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 3m5r_1_D DATA FIRST_RESID 83 DATA SEQUENCE SVPTSRYLSD MTLEEMSRDW FMLMPRQKII GPLCVRLDQA IMEKNIVLKA DATA SEQUENCE NFSVIFNRLE TLILLRAFTE EGAIVGEISP LPSLPGHTYE DVKNAVGVLI DATA SEQUENCE GGLEWNGNTV RVSENIQRFA W 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.625 174.600 0.041 0.000 1.055 83 S CA 0.000 58.227 58.200 0.045 0.000 1.107 83 S CB 0.000 63.242 63.200 0.070 0.000 0.593 84 V N 2.799 122.733 119.914 0.033 0.000 2.357 84 V HA 0.467 4.587 4.120 -0.001 0.000 0.284 84 V C -2.311 173.799 176.094 0.025 0.000 1.018 84 V CA -1.502 60.813 62.300 0.026 0.000 0.841 84 V CB 1.206 33.034 31.823 0.009 0.000 0.991 84 V HN 0.736 nan 8.190 nan 0.000 0.437 85 P HA 0.304 nan 4.420 nan 0.000 0.231 85 P C -0.278 177.007 177.300 -0.025 0.000 1.811 85 P CA 0.127 63.256 63.100 0.049 0.000 1.051 85 P CB 0.340 32.132 31.700 0.153 0.000 1.951 86 T N -0.069 114.446 114.554 -0.065 0.000 2.887 86 T HA 0.533 4.882 4.350 -0.001 0.000 0.292 86 T C -0.252 174.367 174.700 -0.135 0.000 1.087 86 T CA -0.458 61.587 62.100 -0.093 0.000 1.009 86 T CB 1.067 69.902 68.868 -0.055 0.000 1.203 86 T HN 0.178 nan 8.240 nan 0.000 0.518 87 S N 1.860 117.480 115.700 -0.133 0.000 2.601 87 S HA 0.580 5.050 4.470 -0.001 0.000 0.271 87 S C -0.213 174.331 174.600 -0.094 0.000 1.305 87 S CA -0.794 57.320 58.200 -0.143 0.000 1.022 87 S CB 0.481 63.614 63.200 -0.112 0.000 0.940 87 S HN 0.687 nan 8.310 nan 0.000 0.525 88 R N 0.649 121.082 120.500 -0.112 0.000 2.407 88 R HA 0.335 4.675 4.340 -0.001 0.000 0.303 88 R C -1.368 174.887 176.300 -0.075 0.000 0.981 88 R CA -0.669 55.380 56.100 -0.086 0.000 0.905 88 R CB 0.942 31.168 30.300 -0.124 0.000 1.099 88 R HN 0.750 nan 8.270 nan 0.000 0.459 89 Y N 3.493 123.686 120.300 -0.179 0.000 2.341 89 Y HA 0.332 4.882 4.550 -0.001 0.000 0.340 89 Y C -0.995 174.741 175.900 -0.273 0.000 0.997 89 Y CA -0.671 57.306 58.100 -0.205 0.000 1.149 89 Y CB 0.699 39.080 38.460 -0.132 0.000 1.171 89 Y HN 0.421 nan 8.280 nan 0.000 0.494 90 L N 6.280 126.966 121.223 -0.896 0.000 2.313 90 L HA 0.530 4.869 4.340 -0.001 0.000 0.283 90 L C -0.583 175.656 176.870 -1.051 0.000 1.013 90 L CA -0.765 53.528 54.840 -0.911 0.000 0.816 90 L CB 1.689 43.145 42.059 -1.006 0.000 1.236 90 L HN 0.737 nan 8.230 nan 0.000 0.419 91 S N -0.410 114.880 115.700 -0.684 0.000 2.707 91 S HA 0.348 4.818 4.470 -0.001 0.000 0.312 91 S C -0.263 174.207 174.600 -0.216 0.000 1.116 91 S CA -0.878 57.036 58.200 -0.478 0.000 1.078 91 S CB 1.677 64.648 63.200 -0.382 0.000 0.997 91 S HN 0.510 nan 8.310 nan 0.000 0.477 92 D N 2.264 122.589 120.400 -0.124 0.000 2.271 92 D HA 0.143 4.783 4.640 -0.001 0.000 0.206 92 D C 0.317 176.573 176.300 -0.074 0.000 0.967 92 D CA 1.009 54.971 54.000 -0.064 0.000 0.867 92 D CB 0.156 40.957 40.800 0.003 0.000 0.960 92 D HN 0.511 nan 8.370 nan 0.000 0.509 93 M N 0.753 120.328 119.600 -0.042 0.000 2.404 93 M HA 0.176 4.656 4.480 -0.001 0.000 0.338 93 M C 0.411 176.706 176.300 -0.009 0.000 1.150 93 M CA -0.509 54.773 55.300 -0.030 0.000 1.016 93 M CB 2.148 34.783 32.600 0.060 0.000 1.672 93 M HN -0.161 nan 8.290 nan 0.000 0.448 94 T N -0.472 114.070 114.554 -0.020 0.000 2.802 94 T HA 0.113 4.463 4.350 -0.001 0.000 0.305 94 T C 0.804 175.530 174.700 0.044 0.000 1.053 94 T CA -0.688 61.416 62.100 0.008 0.000 1.058 94 T CB 0.719 69.583 68.868 -0.007 0.000 0.988 94 T HN 0.657 nan 8.240 nan 0.000 0.539 95 L N 0.203 121.456 121.223 0.051 0.000 2.275 95 L HA 0.029 4.368 4.340 -0.001 0.000 0.215 95 L C 2.571 179.478 176.870 0.061 0.000 1.119 95 L CA 1.623 56.501 54.840 0.063 0.000 0.790 95 L CB -0.932 41.158 42.059 0.053 0.000 0.919 95 L HN 0.886 nan 8.230 nan 0.000 0.443 96 E N 0.086 120.316 120.200 0.050 0.000 2.047 96 E HA -0.262 4.088 4.350 -0.001 0.000 0.191 96 E C 1.966 178.612 176.600 0.077 0.000 0.987 96 E CA 1.477 57.910 56.400 0.056 0.000 0.799 96 E CB 0.005 29.729 29.700 0.041 0.000 0.752 96 E HN 0.671 nan 8.360 nan 0.000 0.449 97 E N 0.102 120.347 120.200 0.076 0.000 2.153 97 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 97 E C 2.121 178.817 176.600 0.160 0.000 0.988 97 E CA 1.455 57.934 56.400 0.132 0.000 0.811 97 E CB -0.136 29.608 29.700 0.075 0.000 0.746 97 E HN 0.324 nan 8.360 nan 0.000 0.466 98 M N -0.863 118.810 119.600 0.121 0.000 2.514 98 M HA 0.054 4.534 4.480 -0.001 0.000 0.258 98 M C 1.308 177.671 176.300 0.105 0.000 1.119 98 M CA 1.095 56.464 55.300 0.115 0.000 1.111 98 M CB 0.529 33.197 32.600 0.113 0.000 1.390 98 M HN -0.139 nan 8.290 nan 0.000 0.475 99 S N 0.443 116.203 115.700 0.099 0.000 2.486 99 S HA 0.172 4.642 4.470 -0.001 0.000 0.220 99 S C 0.870 175.538 174.600 0.114 0.000 1.011 99 S CA -0.275 57.982 58.200 0.095 0.000 0.921 99 S CB -0.140 63.105 63.200 0.075 0.000 0.785 99 S HN 0.507 nan 8.310 nan 0.000 0.517 100 R N 2.195 122.771 120.500 0.126 0.000 2.640 100 R HA 0.008 4.347 4.340 -0.001 0.000 0.270 100 R C -1.087 175.341 176.300 0.214 0.000 1.024 100 R CA 0.280 56.469 56.100 0.149 0.000 1.085 100 R CB 0.233 30.622 30.300 0.150 0.000 0.963 100 R HN 0.100 nan 8.270 nan 0.000 0.426 101 D N 3.516 124.041 120.400 0.208 0.000 2.283 101 D HA 0.321 4.960 4.640 -0.001 0.000 0.248 101 D C -0.265 176.263 176.300 0.380 0.000 1.072 101 D CA 0.159 54.309 54.000 0.249 0.000 0.929 101 D CB 0.763 41.641 40.800 0.130 0.000 1.182 101 D HN 0.477 nan 8.370 nan 0.000 0.433 102 W N 0.580 121.939 121.300 0.098 0.000 2.959 102 W HA 0.579 5.239 4.660 -0.000 0.000 0.358 102 W C -2.198 174.461 176.519 0.233 0.000 1.228 102 W CA -1.274 56.170 57.345 0.165 0.000 1.183 102 W CB 0.081 29.575 29.460 0.056 0.000 1.467 102 W HN 0.297 nan 8.180 nan 0.000 0.578 103 F N 0.492 120.352 119.950 -0.150 0.000 2.645 103 F HA 0.813 5.340 4.527 -0.000 0.000 0.310 103 F C -1.278 174.400 175.800 -0.203 0.000 1.102 103 F CA -2.510 55.270 58.000 -0.367 0.000 0.952 103 F CB 1.458 40.362 39.000 -0.160 0.000 1.326 103 F HN 0.211 nan 8.300 nan 0.000 0.456 104 M N 3.598 122.880 119.600 -0.531 0.000 2.336 104 M HA 0.405 4.885 4.480 -0.001 0.000 0.342 104 M C 0.480 176.589 176.300 -0.317 0.000 1.128 104 M CA -0.719 54.319 55.300 -0.437 0.000 1.016 104 M CB 2.145 34.601 32.600 -0.239 0.000 1.665 104 M HN 0.840 nan 8.290 nan 0.000 0.445 105 L N 1.753 122.786 121.223 -0.316 0.000 2.027 105 L HA -0.027 4.313 4.340 -0.001 0.000 0.206 105 L C 0.994 177.848 176.870 -0.027 0.000 1.074 105 L CA 1.245 56.036 54.840 -0.080 0.000 0.745 105 L CB -0.133 41.891 42.059 -0.059 0.000 0.898 105 L HN 0.660 nan 8.230 nan 0.000 0.433 106 M N 0.865 120.438 119.600 -0.045 0.000 2.016 106 M HA 0.399 4.879 4.480 -0.001 0.000 0.315 106 M C -2.663 173.619 176.300 -0.030 0.000 0.930 106 M CA -2.628 52.660 55.300 -0.020 0.000 0.899 106 M CB 0.972 33.572 32.600 -0.000 0.000 1.401 106 M HN -0.310 nan 8.290 nan 0.000 0.386 107 P HA 0.333 nan 4.420 nan 0.000 0.276 107 P C -1.100 176.181 177.300 -0.032 0.000 1.235 107 P CA -0.084 62.981 63.100 -0.058 0.000 0.772 107 P CB 0.640 32.291 31.700 -0.080 0.000 0.871 108 R N 2.782 123.269 120.500 -0.021 0.000 2.686 108 R HA 0.512 4.852 4.340 -0.001 0.000 0.283 108 R C -0.542 175.751 176.300 -0.013 0.000 0.978 108 R CA -0.838 55.252 56.100 -0.015 0.000 0.897 108 R CB 2.115 32.410 30.300 -0.007 0.000 1.192 108 R HN 0.465 nan 8.270 nan 0.000 0.457 109 Q N 1.298 121.087 119.800 -0.018 0.000 2.323 109 Q HA 0.502 4.842 4.340 -0.001 0.000 0.271 109 Q C -1.022 174.967 176.000 -0.019 0.000 1.048 109 Q CA -0.528 55.266 55.803 -0.015 0.000 0.792 109 Q CB 3.150 31.876 28.738 -0.019 0.000 1.280 109 Q HN 0.212 nan 8.270 nan 0.000 0.441 110 K N 1.846 122.234 120.400 -0.019 0.000 2.371 110 K HA 0.545 4.864 4.320 -0.001 0.000 0.251 110 K C -0.839 175.749 176.600 -0.021 0.000 0.934 110 K CA -0.929 55.344 56.287 -0.024 0.000 0.798 110 K CB 1.806 34.287 32.500 -0.031 0.000 1.204 110 K HN 0.493 nan 8.250 nan 0.000 0.427 111 I N 4.394 124.952 120.570 -0.019 0.000 2.312 111 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 111 I C -0.147 175.959 176.117 -0.018 0.000 1.031 111 I CA -0.478 60.813 61.300 -0.016 0.000 1.293 111 I CB 0.453 38.447 38.000 -0.010 0.000 1.403 111 I HN 0.419 nan 8.210 nan 0.000 0.484 112 I N 5.954 126.511 120.570 -0.022 0.000 2.371 112 I HA 0.400 4.569 4.170 -0.001 0.000 0.282 112 I C 1.030 177.135 176.117 -0.019 0.000 1.031 112 I CA -0.005 61.281 61.300 -0.024 0.000 1.180 112 I CB 0.349 38.328 38.000 -0.034 0.000 1.336 112 I HN 0.838 nan 8.210 nan 0.000 0.467 113 G N 9.575 118.370 108.800 -0.009 0.000 2.596 113 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.295 113 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.295 113 G C -1.688 173.217 174.900 0.008 0.000 1.240 113 G CA 0.091 45.192 45.100 0.002 0.000 0.985 113 G HN 0.464 nan 8.290 nan 0.000 0.555 114 P HA 0.272 nan 4.420 nan 0.000 0.253 114 P C 0.283 177.593 177.300 0.017 0.000 1.281 114 P CA 0.607 63.731 63.100 0.039 0.000 0.792 114 P CB -0.125 31.628 31.700 0.088 0.000 1.193 115 L N -0.586 120.627 121.223 -0.017 0.000 2.354 115 L HA 0.472 4.812 4.340 -0.001 0.000 0.269 115 L C -0.030 176.821 176.870 -0.031 0.000 1.005 115 L CA -1.132 53.680 54.840 -0.047 0.000 0.819 115 L CB 2.367 44.366 42.059 -0.099 0.000 1.311 115 L HN -0.175 nan 8.230 nan 0.000 0.423 116 C N 3.113 122.398 119.300 -0.025 0.000 2.273 116 C HA 0.679 5.139 4.460 -0.001 0.000 0.328 116 C C 0.023 175.004 174.990 -0.014 0.000 1.275 116 C CA -0.369 58.642 59.018 -0.012 0.000 1.704 116 C CB 0.430 28.172 27.740 0.004 0.000 2.326 116 C HN 0.526 nan 8.230 nan 0.000 0.517 117 V N 8.098 128.002 119.914 -0.017 0.000 2.398 117 V HA 0.571 4.691 4.120 -0.001 0.000 0.286 117 V C 0.100 176.198 176.094 0.006 0.000 1.026 117 V CA -0.348 61.941 62.300 -0.018 0.000 0.868 117 V CB 1.271 33.071 31.823 -0.039 0.000 0.982 117 V HN 0.864 nan 8.190 nan 0.000 0.443 118 R N 4.033 124.558 120.500 0.040 0.000 2.670 118 R HA 0.838 5.177 4.340 -0.001 0.000 0.289 118 R C -1.608 174.751 176.300 0.099 0.000 0.965 118 R CA -0.910 55.239 56.100 0.083 0.000 0.899 118 R CB 2.369 32.768 30.300 0.164 0.000 1.173 118 R HN 0.507 nan 8.270 nan 0.000 0.456 119 L N 1.507 122.780 121.223 0.084 0.000 2.543 119 L HA 0.285 4.625 4.340 -0.001 0.000 0.265 119 L C -1.530 175.377 176.870 0.061 0.000 0.945 119 L CA -0.550 54.331 54.840 0.067 0.000 0.869 119 L CB 2.055 44.126 42.059 0.020 0.000 1.294 119 L HN 0.503 nan 8.230 nan 0.000 0.405 120 D N 3.149 123.592 120.400 0.072 0.000 2.344 120 D HA 0.065 4.705 4.640 -0.001 0.000 0.253 120 D C 0.691 176.998 176.300 0.011 0.000 1.255 120 D CA 0.391 54.403 54.000 0.020 0.000 0.894 120 D CB 1.234 42.035 40.800 0.002 0.000 1.067 120 D HN 0.752 nan 8.370 nan 0.000 0.492 121 Q N 3.169 122.979 119.800 0.016 0.000 2.437 121 Q HA -0.121 4.218 4.340 -0.001 0.000 0.210 121 Q C 1.360 177.376 176.000 0.027 0.000 0.972 121 Q CA 0.877 56.705 55.803 0.041 0.000 0.903 121 Q CB 0.147 28.919 28.738 0.057 0.000 0.967 121 Q HN 0.599 nan 8.270 nan 0.000 0.486 122 A N 0.333 123.153 122.820 0.001 0.000 2.168 122 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 122 A C 0.682 178.259 177.584 -0.010 0.000 1.152 122 A CA 0.166 52.200 52.037 -0.005 0.000 0.716 122 A CB 0.030 19.020 19.000 -0.018 0.000 0.794 122 A HN 0.289 nan 8.150 nan 0.000 0.465 123 I N 0.972 121.535 120.570 -0.012 0.000 2.337 123 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 123 I C -0.094 176.016 176.117 -0.013 0.000 1.046 123 I CA 0.591 61.881 61.300 -0.016 0.000 1.324 123 I CB -0.133 37.853 38.000 -0.024 0.000 1.409 123 I HN 0.267 nan 8.210 nan 0.000 0.494 124 M N 4.779 124.368 119.600 -0.020 0.000 2.433 124 M HA 0.296 4.776 4.480 -0.001 0.000 0.290 124 M C 0.026 176.307 176.300 -0.031 0.000 1.173 124 M CA -0.599 54.682 55.300 -0.031 0.000 0.905 124 M CB 2.369 34.943 32.600 -0.043 0.000 1.692 124 M HN 0.473 nan 8.290 nan 0.000 0.462 125 E N 0.603 120.781 120.200 -0.036 0.000 2.360 125 E HA -0.208 4.142 4.350 -0.001 0.000 0.238 125 E C -0.986 175.602 176.600 -0.019 0.000 1.186 125 E CA 0.905 57.286 56.400 -0.031 0.000 0.719 125 E CB -1.190 28.489 29.700 -0.036 0.000 1.236 125 E HN 0.495 nan 8.360 nan 0.000 0.386 126 K N 0.277 120.668 120.400 -0.015 0.000 2.295 126 K HA 0.415 4.735 4.320 -0.001 0.000 0.239 126 K C -0.114 176.483 176.600 -0.006 0.000 0.991 126 K CA -1.065 55.217 56.287 -0.009 0.000 0.845 126 K CB 0.954 33.450 32.500 -0.007 0.000 1.197 126 K HN -0.058 nan 8.250 nan 0.000 0.441 127 N N 1.974 120.674 118.700 -0.000 0.000 2.408 127 N HA 0.239 4.978 4.740 -0.001 0.000 0.257 127 N C -0.706 174.808 175.510 0.007 0.000 1.064 127 N CA 0.002 53.054 53.050 0.003 0.000 0.952 127 N CB 0.612 39.102 38.487 0.005 0.000 1.093 127 N HN 0.345 nan 8.380 nan 0.000 0.490 128 I N 1.742 122.314 120.570 0.003 0.000 2.509 128 I HA 0.355 4.524 4.170 -0.001 0.000 0.293 128 I C -0.027 176.098 176.117 0.012 0.000 1.020 128 I CA -0.952 60.352 61.300 0.006 0.000 1.088 128 I CB 1.833 39.821 38.000 -0.020 0.000 1.267 128 I HN 0.042 nan 8.210 nan 0.000 0.430 129 V N 6.912 126.852 119.914 0.044 0.000 2.604 129 V HA 0.528 4.648 4.120 -0.001 0.000 0.305 129 V C -0.539 175.603 176.094 0.080 0.000 1.043 129 V CA -0.627 61.700 62.300 0.046 0.000 0.888 129 V CB 2.175 34.022 31.823 0.040 0.000 0.995 129 V HN 0.512 nan 8.190 nan 0.000 0.429 130 L N 6.816 128.054 121.223 0.025 0.000 2.290 130 L HA 0.571 4.911 4.340 -0.001 0.000 0.284 130 L C -0.033 176.883 176.870 0.077 0.000 1.078 130 L CA -0.357 54.497 54.840 0.023 0.000 0.815 130 L CB 0.940 42.952 42.059 -0.078 0.000 1.162 130 L HN 0.580 nan 8.230 nan 0.000 0.435 131 K N 2.747 123.238 120.400 0.153 0.000 2.324 131 K HA 0.841 5.160 4.320 -0.001 0.000 0.253 131 K C -0.966 175.727 176.600 0.154 0.000 0.932 131 K CA -0.569 55.801 56.287 0.139 0.000 0.799 131 K CB 2.681 35.244 32.500 0.105 0.000 1.154 131 K HN 0.695 nan 8.250 nan 0.000 0.425 132 A N 2.385 125.310 122.820 0.176 0.000 2.515 132 A HA 0.639 4.959 4.320 -0.001 0.000 0.296 132 A C -1.437 176.302 177.584 0.259 0.000 1.094 132 A CA -0.906 51.268 52.037 0.228 0.000 0.718 132 A CB 1.251 20.389 19.000 0.230 0.000 1.307 132 A HN 0.674 nan 8.150 nan 0.000 0.408 133 N N 0.419 119.256 118.700 0.229 0.000 2.372 133 N HA 0.819 5.559 4.740 -0.001 0.000 0.285 133 N C -1.147 174.514 175.510 0.252 0.000 1.008 133 N CA -0.055 53.030 53.050 0.059 0.000 0.880 133 N CB 1.261 39.798 38.487 0.083 0.000 1.239 133 N HN 0.618 nan 8.380 nan 0.000 0.484 134 F N -1.411 118.492 119.950 -0.078 0.000 2.741 134 F HA 0.650 5.177 4.527 -0.001 0.000 0.311 134 F C -0.348 175.467 175.800 0.025 0.000 1.149 134 F CA -1.345 56.682 58.000 0.046 0.000 0.930 134 F CB 0.561 39.590 39.000 0.049 0.000 1.312 134 F HN 0.255 nan 8.300 nan 0.000 0.450 135 S N 0.933 116.785 115.700 0.253 0.000 2.617 135 S HA 0.898 5.367 4.470 -0.001 0.000 0.283 135 S C -1.201 173.443 174.600 0.072 0.000 1.189 135 S CA -0.559 57.700 58.200 0.098 0.000 1.036 135 S CB 1.732 64.995 63.200 0.104 0.000 1.014 135 S HN 0.862 nan 8.310 nan 0.000 0.522 136 V N 2.700 122.548 119.914 -0.110 0.000 2.709 136 V HA 0.673 4.792 4.120 -0.001 0.000 0.308 136 V C -0.599 175.362 176.094 -0.223 0.000 1.062 136 V CA -0.685 61.495 62.300 -0.200 0.000 0.901 136 V CB 1.636 33.136 31.823 -0.538 0.000 1.003 136 V HN 1.010 nan 8.190 nan 0.000 0.425 137 I N 3.481 123.909 120.570 -0.238 0.000 2.913 137 I HA 0.497 4.667 4.170 -0.001 0.000 0.302 137 I C -0.707 175.215 176.117 -0.325 0.000 1.246 137 I CA -0.654 60.382 61.300 -0.440 0.000 1.010 137 I CB 1.941 39.499 38.000 -0.737 0.000 1.259 137 I HN 0.656 nan 8.210 nan 0.000 0.434 138 F N 4.408 124.364 119.950 0.011 0.000 3.079 138 F HA -0.247 4.279 4.527 -0.001 0.000 0.274 138 F C 0.971 176.796 175.800 0.042 0.000 0.940 138 F CA 1.061 59.074 58.000 0.021 0.000 0.932 138 F CB -2.851 36.157 39.000 0.012 0.000 0.891 138 F HN 0.785 nan 8.300 nan 0.000 0.722 139 N N -0.353 118.456 118.700 0.182 0.000 2.741 139 N HA -0.277 4.462 4.740 -0.001 0.000 0.250 139 N C 0.116 175.809 175.510 0.305 0.000 1.115 139 N CA 1.526 54.742 53.050 0.277 0.000 0.724 139 N CB -0.224 38.400 38.487 0.228 0.000 1.090 139 N HN 0.866 nan 8.380 nan 0.000 0.558 140 R N -1.087 119.518 120.500 0.176 0.000 2.740 140 R HA 0.549 4.889 4.340 -0.001 0.000 0.273 140 R C -0.486 175.880 176.300 0.109 0.000 0.998 140 R CA -1.085 55.079 56.100 0.106 0.000 0.900 140 R CB 0.988 31.227 30.300 -0.102 0.000 1.223 140 R HN 0.108 nan 8.270 nan 0.000 0.466 141 L N 1.471 122.819 121.223 0.208 0.000 2.525 141 L HA 0.018 4.358 4.340 -0.001 0.000 0.278 141 L C 0.442 177.437 176.870 0.209 0.000 1.218 141 L CA 0.517 55.500 54.840 0.238 0.000 0.878 141 L CB 0.871 43.038 42.059 0.179 0.000 1.127 141 L HN 0.994 nan 8.230 nan 0.000 0.492 142 E N 1.767 122.071 120.200 0.173 0.000 2.378 142 E HA 0.175 4.524 4.350 -0.001 0.000 0.200 142 E C -0.444 176.225 176.600 0.114 0.000 0.882 142 E CA 0.405 56.870 56.400 0.109 0.000 1.061 142 E CB 0.703 30.409 29.700 0.011 0.000 1.049 142 E HN 0.699 nan 8.360 nan 0.000 0.494 143 T N 1.316 115.978 114.554 0.180 0.000 2.847 143 T HA 0.410 4.759 4.350 -0.001 0.000 0.291 143 T C -1.277 173.673 174.700 0.418 0.000 0.998 143 T CA -0.592 61.649 62.100 0.235 0.000 0.967 143 T CB 1.169 70.102 68.868 0.109 0.000 0.954 143 T HN 0.135 nan 8.240 nan 0.000 0.441 144 L N 5.092 126.684 121.223 0.615 0.000 2.313 144 L HA 0.465 4.805 4.340 -0.001 0.000 0.282 144 L C 0.768 177.792 176.870 0.256 0.000 1.092 144 L CA 0.212 55.221 54.840 0.282 0.000 0.831 144 L CB -0.039 41.991 42.059 -0.049 0.000 1.159 144 L HN 0.734 nan 8.230 nan 0.000 0.442 145 I N 4.401 125.125 120.570 0.257 0.000 2.339 145 I HA 0.075 4.245 4.170 -0.001 0.000 0.245 145 I C -0.194 176.009 176.117 0.143 0.000 1.096 145 I CA 0.559 61.982 61.300 0.206 0.000 1.408 145 I CB 0.167 38.314 38.000 0.246 0.000 1.092 145 I HN 0.529 nan 8.210 nan 0.000 0.423 146 L N -0.207 121.099 121.223 0.139 0.000 2.700 146 L HA 0.464 4.803 4.340 -0.001 0.000 0.255 146 L C -1.833 175.086 176.870 0.082 0.000 0.933 146 L CA -0.250 54.644 54.840 0.089 0.000 0.920 146 L CB 1.797 43.913 42.059 0.095 0.000 1.472 146 L HN -0.061 nan 8.230 nan 0.000 0.426 147 L N 3.991 125.228 121.223 0.023 0.000 2.362 147 L HA 0.773 5.112 4.340 -0.001 0.000 0.275 147 L C -0.979 175.854 176.870 -0.061 0.000 0.998 147 L CA -0.315 54.528 54.840 0.005 0.000 0.820 147 L CB 1.509 43.542 42.059 -0.043 0.000 1.270 147 L HN 0.763 nan 8.230 nan 0.000 0.415 148 R N 3.100 123.565 120.500 -0.059 0.000 2.807 148 R HA 0.826 5.166 4.340 -0.001 0.000 0.276 148 R C -1.246 174.853 176.300 -0.334 0.000 0.979 148 R CA -0.784 55.123 56.100 -0.320 0.000 0.928 148 R CB 2.194 32.175 30.300 -0.532 0.000 1.191 148 R HN 0.723 nan 8.270 nan 0.000 0.471 149 A N 2.496 124.974 122.820 -0.571 0.000 2.317 149 A HA 0.743 5.063 4.320 -0.001 0.000 0.327 149 A C -1.247 175.972 177.584 -0.608 0.000 1.178 149 A CA -0.365 51.444 52.037 -0.381 0.000 0.817 149 A CB 0.447 19.287 19.000 -0.266 0.000 1.189 149 A HN 0.520 nan 8.150 nan 0.000 0.489 150 F N 0.528 120.388 119.950 -0.150 0.000 2.551 150 F HA 0.530 5.057 4.527 -0.001 0.000 0.316 150 F C 1.079 176.827 175.800 -0.085 0.000 1.089 150 F CA -0.279 57.645 58.000 -0.127 0.000 0.915 150 F CB 2.411 41.350 39.000 -0.102 0.000 1.186 150 F HN 0.682 nan 8.300 nan 0.000 0.456 151 T N -2.129 112.488 114.554 0.105 0.000 2.788 151 T HA 0.203 4.553 4.350 -0.001 0.000 0.287 151 T C 0.933 175.679 174.700 0.078 0.000 1.007 151 T CA -0.536 61.602 62.100 0.065 0.000 1.005 151 T CB 0.885 69.775 68.868 0.037 0.000 1.012 151 T HN 0.728 nan 8.240 nan 0.000 0.530 152 E N 0.667 120.892 120.200 0.042 0.000 2.171 152 E HA -0.181 4.169 4.350 -0.001 0.000 0.197 152 E C 2.003 178.618 176.600 0.025 0.000 0.997 152 E CA 1.417 57.832 56.400 0.025 0.000 0.810 152 E CB -0.002 29.706 29.700 0.014 0.000 0.738 152 E HN 0.863 nan 8.360 nan 0.000 0.467 153 E N 0.049 120.271 120.200 0.037 0.000 2.502 153 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 153 E C 1.095 177.729 176.600 0.057 0.000 1.062 153 E CA 0.807 57.230 56.400 0.038 0.000 0.867 153 E CB 0.466 30.190 29.700 0.040 0.000 0.888 153 E HN 0.248 nan 8.360 nan 0.000 0.510 154 G N 0.796 109.648 108.800 0.087 0.000 2.141 154 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.231 154 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.231 154 G C 0.339 175.385 174.900 0.243 0.000 0.984 154 G CA 0.015 45.200 45.100 0.142 0.000 0.660 154 G HN 0.688 nan 8.290 nan 0.000 0.525 155 A N 0.044 122.957 122.820 0.157 0.000 2.354 155 A HA 0.742 5.062 4.320 -0.001 0.000 0.269 155 A C 0.552 178.102 177.584 -0.057 0.000 1.109 155 A CA -0.289 51.802 52.037 0.089 0.000 0.800 155 A CB 0.404 19.443 19.000 0.065 0.000 1.045 155 A HN 0.731 nan 8.150 nan 0.000 0.489 156 I N 2.811 123.248 120.570 -0.223 0.000 2.416 156 I HA 0.198 4.368 4.170 -0.001 0.000 0.288 156 I C 0.981 176.757 176.117 -0.568 0.000 1.051 156 I CA -0.056 60.809 61.300 -0.725 0.000 1.375 156 I CB 1.444 38.794 38.000 -1.084 0.000 1.407 156 I HN 0.572 nan 8.210 nan 0.000 0.516 157 V N 2.221 121.784 119.914 -0.584 0.000 3.432 157 V HA 0.647 4.767 4.120 -0.001 0.000 0.298 157 V C 0.442 176.410 176.094 -0.211 0.000 1.464 157 V CA 0.192 62.340 62.300 -0.253 0.000 1.046 157 V CB 0.125 31.862 31.823 -0.143 0.000 0.887 157 V HN 0.826 nan 8.190 nan 0.000 0.441 158 G N -0.327 108.157 108.800 -0.527 0.000 2.523 158 G HA2 0.611 4.570 3.960 -0.001 0.000 0.291 158 G HA3 0.611 4.570 3.960 -0.001 0.000 0.291 158 G C -1.972 172.697 174.900 -0.385 0.000 1.450 158 G CA -0.138 44.818 45.100 -0.240 0.000 0.790 158 G HN 0.361 nan 8.290 nan 0.000 0.496 159 E N -0.707 119.416 120.200 -0.130 0.000 2.388 159 E HA 0.536 4.886 4.350 -0.001 0.000 0.280 159 E C -1.697 174.879 176.600 -0.039 0.000 1.019 159 E CA -0.758 55.577 56.400 -0.110 0.000 0.806 159 E CB 2.308 32.026 29.700 0.030 0.000 1.246 159 E HN 0.457 nan 8.360 nan 0.000 0.443 160 I N 2.757 123.294 120.570 -0.055 0.000 2.466 160 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 160 I C -0.718 175.378 176.117 -0.035 0.000 1.026 160 I CA -0.580 60.690 61.300 -0.051 0.000 1.078 160 I CB 1.938 39.883 38.000 -0.092 0.000 1.249 160 I HN 0.535 nan 8.210 nan 0.000 0.429 161 S N 5.385 121.072 115.700 -0.022 0.000 2.569 161 S HA 0.705 5.174 4.470 -0.001 0.000 0.280 161 S C -3.014 171.571 174.600 -0.025 0.000 1.111 161 S CA -1.747 56.450 58.200 -0.006 0.000 0.887 161 S CB 2.104 65.328 63.200 0.039 0.000 1.095 161 S HN 0.173 nan 8.310 nan 0.000 0.476 162 P HA 0.220 nan 4.420 nan 0.000 0.269 162 P C -0.578 176.744 177.300 0.037 0.000 1.209 162 P CA -0.382 62.728 63.100 0.017 0.000 0.776 162 P CB 0.266 32.032 31.700 0.109 0.000 0.876 163 L N 4.933 126.182 121.223 0.042 0.000 2.426 163 L HA 0.085 4.424 4.340 -0.001 0.000 0.271 163 L C -1.049 175.847 176.870 0.044 0.000 1.169 163 L CA -1.365 53.497 54.840 0.036 0.000 0.836 163 L CB 0.134 42.211 42.059 0.031 0.000 1.112 163 L HN 0.355 nan 8.230 nan 0.000 0.465 164 P HA -0.185 nan 4.420 nan 0.000 0.216 164 P C 1.331 178.650 177.300 0.033 0.000 1.157 164 P CA 1.268 64.388 63.100 0.033 0.000 0.880 164 P CB 0.162 31.876 31.700 0.024 0.000 0.791 165 S N -0.810 114.907 115.700 0.030 0.000 2.528 165 S HA -0.083 4.386 4.470 -0.001 0.000 0.244 165 S C 0.849 175.469 174.600 0.035 0.000 0.982 165 S CA 0.344 58.560 58.200 0.028 0.000 0.953 165 S CB -1.229 61.986 63.200 0.024 0.000 0.754 165 S HN 0.137 nan 8.310 nan 0.000 0.529 166 L N 0.863 122.115 121.223 0.048 0.000 4.035 166 L HA -0.154 4.185 4.340 -0.001 0.000 0.490 166 L C -1.385 175.516 176.870 0.050 0.000 1.163 166 L CA -0.525 54.352 54.840 0.062 0.000 0.680 166 L CB -1.204 40.887 42.059 0.052 0.000 1.409 166 L HN 0.260 nan 8.230 nan 0.000 0.786 167 P HA 0.009 nan 4.420 nan 0.000 0.234 167 P C 0.896 178.221 177.300 0.041 0.000 1.167 167 P CA 1.503 64.629 63.100 0.042 0.000 0.763 167 P CB 0.353 32.078 31.700 0.042 0.000 0.835 168 G N 1.194 110.025 108.800 0.051 0.000 3.055 168 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.686 168 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.686 168 G C -0.799 174.137 174.900 0.061 0.000 1.087 168 G CA -0.498 44.604 45.100 0.004 0.000 0.779 168 G HN 0.680 nan 8.290 nan 0.000 0.599 169 H N -0.707 118.385 119.070 0.036 0.000 2.928 169 H HA 0.886 5.442 4.556 -0.001 0.000 0.371 169 H C 0.016 175.374 175.328 0.051 0.000 1.186 169 H CA -0.255 55.814 56.048 0.034 0.000 1.134 169 H CB 2.062 31.839 29.762 0.026 0.000 1.824 169 H HN 1.186 nan 8.280 nan 0.000 0.554 170 T N -1.991 112.697 114.554 0.223 0.000 2.926 170 T HA 0.126 4.476 4.350 -0.001 0.000 0.289 170 T C 0.926 175.762 174.700 0.228 0.000 1.054 170 T CA -0.573 61.643 62.100 0.193 0.000 1.015 170 T CB 1.514 70.470 68.868 0.147 0.000 1.167 170 T HN 0.682 nan 8.240 nan 0.000 0.526 171 Y N 1.345 121.722 120.300 0.129 0.000 2.062 171 Y HA -0.262 4.288 4.550 -0.000 0.000 0.273 171 Y C 2.285 178.237 175.900 0.086 0.000 1.206 171 Y CA 2.522 60.684 58.100 0.104 0.000 1.125 171 Y CB -0.462 38.059 38.460 0.103 0.000 0.951 171 Y HN 0.722 nan 8.280 nan 0.000 0.501 172 E N 0.148 120.243 120.200 -0.175 0.000 2.110 172 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 172 E C 1.842 178.341 176.600 -0.167 0.000 0.988 172 E CA 1.412 57.658 56.400 -0.256 0.000 0.804 172 E CB -0.378 29.303 29.700 -0.032 0.000 0.745 172 E HN 0.669 nan 8.360 nan 0.000 0.458 173 D N 0.390 120.752 120.400 -0.063 0.000 2.144 173 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 173 D C 2.151 178.397 176.300 -0.090 0.000 0.978 173 D CA 0.644 54.620 54.000 -0.039 0.000 0.833 173 D CB -0.110 40.709 40.800 0.032 0.000 0.961 173 D HN 0.036 nan 8.370 nan 0.000 0.470 174 V N 1.228 121.071 119.914 -0.119 0.000 2.379 174 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 174 V C 2.503 178.512 176.094 -0.142 0.000 1.044 174 V CA 1.341 63.552 62.300 -0.148 0.000 1.036 174 V CB -0.426 31.314 31.823 -0.137 0.000 0.664 174 V HN 0.148 nan 8.190 nan 0.000 0.453 175 K N 0.303 120.577 120.400 -0.209 0.000 2.074 175 K HA -0.264 4.055 4.320 -0.001 0.000 0.209 175 K C 2.035 178.657 176.600 0.037 0.000 1.048 175 K CA 2.028 58.266 56.287 -0.083 0.000 0.926 175 K CB -0.186 32.127 32.500 -0.311 0.000 0.713 175 K HN 0.438 nan 8.250 nan 0.000 0.444 176 N N 0.614 119.291 118.700 -0.039 0.000 2.084 176 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 176 N C 1.710 177.210 175.510 -0.017 0.000 1.030 176 N CA 1.524 54.572 53.050 -0.003 0.000 0.849 176 N CB -0.519 37.952 38.487 -0.026 0.000 1.012 176 N HN 0.312 nan 8.380 nan 0.000 0.423 177 A N 0.729 123.514 122.820 -0.058 0.000 1.933 177 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 177 A C 2.530 180.042 177.584 -0.120 0.000 1.175 177 A CA 1.190 53.179 52.037 -0.081 0.000 0.628 177 A CB -0.749 18.194 19.000 -0.096 0.000 0.814 177 A HN 0.110 nan 8.150 nan 0.000 0.444 178 V N -0.087 119.733 119.914 -0.158 0.000 2.295 178 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 178 V C 2.836 178.674 176.094 -0.427 0.000 1.049 178 V CA 1.999 64.105 62.300 -0.325 0.000 1.024 178 V CB -1.418 30.162 31.823 -0.405 0.000 0.648 178 V HN 0.611 nan 8.190 nan 0.000 0.447 179 G N -0.364 108.312 108.800 -0.207 0.000 2.440 179 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 179 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 179 G C 1.667 176.547 174.900 -0.032 0.000 1.154 179 G CA 1.314 46.417 45.100 0.006 0.000 0.767 179 G HN 0.387 nan 8.290 nan 0.000 0.552 180 V N 0.655 120.540 119.914 -0.048 0.000 2.270 180 V HA -0.123 3.997 4.120 -0.001 0.000 0.245 180 V C 2.665 178.717 176.094 -0.069 0.000 1.043 180 V CA 1.647 63.919 62.300 -0.047 0.000 1.014 180 V CB -0.517 31.278 31.823 -0.047 0.000 0.645 180 V HN 0.364 nan 8.190 nan 0.000 0.447 181 L N 0.096 121.255 121.223 -0.107 0.000 2.012 181 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 181 L C 2.182 178.985 176.870 -0.112 0.000 1.073 181 L CA 1.982 56.756 54.840 -0.110 0.000 0.748 181 L CB -0.567 41.405 42.059 -0.144 0.000 0.891 181 L HN 0.238 nan 8.230 nan 0.000 0.431 182 I N -0.628 119.838 120.570 -0.173 0.000 2.286 182 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 182 I C 2.490 178.590 176.117 -0.029 0.000 1.115 182 I CA 1.193 62.409 61.300 -0.140 0.000 1.392 182 I CB -1.172 36.682 38.000 -0.243 0.000 1.065 182 I HN 0.448 nan 8.210 nan 0.000 0.418 183 G N 0.763 109.559 108.800 -0.007 0.000 2.459 183 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 183 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 183 G C 1.720 176.666 174.900 0.077 0.000 1.183 183 G CA 0.929 46.056 45.100 0.045 0.000 0.776 183 G HN 0.494 nan 8.290 nan 0.000 0.552 184 G N 0.556 109.379 108.800 0.039 0.000 2.422 184 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.218 184 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.218 184 G C 1.822 176.795 174.900 0.121 0.000 1.146 184 G CA 0.734 45.880 45.100 0.076 0.000 0.769 184 G HN 0.429 nan 8.290 nan 0.000 0.547 185 L N -0.078 121.178 121.223 0.056 0.000 2.109 185 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 185 L C 2.853 179.760 176.870 0.060 0.000 1.086 185 L CA 0.997 55.861 54.840 0.039 0.000 0.760 185 L CB -0.253 41.799 42.059 -0.012 0.000 0.910 185 L HN 0.273 nan 8.230 nan 0.000 0.437 186 E N -0.800 119.448 120.200 0.081 0.000 2.158 186 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 186 E C 1.894 178.567 176.600 0.122 0.000 0.982 186 E CA 0.715 57.163 56.400 0.081 0.000 0.823 186 E CB -0.199 29.551 29.700 0.083 0.000 0.766 186 E HN 0.579 nan 8.360 nan 0.000 0.468 187 W N 2.318 123.614 121.300 -0.007 0.000 2.331 187 W HA -0.159 4.500 4.660 -0.001 0.000 0.291 187 W C 0.734 177.248 176.519 -0.008 0.000 1.214 187 W CA 1.029 58.371 57.345 -0.006 0.000 1.228 187 W CB 0.036 29.491 29.460 -0.007 0.000 1.135 187 W HN -0.003 nan 8.180 nan 0.000 0.537 188 N N -0.028 118.667 118.700 -0.008 0.000 2.276 188 N HA 0.100 4.840 4.740 -0.001 0.000 0.212 188 N C 1.178 176.626 175.510 -0.104 0.000 1.127 188 N CA 1.116 54.095 53.050 -0.117 0.000 0.834 188 N CB -0.073 38.411 38.487 -0.004 0.000 1.014 188 N HN 0.225 nan 8.380 nan 0.000 0.491 189 G N 0.802 109.546 108.800 -0.092 0.000 2.153 189 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.252 189 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.252 189 G C -0.009 174.868 174.900 -0.039 0.000 0.994 189 G CA -0.282 44.773 45.100 -0.075 0.000 0.698 189 G HN 0.297 nan 8.290 nan 0.000 0.521 190 N N 0.590 119.277 118.700 -0.022 0.000 2.530 190 N HA 0.334 5.073 4.740 -0.001 0.000 0.273 190 N C 0.085 175.592 175.510 -0.005 0.000 1.173 190 N CA 0.440 53.482 53.050 -0.013 0.000 0.967 190 N CB 0.810 39.291 38.487 -0.011 0.000 1.109 190 N HN 0.122 nan 8.380 nan 0.000 0.453 191 T N 1.422 115.973 114.554 -0.004 0.000 2.727 191 T HA 0.269 4.619 4.350 -0.001 0.000 0.298 191 T C 0.212 174.914 174.700 0.002 0.000 0.942 191 T CA -0.460 61.642 62.100 0.003 0.000 0.997 191 T CB 0.431 69.301 68.868 0.003 0.000 0.917 191 T HN 0.066 nan 8.240 nan 0.000 0.487 192 V N 6.148 126.065 119.914 0.004 0.000 2.370 192 V HA 0.521 4.641 4.120 -0.001 0.000 0.283 192 V C 0.349 176.446 176.094 0.005 0.000 1.023 192 V CA -0.980 61.316 62.300 -0.008 0.000 0.857 192 V CB 1.053 32.858 31.823 -0.029 0.000 0.985 192 V HN 0.822 nan 8.190 nan 0.000 0.443 193 R N 3.816 124.318 120.500 0.003 0.000 2.711 193 R HA 0.870 5.209 4.340 -0.001 0.000 0.284 193 R C -0.878 175.422 176.300 0.002 0.000 0.968 193 R CA -0.750 55.361 56.100 0.017 0.000 0.924 193 R CB 2.039 32.353 30.300 0.023 0.000 1.162 193 R HN 0.502 nan 8.270 nan 0.000 0.465 194 V N -0.179 119.745 119.914 0.016 0.000 2.612 194 V HA 0.498 4.618 4.120 -0.001 0.000 0.301 194 V C 0.532 176.654 176.094 0.047 0.000 1.046 194 V CA -0.716 61.586 62.300 0.004 0.000 0.946 194 V CB 1.530 33.341 31.823 -0.019 0.000 1.003 194 V HN 1.023 nan 8.190 nan 0.000 0.459 195 S N 2.380 118.111 115.700 0.053 0.000 2.580 195 S HA 0.125 4.595 4.470 -0.001 0.000 0.266 195 S C 0.834 175.489 174.600 0.092 0.000 1.354 195 S CA 0.641 58.881 58.200 0.066 0.000 1.008 195 S CB 0.314 63.561 63.200 0.078 0.000 0.898 195 S HN 0.880 nan 8.310 nan 0.000 0.555 196 E N 1.415 121.661 120.200 0.077 0.000 2.085 196 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 196 E C 1.787 178.455 176.600 0.114 0.000 0.994 196 E CA 1.462 57.906 56.400 0.073 0.000 0.801 196 E CB -0.295 29.434 29.700 0.048 0.000 0.743 196 E HN 0.636 nan 8.360 nan 0.000 0.453 197 N N 0.842 119.655 118.700 0.189 0.000 2.120 197 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 197 N C 1.912 177.715 175.510 0.489 0.000 1.024 197 N CA 0.904 54.185 53.050 0.384 0.000 0.852 197 N CB -0.208 38.511 38.487 0.386 0.000 1.003 197 N HN 0.187 nan 8.380 nan 0.000 0.424 198 I N 1.072 121.842 120.570 0.334 0.000 2.179 198 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 198 I C 2.587 178.831 176.117 0.212 0.000 1.088 198 I CA 1.073 62.499 61.300 0.211 0.000 1.357 198 I CB -0.216 37.847 38.000 0.106 0.000 1.051 198 I HN 0.153 nan 8.210 nan 0.000 0.409 199 Q N 0.773 120.685 119.800 0.186 0.000 2.112 199 Q HA -0.292 4.048 4.340 -0.001 0.000 0.206 199 Q C 2.236 178.269 176.000 0.054 0.000 0.987 199 Q CA 1.950 57.856 55.803 0.172 0.000 0.858 199 Q CB -0.055 28.753 28.738 0.117 0.000 0.905 199 Q HN 0.190 nan 8.270 nan 0.000 0.420 200 R N -1.127 119.335 120.500 -0.062 0.000 2.119 200 R HA -0.033 4.307 4.340 -0.001 0.000 0.222 200 R C 0.675 176.658 176.300 -0.528 0.000 1.088 200 R CA 1.485 57.355 56.100 -0.382 0.000 0.984 200 R CB 0.042 29.965 30.300 -0.628 0.000 0.884 200 R HN 0.341 nan 8.270 nan 0.000 0.447 201 F N -2.405 117.649 119.950 0.173 0.000 2.784 201 F HA 0.487 5.014 4.527 -0.000 0.000 0.323 201 F C 1.338 177.245 175.800 0.179 0.000 1.085 201 F CA 0.198 58.291 58.000 0.156 0.000 1.196 201 F CB 0.769 39.948 39.000 0.299 0.000 1.053 201 F HN 0.127 nan 8.300 nan 0.000 0.578 202 A N -1.647 121.363 122.820 0.317 0.000 2.027 202 A HA 0.169 4.488 4.320 -0.001 0.000 0.196 202 A C 0.455 178.258 177.584 0.366 0.000 1.573 202 A CA -0.279 51.923 52.037 0.275 0.000 1.097 202 A CB -0.116 18.839 19.000 -0.076 0.000 1.196 202 A HN 0.354 nan 8.150 nan 0.000 0.462 203 W N 0.000 121.339 121.300 0.064 0.000 2.388 203 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 203 W CA 0.000 57.360 57.345 0.025 0.000 1.226 203 W CB 0.000 29.463 29.460 0.006 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535