 G HA2 -0.195 3.913 3.960 0.246 0.000 0.216 108 G HA3 -0.195 3.913 3.960 0.246 0.000 0.216 108 G C 1.383 176.319 174.900 0.061 0.000 1.171 108 G CA 1.472 46.743 45.100 0.285 0.000 0.775 108 G HN 0.337 nan 8.290 nan 0.000 0.543 109 T N 1.486 116.037 114.554 -0.004 0.000 2.652 109 T HA -0.095 4.402 4.350 0.246 0.000 0.267 109 T C 2.399 177.024 174.700 -0.125 0.000 1.039 109 T CA 1.219 63.265 62.100 -0.089 0.000 1.153 109 T CB -0.221 68.585 68.868 -0.103 0.000 0.863 109 T HN 0.248 nan 8.240 nan 0.000 0.428 110 I N 0.832 121.325 120.570 -0.127 0.000 2.208 110 I HA -0.210 4.108 4.170 0.246 0.000 0.245 110 I C 2.637 178.727 176.117 -0.044 0.000 1.097 110 I CA 1.391 62.619 61.300 -0.119 0.000 1.363 110 I CB -0.353 37.399 38.000 -0.414 0.000 1.051 110 I HN 0.211 nan 8.210 nan 0.000 0.413 111 K N 1.604 121.965 120.400 -0.066 0.000 2.026 111 K HA -0.243 4.224 4.320 0.246 0.000 0.208 111 K C 2.537 179.071 176.600 -0.109 0.000 1.048 111 K CA 2.225 58.445 56.287 -0.112 0.000 0.929 111 K CB -0.155 32.164 32.500 -0.301 0.000 0.713 111 K HN 0.204 nan 8.250 nan 0.000 0.439 112 K N 1.386 121.715 120.400 -0.118 0.000 2.097 112 K HA -0.152 4.316 4.320 0.246 0.000 0.206 112 K C 2.086 178.609 176.600 -0.128 0.000 1.049 112 K CA 1.789 58.006 56.287 -0.116 0.000 0.933 112 K CB -0.631 31.801 32.500 -0.113 0.000 0.717 112 K HN 0.324 nan 8.250 nan 0.000 0.442 113 R N -0.406 119.985 120.500 -0.181 0.000 2.092 113 R HA 0.107 4.594 4.340 0.246 0.000 0.231 113 R C 2.525 178.773 176.300 -0.088 0.000 1.119 113 R CA 1.398 57.330 56.100 -0.280 0.000 0.970 113 R CB -0.459 29.498 30.300 -0.571 0.000 0.864 113 R HN 0.382 nan 8.270 nan 0.000 0.440 114 L N 0.372 121.637 121.223 0.069 0.000 2.056 114 L HA -0.150 4.338 4.340 0.246 0.000 0.207 114 L C 2.114 179.027 176.870 0.072 0.000 1.078 114 L CA 1.382 56.326 54.840 0.175 0.000 0.749 114 L CB -0.254 41.921 42.059 0.193 0.000 0.901 114 L HN 0.198 nan 8.230 nan 0.000 0.433 115 E N 0.188 120.392 120.200 0.007 0.000 2.110 115 E HA -0.174 4.324 4.350 0.246 0.000 0.193 115 E C 1.184 177.781 176.600 -0.004 0.000 0.988 115 E CA 1.178 57.570 56.400 -0.013 0.000 0.804 115 E CB -0.096 29.573 29.700 -0.051 0.000 0.745 115 E HN 0.603 nan 8.360 nan 0.000 0.458 116 N N 0.832 119.527 118.700 -0.008 0.000 2.314 116 N HA 0.050 4.938 4.740 0.246 0.000 0.200 116 N C -0.818 174.714 175.510 0.037 0.000 1.135 116 N CA -0.144 52.910 53.050 0.006 0.000 0.835 116 N CB 0.081 38.563 38.487 -0.007 0.000 0.989 116 N HN 0.102 nan 8.380 nan 0.000 0.478 117 N N 0.439 119.169 118.700 0.051 0.000 2.705 117 N HA -0.278 4.610 4.740 0.246 0.000 0.255 117 N C 0.059 175.616 175.510 0.078 0.000 1.008 117 N CA 0.111 53.207 53.050 0.075 0.000 0.742 117 N CB -1.132 37.388 38.487 0.055 0.000 0.906 117 N HN 0.472 nan 8.380 nan 0.000 0.541 118 Y N 0.012 120.230 120.300 -0.136 0.000 2.395 118 Y HA 0.059 4.758 4.550 0.249 0.000 0.293 118 Y C 0.210 176.019 175.900 -0.151 0.000 1.123 118 Y CA 0.806 58.770 58.100 -0.226 0.000 1.227 118 Y CB 0.259 38.442 38.460 -0.461 0.000 1.012 118 Y HN 0.232 nan 8.280 nan 0.000 0.552 119 Y N -0.627 119.760 120.300 0.146 0.000 2.301 119 Y HA 0.013 4.709 4.550 0.243 0.000 0.325 119 Y C 1.158 177.139 175.900 0.136 0.000 1.203 119 Y CA -0.954 57.217 58.100 0.119 0.000 1.255 119 Y CB 0.266 38.827 38.460 0.167 0.000 1.232 119 Y HN 0.219 nan 8.280 nan 0.000 0.501 120 W N 2.714 124.099 121.300 0.142 0.000 2.539 120 W HA -0.033 4.774 4.660 0.246 0.000 0.281 120 W C -0.678 175.893 176.519 0.087 0.000 1.220 120 W CA 1.328 58.717 57.345 0.073 0.000 1.332 120 W CB 0.401 29.880 29.460 0.031 0.000 1.095 120 W HN 0.811 nan 8.180 nan 0.000 0.571 121 N N -1.994 116.821 118.700 0.192 0.000 2.825 121 N HA 0.328 5.216 4.740 0.246 0.000 0.253 121 N C 0.109 175.641 175.510 0.036 0.000 1.426 121 N CA 0.103 53.182 53.050 0.048 0.000 0.851 121 N CB 0.684 39.219 38.487 0.080 0.000 1.470 121 N HN -0.176 nan 8.380 nan 0.000 0.517 122 A N -0.497 122.326 122.820 0.004 0.000 1.972 122 A HA -0.073 4.395 4.320 0.246 0.000 0.219 122 A C 2.238 179.817 177.584 -0.008 0.000 1.169 122 A CA 2.655 54.685 52.037 -0.011 0.000 0.635 122 A CB -1.593 17.419 19.000 0.020 0.000 0.810 122 A HN 0.903 nan 8.150 nan 0.000 0.446 123 Q N -0.014 119.804 119.800 0.030 0.000 2.124 123 Q HA -0.230 4.257 4.340 0.246 0.000 0.202 123 Q C 1.787 177.813 176.000 0.043 0.000 0.977 123 Q CA 1.868 57.704 55.803 0.054 0.000 0.850 123 Q CB -0.879 27.902 28.738 0.072 0.000 0.901 123 Q HN 0.878 nan 8.270 nan 0.000 0.429 124 E N -0.625 119.590 120.200 0.026 0.000 2.118 124 E HA -0.130 4.368 4.350 0.246 0.000 0.195 124 E C 2.270 178.792 176.600 -0.130 0.000 0.992 124 E CA 1.195 57.622 56.400 0.046 0.000 0.804 124 E CB -0.339 29.496 29.700 0.226 0.000 0.741 124 E HN 0.758 nan 8.360 nan 0.000 0.458 125 C N 0.334 119.350 119.300 -0.473 0.000 2.476 125 C HA -0.039 4.569 4.460 0.246 0.000 0.278 125 C C 2.555 177.564 174.990 0.032 0.000 1.274 125 C CA 0.247 58.902 59.018 -0.604 0.000 1.713 125 C CB -0.826 26.491 27.740 -0.705 0.000 2.039 125 C HN 0.342 nan 8.230 nan 0.000 0.484 126 I N 1.090 121.762 120.570 0.170 0.000 2.208 126 I HA -0.227 4.091 4.170 0.246 0.000 0.245 126 I C 2.664 178.959 176.117 0.297 0.000 1.097 126 I CA 1.939 63.475 61.300 0.392 0.000 1.363 126 I CB -0.546 37.635 38.000 0.301 0.000 1.051 126 I HN 0.407 nan 8.210 nan 0.000 0.413 127 Q N 0.979 120.876 119.800 0.162 0.000 2.170 127 Q HA -0.233 4.254 4.340 0.246 0.000 0.203 127 Q C 1.624 177.674 176.000 0.084 0.000 0.976 127 Q CA 1.817 57.697 55.803 0.129 0.000 0.858 127 Q CB -0.222 28.580 28.738 0.107 0.000 0.907 127 Q HN 0.426 nan 8.270 nan 0.000 0.433 128 D N -0.845 119.584 120.400 0.048 0.000 2.117 128 D HA -0.127 4.661 4.640 0.246 0.000 0.198 128 D C 1.462 177.649 176.300 -0.189 0.000 0.982 128 D CA 0.904 54.876 54.000 -0.048 0.000 0.828 128 D CB -0.298 40.472 40.800 -0.050 0.000 0.967 128 D HN 0.275 nan 8.370 nan 0.000 0.464 129 F N 1.396 121.214 119.950 -0.221 0.000 2.126 129 F HA -0.136 4.532 4.527 0.235 0.000 0.299 129 F C 2.239 177.710 175.800 -0.549 0.000 1.096 129 F CA 0.933 58.599 58.000 -0.557 0.000 1.255 129 F CB -0.335 38.186 39.000 -0.797 0.000 0.997 129 F HN -0.040 nan 8.300 nan 0.000 0.479 130 N N -0.692 118.029 118.700 0.035 0.000 2.331 130 N HA -0.100 4.788 4.740 0.246 0.000 0.180 130 N C 1.817 177.348 175.510 0.034 0.000 1.019 130 N CA 1.495 54.626 53.050 0.134 0.000 0.881 130 N CB -0.600 38.013 38.487 0.209 0.000 0.972 130 N HN 0.228 nan 8.380 nan 0.000 0.435 131 T N 1.555 116.090 114.554 -0.031 0.000 2.737 131 T HA -0.073 4.424 4.350 0.246 0.000 0.265 131 T C 1.928 176.565 174.700 -0.105 0.000 1.038 131 T CA 0.795 62.875 62.100 -0.034 0.000 1.144 131 T CB -0.058 68.799 68.868 -0.019 0.000 0.866 131 T HN 0.232 nan 8.240 nan 0.000 0.434 132 M N 0.229 119.682 119.600 -0.245 0.000 2.080 132 M HA -0.114 4.514 4.480 0.246 0.000 0.260 132 M C 1.648 177.742 176.300 -0.344 0.000 1.068 132 M CA 1.905 57.015 55.300 -0.317 0.000 1.109 132 M CB -0.284 32.010 32.600 -0.510 0.000 1.342 132 M HN 0.193 nan 8.290 nan 0.000 0.405 133 F N 0.339 120.141 119.950 -0.247 0.000 2.146 133 F HA -0.123 4.544 4.527 0.235 0.000 0.298 133 F C 2.548 178.005 175.800 -0.571 0.000 1.096 133 F CA 1.725 59.426 58.000 -0.498 0.000 1.275 133 F CB -1.596 37.180 39.000 -0.373 0.000 1.008 133 F HN 0.171 nan 8.300 nan 0.000 0.480 134 T N -0.062 114.474 114.554 -0.030 0.000 2.777 134 T HA -0.154 4.343 4.350 0.246 0.000 0.266 134 T C 1.793 176.517 174.700 0.039 0.000 1.040 134 T CA 1.362 63.505 62.100 0.071 0.000 1.141 134 T CB -0.373 68.565 68.868 0.117 0.000 0.868 134 T HN 0.130 nan 8.240 nan 0.000 0.444 135 N N 0.867 119.570 118.700 0.005 0.000 2.094 135 N HA -0.117 4.770 4.740 0.246 0.000 0.191 135 N C 2.127 177.688 175.510 0.085 0.000 1.023 135 N CA 0.986 54.056 53.050 0.034 0.000 0.857 135 N CB -1.027 37.485 38.487 0.042 0.000 1.013 135 N HN 0.407 nan 8.380 nan 0.000 0.426 136 C N 0.389 119.712 119.300 0.038 0.000 2.453 136 C HA -0.103 4.504 4.460 0.246 0.000 0.277 136 C C 2.385 177.478 174.990 0.173 0.000 1.262 136 C CA 0.398 59.483 59.018 0.112 0.000 1.718 136 C CB -1.360 26.413 27.740 0.055 0.000 2.031 136 C HN 0.395 nan 8.230 nan 0.000 0.480 137 Y N 1.162 121.551 120.300 0.148 0.000 2.242 137 Y HA 0.011 4.709 4.550 0.247 0.000 0.291 137 Y C 2.313 178.254 175.900 0.069 0.000 1.137 137 Y CA 1.048 59.204 58.100 0.093 0.000 1.181 137 Y CB -1.051 37.455 38.460 0.077 0.000 0.989 137 Y HN 0.314 nan 8.280 nan 0.000 0.527 138 I N -1.386 119.307 120.570 0.204 0.000 2.142 138 I HA -0.368 3.950 4.170 0.246 0.000 0.240 138 I C 2.296 178.472 176.117 0.098 0.000 1.078 138 I CA 1.923 63.295 61.300 0.120 0.000 1.343 138 I CB -0.485 37.565 38.000 0.083 0.000 1.046 138 I HN 0.149 nan 8.210 nan 0.000 0.405 139 Y N 1.556 121.862 120.300 0.010 0.000 2.286 139 Y HA 0.010 4.707 4.550 0.245 0.000 0.293 139 Y C 1.465 177.382 175.900 0.028 0.000 1.124 139 Y CA 0.768 58.855 58.100 -0.021 0.000 1.178 139 Y CB 0.023 38.462 38.460 -0.034 0.000 1.010 139 Y HN 0.154 nan 8.280 nan 0.000 0.536 140 N N 0.341 119.072 118.700 0.052 0.000 2.538 140 N HA 0.406 5.293 4.740 0.246 0.000 0.292 140 N C -0.801 174.707 175.510 -0.003 0.000 1.262 140 N CA 0.154 53.205 53.050 0.000 0.000 0.976 140 N CB 0.581 39.149 38.487 0.135 0.000 1.161 140 N HN 0.042 nan 8.380 nan 0.000 0.598 141 K N 0.459 120.859 120.400 -0.001 0.000 2.375 141 K HA 0.552 5.020 4.320 0.246 0.000 0.249 141 K C -2.809 173.798 176.600 0.011 0.000 0.942 141 K CA -1.749 54.534 56.287 -0.007 0.000 0.806 141 K CB 0.468 32.946 32.500 -0.036 0.000 1.227 141 K HN 0.285 nan 8.250 nan 0.000 0.430 142 P HA 0.132 nan 4.420 nan 0.000 0.265 142 P C 1.082 178.377 177.300 -0.009 0.000 1.187 142 P CA 2.066 65.158 63.100 -0.014 0.000 0.766 142 P CB 0.758 32.438 31.700 -0.033 0.000 0.820 143 G N 1.741 110.537 108.800 -0.007 0.000 2.284 143 G HA2 -0.223 3.885 3.960 0.246 0.000 0.247 143 G HA3 -0.223 3.885 3.960 0.246 0.000 0.247 143 G C 0.057 174.956 174.900 -0.002 0.000 1.012 143 G CA -0.070 45.026 45.100 -0.006 0.000 0.618 143 G HN 0.531 nan 8.290 nan 0.000 0.521 144 D N 1.420 121.823 120.400 0.006 0.000 2.506 144 D HA 0.257 5.044 4.640 0.246 0.000 0.234 144 D C 1.355 177.651 176.300 -0.006 0.000 1.143 144 D CA 0.037 54.040 54.000 0.006 0.000 0.871 144 D CB 0.444 41.257 40.800 0.021 0.000 1.190 144 D HN 0.150 nan 8.370 nan 0.000 0.459 145 D N 1.210 121.594 120.400 -0.026 0.000 2.116 145 D HA -0.185 4.603 4.640 0.246 0.000 0.193 145 D C 1.979 178.222 176.300 -0.096 0.000 0.998 145 D CA 0.745 54.701 54.000 -0.074 0.000 0.836 145 D CB -0.075 40.684 40.800 -0.068 0.000 0.951 145 D HN 0.407 nan 8.370 nan 0.000 0.449 146 I N 0.250 120.789 120.570 -0.051 0.000 2.264 146 I HA -0.235 4.083 4.170 0.246 0.000 0.248 146 I C 2.098 178.275 176.117 0.099 0.000 1.111 146 I CA 0.862 62.146 61.300 -0.027 0.000 1.382 146 I CB 0.172 38.152 38.000 -0.034 0.000 1.060 146 I HN -0.158 nan 8.210 nan 0.000 0.418 147 V N 0.584 120.563 119.914 0.108 0.000 2.453 147 V HA -0.237 4.030 4.120 0.246 0.000 0.247 147 V C 2.319 178.497 176.094 0.140 0.000 1.048 147 V CA 1.730 64.151 62.300 0.201 0.000 1.049 147 V CB -0.619 31.312 31.823 0.180 0.000 0.672 147 V HN 0.402 nan 8.190 nan 0.000 0.457 148 L N -1.204 120.035 121.223 0.027 0.000 2.093 148 L HA -0.170 4.318 4.340 0.246 0.000 0.208 148 L C 2.566 179.413 176.870 -0.038 0.000 1.085 148 L CA 1.472 56.303 54.840 -0.015 0.000 0.755 148 L CB -0.611 41.406 42.059 -0.070 0.000 0.904 148 L HN 0.282 nan 8.230 nan 0.000 0.435 149 M N -0.104 119.416 119.600 -0.134 0.000 2.086 149 M HA -0.191 4.436 4.480 0.246 0.000 0.261 149 M C 2.626 178.971 176.300 0.074 0.000 1.067 149 M CA 1.990 57.241 55.300 -0.082 0.000 1.116 149 M CB -0.621 31.933 32.600 -0.077 0.000 1.348 149 M HN 0.362 nan 8.290 nan 0.000 0.407 150 A N 0.429 123.281 122.820 0.052 0.000 1.877 150 A HA -0.174 4.294 4.320 0.246 0.000 0.216 150 A C 1.901 179.414 177.584 -0.119 0.000 1.186 150 A CA 1.760 53.719 52.037 -0.128 0.000 0.620 150 A CB -0.755 18.214 19.000 -0.052 0.000 0.822 150 A HN 0.537 nan 8.150 nan 0.000 0.443 151 E N -0.146 120.090 120.200 0.059 0.000 2.058 151 E HA -0.158 4.340 4.350 0.246 0.000 0.194 151 E C 2.321 178.887 176.600 -0.056 0.000 0.997 151 E CA 1.067 57.464 56.400 -0.004 0.000 0.801 151 E CB -0.349 29.361 29.700 0.017 0.000 0.746 151 E HN 0.613 nan 8.360 nan 0.000 0.450 152 A N 1.178 124.017 122.820 0.033 0.000 1.908 152 A HA -0.198 4.270 4.320 0.246 0.000 0.218 152 A C 2.209 179.706 177.584 -0.144 0.000 1.181 152 A CA 1.273 53.337 52.037 0.046 0.000 0.627 152 A CB -0.683 18.503 19.000 0.311 0.000 0.818 152 A HN 0.147 nan 8.150 nan 0.000 0.445 153 L N -1.217 119.876 121.223 -0.216 0.000 2.056 153 L HA -0.166 4.322 4.340 0.246 0.000 0.207 153 L C 2.678 179.398 176.870 -0.249 0.000 1.078 153 L CA 1.696 56.382 54.840 -0.256 0.000 0.749 153 L CB -0.430 41.541 42.059 -0.146 0.000 0.901 153 L HN 0.567 nan 8.230 nan 0.000 0.433 154 E N 0.532 120.390 120.200 -0.571 0.000 2.077 154 E HA -0.284 4.214 4.350 0.246 0.000 0.193 154 E C 2.213 178.692 176.600 -0.202 0.000 0.989 154 E CA 1.142 57.120 56.400 -0.702 0.000 0.800 154 E CB 0.105 29.240 29.700 -0.943 0.000 0.746 154 E HN 0.269 nan 8.360 nan 0.000 0.452 155 K N 0.631 120.938 120.400 -0.155 0.000 2.044 155 K HA -0.196 4.272 4.320 0.246 0.000 0.210 155 K C 2.255 178.829 176.600 -0.044 0.000 1.049 155 K CA 1.320 57.563 56.287 -0.073 0.000 0.927 155 K CB -0.201 32.272 32.500 -0.046 0.000 0.713 155 K HN 0.222 nan 8.250 nan 0.000 0.443 156 L N 0.412 121.611 121.223 -0.041 0.000 2.027 156 L HA -0.153 4.335 4.340 0.246 0.000 0.206 156 L C 2.376 179.254 176.870 0.012 0.000 1.074 156 L CA 1.219 56.053 54.840 -0.010 0.000 0.745 156 L CB -0.456 41.590 42.059 -0.022 0.000 0.898 156 L HN 0.247 nan 8.230 nan 0.000 0.433 157 F N 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56.946 56.287 -0.015 0.000 0.960 160 K CB 0.011 32.471 32.500 -0.067 0.000 0.743 160 K HN 0.159 nan 8.250 nan 0.000 0.458 161 I N 1.279 121.744 120.570 -0.175 0.000 3.419 161 I HA -0.080 4.238 4.170 0.246 0.000 0.286 161 I C 1.662 177.698 176.117 -0.135 0.000 1.268 161 I CA 0.397 61.578 61.300 -0.197 0.000 1.414 161 I CB -0.479 37.186 38.000 -0.559 0.000 1.074 161 I HN 0.100 nan 8.210 nan 0.000 0.457 162 N N 0.859 119.489 118.700 -0.116 0.000 2.166 162 N HA -0.158 4.730 4.740 0.246 0.000 0.186 162 N C 1.246 176.700 175.510 -0.093 0.000 1.019 162 N CA 1.225 54.219 53.050 -0.093 0.000 0.856 162 N CB 0.170 38.614 38.487 -0.072 0.000 0.993 162 N HN 0.191 nan 8.380 nan 0.000 0.426 163 E N -0.139 120.009 120.200 -0.086 0.000 2.444 163 E HA 0.030 4.527 4.350 0.246 0.000 0.191 163 E C -0.342 176.028 176.600 -0.383 0.000 1.041 163 E CA -0.329 55.986 56.400 -0.142 0.000 0.883 163 E CB -0.124 29.552 29.700 -0.041 0.000 1.024 163 E HN 0.262 nan 8.360 nan 0.000 0.470 164 L N 4.485 125.494 121.223 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