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 1m0d_1_D DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.594 174.600 -0.010 0.000 1.055 17 S CA 0.000 58.206 58.200 0.011 0.000 1.107 17 S CB 0.000 63.218 63.200 0.029 0.000 0.593 18 G N 0.703 109.499 108.800 -0.006 0.000 2.586 18 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 18 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 18 G C 1.239 176.126 174.900 -0.021 0.000 1.216 18 G CA 1.349 46.441 45.100 -0.013 0.000 0.786 18 G HN 0.941 nan 8.290 nan 0.000 0.583 19 L N 0.806 122.018 121.223 -0.018 0.000 2.083 19 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 19 L C 2.656 179.501 176.870 -0.041 0.000 1.083 19 L CA 2.068 56.893 54.840 -0.025 0.000 0.752 19 L CB -0.617 41.432 42.059 -0.017 0.000 0.899 19 L HN 0.426 nan 8.230 nan 0.000 0.433 20 E N -0.475 119.703 120.200 -0.036 0.000 2.106 20 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 20 E C 1.946 178.474 176.600 -0.119 0.000 0.984 20 E CA 1.121 57.481 56.400 -0.067 0.000 0.806 20 E CB -0.320 29.366 29.700 -0.024 0.000 0.750 20 E HN 0.812 nan 8.360 nan 0.000 0.458 21 D N 1.821 122.170 120.400 -0.085 0.000 2.097 21 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 21 D C 1.832 178.088 176.300 -0.073 0.000 0.984 21 D CA 1.424 55.376 54.000 -0.080 0.000 0.826 21 D CB -0.495 40.276 40.800 -0.049 0.000 0.973 21 D HN 0.067 nan 8.370 nan 0.000 0.460 22 K N -0.088 120.276 120.400 -0.060 0.000 2.063 22 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 22 K C 2.430 178.986 176.600 -0.073 0.000 1.048 22 K CA 1.230 57.486 56.287 -0.052 0.000 0.928 22 K CB -0.077 32.399 32.500 -0.040 0.000 0.713 22 K HN 0.330 nan 8.250 nan 0.000 0.442 23 V N 1.573 121.426 119.914 -0.102 0.000 2.453 23 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 23 V C 2.453 178.413 176.094 -0.223 0.000 1.048 23 V CA 2.068 64.281 62.300 -0.144 0.000 1.049 23 V CB -0.397 31.334 31.823 -0.154 0.000 0.672 23 V HN 0.413 nan 8.190 nan 0.000 0.457 24 S N 1.244 116.792 115.700 -0.253 0.000 2.356 24 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 24 S C 2.228 176.803 174.600 -0.040 0.000 1.032 24 S CA 1.711 59.739 58.200 -0.287 0.000 1.005 24 S CB -0.692 62.409 63.200 -0.165 0.000 0.867 24 S HN 0.586 nan 8.310 nan 0.000 0.449 25 K N 1.449 121.833 120.400 -0.027 0.000 2.097 25 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 25 K C 2.229 178.834 176.600 0.009 0.000 1.049 25 K CA 1.554 57.847 56.287 0.011 0.000 0.933 25 K CB -1.373 31.123 32.500 -0.006 0.000 0.717 25 K HN 0.662 nan 8.250 nan 0.000 0.442 26 Q N -0.188 119.597 119.800 -0.026 0.000 2.061 26 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 26 Q C 2.188 178.188 176.000 0.000 0.000 0.984 26 Q CA 1.785 57.574 55.803 -0.023 0.000 0.846 26 Q CB -0.204 28.504 28.738 -0.049 0.000 0.902 26 Q HN 0.645 nan 8.270 nan 0.000 0.421 27 L N 0.150 121.371 121.223 -0.003 0.000 2.240 27 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 27 L C 2.752 179.721 176.870 0.165 0.000 1.106 27 L CA 1.048 55.933 54.840 0.074 0.000 0.793 27 L CB -0.665 41.425 42.059 0.052 0.000 0.927 27 L HN 0.333 nan 8.230 nan 0.000 0.446 28 E N 0.692 120.996 120.200 0.172 0.000 2.005 28 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 28 E C 2.211 178.853 176.600 0.070 0.000 0.987 28 E CA 1.420 57.905 56.400 0.140 0.000 0.814 28 E CB -1.015 28.761 29.700 0.126 0.000 0.772 28 E HN 0.557 nan 8.360 nan 0.000 0.453 29 S N -0.320 115.409 115.700 0.048 0.000 2.528 29 S HA 0.074 4.544 4.470 -0.000 0.000 0.244 29 S C 1.925 176.541 174.600 0.026 0.000 0.982 29 S CA 1.679 59.896 58.200 0.028 0.000 0.953 29 S CB -0.414 62.797 63.200 0.018 0.000 0.754 29 S HN 0.750 nan 8.310 nan 0.000 0.529 30 K N 0.787 121.209 120.400 0.036 0.000 2.358 30 K HA 0.586 4.906 4.320 -0.000 0.000 0.197 30 K C 1.146 177.768 176.600 0.036 0.000 1.025 30 K CA 0.315 56.620 56.287 0.031 0.000 1.104 30 K CB -1.032 31.486 32.500 0.029 0.000 0.855 30 K HN 1.306 nan 8.250 nan 0.000 0.531 31 G N -0.788 108.037 108.800 0.041 0.000 2.314 31 G HA2 0.128 4.088 3.960 -0.000 0.000 0.292 31 G HA3 0.128 4.088 3.960 -0.000 0.000 0.292 31 G C 0.216 175.144 174.900 0.046 0.000 1.059 31 G CA 0.505 45.626 45.100 0.035 0.000 0.982 31 G HN 1.606 nan 8.290 nan 0.000 0.505 32 I N -1.525 119.093 120.570 0.079 0.000 2.406 32 I HA 1.002 5.172 4.170 -0.000 0.000 0.290 32 I C 0.404 176.601 176.117 0.133 0.000 0.999 32 I CA -0.641 60.722 61.300 0.105 0.000 1.124 32 I CB 0.964 39.039 38.000 0.126 0.000 1.289 32 I HN 1.210 nan 8.210 nan 0.000 0.441 33 K N 5.242 125.685 120.400 0.071 0.000 2.285 33 K HA 0.783 5.103 4.320 -0.000 0.000 0.286 33 K C -0.896 175.750 176.600 0.076 0.000 1.072 33 K CA -0.105 56.179 56.287 -0.005 0.000 0.913 33 K CB 0.402 32.886 32.500 -0.026 0.000 1.067 33 K HN 1.886 nan 8.250 nan 0.000 0.479 34 F N -0.950 119.013 119.950 0.023 0.000 2.576 34 F HA 0.649 5.176 4.527 0.000 0.000 0.313 34 F C -0.246 175.588 175.800 0.057 0.000 1.078 34 F CA -1.479 56.543 58.000 0.037 0.000 0.921 34 F CB 1.870 40.893 39.000 0.039 0.000 1.232 34 F HN 0.482 nan 8.300 nan 0.000 0.459 35 E N 1.986 122.370 120.200 0.307 0.000 2.109 35 E HA 0.132 4.482 4.350 -0.000 0.000 0.278 35 E C -1.859 174.971 176.600 0.384 0.000 0.954 35 E CA -0.815 55.721 56.400 0.226 0.000 0.779 35 E CB 1.407 31.177 29.700 0.117 0.000 1.093 35 E HN 0.677 nan 8.360 nan 0.000 0.401 36 Y N 3.929 124.383 120.300 0.256 0.000 2.802 36 Y HA 0.106 4.655 4.550 -0.000 0.000 0.330 36 Y C -0.443 175.525 175.900 0.112 0.000 1.193 36 Y CA -0.591 57.645 58.100 0.227 0.000 1.427 36 Y CB -0.490 38.151 38.460 0.302 0.000 1.357 36 Y HN 0.691 nan 8.280 nan 0.000 0.501 37 E N 1.778 121.891 120.200 -0.145 0.000 2.702 37 E HA -0.212 4.138 4.350 -0.000 0.000 0.292 37 E C 0.208 176.763 176.600 -0.076 0.000 0.987 37 E CA 0.642 56.922 56.400 -0.200 0.000 0.887 37 E CB -1.394 28.065 29.700 -0.402 0.000 1.417 37 E HN 0.763 nan 8.360 nan 0.000 0.403 38 E N -0.577 119.616 120.200 -0.011 0.000 2.349 38 E HA 0.386 4.736 4.350 -0.000 0.000 0.201 38 E C -0.112 176.489 176.600 0.001 0.000 1.087 38 E CA 0.759 57.161 56.400 0.004 0.000 1.128 38 E CB -0.378 29.338 29.700 0.027 0.000 1.188 38 E HN 0.775 nan 8.360 nan 0.000 0.445 39 W N -1.533 119.760 121.300 -0.011 0.000 4.179 39 W HA 0.640 5.300 4.660 -0.000 0.000 0.279 39 W C -0.455 176.059 176.519 -0.008 0.000 1.268 39 W CA -0.805 56.538 57.345 -0.004 0.000 1.284 39 W CB -0.146 29.317 29.460 0.005 0.000 1.216 39 W HN 0.708 nan 8.180 nan 0.000 0.509 40 K N 1.564 121.964 120.400 -0.000 0.000 2.182 40 K HA 0.849 5.169 4.320 -0.000 0.000 0.262 40 K C -0.532 176.084 176.600 0.028 0.000 0.957 40 K CA -0.226 56.067 56.287 0.010 0.000 0.842 40 K CB 1.574 34.077 32.500 0.006 0.000 1.099 40 K HN 1.633 nan 8.250 nan 0.000 0.438 41 V N 4.853 124.798 119.914 0.052 0.000 2.311 41 V HA 0.315 4.434 4.120 -0.000 0.000 0.275 41 V C -2.227 173.959 176.094 0.152 0.000 1.022 41 V CA -1.658 60.687 62.300 0.075 0.000 0.830 41 V CB 0.736 32.591 31.823 0.053 0.000 1.012 41 V HN 0.854 nan 8.190 nan 0.000 0.452 42 P HA 0.493 nan 4.420 nan 0.000 0.275 42 P C -1.145 176.264 177.300 0.181 0.000 1.227 42 P CA -0.065 63.089 63.100 0.090 0.000 0.781 42 P CB 0.364 32.077 31.700 0.022 0.000 0.906 43 Y N -1.197 119.097 120.300 -0.011 0.000 2.638 43 Y HA 0.724 5.274 4.550 -0.000 0.000 0.335 43 Y C -1.673 174.221 175.900 -0.009 0.000 1.155 43 Y CA -1.456 56.639 58.100 -0.009 0.000 1.046 43 Y CB 0.715 39.169 38.460 -0.009 0.000 1.303 43 Y HN 0.055 nan 8.280 nan 0.000 0.460 44 V N 3.178 123.141 119.914 0.081 0.000 2.555 44 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 44 V C -0.258 175.886 176.094 0.082 0.000 1.038 44 V CA -0.841 61.450 62.300 -0.015 0.000 0.887 44 V CB 1.749 33.574 31.823 0.003 0.000 0.991 44 V HN 0.693 nan 8.190 nan 0.000 0.434 45 I N 6.041 126.623 120.570 0.020 0.000 2.304 45 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 45 I C -1.870 174.268 176.117 0.035 0.000 1.018 45 I CA -1.539 59.804 61.300 0.071 0.000 1.260 45 I CB 1.553 39.585 38.000 0.054 0.000 1.390 45 I HN 0.500 nan 8.210 nan 0.000 0.475 46 P HA 0.121 nan 4.420 nan 0.000 0.268 46 P C -0.275 177.041 177.300 0.027 0.000 1.208 46 P CA -0.383 62.733 63.100 0.027 0.000 0.777 46 P CB 0.502 32.218 31.700 0.026 0.000 0.875 47 A N 1.925 124.757 122.820 0.019 0.000 2.466 47 A HA 0.468 4.788 4.320 -0.000 0.000 0.238 47 A C 0.357 177.962 177.584 0.035 0.000 1.074 47 A CA 0.228 52.281 52.037 0.027 0.000 0.774 47 A CB -0.385 18.625 19.000 0.016 0.000 1.015 47 A HN 0.609 nan 8.150 nan 0.000 0.498 48 S N 1.010 116.752 115.700 0.069 0.000 2.548 48 S HA 0.595 5.065 4.470 -0.000 0.000 0.286 48 S C -0.830 173.780 174.600 0.016 0.000 1.098 48 S CA -1.042 57.181 58.200 0.038 0.000 0.930 48 S CB 1.256 64.527 63.200 0.118 0.000 1.070 48 S HN 0.695 nan 8.310 nan 0.000 0.480 49 N N 0.915 119.510 118.700 -0.175 0.000 2.456 49 N HA 0.688 5.428 4.740 -0.000 0.000 0.288 49 N C -1.052 174.202 175.510 -0.427 0.000 1.059 49 N CA -0.506 52.459 53.050 -0.142 0.000 0.946 49 N CB 0.806 39.241 38.487 -0.087 0.000 1.150 49 N HN 0.671 nan 8.380 nan 0.000 0.479 50 H N -1.317 117.762 119.070 0.016 0.000 2.960 50 H HA 0.644 5.200 4.556 -0.000 0.000 0.338 50 H C -0.635 174.712 175.328 0.031 0.000 1.261 50 H CA -0.839 55.221 56.048 0.020 0.000 1.136 50 H CB 1.628 31.399 29.762 0.015 0.000 1.875 50 H HN 0.534 nan 8.280 nan 0.000 0.550 51 T N -1.603 113.056 114.554 0.176 0.000 2.909 51 T HA 0.504 4.854 4.350 -0.000 0.000 0.299 51 T C -1.755 173.038 174.700 0.156 0.000 1.073 51 T CA -0.879 61.289 62.100 0.114 0.000 0.999 51 T CB 1.683 70.580 68.868 0.048 0.000 1.098 51 T HN 0.546 nan 8.240 nan 0.000 0.477 52 Y N 0.965 121.240 120.300 -0.042 0.000 2.391 52 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 52 Y C -0.995 174.847 175.900 -0.097 0.000 0.965 52 Y CA -0.966 57.091 58.100 -0.070 0.000 1.067 52 Y CB 2.200 40.589 38.460 -0.118 0.000 1.199 52 Y HN 0.836 nan 8.280 nan 0.000 0.450 53 T N 9.020 123.284 114.554 -0.484 0.000 2.947 53 T HA 0.365 4.715 4.350 -0.000 0.000 0.337 53 T C -2.700 171.543 174.700 -0.761 0.000 1.139 53 T CA -1.267 60.508 62.100 -0.540 0.000 0.992 53 T CB 0.592 69.327 68.868 -0.222 0.000 1.043 53 T HN 0.431 nan 8.240 nan 0.000 0.498 54 P HA 0.139 nan 4.420 nan 0.000 0.269 54 P C 0.730 177.896 177.300 -0.223 0.000 1.209 54 P CA -0.301 62.464 63.100 -0.558 0.000 0.776 54 P CB 0.735 32.232 31.700 -0.337 0.000 0.876 55 D N 1.025 121.321 120.400 -0.174 0.000 2.092 55 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 55 D C 0.357 176.271 176.300 -0.644 0.000 0.994 55 D CA 1.782 55.499 54.000 -0.471 0.000 0.828 55 D CB -0.130 40.310 40.800 -0.598 0.000 0.963 55 D HN 0.356 nan 8.370 nan 0.000 0.450 56 F N -0.607 119.407 119.950 0.107 0.000 2.563 56 F HA 0.414 4.941 4.527 -0.000 0.000 0.316 56 F C -0.326 175.516 175.800 0.070 0.000 1.076 56 F CA -1.275 56.775 58.000 0.083 0.000 0.921 56 F CB 1.943 40.979 39.000 0.060 0.000 1.209 56 F HN -0.296 nan 8.300 nan 0.000 0.462 57 L N 3.990 125.296 121.223 0.138 0.000 2.343 57 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 57 L C -1.413 175.397 176.870 -0.099 0.000 0.996 57 L CA -0.621 54.082 54.840 -0.229 0.000 0.831 57 L CB 0.784 42.588 42.059 -0.424 0.000 1.232 57 L HN 0.434 nan 8.230 nan 0.000 0.413 58 L N 7.425 128.580 121.223 -0.113 0.000 2.453 58 L HA 0.469 4.809 4.340 -0.000 0.000 0.261 58 L C -1.267 175.559 176.870 -0.074 0.000 1.179 58 L CA -1.679 53.130 54.840 -0.051 0.000 0.813 58 L CB 0.271 42.317 42.059 -0.021 0.000 1.110 58 L HN 0.483 nan 8.230 nan 0.000 0.466 59 P HA -0.119 nan 4.420 nan 0.000 0.219 59 P C 0.560 177.844 177.300 -0.026 0.000 1.146 59 P CA 1.054 64.141 63.100 -0.022 0.000 0.808 59 P CB 0.087 31.781 31.700 -0.009 0.000 0.779 60 N N -1.368 117.311 118.700 -0.034 0.000 2.383 60 N HA 0.085 4.825 4.740 -0.000 0.000 0.192 60 N C 1.182 176.654 175.510 -0.063 0.000 1.141 60 N CA 0.754 53.784 53.050 -0.033 0.000 0.851 60 N CB -0.900 37.576 38.487 -0.019 0.000 0.976 60 N HN 0.174 nan 8.380 nan 0.000 0.465 61 G N -0.295 108.437 108.800 -0.114 0.000 2.176 61 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 61 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 61 G C -0.225 174.531 174.900 -0.240 0.000 0.986 61 G CA 0.022 45.012 45.100 -0.184 0.000 0.643 61 G HN 0.370 nan 8.290 nan 0.000 0.522 62 I N 1.287 121.746 120.570 -0.185 0.000 2.371 62 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 62 I C 0.281 176.304 176.117 -0.157 0.000 1.028 62 I CA -0.701 60.520 61.300 -0.132 0.000 1.345 62 I CB 0.540 38.479 38.000 -0.103 0.000 1.407 62 I HN -0.020 nan 8.210 nan 0.000 0.501 63 F N 5.509 125.456 119.950 -0.005 0.000 2.385 63 F HA 0.442 4.969 4.527 0.000 0.000 0.336 63 F C 0.180 176.033 175.800 0.089 0.000 1.100 63 F CA -0.423 57.604 58.000 0.045 0.000 1.116 63 F CB 1.383 40.393 39.000 0.017 0.000 1.166 63 F HN 0.032 nan 8.300 nan 0.000 0.511 64 V N 2.378 122.510 119.914 0.362 0.000 2.531 64 V HA 0.347 4.467 4.120 -0.000 0.000 0.301 64 V C -0.783 175.534 176.094 0.372 0.000 1.034 64 V CA -0.806 61.707 62.300 0.356 0.000 0.865 64 V CB 1.764 33.817 31.823 0.382 0.000 0.995 64 V HN 0.628 nan 8.190 nan 0.000 0.424 65 E N 3.309 123.662 120.200 0.255 0.000 2.133 65 E HA 0.531 4.881 4.350 -0.000 0.000 0.274 65 E C -0.117 176.526 176.600 0.073 0.000 0.930 65 E CA -0.330 56.178 56.400 0.180 0.000 0.770 65 E CB 1.398 31.229 29.700 0.218 0.000 1.104 65 E HN 0.800 nan 8.360 nan 0.000 0.403 66 T N 2.313 116.941 114.554 0.123 0.000 2.889 66 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 66 T C -0.190 174.491 174.700 -0.032 0.000 0.995 66 T CA -0.883 61.261 62.100 0.072 0.000 1.092 66 T CB 1.146 70.134 68.868 0.200 0.000 0.954 66 T HN 0.300 nan 8.240 nan 0.000 0.506 67 K N 0.722 121.063 120.400 -0.099 0.000 2.553 67 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 67 K C 0.376 177.050 176.600 0.124 0.000 0.953 67 K CA -0.399 55.843 56.287 -0.074 0.000 0.800 67 K CB 1.465 33.720 32.500 -0.409 0.000 1.243 67 K HN 0.710 nan 8.250 nan 0.000 0.435 68 G N 2.522 111.423 108.800 0.167 0.000 2.593 68 G HA2 0.136 4.096 3.960 -0.000 0.000 0.212 68 G HA3 0.136 4.096 3.960 -0.000 0.000 0.212 68 G C -0.660 174.438 174.900 0.331 0.000 1.934 68 G CA -0.134 45.103 45.100 0.229 0.000 0.861 68 G HN 0.499 nan 8.290 nan 0.000 0.629 69 L N 0.143 121.527 121.223 0.267 0.000 2.410 69 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 69 L C -1.258 175.793 176.870 0.302 0.000 1.152 69 L CA -0.690 54.338 54.840 0.313 0.000 0.855 69 L CB 0.940 43.122 42.059 0.205 0.000 1.129 69 L HN 0.336 nan 8.230 nan 0.000 0.463 70 W N 6.691 127.961 121.300 -0.050 0.000 2.485 70 W HA 0.434 5.095 4.660 0.000 0.000 0.297 70 W C -0.402 175.954 176.519 -0.271 0.000 0.999 70 W CA -0.847 56.303 57.345 -0.326 0.000 1.512 70 W CB 0.523 29.506 29.460 -0.795 0.000 1.322 70 W HN 0.643 nan 8.180 nan 0.000 0.419 71 E N 1.360 121.494 120.200 -0.110 0.000 2.342 71 E HA 0.053 4.403 4.350 -0.000 0.000 0.257 71 E C 1.190 177.560 176.600 -0.383 0.000 1.150 71 E CA -0.103 56.190 56.400 -0.179 0.000 0.926 71 E CB 1.359 31.018 29.700 -0.068 0.000 1.074 71 E HN 0.247 nan 8.360 nan 0.000 0.449 72 S N 0.865 116.393 115.700 -0.287 0.000 2.372 72 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 72 S C 1.230 175.637 174.600 -0.321 0.000 1.044 72 S CA 1.897 59.904 58.200 -0.322 0.000 1.050 72 S CB -0.231 62.855 63.200 -0.190 0.000 0.901 72 S HN 0.434 nan 8.310 nan 0.000 0.447 73 D N 0.641 120.901 120.400 -0.234 0.000 2.178 73 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 73 D C 1.728 177.891 176.300 -0.228 0.000 0.974 73 D CA 0.852 54.731 54.000 -0.202 0.000 0.841 73 D CB -0.549 40.162 40.800 -0.148 0.000 0.953 73 D HN 0.429 nan 8.370 nan 0.000 0.478 74 D N 0.639 120.884 120.400 -0.259 0.000 2.097 74 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 74 D C 2.046 178.166 176.300 -0.300 0.000 0.984 74 D CA 0.640 54.525 54.000 -0.191 0.000 0.826 74 D CB 0.196 40.938 40.800 -0.098 0.000 0.973 74 D HN 0.112 nan 8.370 nan 0.000 0.460 75 R N 0.367 120.372 120.500 -0.825 0.000 2.081 75 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 75 R C 2.465 178.567 176.300 -0.330 0.000 1.131 75 R CA 1.072 56.572 56.100 -1.000 0.000 0.960 75 R CB -0.060 29.279 30.300 -1.603 0.000 0.856 75 R HN 0.170 nan 8.270 nan 0.000 0.436 76 K N 0.809 121.040 120.400 -0.281 0.000 2.057 76 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 76 K C 2.120 178.651 176.600 -0.114 0.000 1.049 76 K CA 1.341 57.538 56.287 -0.151 0.000 0.931 76 K CB -0.100 32.308 32.500 -0.154 0.000 0.714 76 K HN 0.084 nan 8.250 nan 0.000 0.440 77 K N 0.584 120.896 120.400 -0.146 0.000 2.032 77 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 77 K C 1.869 178.358 176.600 -0.184 0.000 1.048 77 K CA 1.811 57.987 56.287 -0.184 0.000 0.927 77 K CB -0.127 32.214 32.500 -0.265 0.000 0.712 77 K HN 0.214 nan 8.250 nan 0.000 0.441 78 H N 0.496 119.503 119.070 -0.104 0.000 2.387 78 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 78 H C 1.919 177.261 175.328 0.024 0.000 1.090 78 H CA 1.865 57.913 56.048 -0.001 0.000 1.332 78 H CB -0.030 29.848 29.762 0.193 0.000 1.386 78 H HN 0.136 nan 8.280 nan 0.000 0.516 79 L N -0.349 120.933 121.223 0.098 0.000 2.093 79 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 79 L C 2.103 178.968 176.870 -0.008 0.000 1.085 79 L CA 0.829 55.683 54.840 0.022 0.000 0.755 79 L CB -0.413 41.606 42.059 -0.068 0.000 0.904 79 L HN 0.280 nan 8.230 nan 0.000 0.435 80 L N -0.295 120.907 121.223 -0.035 0.000 2.046 80 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 80 L C 2.501 179.346 176.870 -0.041 0.000 1.077 80 L CA 1.329 56.141 54.840 -0.047 0.000 0.747 80 L CB -0.330 41.693 42.059 -0.061 0.000 0.896 80 L HN 0.207 nan 8.230 nan 0.000 0.432 81 I N -0.555 120.000 120.570 -0.026 0.000 2.315 81 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 81 I C 2.753 178.899 176.117 0.048 0.000 1.117 81 I CA 0.827 62.150 61.300 0.038 0.000 1.404 81 I CB -0.178 37.828 38.000 0.009 0.000 1.071 81 I HN 0.202 nan 8.210 nan 0.000 0.419 82 R N 1.058 121.582 120.500 0.040 0.000 2.092 82 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 82 R C 2.251 178.561 176.300 0.016 0.000 1.119 82 R CA 1.436 57.568 56.100 0.053 0.000 0.970 82 R CB -0.327 30.017 30.300 0.074 0.000 0.864 82 R HN 0.227 nan 8.270 nan 0.000 0.440 83 E N 0.400 120.592 120.200 -0.013 0.000 2.072 83 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 83 E C 1.549 178.095 176.600 -0.090 0.000 0.982 83 E CA 1.373 57.751 56.400 -0.037 0.000 0.803 83 E CB 0.124 29.802 29.700 -0.038 0.000 0.755 83 E HN 0.524 nan 8.360 nan 0.000 0.453 84 Q N -0.994 118.707 119.800 -0.165 0.000 2.331 84 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 84 Q C 0.130 175.786 176.000 -0.573 0.000 0.944 84 Q CA 0.623 56.201 55.803 -0.375 0.000 0.892 84 Q CB 0.387 28.834 28.738 -0.486 0.000 0.983 84 Q HN 0.266 nan 8.270 nan 0.000 0.482 85 H N -0.460 118.603 119.070 -0.011 0.000 2.439 85 H HA 0.147 4.703 4.556 0.000 0.000 0.228 85 H C -1.962 173.360 175.328 -0.009 0.000 1.423 85 H CA -1.703 54.336 56.048 -0.015 0.000 1.386 85 H CB 0.867 30.611 29.762 -0.030 0.000 1.641 85 H HN 0.126 nan 8.280 nan 0.000 0.508 86 P HA -0.152 nan 4.420 nan 0.000 0.221 86 P C 0.854 178.183 177.300 0.049 0.000 1.145 86 P CA 1.062 64.190 63.100 0.047 0.000 0.795 86 P CB 0.539 32.254 31.700 0.024 0.000 0.775 87 E N -0.533 119.700 120.200 0.055 0.000 2.358 87 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 87 E C 0.855 177.471 176.600 0.028 0.000 1.010 87 E CA -0.054 56.365 56.400 0.032 0.000 0.856 87 E CB -0.154 29.560 29.700 0.023 0.000 0.795 87 E HN 0.326 nan 8.360 nan 0.000 0.504 88 L N 1.865 123.114 121.223 0.044 0.000 2.397 88 L HA 0.092 4.432 4.340 -0.000 0.000 0.271 88 L C 0.112 177.025 176.870 0.071 0.000 1.148 88 L CA -0.206 54.662 54.840 0.047 0.000 0.825 88 L CB 0.504 42.563 42.059 0.000 0.000 1.117 88 L HN -0.049 nan 8.230 nan 0.000 0.456 89 D N 4.852 125.320 120.400 0.114 0.000 2.464 89 D HA 0.392 5.032 4.640 -0.000 0.000 0.243 89 D C -0.734 175.657 176.300 0.151 0.000 1.104 89 D CA -0.237 53.809 54.000 0.076 0.000 0.883 89 D CB 0.632 41.436 40.800 0.007 0.000 1.050 89 D HN 0.226 nan 8.370 nan 0.000 0.524 90 I N 3.945 124.595 120.570 0.133 0.000 2.389 90 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 90 I C 0.504 176.694 176.117 0.122 0.000 0.999 90 I CA -0.707 60.709 61.300 0.193 0.000 1.129 90 I CB 1.428 39.563 38.000 0.225 0.000 1.288 90 I HN 0.021 nan 8.210 nan 0.000 0.444 91 R N 6.189 126.725 120.500 0.059 0.000 2.873 91 R HA 0.784 5.124 4.340 -0.000 0.000 0.264 91 R C -1.051 175.286 176.300 0.061 0.000 1.026 91 R CA -1.026 55.048 56.100 -0.043 0.000 1.002 91 R CB 2.569 32.579 30.300 -0.484 0.000 1.174 91 R HN 0.470 nan 8.270 nan 0.000 0.488 92 I N 1.002 121.593 120.570 0.036 0.000 2.509 92 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 92 I C -0.690 175.352 176.117 -0.124 0.000 1.020 92 I CA -1.144 60.012 61.300 -0.239 0.000 1.088 92 I CB 2.370 39.834 38.000 -0.894 0.000 1.267 92 I HN 0.155 nan 8.210 nan 0.000 0.430 93 V N 6.288 126.096 119.914 -0.177 0.000 2.334 93 V HA 0.398 4.518 4.120 -0.000 0.000 0.281 93 V C -0.386 175.604 176.094 -0.174 0.000 1.016 93 V CA -0.408 61.850 62.300 -0.070 0.000 0.832 93 V CB 1.038 32.863 31.823 0.002 0.000 0.999 93 V HN 0.392 nan 8.190 nan 0.000 0.439 94 F N 2.276 122.274 119.950 0.080 0.000 2.399 94 F HA 0.297 4.824 4.527 -0.000 0.000 0.328 94 F C 1.774 177.619 175.800 0.076 0.000 1.084 94 F CA -0.022 58.018 58.000 0.067 0.000 1.053 94 F CB 1.947 41.017 39.000 0.116 0.000 1.209 94 F HN 0.566 nan 8.300 nan 0.000 0.502 95 S N -0.541 115.342 115.700 0.306 0.000 2.414 95 S HA -0.015 4.454 4.470 -0.000 0.000 0.227 95 S C 0.604 175.305 174.600 0.167 0.000 1.022 95 S CA 0.570 58.881 58.200 0.184 0.000 0.958 95 S CB -0.001 63.290 63.200 0.152 0.000 0.797 95 S HN 0.455 nan 8.310 nan 0.000 0.493 96 S N 0.722 116.541 115.700 0.199 0.000 2.614 96 S HA 0.395 4.865 4.470 -0.000 0.000 0.259 96 S C 0.435 175.000 174.600 -0.058 0.000 1.118 96 S CA -0.158 58.084 58.200 0.070 0.000 1.065 96 S CB 1.035 64.230 63.200 -0.009 0.000 1.121 96 S HN 0.433 nan 8.310 nan 0.000 0.458 97 S N 3.249 118.921 115.700 -0.046 0.000 2.555 97 S HA 0.033 4.503 4.470 -0.000 0.000 0.230 97 S C 1.866 176.283 174.600 -0.305 0.000 0.978 97 S CA 0.621 58.626 58.200 -0.325 0.000 0.934 97 S CB -0.273 62.938 63.200 0.018 0.000 0.766 97 S HN 0.870 nan 8.310 nan 0.000 0.533 98 R N 1.310 121.688 120.500 -0.204 0.000 2.275 98 R HA 0.273 4.613 4.340 -0.000 0.000 0.199 98 R C 1.113 177.221 176.300 -0.320 0.000 0.989 98 R CA 0.970 56.953 56.100 -0.195 0.000 1.016 98 R CB -1.681 28.557 30.300 -0.104 0.000 0.918 98 R HN 0.535 nan 8.270 nan 0.000 0.473 99 T N 2.337 116.588 114.554 -0.505 0.000 2.934 99 T HA 0.135 4.485 4.350 -0.000 0.000 0.306 99 T C -0.077 174.161 174.700 -0.771 0.000 1.042 99 T CA -0.079 61.613 62.100 -0.680 0.000 1.145 99 T CB 0.628 68.902 68.868 -0.991 0.000 0.982 99 T HN 0.238 nan 8.240 nan 0.000 0.544 100 K N 3.138 123.260 120.400 -0.463 0.000 2.295 100 K HA 0.210 4.530 4.320 -0.000 0.000 0.270 100 K C 1.634 178.066 176.600 -0.280 0.000 1.011 100 K CA -0.399 55.684 56.287 -0.341 0.000 0.953 100 K CB 0.547 32.891 32.500 -0.261 0.000 0.956 100 K HN 0.504 nan 8.250 nan 0.000 0.477 101 L N 1.341 122.451 121.223 -0.188 0.000 2.051 101 L HA -0.214 4.126 4.340 -0.000 0.000 0.214 101 L C 0.537 177.438 176.870 0.052 0.000 1.076 101 L CA 1.529 56.360 54.840 -0.015 0.000 0.758 101 L CB -0.581 41.396 42.059 -0.135 0.000 0.890 101 L HN 0.670 nan 8.230 nan 0.000 0.433 102 Y N -4.021 116.285 120.300 0.010 0.000 2.677 102 Y HA 0.479 5.029 4.550 -0.000 0.000 0.334 102 Y C -0.360 175.533 175.900 -0.013 0.000 1.196 102 Y CA -2.740 55.361 58.100 0.001 0.000 1.059 102 Y CB 0.486 38.938 38.460 -0.013 0.000 1.315 102 Y HN -0.263 nan 8.280 nan 0.000 0.455 103 K N 1.307 121.829 120.400 0.203 0.000 2.466 103 K HA 0.399 4.719 4.320 -0.000 0.000 0.278 103 K C 1.070 177.753 176.600 0.138 0.000 1.048 103 K CA 1.893 58.244 56.287 0.106 0.000 1.088 103 K CB -0.409 32.146 32.500 0.092 0.000 0.884 103 K HN 1.397 nan 8.250 nan 0.000 0.478 104 G N 1.986 110.797 108.800 0.017 0.000 2.213 104 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 104 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 104 G C 0.172 175.032 174.900 -0.065 0.000 0.991 104 G CA 0.184 45.296 45.100 0.020 0.000 0.629 104 G HN 0.802 nan 8.290 nan 0.000 0.517 105 S N 1.704 117.220 115.700 -0.306 0.000 2.562 105 S HA 0.512 4.982 4.470 -0.000 0.000 0.281 105 S C -0.194 174.255 174.600 -0.252 0.000 1.333 105 S CA -0.170 57.738 58.200 -0.486 0.000 1.052 105 S CB 1.398 63.930 63.200 -1.114 0.000 0.884 105 S HN 0.238 nan 8.310 nan 0.000 0.506 106 P HA 0.136 nan 4.420 nan 0.000 0.251 106 P C -0.168 177.073 177.300 -0.098 0.000 1.223 106 P CA 0.152 63.193 63.100 -0.099 0.000 0.796 106 P CB -0.002 31.667 31.700 -0.052 0.000 1.068 107 T N 0.933 115.412 114.554 -0.124 0.000 2.837 107 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 107 T C 0.533 175.178 174.700 -0.091 0.000 0.984 107 T CA -0.253 61.806 62.100 -0.068 0.000 1.049 107 T CB 1.149 70.015 68.868 -0.004 0.000 0.947 107 T HN 0.081 nan 8.240 nan 0.000 0.472 108 S N 2.424 118.087 115.700 -0.062 0.000 2.713 108 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 108 S C 0.935 175.540 174.600 0.008 0.000 1.161 108 S CA -0.919 57.208 58.200 -0.122 0.000 0.999 108 S CB 0.543 63.653 63.200 -0.150 0.000 1.039 108 S HN 0.719 nan 8.310 nan 0.000 0.548 109 Y N 0.618 120.790 120.300 -0.214 0.000 2.165 109 Y HA -0.108 4.442 4.550 -0.000 0.000 0.286 109 Y C 2.774 178.475 175.900 -0.332 0.000 1.155 109 Y CA 0.555 58.515 58.100 -0.233 0.000 1.164 109 Y CB -0.756 37.245 38.460 -0.765 0.000 0.978 109 Y HN 0.894 nan 8.280 nan 0.000 0.513 110 G N 0.091 108.647 108.800 -0.406 0.000 2.418 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 110 G C 1.266 176.015 174.900 -0.251 0.000 1.158 110 G CA 1.043 45.696 45.100 -0.745 0.000 0.771 110 G HN 0.411 nan 8.290 nan 0.000 0.545 111 E N -0.545 119.635 120.200 -0.034 0.000 2.106 111 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 111 E C 2.000 178.665 176.600 0.108 0.000 0.984 111 E CA 0.582 57.013 56.400 0.052 0.000 0.806 111 E CB -0.217 29.509 29.700 0.043 0.000 0.750 111 E HN 0.485 nan 8.360 nan 0.000 0.458 112 F N 0.826 120.805 119.950 0.049 0.000 2.134 112 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 112 F C 2.103 178.048 175.800 0.242 0.000 1.097 112 F CA 1.222 59.321 58.000 0.165 0.000 1.264 112 F CB -0.238 38.880 39.000 0.197 0.000 1.001 112 F HN 0.034 nan 8.300 nan 0.000 0.479 113 C N 0.798 120.319 119.300 0.369 0.000 2.432 113 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 113 C C 2.653 177.764 174.990 0.202 0.000 1.249 113 C CA 1.371 60.573 59.018 0.306 0.000 1.725 113 C CB -1.181 26.660 27.740 0.167 0.000 2.028 113 C HN 0.533 nan 8.230 nan 0.000 0.477 114 E N 0.779 121.087 120.200 0.179 0.000 2.085 114 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 114 E C 2.182 178.795 176.600 0.022 0.000 0.994 114 E CA 1.298 57.802 56.400 0.173 0.000 0.801 114 E CB -0.266 29.544 29.700 0.184 0.000 0.743 114 E HN 0.631 nan 8.360 nan 0.000 0.453 115 K N 0.553 120.893 120.400 -0.100 0.000 2.097 115 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 115 K C 1.123 177.446 176.600 -0.462 0.000 1.049 115 K CA 1.504 57.604 56.287 -0.311 0.000 0.933 115 K CB -0.046 32.171 32.500 -0.472 0.000 0.717 115 K HN 0.225 nan 8.250 nan 0.000 0.442 116 H N -1.510 117.447 119.070 -0.189 0.000 2.517 116 H HA 0.234 4.790 4.556 -0.000 0.000 0.282 116 H C 0.532 175.848 175.328 -0.019 0.000 1.023 116 H CA 0.419 56.376 56.048 -0.152 0.000 1.169 116 H CB 1.087 30.672 29.762 -0.295 0.000 1.454 116 H HN 0.516 nan 8.280 nan 0.000 0.556 117 G N 1.163 110.016 108.800 0.088 0.000 2.176 117 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 117 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 117 G C -0.001 174.991 174.900 0.153 0.000 1.024 117 G CA 0.050 45.215 45.100 0.108 0.000 0.755 117 G HN 0.376 nan 8.290 nan 0.000 0.507 118 I N 0.604 121.307 120.570 0.222 0.000 2.315 118 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 118 I C 0.797 177.105 176.117 0.318 0.000 1.006 118 I CA -0.565 60.885 61.300 0.249 0.000 1.265 118 I CB 1.062 39.249 38.000 0.312 0.000 1.387 118 I HN -0.021 nan 8.210 nan 0.000 0.475 119 K N 7.079 127.596 120.400 0.195 0.000 2.298 119 K HA 0.469 4.789 4.320 -0.000 0.000 0.280 119 K C -0.729 176.104 176.600 0.388 0.000 1.032 119 K CA 0.007 56.412 56.287 0.196 0.000 0.958 119 K CB 0.746 33.174 32.500 -0.121 0.000 0.978 119 K HN 0.477 nan 8.250 nan 0.000 0.472 120 F N -0.738 119.443 119.950 0.386 0.000 2.685 120 F HA 0.805 5.332 4.527 -0.000 0.000 0.315 120 F C -1.258 174.811 175.800 0.449 0.000 1.126 120 F CA -1.113 57.155 58.000 0.447 0.000 0.950 120 F CB 1.194 40.443 39.000 0.414 0.000 1.360 120 F HN 0.506 nan 8.300 nan 0.000 0.469 121 A N 0.795 123.796 122.820 0.301 0.000 2.529 121 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 121 A C -2.257 175.447 177.584 0.199 0.000 1.205 121 A CA -0.779 51.233 52.037 -0.041 0.000 0.671 121 A CB 1.548 20.251 19.000 -0.496 0.000 1.301 121 A HN 0.816 nan 8.150 nan 0.000 0.450 122 D N 0.067 120.508 120.400 0.068 0.000 2.646 122 D HA 0.595 5.235 4.640 -0.000 0.000 0.245 122 D C -0.034 176.279 176.300 0.021 0.000 1.099 122 D CA -0.181 53.896 54.000 0.129 0.000 0.849 122 D CB 1.498 42.379 40.800 0.134 0.000 1.448 122 D HN 0.477 nan 8.370 nan 0.000 0.489 123 K N 0.041 120.468 120.400 0.045 0.000 7.382 123 K HA -0.212 4.108 4.320 -0.000 0.000 0.476 123 K C -0.275 176.303 176.600 -0.036 0.000 0.371 123 K CA 1.451 57.744 56.287 0.010 0.000 1.942 123 K CB -1.340 31.158 32.500 -0.003 0.000 0.717 123 K HN 0.519 nan 8.250 nan 0.000 0.835 124 L N 0.478 121.646 121.223 -0.093 0.000 2.376 124 L HA 0.517 4.857 4.340 -0.000 0.000 0.258 124 L C 0.153 176.880 176.870 -0.238 0.000 1.013 124 L CA -1.056 53.701 54.840 -0.139 0.000 0.822 124 L CB 1.942 43.926 42.059 -0.126 0.000 1.388 124 L HN 0.003 nan 8.230 nan 0.000 0.413 125 I N 2.594 123.014 120.570 -0.250 0.000 2.598 125 I HA 0.101 4.271 4.170 -0.000 0.000 0.284 125 I C -1.928 173.931 176.117 -0.430 0.000 1.140 125 I CA -1.327 59.757 61.300 -0.361 0.000 1.420 125 I CB 0.513 38.407 38.000 -0.177 0.000 1.387 125 I HN 0.245 nan 8.210 nan 0.000 0.553 126 P HA 0.017 nan 4.420 nan 0.000 0.268 126 P C 0.330 177.453 177.300 -0.296 0.000 1.205 126 P CA -0.041 62.716 63.100 -0.573 0.000 0.771 126 P CB 0.942 32.101 31.700 -0.901 0.000 0.858 127 A N 3.401 126.117 122.820 -0.173 0.000 1.978 127 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 127 A C 1.789 179.362 177.584 -0.018 0.000 1.170 127 A CA 1.692 53.681 52.037 -0.079 0.000 0.636 127 A CB -0.946 18.015 19.000 -0.064 0.000 0.810 127 A HN 0.583 nan 8.150 nan 0.000 0.448 128 E N -0.765 119.425 120.200 -0.016 0.000 2.118 128 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 128 E C 1.626 178.356 176.600 0.216 0.000 0.992 128 E CA 1.511 57.958 56.400 0.079 0.000 0.804 128 E CB -0.320 29.436 29.700 0.094 0.000 0.741 128 E HN 0.842 nan 8.360 nan 0.000 0.458 129 W N 0.538 121.817 121.300 -0.035 0.000 2.379 129 W HA 0.039 4.699 4.660 0.000 0.000 0.307 129 W C 2.083 178.582 176.519 -0.033 0.000 1.200 129 W CA 0.291 57.618 57.345 -0.031 0.000 1.297 129 W CB -1.027 28.413 29.460 -0.032 0.000 1.140 129 W HN 0.054 nan 8.180 nan 0.000 0.507 130 I N 0.959 121.650 120.570 0.201 0.000 2.335 130 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 130 I C 2.526 178.678 176.117 0.059 0.000 1.129 130 I CA 2.055 63.410 61.300 0.092 0.000 1.402 130 I CB -0.871 37.149 38.000 0.033 0.000 1.069 130 I HN 0.016 nan 8.210 nan 0.000 0.424 131 K N 0.854 121.291 120.400 0.061 0.000 2.459 131 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 131 K C 0.690 177.313 176.600 0.038 0.000 1.030 131 K CA 0.294 56.604 56.287 0.038 0.000 1.026 131 K CB -0.753 31.765 32.500 0.029 0.000 0.809 131 K HN 0.394 nan 8.250 nan 0.000 0.504 132 E N 1.982 122.213 120.200 0.052 0.000 2.442 132 E HA 0.045 4.395 4.350 -0.000 0.000 0.262 132 E C -2.231 174.376 176.600 0.012 0.000 1.004 132 E CA -1.749 54.669 56.400 0.030 0.000 0.928 132 E CB 0.535 30.247 29.700 0.019 0.000 0.937 132 E HN 0.335 nan 8.360 nan 0.000 0.446 133 P HA -0.069 nan 4.420 nan 0.000 0.268 133 P C -0.539 176.759 177.300 -0.004 0.000 1.205 133 P CA 0.160 63.261 63.100 0.002 0.000 0.771 133 P CB 0.560 32.261 31.700 0.003 0.000 0.858 134 K N 3.413 123.811 120.400 -0.003 0.000 2.524 134 K HA -0.012 4.308 4.320 -0.000 0.000 0.279 134 K C 0.421 177.017 176.600 -0.007 0.000 0.993 134 K CA 0.347 56.630 56.287 -0.006 0.000 1.030 134 K CB 0.226 32.727 32.500 0.001 0.000 0.891 134 K HN 0.529 nan 8.250 nan 0.000 0.488 135 K N 2.373 122.764 120.400 -0.014 0.000 2.480 135 K HA 0.280 4.600 4.320 -0.000 0.000 0.258 135 K C -1.081 175.510 176.600 -0.014 0.000 0.990 135 K CA -1.036 55.243 56.287 -0.013 0.000 0.857 135 K CB 1.319 33.806 32.500 -0.021 0.000 1.384 135 K HN 0.423 nan 8.250 nan 0.000 0.446 136 E N 1.151 121.347 120.200 -0.007 0.000 2.376 136 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 136 E C -0.574 175.989 176.600 -0.063 0.000 1.009 136 E CA -0.361 56.036 56.400 -0.005 0.000 0.902 136 E CB 1.263 30.970 29.700 0.011 0.000 0.972 136 E HN 0.227 nan 8.360 nan 0.000 0.439 137 V N 5.647 125.478 119.914 -0.139 0.000 2.427 137 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 137 V C -1.826 174.026 176.094 -0.403 0.000 1.034 137 V CA -1.637 60.439 62.300 -0.373 0.000 0.893 137 V CB 1.453 32.769 31.823 -0.844 0.000 0.982 137 V HN 0.627 nan 8.190 nan 0.000 0.452 138 P HA 0.148 nan 4.420 nan 0.000 0.241 138 P C 0.478 177.690 177.300 -0.146 0.000 1.760 138 P CA 0.023 63.041 63.100 -0.137 0.000 1.081 138 P CB -0.230 31.431 31.700 -0.065 0.000 1.975 139 F N 1.537 121.511 119.950 0.038 0.000 2.546 139 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 139 F C 2.010 177.816 175.800 0.010 0.000 1.120 139 F CA 0.714 58.731 58.000 0.028 0.000 1.456 139 F CB -0.330 38.687 39.000 0.029 0.000 1.088 139 F HN 0.206 nan 8.300 nan 0.000 0.572 140 D N 0.327 120.819 120.400 0.154 0.000 2.363 140 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 140 D C 1.370 177.707 176.300 0.062 0.000 1.020 140 D CA 0.549 54.608 54.000 0.099 0.000 0.892 140 D CB -0.318 40.529 40.800 0.078 0.000 0.900 140 D HN 0.345 nan 8.370 nan 0.000 0.531 141 R N -0.819 119.698 120.500 0.028 0.000 2.476 141 R HA 0.263 4.603 4.340 -0.000 0.000 0.276 141 R C -0.228 176.012 176.300 -0.099 0.000 0.941 141 R CA -0.485 55.600 56.100 -0.025 0.000 1.088 141 R CB 0.770 31.035 30.300 -0.059 0.000 1.216 141 R HN 0.012 nan 8.270 nan 0.000 0.533 142 L N 0.538 121.744 121.223 -0.028 0.000 2.271 142 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 142 L C -0.335 176.562 176.870 0.044 0.000 1.013 142 L CA -0.847 53.980 54.840 -0.021 0.000 0.820 142 L CB 1.298 43.380 42.059 0.039 0.000 1.352 142 L HN -0.156 nan 8.230 nan 0.000 0.443 143 K N 0.229 120.647 120.400 0.030 0.000 2.422 143 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 143 K C -0.957 175.667 176.600 0.039 0.000 0.933 143 K CA -0.924 55.383 56.287 0.033 0.000 0.798 143 K CB 2.776 35.282 32.500 0.009 0.000 1.238 143 K HN 0.378 nan 8.250 nan 0.000 0.428 144 R N 1.629 122.148 120.500 0.033 0.000 2.490 144 R HA 0.167 4.507 4.340 -0.000 0.000 0.280 144 R C 0.239 176.544 176.300 0.008 0.000 1.077 144 R CA 0.129 56.243 56.100 0.024 0.000 1.065 144 R CB 0.558 30.858 30.300 -0.002 0.000 1.003 144 R HN 0.672 nan 8.270 nan 0.000 0.470 145 K N 0.000 120.403 120.400 0.005 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 145 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543