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 1sj5_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMRKAWVKTL ALDRVSNTPV VILGIEGTNR VLPIWIGAAE GHALALAMEK DATA SEQUENCE MEFPRPLTHD LLLSVLESLE ARVDKVIIHS LKDNTFYATL VIRDLTXXXX DATA SEQUENCE XXXXAALIDI DSRPSDAIIL AVKTGAPIFV SDNLVEKHSI ELEVNERDLI DATA SEQUENCE N 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.355 175.328 0.045 0.000 0.993 0 H CA 0.000 56.056 56.048 0.014 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 1 M N 0.712 120.450 119.600 0.230 0.000 2.426 1 M HA 0.604 5.116 4.480 0.053 0.000 0.289 1 M C -1.511 174.967 176.300 0.297 0.000 1.168 1 M CA -0.822 54.610 55.300 0.221 0.000 0.933 1 M CB 3.398 36.113 32.600 0.191 0.000 1.750 1 M HN 0.183 nan 8.290 nan 0.000 0.494 2 R N 0.946 121.621 120.500 0.291 0.000 2.711 2 R HA 0.673 5.045 4.340 0.053 0.000 0.284 2 R C -1.169 175.272 176.300 0.234 0.000 0.968 2 R CA -0.991 55.264 56.100 0.258 0.000 0.924 2 R CB 2.203 32.599 30.300 0.160 0.000 1.162 2 R HN 0.825 nan 8.270 nan 0.000 0.465 3 K N 1.090 121.557 120.400 0.110 0.000 2.270 3 K HA 0.410 4.762 4.320 0.053 0.000 0.276 3 K C -0.889 175.694 176.600 -0.029 0.000 1.023 3 K CA -0.118 56.055 56.287 -0.190 0.000 0.955 3 K CB 0.993 33.319 32.500 -0.289 0.000 0.975 3 K HN 0.758 nan 8.250 nan 0.000 0.471 4 A N 3.586 126.364 122.820 -0.069 0.000 2.423 4 A HA 0.706 5.058 4.320 0.053 0.000 0.304 4 A C -1.710 175.958 177.584 0.140 0.000 1.104 4 A CA -0.869 51.201 52.037 0.054 0.000 0.757 4 A CB 0.492 19.459 19.000 -0.054 0.000 1.313 4 A HN 0.945 nan 8.150 nan 0.000 0.423 5 W N -0.194 121.035 121.300 -0.119 0.000 3.205 5 W HA 0.691 5.383 4.660 0.054 0.000 0.336 5 W C -1.819 174.640 176.519 -0.101 0.000 1.171 5 W CA -1.112 56.166 57.345 -0.111 0.000 1.035 5 W CB 0.795 30.196 29.460 -0.099 0.000 1.500 5 W HN 0.432 nan 8.180 nan 0.000 0.602 6 V N 3.049 122.859 119.914 -0.173 0.000 2.320 6 V HA 0.129 4.281 4.120 0.053 0.000 0.265 6 V C 1.014 176.893 176.094 -0.359 0.000 1.048 6 V CA -0.421 61.693 62.300 -0.310 0.000 0.865 6 V CB 0.417 32.163 31.823 -0.128 0.000 1.043 6 V HN 0.785 nan 8.190 nan 0.000 0.474 7 K N 2.740 122.755 120.400 -0.641 0.000 2.025 7 K HA -0.001 4.351 4.320 0.053 0.000 0.207 7 K C 0.779 177.300 176.600 -0.132 0.000 1.049 7 K CA 1.232 57.312 56.287 -0.346 0.000 0.933 7 K CB 0.172 32.413 32.500 -0.433 0.000 0.714 7 K HN 0.676 nan 8.250 nan 0.000 0.438 8 T N -0.790 113.653 114.554 -0.185 0.000 2.977 8 T HA 0.359 4.742 4.350 0.053 0.000 0.345 8 T C -2.420 172.187 174.700 -0.155 0.000 1.562 8 T CA -0.786 61.236 62.100 -0.131 0.000 1.090 8 T CB 0.944 69.744 68.868 -0.112 0.000 1.383 8 T HN 0.026 nan 8.240 nan 0.000 0.484 9 L N 4.363 125.513 121.223 -0.121 0.000 2.353 9 L HA 0.926 5.298 4.340 0.053 0.000 0.270 9 L C -0.242 176.568 176.870 -0.100 0.000 1.003 9 L CA -0.278 54.488 54.840 -0.124 0.000 0.862 9 L CB 0.310 42.305 42.059 -0.107 0.000 1.221 9 L HN 0.768 nan 8.230 nan 0.000 0.430 10 A N 4.821 127.573 122.820 -0.113 0.000 2.269 10 A HA 0.774 5.126 4.320 0.053 0.000 0.327 10 A C -0.787 176.760 177.584 -0.061 0.000 1.112 10 A CA -0.712 51.277 52.037 -0.081 0.000 0.865 10 A CB 0.800 19.748 19.000 -0.088 0.000 1.227 10 A HN 0.692 nan 8.150 nan 0.000 0.498 11 L N 1.288 122.494 121.223 -0.028 0.000 2.264 11 L HA 0.219 4.591 4.340 0.053 0.000 0.289 11 L C -0.199 176.680 176.870 0.015 0.000 1.044 11 L CA -0.520 54.321 54.840 0.002 0.000 0.807 11 L CB 1.100 43.168 42.059 0.015 0.000 1.192 11 L HN 0.865 nan 8.230 nan 0.000 0.425 12 D N 2.014 122.442 120.400 0.048 0.000 2.493 12 D HA -0.040 4.632 4.640 0.053 0.000 0.240 12 D C 1.054 177.400 176.300 0.077 0.000 1.142 12 D CA 0.164 54.219 54.000 0.091 0.000 0.872 12 D CB 0.851 41.784 40.800 0.222 0.000 1.173 12 D HN 0.324 nan 8.370 nan 0.000 0.467 13 R N 2.213 122.751 120.500 0.063 0.000 2.339 13 R HA 0.052 4.424 4.340 0.053 0.000 0.199 13 R C 0.717 177.044 176.300 0.046 0.000 1.018 13 R CA 0.327 56.454 56.100 0.044 0.000 1.036 13 R CB 0.177 30.497 30.300 0.033 0.000 0.899 13 R HN 0.335 nan 8.270 nan 0.000 0.473 14 V N -1.990 117.959 119.914 0.059 0.000 3.949 14 V HA -0.046 4.106 4.120 0.053 0.000 0.195 14 V C 1.819 177.941 176.094 0.048 0.000 1.114 14 V CA 0.650 62.977 62.300 0.045 0.000 1.384 14 V CB -0.476 31.369 31.823 0.037 0.000 1.685 14 V HN 0.273 nan 8.190 nan 0.000 0.492 15 S N 0.999 116.731 115.700 0.052 0.000 2.421 15 S HA -0.367 4.135 4.470 0.053 0.000 0.239 15 S C 1.057 175.692 174.600 0.059 0.000 1.054 15 S CA 1.957 60.183 58.200 0.044 0.000 1.035 15 S CB -1.021 62.201 63.200 0.036 0.000 0.840 15 S HN 0.769 nan 8.310 nan 0.000 0.475 16 N N 0.895 119.642 118.700 0.077 0.000 2.783 16 N HA -0.144 4.628 4.740 0.053 0.000 0.247 16 N C -0.283 175.270 175.510 0.071 0.000 1.089 16 N CA 1.015 54.103 53.050 0.064 0.000 0.690 16 N CB -1.489 37.024 38.487 0.043 0.000 0.991 16 N HN 0.956 nan 8.380 nan 0.000 0.552 17 T N -3.412 111.204 114.554 0.104 0.000 2.930 17 T HA 0.729 5.111 4.350 0.053 0.000 0.290 17 T C -2.920 171.843 174.700 0.105 0.000 1.052 17 T CA -1.970 60.194 62.100 0.108 0.000 1.017 17 T CB 2.544 71.494 68.868 0.136 0.000 1.137 17 T HN -0.213 nan 8.240 nan 0.000 0.511 18 P HA 0.392 nan 4.420 nan 0.000 0.269 18 P C -1.036 176.241 177.300 -0.038 0.000 1.209 18 P CA -0.469 62.640 63.100 0.014 0.000 0.776 18 P CB 0.772 32.479 31.700 0.011 0.000 0.876 19 V N 3.691 123.513 119.914 -0.153 0.000 2.925 19 V HA 0.522 4.674 4.120 0.053 0.000 0.311 19 V C -1.254 174.646 176.094 -0.323 0.000 1.104 19 V CA -0.859 61.227 62.300 -0.358 0.000 0.954 19 V CB 2.552 34.008 31.823 -0.611 0.000 1.022 19 V HN 0.149 nan 8.190 nan 0.000 0.427 20 V N 6.746 126.431 119.914 -0.381 0.000 2.448 20 V HA 0.550 4.703 4.120 0.053 0.000 0.295 20 V C -0.438 175.430 176.094 -0.378 0.000 1.025 20 V CA -0.640 61.468 62.300 -0.320 0.000 0.859 20 V CB 1.594 33.256 31.823 -0.268 0.000 0.988 20 V HN 0.659 nan 8.190 nan 0.000 0.431 21 I N 5.816 126.183 120.570 -0.338 0.000 2.291 21 I HA 0.364 4.566 4.170 0.053 0.000 0.290 21 I C -0.121 175.748 176.117 -0.413 0.000 1.050 21 I CA -0.339 60.750 61.300 -0.352 0.000 1.245 21 I CB 0.979 38.798 38.000 -0.302 0.000 1.405 21 I HN 0.432 nan 8.210 nan 0.000 0.478 22 L N 5.732 126.707 121.223 -0.413 0.000 2.260 22 L HA 0.436 4.808 4.340 0.053 0.000 0.289 22 L C 1.042 177.568 176.870 -0.575 0.000 1.057 22 L CA -0.372 54.185 54.840 -0.472 0.000 0.811 22 L CB 1.179 43.038 42.059 -0.334 0.000 1.184 22 L HN 0.675 nan 8.230 nan 0.000 0.429 23 G N 4.534 112.699 108.800 -1.057 0.000 2.432 23 G HA2 0.391 4.383 3.960 0.053 0.000 0.257 23 G HA3 0.391 4.383 3.960 0.053 0.000 0.257 23 G C -0.124 174.446 174.900 -0.550 0.000 1.238 23 G CA -0.501 43.842 45.100 -1.261 0.000 0.838 23 G HN 0.399 nan 8.290 nan 0.000 0.547 24 I N 1.913 122.428 120.570 -0.092 0.000 2.377 24 I HA 0.182 4.384 4.170 0.053 0.000 0.282 24 I C 0.620 176.903 176.117 0.275 0.000 1.091 24 I CA -1.118 60.239 61.300 0.095 0.000 1.207 24 I CB 0.166 38.192 38.000 0.043 0.000 1.429 24 I HN 0.560 nan 8.210 nan 0.000 0.491 25 E N 3.256 123.713 120.200 0.428 0.000 2.892 25 E HA 0.074 4.456 4.350 0.053 0.000 0.273 25 E C 1.391 178.071 176.600 0.134 0.000 0.921 25 E CA 1.978 58.531 56.400 0.256 0.000 0.968 25 E CB 0.249 30.012 29.700 0.105 0.000 0.941 25 E HN 0.868 nan 8.360 nan 0.000 0.492 26 G N 2.283 111.129 108.800 0.076 0.000 2.199 26 G HA2 -0.287 3.705 3.960 0.053 0.000 0.254 26 G HA3 -0.287 3.705 3.960 0.053 0.000 0.254 26 G C 0.287 175.226 174.900 0.065 0.000 0.982 26 G CA 0.535 45.666 45.100 0.052 0.000 0.632 26 G HN 0.952 nan 8.290 nan 0.000 0.529 27 T N -3.067 111.546 114.554 0.098 0.000 2.883 27 T HA 0.626 5.008 4.350 0.053 0.000 0.296 27 T C 0.167 174.928 174.700 0.102 0.000 1.117 27 T CA -0.215 61.936 62.100 0.085 0.000 1.006 27 T CB 1.678 70.592 68.868 0.077 0.000 1.191 27 T HN -0.093 nan 8.240 nan 0.000 0.508 28 N N 0.389 119.132 118.700 0.071 0.000 2.322 28 N HA 0.210 4.982 4.740 0.053 0.000 0.216 28 N C -0.075 175.462 175.510 0.044 0.000 1.144 28 N CA -0.098 52.991 53.050 0.065 0.000 0.830 28 N CB -0.102 38.412 38.487 0.045 0.000 1.034 28 N HN 0.401 nan 8.380 nan 0.000 0.484 29 R N 0.085 120.610 120.500 0.042 0.000 2.540 29 R HA 0.557 4.929 4.340 0.053 0.000 0.287 29 R C -0.262 176.013 176.300 -0.041 0.000 0.980 29 R CA -0.757 55.350 56.100 0.010 0.000 0.966 29 R CB 1.885 32.199 30.300 0.022 0.000 1.106 29 R HN -0.099 nan 8.270 nan 0.000 0.480 30 V N 0.210 120.081 119.914 -0.071 0.000 2.876 30 V HA 0.654 4.806 4.120 0.053 0.000 0.312 30 V C -1.221 174.799 176.094 -0.123 0.000 1.085 30 V CA -1.147 61.063 62.300 -0.151 0.000 0.945 30 V CB 1.978 33.694 31.823 -0.179 0.000 1.017 30 V HN 0.618 nan 8.190 nan 0.000 0.428 31 L N 5.597 126.713 121.223 -0.179 0.000 2.343 31 L HA 0.814 5.186 4.340 0.053 0.000 0.278 31 L C -2.697 174.010 176.870 -0.271 0.000 0.996 31 L CA -1.656 53.090 54.840 -0.157 0.000 0.831 31 L CB 2.388 44.366 42.059 -0.135 0.000 1.232 31 L HN 0.660 nan 8.230 nan 0.000 0.413 32 P HA 0.385 nan 4.420 nan 0.000 0.292 32 P C -1.070 175.922 177.300 -0.513 0.000 1.287 32 P CA -0.135 62.679 63.100 -0.476 0.000 0.800 32 P CB 1.546 32.901 31.700 -0.575 0.000 0.945 33 I N 3.073 123.311 120.570 -0.553 0.000 2.466 33 I HA 0.341 4.543 4.170 0.053 0.000 0.289 33 I C -0.005 175.983 176.117 -0.214 0.000 1.026 33 I CA -0.623 60.465 61.300 -0.354 0.000 1.078 33 I CB 1.931 39.631 38.000 -0.500 0.000 1.249 33 I HN 0.208 nan 8.210 nan 0.000 0.429 34 W N 8.018 129.319 121.300 0.001 0.000 2.332 34 W HA 0.465 5.153 4.660 0.046 0.000 0.306 34 W C -0.003 176.520 176.519 0.007 0.000 1.149 34 W CA -0.413 56.934 57.345 0.003 0.000 1.271 34 W CB 1.046 30.519 29.460 0.022 0.000 1.243 34 W HN 0.362 nan 8.180 nan 0.000 0.459 35 I N 0.356 121.015 120.570 0.149 0.000 3.100 35 I HA 0.899 5.101 4.170 0.053 0.000 0.312 35 I C 0.671 176.844 176.117 0.094 0.000 1.063 35 I CA -0.982 60.375 61.300 0.094 0.000 1.031 35 I CB 0.857 38.872 38.000 0.026 0.000 1.243 35 I HN 0.285 nan 8.210 nan 0.000 0.483 36 G N 0.243 109.084 108.800 0.069 0.000 2.572 36 G HA2 0.424 4.416 3.960 0.053 0.000 0.261 36 G HA3 0.424 4.416 3.960 0.053 0.000 0.261 36 G C 0.786 175.722 174.900 0.059 0.000 1.197 36 G CA -0.154 44.983 45.100 0.061 0.000 0.870 36 G HN 1.003 nan 8.290 nan 0.000 0.548 37 A N 0.725 123.577 122.820 0.055 0.000 1.908 37 A HA 0.092 4.444 4.320 0.053 0.000 0.218 37 A C 2.729 180.354 177.584 0.067 0.000 1.181 37 A CA 2.617 54.688 52.037 0.057 0.000 0.627 37 A CB -0.810 18.217 19.000 0.046 0.000 0.818 37 A HN 1.292 nan 8.150 nan 0.000 0.445 38 A N -0.394 122.458 122.820 0.055 0.000 1.930 38 A HA -0.077 4.275 4.320 0.053 0.000 0.217 38 A C 1.859 179.501 177.584 0.097 0.000 1.175 38 A CA 1.826 53.899 52.037 0.060 0.000 0.627 38 A CB -0.414 18.609 19.000 0.037 0.000 0.815 38 A HN 0.517 nan 8.150 nan 0.000 0.443 39 E N -0.043 120.206 120.200 0.081 0.000 2.106 39 E HA 0.015 4.397 4.350 0.053 0.000 0.192 39 E C 2.092 178.724 176.600 0.053 0.000 0.984 39 E CA 0.942 57.387 56.400 0.076 0.000 0.806 39 E CB -0.656 29.079 29.700 0.059 0.000 0.750 39 E HN 0.525 nan 8.360 nan 0.000 0.458 40 G N 0.282 109.114 108.800 0.054 0.000 2.514 40 G HA2 -0.408 3.584 3.960 0.053 0.000 0.217 40 G HA3 -0.408 3.584 3.960 0.053 0.000 0.217 40 G C 1.493 176.436 174.900 0.072 0.000 1.198 40 G CA 1.576 46.701 45.100 0.041 0.000 0.780 40 G HN 0.428 nan 8.290 nan 0.000 0.565 41 H N 0.846 119.926 119.070 0.016 0.000 2.319 41 H HA 0.039 4.606 4.556 0.018 0.000 0.299 41 H C 2.812 178.162 175.328 0.036 0.000 1.092 41 H CA 1.907 57.973 56.048 0.029 0.000 1.302 41 H CB -0.195 29.593 29.762 0.043 0.000 1.373 41 H HN 0.328 nan 8.280 nan 0.000 0.497 42 A N 0.503 123.467 122.820 0.240 0.000 1.958 42 A HA -0.206 4.146 4.320 0.053 0.000 0.221 42 A C 2.323 179.907 177.584 -0.001 0.000 1.178 42 A CA 1.864 53.986 52.037 0.141 0.000 0.642 42 A CB -0.818 18.260 19.000 0.130 0.000 0.816 42 A HN 0.492 nan 8.150 nan 0.000 0.453 43 L N -0.697 120.507 121.223 -0.033 0.000 2.068 43 L HA 0.130 4.502 4.340 0.053 0.000 0.204 43 L C 2.735 179.555 176.870 -0.083 0.000 1.076 43 L CA 1.975 56.768 54.840 -0.079 0.000 0.753 43 L CB -1.116 40.896 42.059 -0.078 0.000 0.910 43 L HN 0.339 nan 8.230 nan 0.000 0.439 44 A N -0.370 122.397 122.820 -0.089 0.000 1.997 44 A HA -0.224 4.128 4.320 0.053 0.000 0.221 44 A C 2.233 179.735 177.584 -0.138 0.000 1.172 44 A CA 2.234 54.199 52.037 -0.120 0.000 0.645 44 A CB -0.927 17.980 19.000 -0.154 0.000 0.813 44 A HN 0.533 nan 8.150 nan 0.000 0.454 45 L N -1.393 119.751 121.223 -0.131 0.000 2.109 45 L HA -0.085 4.287 4.340 0.053 0.000 0.207 45 L C 3.032 179.838 176.870 -0.107 0.000 1.086 45 L CA 0.877 55.642 54.840 -0.124 0.000 0.760 45 L CB -0.586 41.454 42.059 -0.033 0.000 0.910 45 L HN 0.407 nan 8.230 nan 0.000 0.437 46 A N 0.011 122.783 122.820 -0.080 0.000 1.898 46 A HA -0.165 4.187 4.320 0.053 0.000 0.216 46 A C 2.327 179.867 177.584 -0.075 0.000 1.181 46 A CA 1.389 53.381 52.037 -0.075 0.000 0.620 46 A CB -0.397 18.552 19.000 -0.084 0.000 0.819 46 A HN 0.285 nan 8.150 nan 0.000 0.442 47 M N -0.534 119.019 119.600 -0.078 0.000 2.086 47 M HA -0.144 4.368 4.480 0.053 0.000 0.261 47 M C 1.722 177.980 176.300 -0.070 0.000 1.067 47 M CA 1.411 56.671 55.300 -0.067 0.000 1.116 47 M CB -0.434 32.125 32.600 -0.067 0.000 1.348 47 M HN 0.378 nan 8.290 nan 0.000 0.407 48 E N 0.719 120.865 120.200 -0.091 0.000 2.463 48 E HA -0.089 4.293 4.350 0.053 0.000 0.201 48 E C -0.221 176.318 176.600 -0.102 0.000 1.045 48 E CA 0.367 56.708 56.400 -0.098 0.000 0.872 48 E CB -0.188 29.438 29.700 -0.123 0.000 0.797 48 E HN 0.410 nan 8.360 nan 0.000 0.538 49 K N 0.633 120.976 120.400 -0.095 0.000 4.405 49 K HA -0.209 4.143 4.320 0.053 0.000 0.287 49 K C -0.311 176.217 176.600 -0.119 0.000 0.905 49 K CA 0.278 56.513 56.287 -0.087 0.000 0.867 49 K CB -1.025 31.438 32.500 -0.062 0.000 1.652 49 K HN 0.067 nan 8.250 nan 0.000 0.435 50 M N 1.342 120.839 119.600 -0.171 0.000 2.101 50 M HA 0.218 4.730 4.480 0.053 0.000 0.340 50 M C -0.100 176.013 176.300 -0.312 0.000 1.057 50 M CA 0.010 55.136 55.300 -0.290 0.000 0.984 50 M CB 1.255 33.610 32.600 -0.408 0.000 1.560 50 M HN 0.266 nan 8.290 nan 0.000 0.435 51 E N 4.384 124.437 120.200 -0.244 0.000 2.257 51 E HA 0.466 4.848 4.350 0.053 0.000 0.278 51 E C -1.763 174.760 176.600 -0.128 0.000 1.049 51 E CA -0.050 56.269 56.400 -0.134 0.000 0.876 51 E CB 0.193 29.860 29.700 -0.055 0.000 1.035 51 E HN 0.550 nan 8.360 nan 0.000 0.419 52 F N 2.530 122.489 119.950 0.016 0.000 2.546 52 F HA 0.521 5.073 4.527 0.041 0.000 0.320 52 F C -1.324 174.487 175.800 0.018 0.000 1.076 52 F CA -2.351 55.661 58.000 0.020 0.000 0.928 52 F CB 2.602 41.619 39.000 0.029 0.000 1.189 52 F HN 0.363 nan 8.300 nan 0.000 0.465 53 P HA 0.133 nan 4.420 nan 0.000 0.249 53 P C -0.282 177.062 177.300 0.073 0.000 1.229 53 P CA 0.496 63.670 63.100 0.123 0.000 0.788 53 P CB 0.478 32.230 31.700 0.088 0.000 1.072 54 R N 0.829 121.369 120.500 0.067 0.000 2.604 54 R HA 0.375 4.747 4.340 0.053 0.000 0.281 54 R C -2.884 173.448 176.300 0.053 0.000 1.020 54 R CA -2.089 54.025 56.100 0.023 0.000 0.899 54 R CB 1.115 31.390 30.300 -0.042 0.000 1.205 54 R HN -0.038 nan 8.270 nan 0.000 0.450 55 P HA 0.149 nan 4.420 nan 0.000 0.270 55 P C 0.000 177.334 177.300 0.057 0.000 1.242 55 P CA -0.034 63.107 63.100 0.067 0.000 0.768 55 P CB 0.655 32.383 31.700 0.046 0.000 0.820 56 L N 2.376 123.659 121.223 0.099 0.000 2.490 56 L HA 0.141 4.513 4.340 0.053 0.000 0.245 56 L C 2.120 179.032 176.870 0.071 0.000 1.185 56 L CA -0.336 54.561 54.840 0.095 0.000 0.813 56 L CB -0.201 41.966 42.059 0.179 0.000 1.233 56 L HN 0.294 nan 8.230 nan 0.000 0.489 57 T N -1.842 112.732 114.554 0.034 0.000 2.833 57 T HA -0.172 4.210 4.350 0.053 0.000 0.269 57 T C 1.545 176.145 174.700 -0.167 0.000 1.054 57 T CA 1.631 63.675 62.100 -0.093 0.000 1.135 57 T CB -0.327 68.433 68.868 -0.179 0.000 0.869 57 T HN 0.502 nan 8.240 nan 0.000 0.466 58 H N 0.772 119.868 119.070 0.043 0.000 2.512 58 H HA 0.105 4.691 4.556 0.050 0.000 0.279 58 H C 2.084 177.436 175.328 0.040 0.000 0.999 58 H CA 0.688 56.760 56.048 0.040 0.000 1.283 58 H CB -0.044 29.743 29.762 0.041 0.000 1.421 58 H HN 0.300 nan 8.280 nan 0.000 0.554 59 D N 0.573 121.061 120.400 0.148 0.000 2.117 59 D HA -0.133 4.540 4.640 0.053 0.000 0.197 59 D C 2.097 178.434 176.300 0.061 0.000 0.987 59 D CA 0.624 54.683 54.000 0.098 0.000 0.829 59 D CB -0.160 40.699 40.800 0.098 0.000 0.961 59 D HN 0.195 nan 8.370 nan 0.000 0.460 60 L N 1.247 122.494 121.223 0.039 0.000 2.042 60 L HA -0.120 4.252 4.340 0.053 0.000 0.210 60 L C 2.320 179.200 176.870 0.016 0.000 1.076 60 L CA 1.268 56.118 54.840 0.017 0.000 0.749 60 L CB -0.921 41.134 42.059 -0.006 0.000 0.893 60 L HN 0.019 nan 8.230 nan 0.000 0.432 61 L N -1.439 119.792 121.223 0.013 0.000 2.017 61 L HA -0.227 4.145 4.340 0.053 0.000 0.208 61 L C 2.372 179.263 176.870 0.036 0.000 1.073 61 L CA 1.463 56.314 54.840 0.017 0.000 0.745 61 L CB -0.191 41.880 42.059 0.020 0.000 0.894 61 L HN 0.263 nan 8.230 nan 0.000 0.432 62 L N -1.328 119.926 121.223 0.052 0.000 2.201 62 L HA -0.168 4.204 4.340 0.053 0.000 0.212 62 L C 2.572 179.464 176.870 0.037 0.000 1.105 62 L CA 0.810 55.679 54.840 0.050 0.000 0.775 62 L CB -0.507 41.587 42.059 0.059 0.000 0.913 62 L HN 0.219 nan 8.230 nan 0.000 0.440 63 S N -0.328 115.393 115.700 0.034 0.000 2.356 63 S HA -0.157 4.345 4.470 0.053 0.000 0.223 63 S C 2.073 176.686 174.600 0.022 0.000 1.032 63 S CA 1.237 59.453 58.200 0.026 0.000 1.005 63 S CB -0.174 63.040 63.200 0.023 0.000 0.867 63 S HN 0.150 nan 8.310 nan 0.000 0.449 64 V N 2.322 122.248 119.914 0.019 0.000 2.287 64 V HA -0.212 3.940 4.120 0.053 0.000 0.248 64 V C 2.214 178.319 176.094 0.019 0.000 1.053 64 V CA 1.670 63.980 62.300 0.016 0.000 1.027 64 V CB -0.753 31.078 31.823 0.013 0.000 0.646 64 V HN 0.414 nan 8.190 nan 0.000 0.447 65 L N -0.165 121.072 121.223 0.023 0.000 1.990 65 L HA -0.286 4.086 4.340 0.053 0.000 0.213 65 L C 2.640 179.523 176.870 0.022 0.000 1.072 65 L CA 2.437 57.292 54.840 0.025 0.000 0.755 65 L CB -0.688 41.389 42.059 0.031 0.000 0.889 65 L HN 0.503 nan 8.230 nan 0.000 0.432 66 E N 0.019 120.233 120.200 0.023 0.000 2.033 66 E HA -0.252 4.130 4.350 0.053 0.000 0.199 66 E C 2.163 178.773 176.600 0.017 0.000 1.011 66 E CA 1.979 58.391 56.400 0.020 0.000 0.815 66 E CB -0.105 29.608 29.700 0.021 0.000 0.755 66 E HN 0.287 nan 8.360 nan 0.000 0.451 67 S N 0.091 115.800 115.700 0.016 0.000 2.420 67 S HA -0.094 4.408 4.470 0.053 0.000 0.237 67 S C 1.409 176.016 174.600 0.012 0.000 1.023 67 S CA 0.978 59.186 58.200 0.013 0.000 0.991 67 S CB -0.145 63.063 63.200 0.013 0.000 0.792 67 S HN 0.316 nan 8.310 nan 0.000 0.488 68 L N 1.811 123.042 121.223 0.013 0.000 2.783 68 L HA 0.182 4.554 4.340 0.053 0.000 0.236 68 L C -0.238 176.640 176.870 0.013 0.000 1.225 68 L CA -0.165 54.682 54.840 0.013 0.000 1.026 68 L CB -0.542 41.525 42.059 0.013 0.000 1.314 68 L HN 0.272 nan 8.230 nan 0.000 0.489 69 E N 0.208 120.416 120.200 0.013 0.000 2.024 69 E HA -0.193 4.189 4.350 0.053 0.000 0.163 69 E C 0.019 176.628 176.600 0.014 0.000 1.490 69 E CA 0.435 56.843 56.400 0.013 0.000 0.586 69 E CB -1.095 28.611 29.700 0.011 0.000 1.041 69 E HN 0.483 nan 8.360 nan 0.000 0.296 70 A N 2.027 124.857 122.820 0.017 0.000 2.581 70 A HA 0.834 5.186 4.320 0.053 0.000 0.290 70 A C -0.805 176.792 177.584 0.023 0.000 1.119 70 A CA -0.503 51.545 52.037 0.019 0.000 0.670 70 A CB 2.064 21.076 19.000 0.020 0.000 1.280 70 A HN 0.456 nan 8.150 nan 0.000 0.425 71 R N 0.266 120.782 120.500 0.026 0.000 2.629 71 R HA 0.558 4.930 4.340 0.053 0.000 0.266 71 R C -1.727 174.594 176.300 0.036 0.000 1.051 71 R CA -0.518 55.599 56.100 0.030 0.000 0.895 71 R CB 0.775 31.091 30.300 0.027 0.000 1.246 71 R HN 0.651 nan 8.270 nan 0.000 0.459 72 V N 2.522 122.461 119.914 0.041 0.000 2.788 72 V HA -0.064 4.088 4.120 0.053 0.000 0.307 72 V C 0.928 177.053 176.094 0.051 0.000 1.069 72 V CA 1.288 63.618 62.300 0.049 0.000 1.173 72 V CB 0.938 32.793 31.823 0.053 0.000 0.925 72 V HN 1.002 nan 8.190 nan 0.000 0.492 73 D N 1.650 122.086 120.400 0.061 0.000 2.716 73 D HA 0.224 4.896 4.640 0.053 0.000 0.273 73 D C 0.452 176.815 176.300 0.105 0.000 1.024 73 D CA 0.377 54.418 54.000 0.068 0.000 0.944 73 D CB 0.487 41.319 40.800 0.053 0.000 1.186 73 D HN 0.741 nan 8.370 nan 0.000 0.485 74 K N -1.457 119.016 120.400 0.123 0.000 2.711 74 K HA 0.501 4.853 4.320 0.053 0.000 0.294 74 K C -2.097 174.612 176.600 0.183 0.000 1.037 74 K CA -1.001 55.407 56.287 0.202 0.000 0.858 74 K CB 1.580 34.267 32.500 0.312 0.000 1.521 74 K HN -0.143 nan 8.250 nan 0.000 0.386 75 V N 1.977 122.033 119.914 0.236 0.000 2.655 75 V HA 0.463 4.615 4.120 0.053 0.000 0.301 75 V C -1.341 174.890 176.094 0.229 0.000 1.082 75 V CA -0.612 61.797 62.300 0.181 0.000 0.899 75 V CB 1.687 33.580 31.823 0.117 0.000 1.014 75 V HN 0.655 nan 8.190 nan 0.000 0.429 76 I N 6.393 127.097 120.570 0.222 0.000 2.418 76 I HA 0.505 4.707 4.170 0.053 0.000 0.287 76 I C -0.787 175.488 176.117 0.263 0.000 1.008 76 I CA -0.579 60.877 61.300 0.259 0.000 1.104 76 I CB 1.988 40.123 38.000 0.226 0.000 1.264 76 I HN 0.412 nan 8.210 nan 0.000 0.438 77 I N 5.918 126.612 120.570 0.207 0.000 2.315 77 I HA 0.149 4.351 4.170 0.053 0.000 0.291 77 I C 0.761 177.009 176.117 0.219 0.000 1.006 77 I CA 0.087 61.482 61.300 0.159 0.000 1.265 77 I CB 0.551 38.586 38.000 0.058 0.000 1.387 77 I HN 0.659 nan 8.210 nan 0.000 0.475 78 H N 1.458 120.659 119.070 0.218 0.000 3.255 78 H HA 0.506 5.094 4.556 0.054 0.000 0.256 78 H C -0.159 175.280 175.328 0.186 0.000 1.049 78 H CA -0.307 55.850 56.048 0.183 0.000 1.202 78 H CB 0.533 30.376 29.762 0.135 0.000 1.497 78 H HN 0.375 nan 8.280 nan 0.000 0.503 79 S N 0.417 116.085 115.700 -0.053 0.000 2.556 79 S HA 0.454 4.956 4.470 0.053 0.000 0.271 79 S C -1.796 172.839 174.600 0.058 0.000 1.135 79 S CA -0.851 57.376 58.200 0.045 0.000 0.858 79 S CB 2.467 65.635 63.200 -0.053 0.000 1.114 79 S HN 0.292 nan 8.310 nan 0.000 0.468 80 L N 2.588 123.781 121.223 -0.050 0.000 2.342 80 L HA 0.710 5.082 4.340 0.053 0.000 0.276 80 L C -0.872 175.916 176.870 -0.137 0.000 0.997 80 L CA -0.283 54.364 54.840 -0.322 0.000 0.838 80 L CB 1.018 42.657 42.059 -0.700 0.000 1.224 80 L HN 0.636 nan 8.230 nan 0.000 0.416 81 K N 3.788 124.172 120.400 -0.028 0.000 2.394 81 K HA 0.449 4.801 4.320 0.053 0.000 0.260 81 K C -0.780 175.812 176.600 -0.014 0.000 0.967 81 K CA -0.156 56.134 56.287 0.005 0.000 0.855 81 K CB 0.796 33.320 32.500 0.039 0.000 1.101 81 K HN 0.656 nan 8.250 nan 0.000 0.433 82 D N 4.699 125.064 120.400 -0.057 0.000 3.038 82 D HA -0.229 4.443 4.640 0.053 0.000 0.229 82 D C -0.554 175.687 176.300 -0.097 0.000 1.182 82 D CA 0.999 54.962 54.000 -0.062 0.000 0.852 82 D CB -0.689 40.096 40.800 -0.025 0.000 0.932 82 D HN 0.854 nan 8.370 nan 0.000 0.406 83 N N -1.024 117.576 118.700 -0.166 0.000 2.713 83 N HA -0.205 4.567 4.740 0.053 0.000 0.251 83 N C -0.660 174.749 175.510 -0.168 0.000 1.117 83 N CA 1.751 54.692 53.050 -0.183 0.000 0.770 83 N CB -0.610 37.795 38.487 -0.136 0.000 1.137 83 N HN 0.444 nan 8.380 nan 0.000 0.566 84 T N 0.300 114.733 114.554 -0.202 0.000 2.863 84 T HA 0.585 4.967 4.350 0.053 0.000 0.285 84 T C -0.531 174.023 174.700 -0.243 0.000 1.009 84 T CA -0.349 61.650 62.100 -0.169 0.000 0.989 84 T CB 1.353 70.138 68.868 -0.138 0.000 1.004 84 T HN 0.005 nan 8.240 nan 0.000 0.455 85 F N 2.341 122.233 119.950 -0.096 0.000 2.426 85 F HA 0.500 5.059 4.527 0.053 0.000 0.348 85 F C -0.648 175.059 175.800 -0.155 0.000 1.124 85 F CA -1.000 56.975 58.000 -0.041 0.000 1.008 85 F CB 0.996 39.979 39.000 -0.027 0.000 1.139 85 F HN 0.495 nan 8.300 nan 0.000 0.452 86 Y N 2.649 122.933 120.300 -0.027 0.000 2.328 86 Y HA 0.647 5.231 4.550 0.056 0.000 0.337 86 Y C 0.304 176.019 175.900 -0.308 0.000 1.008 86 Y CA -0.864 57.143 58.100 -0.155 0.000 1.129 86 Y CB 1.074 39.384 38.460 -0.251 0.000 1.185 86 Y HN 0.631 nan 8.280 nan 0.000 0.476 87 A N 1.842 124.713 122.820 0.086 0.000 2.350 87 A HA 0.858 5.210 4.320 0.053 0.000 0.318 87 A C -0.607 177.179 177.584 0.337 0.000 1.132 87 A CA -0.751 51.401 52.037 0.192 0.000 0.811 87 A CB 1.027 20.107 19.000 0.132 0.000 1.313 87 A HN 0.592 nan 8.150 nan 0.000 0.454 88 T N 1.550 116.320 114.554 0.360 0.000 2.786 88 T HA 0.467 4.849 4.350 0.053 0.000 0.283 88 T C -0.731 174.064 174.700 0.158 0.000 0.992 88 T CA -0.114 62.125 62.100 0.231 0.000 0.954 88 T CB 0.716 69.675 68.868 0.152 0.000 0.934 88 T HN 0.640 nan 8.240 nan 0.000 0.440 89 L N 5.568 126.864 121.223 0.122 0.000 2.257 89 L HA 0.638 5.010 4.340 0.053 0.000 0.290 89 L C -0.821 176.097 176.870 0.079 0.000 1.044 89 L CA -0.309 54.590 54.840 0.099 0.000 0.810 89 L CB 0.688 42.801 42.059 0.090 0.000 1.193 89 L HN 0.375 nan 8.230 nan 0.000 0.425 90 V N 6.911 126.869 119.914 0.075 0.000 2.348 90 V HA 0.334 4.486 4.120 0.053 0.000 0.270 90 V C 0.367 176.491 176.094 0.051 0.000 1.037 90 V CA -0.550 61.782 62.300 0.053 0.000 0.872 90 V CB 0.815 32.664 31.823 0.043 0.000 1.002 90 V HN 0.557 nan 8.190 nan 0.000 0.464 91 I N 5.080 125.675 120.570 0.042 0.000 2.581 91 I HA 0.440 4.642 4.170 0.053 0.000 0.288 91 I C 0.407 176.541 176.117 0.028 0.000 1.047 91 I CA -0.082 61.240 61.300 0.037 0.000 1.374 91 I CB 0.863 38.883 38.000 0.033 0.000 1.423 91 I HN 0.616 nan 8.210 nan 0.000 0.549 92 R N 3.179 123.696 120.500 0.027 0.000 2.599 92 R HA 0.317 4.689 4.340 0.053 0.000 0.295 92 R C -1.133 175.178 176.300 0.019 0.000 0.963 92 R CA -0.598 55.514 56.100 0.020 0.000 0.883 92 R CB 1.339 31.651 30.300 0.020 0.000 1.171 92 R HN 0.549 nan 8.270 nan 0.000 0.450 93 D N 5.328 125.736 120.400 0.014 0.000 2.500 93 D HA 0.114 4.786 4.640 0.053 0.000 0.219 93 D C 1.273 177.580 176.300 0.011 0.000 1.137 93 D CA -0.296 53.712 54.000 0.013 0.000 0.946 93 D CB 0.599 41.406 40.800 0.011 0.000 1.022 93 D HN 0.627 nan 8.370 nan 0.000 0.518 94 L N 1.706 122.937 121.223 0.013 0.000 2.211 94 L HA -0.204 4.168 4.340 0.053 0.000 0.216 94 L C 1.761 178.637 176.870 0.009 0.000 1.092 94 L CA 1.432 56.279 54.840 0.011 0.000 0.767 94 L CB -0.944 41.122 42.059 0.012 0.000 0.894 94 L HN 0.462 nan 8.230 nan 0.000 0.437 105 A N 1.835 124.653 122.820 -0.003 0.000 2.640 105 A HA 0.614 4.966 4.320 0.053 0.000 0.282 105 A C 0.229 177.815 177.584 0.003 0.000 1.357 105 A CA 0.101 52.138 52.037 0.001 0.000 0.946 105 A CB -0.459 18.543 19.000 0.003 0.000 1.065 105 A HN 0.694 nan 8.150 nan 0.000 0.541 106 L N -0.119 121.104 121.223 -0.000 0.000 2.357 106 L HA 0.551 4.923 4.340 0.053 0.000 0.273 106 L C -0.574 176.298 176.870 0.004 0.000 1.080 106 L CA -0.508 54.333 54.840 0.002 0.000 0.803 106 L CB 1.594 43.651 42.059 -0.004 0.000 1.174 106 L HN 0.261 nan 8.230 nan 0.000 0.443 107 I N 1.018 121.595 120.570 0.011 0.000 2.436 107 I HA 0.249 4.451 4.170 0.053 0.000 0.289 107 I C -0.970 175.158 176.117 0.018 0.000 1.010 107 I CA -0.556 60.752 61.300 0.013 0.000 1.098 107 I CB 1.682 39.693 38.000 0.017 0.000 1.266 107 I HN 0.373 nan 8.210 nan 0.000 0.434 108 D N 7.477 127.885 120.400 0.014 0.000 2.325 108 D HA 0.421 5.093 4.640 0.053 0.000 0.251 108 D C -0.179 176.142 176.300 0.034 0.000 1.196 108 D CA 0.209 54.221 54.000 0.021 0.000 0.866 108 D CB 1.098 41.898 40.800 0.001 0.000 1.101 108 D HN 0.299 nan 8.370 nan 0.000 0.476 109 I N 1.523 122.123 120.570 0.050 0.000 2.404 109 I HA 0.121 4.323 4.170 0.053 0.000 0.293 109 I C 0.424 176.593 176.117 0.087 0.000 0.992 109 I CA -1.063 60.273 61.300 0.060 0.000 1.149 109 I CB 1.727 39.761 38.000 0.056 0.000 1.315 109 I HN 0.131 nan 8.210 nan 0.000 0.446 110 D N 4.398 124.856 120.400 0.097 0.000 2.382 110 D HA 0.332 5.004 4.640 0.053 0.000 0.245 110 D C -0.495 175.876 176.300 0.119 0.000 1.120 110 D CA 0.440 54.523 54.000 0.139 0.000 0.890 110 D CB 1.044 41.934 40.800 0.150 0.000 1.201 110 D HN 0.522 nan 8.370 nan 0.000 0.433 111 S N 2.133 117.912 115.700 0.132 0.000 2.570 111 S HA 0.475 4.977 4.470 0.053 0.000 0.270 111 S C -0.778 173.863 174.600 0.068 0.000 1.149 111 S CA -0.951 57.305 58.200 0.094 0.000 0.837 111 S CB 0.915 64.174 63.200 0.098 0.000 1.124 111 S HN 0.472 nan 8.310 nan 0.000 0.465 112 R N 1.781 122.305 120.500 0.040 0.000 2.679 112 R HA 0.263 4.635 4.340 0.053 0.000 0.269 112 R C -1.733 174.587 176.300 0.033 0.000 1.076 112 R CA -1.513 54.595 56.100 0.014 0.000 1.160 112 R CB 0.140 30.448 30.300 0.014 0.000 1.054 112 R HN 0.480 nan 8.270 nan 0.000 0.507 113 P HA -0.153 nan 4.420 nan 0.000 0.217 113 P C 1.152 178.446 177.300 -0.010 0.000 1.151 113 P CA 1.204 64.308 63.100 0.007 0.000 0.828 113 P CB 0.156 31.842 31.700 -0.023 0.000 0.788 114 S N -0.894 114.803 115.700 -0.004 0.000 2.382 114 S HA -0.188 4.314 4.470 0.053 0.000 0.228 114 S C 1.768 176.369 174.600 0.000 0.000 1.027 114 S CA 1.470 59.662 58.200 -0.012 0.000 0.991 114 S CB -1.300 61.906 63.200 0.009 0.000 0.823 114 S HN 0.047 nan 8.310 nan 0.000 0.469 115 D N 2.184 122.615 120.400 0.051 0.000 2.085 115 D HA 0.082 4.754 4.640 0.053 0.000 0.199 115 D C 2.486 178.821 176.300 0.060 0.000 0.981 115 D CA 1.412 55.477 54.000 0.108 0.000 0.834 115 D CB -0.744 40.150 40.800 0.157 0.000 0.992 115 D HN 0.528 nan 8.370 nan 0.000 0.457 116 A N 1.183 124.038 122.820 0.059 0.000 1.927 116 A HA -0.207 4.145 4.320 0.053 0.000 0.220 116 A C 2.374 179.970 177.584 0.019 0.000 1.185 116 A CA 1.312 53.383 52.037 0.055 0.000 0.639 116 A CB -0.894 18.149 19.000 0.071 0.000 0.820 116 A HN 0.223 nan 8.150 nan 0.000 0.451 117 I N -0.791 119.771 120.570 -0.013 0.000 2.315 117 I HA -0.220 3.982 4.170 0.053 0.000 0.248 117 I C 2.292 178.369 176.117 -0.067 0.000 1.117 117 I CA 1.042 62.315 61.300 -0.045 0.000 1.404 117 I CB -0.294 37.661 38.000 -0.075 0.000 1.071 117 I HN 0.307 nan 8.210 nan 0.000 0.419 118 I N 0.597 121.103 120.570 -0.107 0.000 2.099 118 I HA -0.338 3.864 4.170 0.053 0.000 0.239 118 I C 2.421 178.470 176.117 -0.114 0.000 1.066 118 I CA 1.739 62.929 61.300 -0.184 0.000 1.324 118 I CB -0.346 37.386 38.000 -0.446 0.000 1.037 118 I HN 0.165 nan 8.210 nan 0.000 0.401 119 L N 0.214 121.407 121.223 -0.052 0.000 2.127 119 L HA -0.225 4.147 4.340 0.053 0.000 0.211 119 L C 2.797 179.674 176.870 0.012 0.000 1.089 119 L CA 1.215 56.064 54.840 0.015 0.000 0.757 119 L CB -0.900 41.202 42.059 0.072 0.000 0.899 119 L HN 0.283 nan 8.230 nan 0.000 0.434 120 A N -0.022 122.801 122.820 0.005 0.000 1.877 120 A HA -0.156 4.196 4.320 0.053 0.000 0.216 120 A C 2.388 179.968 177.584 -0.006 0.000 1.186 120 A CA 1.858 53.900 52.037 0.007 0.000 0.620 120 A CB -0.890 18.113 19.000 0.005 0.000 0.822 120 A HN 0.156 nan 8.150 nan 0.000 0.443 121 V N 0.462 120.361 119.914 -0.025 0.000 2.252 121 V HA -0.331 3.821 4.120 0.053 0.000 0.249 121 V C 2.529 178.610 176.094 -0.021 0.000 1.056 121 V CA 2.532 64.816 62.300 -0.028 0.000 1.022 121 V CB -0.714 31.079 31.823 -0.048 0.000 0.641 121 V HN 0.574 nan 8.190 nan 0.000 0.445 122 K N 0.178 120.566 120.400 -0.021 0.000 2.057 122 K HA -0.165 4.187 4.320 0.053 0.000 0.207 122 K C 2.167 178.769 176.600 0.004 0.000 1.049 122 K CA 1.983 58.266 56.287 -0.008 0.000 0.931 122 K CB -0.541 31.962 32.500 0.005 0.000 0.714 122 K HN 0.732 nan 8.250 nan 0.000 0.440 123 T N -2.887 111.674 114.554 0.011 0.000 3.014 123 T HA 0.095 4.477 4.350 0.053 0.000 0.263 123 T C 1.555 176.261 174.700 0.010 0.000 1.078 123 T CA 0.835 62.944 62.100 0.016 0.000 1.135 123 T CB 0.098 68.981 68.868 0.026 0.000 0.895 123 T HN 0.380 nan 8.240 nan 0.000 0.480 124 G N 1.355 110.157 108.800 0.005 0.000 2.157 124 G HA2 0.013 4.005 3.960 0.053 0.000 0.248 124 G HA3 0.013 4.005 3.960 0.053 0.000 0.248 124 G C 0.231 175.133 174.900 0.004 0.000 0.979 124 G CA -0.037 45.063 45.100 -0.000 0.000 0.650 124 G HN 1.147 nan 8.290 nan 0.000 0.529 125 A N 1.003 123.833 122.820 0.016 0.000 2.351 125 A HA 0.751 5.103 4.320 0.053 0.000 0.257 125 A C -0.911 176.684 177.584 0.018 0.000 1.087 125 A CA -0.635 51.420 52.037 0.031 0.000 0.798 125 A CB 0.507 19.536 19.000 0.049 0.000 1.033 125 A HN 0.292 nan 8.150 nan 0.000 0.488 126 P HA 0.294 nan 4.420 nan 0.000 0.272 126 P C -0.905 176.334 177.300 -0.101 0.000 1.230 126 P CA 0.219 63.258 63.100 -0.100 0.000 0.788 126 P CB 0.602 32.229 31.700 -0.122 0.000 0.949 127 I N 1.299 121.724 120.570 -0.242 0.000 2.418 127 I HA 0.329 4.531 4.170 0.053 0.000 0.287 127 I C -0.029 175.900 176.117 -0.313 0.000 1.008 127 I CA -0.714 60.507 61.300 -0.132 0.000 1.104 127 I CB 0.840 38.799 38.000 -0.069 0.000 1.264 127 I HN 0.145 nan 8.210 nan 0.000 0.438 128 F N 5.085 125.070 119.950 0.058 0.000 2.432 128 F HA 0.627 5.186 4.527 0.054 0.000 0.329 128 F C 0.125 175.967 175.800 0.069 0.000 1.076 128 F CA -0.928 57.112 58.000 0.067 0.000 1.018 128 F CB 1.722 40.764 39.000 0.070 0.000 1.201 128 F HN -0.007 nan 8.300 nan 0.000 0.489 129 V N 1.347 121.409 119.914 0.246 0.000 2.483 129 V HA 0.255 4.407 4.120 0.053 0.000 0.297 129 V C -0.132 176.081 176.094 0.198 0.000 1.027 129 V CA -1.140 61.267 62.300 0.179 0.000 0.855 129 V CB 1.564 33.446 31.823 0.098 0.000 0.995 129 V HN 0.839 nan 8.190 nan 0.000 0.424 130 S N 3.069 118.893 115.700 0.207 0.000 2.642 130 S HA -0.099 4.404 4.470 0.053 0.000 0.308 130 S C 1.153 175.841 174.600 0.147 0.000 1.255 130 S CA 0.346 58.656 58.200 0.183 0.000 1.057 130 S CB 0.172 63.492 63.200 0.200 0.000 0.785 130 S HN 0.832 nan 8.310 nan 0.000 0.500 131 D N 3.631 124.104 120.400 0.121 0.000 2.154 131 D HA -0.183 4.489 4.640 0.053 0.000 0.190 131 D C 1.821 178.165 176.300 0.074 0.000 1.003 131 D CA 2.062 56.115 54.000 0.089 0.000 0.849 131 D CB -0.296 40.539 40.800 0.059 0.000 0.942 131 D HN 0.765 nan 8.370 nan 0.000 0.446 132 N N -0.156 118.586 118.700 0.070 0.000 2.061 132 N HA -0.146 4.626 4.740 0.053 0.000 0.193 132 N C 1.745 177.298 175.510 0.071 0.000 1.030 132 N CA 1.038 54.120 53.050 0.053 0.000 0.856 132 N CB -0.358 38.161 38.487 0.054 0.000 1.023 132 N HN 0.203 nan 8.380 nan 0.000 0.424 133 L N -0.383 120.926 121.223 0.143 0.000 1.956 133 L HA -0.219 4.153 4.340 0.053 0.000 0.216 133 L C 2.308 179.274 176.870 0.159 0.000 1.073 133 L CA 1.326 56.298 54.840 0.220 0.000 0.762 133 L CB -0.892 41.331 42.059 0.273 0.000 0.889 133 L HN 0.057 nan 8.230 nan 0.000 0.433 134 V N -0.057 119.931 119.914 0.122 0.000 2.313 134 V HA -0.355 3.797 4.120 0.053 0.000 0.253 134 V C 2.486 178.614 176.094 0.056 0.000 1.070 134 V CA 2.159 64.511 62.300 0.086 0.000 1.057 134 V CB -0.652 31.216 31.823 0.076 0.000 0.653 134 V HN 0.509 nan 8.190 nan 0.000 0.450 135 E N -0.381 119.838 120.200 0.031 0.000 2.051 135 E HA -0.149 4.233 4.350 0.053 0.000 0.189 135 E C 2.277 178.850 176.600 -0.045 0.000 0.979 135 E CA 0.880 57.279 56.400 -0.001 0.000 0.803 135 E CB -0.143 29.551 29.700 -0.010 0.000 0.761 135 E HN 0.561 nan 8.360 nan 0.000 0.451 136 K N -0.257 120.069 120.400 -0.124 0.000 2.186 136 K HA -0.015 4.337 4.320 0.053 0.000 0.202 136 K C 1.379 177.751 176.600 -0.381 0.000 1.052 136 K CA 0.757 56.836 56.287 -0.346 0.000 0.965 136 K CB 0.280 32.410 32.500 -0.617 0.000 0.746 136 K HN 0.177 nan 8.250 nan 0.000 0.457 137 H N -1.037 118.092 119.070 0.098 0.000 3.233 137 H HA 0.125 4.714 4.556 0.055 0.000 0.263 137 H C 0.487 175.894 175.328 0.132 0.000 1.168 137 H CA -0.161 55.971 56.048 0.139 0.000 1.159 137 H CB 0.630 30.519 29.762 0.211 0.000 1.593 137 H HN 0.055 nan 8.280 nan 0.000 0.580 138 S N 1.548 117.352 115.700 0.175 0.000 2.669 138 S HA 0.583 5.085 4.470 0.053 0.000 0.270 138 S C 0.450 175.096 174.600 0.077 0.000 1.225 138 S CA -0.717 57.542 58.200 0.098 0.000 0.991 138 S CB 1.547 64.781 63.200 0.056 0.000 0.987 138 S HN 0.346 nan 8.310 nan 0.000 0.552 139 I N -2.060 118.536 120.570 0.043 0.000 2.969 139 I HA 0.715 4.917 4.170 0.053 0.000 0.307 139 I C -1.094 175.034 176.117 0.018 0.000 1.149 139 I CA -0.909 60.414 61.300 0.038 0.000 1.008 139 I CB 2.211 40.239 38.000 0.046 0.000 1.232 139 I HN 0.838 nan 8.210 nan 0.000 0.435 140 E N 4.821 125.034 120.200 0.022 0.000 2.183 140 E HA 0.623 5.005 4.350 0.053 0.000 0.271 140 E C -1.732 174.878 176.600 0.016 0.000 0.919 140 E CA -0.777 55.634 56.400 0.018 0.000 0.781 140 E CB 1.962 31.675 29.700 0.022 0.000 1.140 140 E HN 0.674 nan 8.360 nan 0.000 0.402 141 L N 3.934 125.165 121.223 0.014 0.000 2.322 141 L HA 0.427 4.799 4.340 0.053 0.000 0.279 141 L C 0.698 177.578 176.870 0.016 0.000 1.036 141 L CA -0.967 53.880 54.840 0.012 0.000 0.807 141 L CB 1.280 43.343 42.059 0.006 0.000 1.226 141 L HN 0.618 nan 8.230 nan 0.000 0.433 142 E N 1.608 121.817 120.200 0.014 0.000 4.367 142 E HA 0.097 4.479 4.350 0.053 0.000 0.345 142 E C 1.249 177.858 176.600 0.013 0.000 1.312 142 E CA -0.157 56.252 56.400 0.014 0.000 2.005 142 E CB 0.367 30.075 29.700 0.013 0.000 1.642 142 E HN 0.461 nan 8.360 nan 0.000 0.783 143 V N -1.233 118.688 119.914 0.012 0.000 2.221 143 V HA -0.230 3.922 4.120 0.053 0.000 0.242 143 V C 1.773 177.872 176.094 0.009 0.000 1.041 143 V CA 2.183 64.489 62.300 0.011 0.000 0.995 143 V CB -1.092 30.737 31.823 0.009 0.000 0.635 143 V HN 0.441 nan 8.190 nan 0.000 0.448 144 N N 0.238 118.943 118.700 0.009 0.000 2.223 144 N HA -0.135 4.637 4.740 0.053 0.000 0.185 144 N C 1.920 177.434 175.510 0.007 0.000 1.016 144 N CA 1.390 54.444 53.050 0.008 0.000 0.863 144 N CB -0.196 38.296 38.487 0.008 0.000 0.983 144 N HN 0.648 nan 8.380 nan 0.000 0.429 145 E N 0.190 120.395 120.200 0.008 0.000 2.077 145 E HA -0.176 4.206 4.350 0.053 0.000 0.193 145 E C 1.854 178.456 176.600 0.003 0.000 0.989 145 E CA 0.915 57.319 56.400 0.007 0.000 0.800 145 E CB 0.049 29.755 29.700 0.009 0.000 0.746 145 E HN 0.404 nan 8.360 nan 0.000 0.452 146 R N 0.518 121.020 120.500 0.004 0.000 2.066 146 R HA -0.067 4.305 4.340 0.053 0.000 0.224 146 R C 1.973 178.273 176.300 -0.000 0.000 1.122 146 R CA 1.052 57.152 56.100 0.001 0.000 0.974 146 R CB -0.086 30.219 30.300 0.009 0.000 0.871 146 R HN 0.071 nan 8.270 nan 0.000 0.435 147 D N 1.391 121.793 120.400 0.003 0.000 2.158 147 D HA -0.176 4.496 4.640 0.053 0.000 0.197 147 D C 1.717 178.017 176.300 -0.000 0.000 0.995 147 D CA 1.101 55.103 54.000 0.003 0.000 0.846 147 D CB -0.244 40.558 40.800 0.004 0.000 0.941 147 D HN 0.173 nan 8.370 nan 0.000 0.456 148 L N 0.200 121.423 121.223 0.000 0.000 2.661 148 L HA -0.093 4.279 4.340 0.053 0.000 0.236 148 L C 1.037 177.904 176.870 -0.004 0.000 1.176 148 L CA 0.614 55.454 54.840 -0.000 0.000 0.836 148 L CB -0.281 41.780 42.059 0.003 0.000 0.960 148 L HN 0.075 nan 8.230 nan 0.000 0.455 149 I N -1.970 118.594 120.570 -0.009 0.000 3.376 149 I HA 0.178 4.380 4.170 0.053 0.000 0.326 149 I C -0.266 175.841 176.117 -0.017 0.000 1.538 149 I CA -0.220 61.070 61.300 -0.016 0.000 0.989 149 I CB -0.025 37.959 38.000 -0.028 0.000 1.413 149 I HN 0.079 nan 8.210 nan 0.000 0.547 150 N N 0.000 118.694 118.700 -0.010 0.000 1.763 150 N HA 0.000 4.772 4.740 0.053 0.000 0.220 150 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 150 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 150 N HN 0.000 nan 8.380 nan 0.000 0.667