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 2of1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPEXXXXXXF DATA SEQUENCE NEKYGPEASA FTKAMVENAK KIEVEFDKGQ RTDKYGRGLA YWYADGAMVN DATA SEQUENCE EALVRQGLAA VAYVYKGNNT HEQLLRAAEA QAKKEKLNIW SE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 T N -2.955 111.614 114.554 0.025 0.000 2.971 2 T HA 0.160 4.511 4.350 0.000 0.000 0.252 2 T C 1.708 176.425 174.700 0.029 0.000 1.022 2 T CA 1.445 63.563 62.100 0.030 0.000 0.980 2 T CB 0.146 69.034 68.868 0.034 0.000 1.044 2 T HN 1.277 nan 8.240 nan 0.000 0.501 3 S N 2.396 118.111 115.700 0.025 0.000 2.419 3 S HA -0.120 4.351 4.470 0.000 0.000 0.235 3 S C 1.989 176.598 174.600 0.015 0.000 1.019 3 S CA 1.921 60.134 58.200 0.021 0.000 0.982 3 S CB -0.751 62.461 63.200 0.020 0.000 0.789 3 S HN 0.838 nan 8.310 nan 0.000 0.490 4 T N -2.455 112.108 114.554 0.015 0.000 3.054 4 T HA 0.404 4.754 4.350 0.000 0.000 0.255 4 T C 0.353 175.059 174.700 0.010 0.000 1.035 4 T CA -0.477 61.629 62.100 0.010 0.000 0.941 4 T CB 0.117 68.992 68.868 0.011 0.000 1.026 4 T HN -0.014 nan 8.240 nan 0.000 0.533 5 K N 2.177 122.588 120.400 0.017 0.000 2.319 5 K HA 0.384 4.704 4.320 0.000 0.000 0.265 5 K C 0.177 176.778 176.600 0.001 0.000 1.000 5 K CA 0.063 56.364 56.287 0.023 0.000 0.943 5 K CB 0.488 33.013 32.500 0.042 0.000 0.950 5 K HN 0.264 nan 8.250 nan 0.000 0.485 6 K N 1.700 122.088 120.400 -0.019 0.000 2.087 6 K HA 0.380 4.700 4.320 0.000 0.000 0.255 6 K C -0.260 176.248 176.600 -0.155 0.000 0.988 6 K CA -0.604 55.623 56.287 -0.100 0.000 0.915 6 K CB 0.766 33.172 32.500 -0.157 0.000 1.043 6 K HN 0.321 nan 8.250 nan 0.000 0.457 7 L N 1.905 123.022 121.223 -0.175 0.000 2.375 7 L HA 0.391 4.731 4.340 0.000 0.000 0.268 7 L C -0.005 176.690 176.870 -0.291 0.000 1.058 7 L CA -0.816 53.971 54.840 -0.089 0.000 0.803 7 L CB 0.891 42.981 42.059 0.053 0.000 1.212 7 L HN 0.505 nan 8.230 nan 0.000 0.451 8 H N 1.020 120.175 119.070 0.142 0.000 2.600 8 H HA 0.379 4.935 4.556 0.000 0.000 0.357 8 H C -0.962 174.448 175.328 0.136 0.000 1.106 8 H CA -0.819 55.298 56.048 0.115 0.000 1.193 8 H CB 2.250 32.080 29.762 0.114 0.000 1.594 8 H HN 0.408 nan 8.280 nan 0.000 0.526 9 K N 2.132 122.639 120.400 0.178 0.000 2.174 9 K HA 0.315 4.636 4.320 0.000 0.000 0.275 9 K C -0.107 176.588 176.600 0.158 0.000 1.015 9 K CA -0.332 56.022 56.287 0.112 0.000 0.933 9 K CB 1.369 33.837 32.500 -0.054 0.000 1.025 9 K HN 0.562 nan 8.250 nan 0.000 0.463 10 E N 2.682 122.989 120.200 0.178 0.000 2.317 10 E HA 0.297 4.647 4.350 0.000 0.000 0.270 10 E C -2.550 174.151 176.600 0.168 0.000 0.885 10 E CA -2.268 54.262 56.400 0.217 0.000 0.760 10 E CB 2.082 32.023 29.700 0.402 0.000 1.227 10 E HN 0.357 nan 8.360 nan 0.000 0.434 11 P HA 0.245 nan 4.420 nan 0.000 0.275 11 P C -1.280 176.093 177.300 0.123 0.000 1.228 11 P CA -0.138 63.016 63.100 0.091 0.000 0.786 11 P CB 1.110 32.844 31.700 0.057 0.000 0.927 12 A N 1.674 124.524 122.820 0.050 0.000 2.604 12 A HA 0.672 4.992 4.320 0.000 0.000 0.295 12 A C -0.915 176.656 177.584 -0.022 0.000 1.067 12 A CA -0.445 51.610 52.037 0.029 0.000 0.683 12 A CB 1.153 20.089 19.000 -0.107 0.000 1.281 12 A HN 0.407 nan 8.150 nan 0.000 0.407 13 T N 1.615 116.160 114.554 -0.015 0.000 2.829 13 T HA 0.497 4.848 4.350 0.000 0.000 0.280 13 T C -0.392 174.281 174.700 -0.045 0.000 0.999 13 T CA -0.351 61.734 62.100 -0.025 0.000 0.983 13 T CB 1.142 70.007 68.868 -0.005 0.000 0.968 13 T HN 0.797 nan 8.240 nan 0.000 0.446 14 L N 4.225 125.414 121.223 -0.057 0.000 2.455 14 L HA 0.334 4.675 4.340 0.000 0.000 0.272 14 L C 0.522 177.370 176.870 -0.036 0.000 1.174 14 L CA 0.569 55.370 54.840 -0.066 0.000 0.869 14 L CB -0.138 41.886 42.059 -0.059 0.000 1.130 14 L HN 0.755 nan 8.230 nan 0.000 0.474 15 I N 3.411 123.961 120.570 -0.033 0.000 2.947 15 I HA 0.124 4.294 4.170 0.000 0.000 0.263 15 I C 0.125 176.232 176.117 -0.017 0.000 1.130 15 I CA 0.156 61.447 61.300 -0.015 0.000 1.448 15 I CB -0.004 37.995 38.000 -0.002 0.000 1.222 15 I HN 0.700 nan 8.210 nan 0.000 0.453 16 K N 0.647 121.033 120.400 -0.024 0.000 2.589 16 K HA 0.637 4.957 4.320 0.000 0.000 0.265 16 K C -1.315 175.274 176.600 -0.019 0.000 0.935 16 K CA -0.797 55.479 56.287 -0.018 0.000 0.850 16 K CB 1.510 34.003 32.500 -0.011 0.000 1.372 16 K HN -0.085 nan 8.250 nan 0.000 0.420 17 A N 2.975 125.791 122.820 -0.006 0.000 2.351 17 A HA 0.557 4.877 4.320 0.000 0.000 0.257 17 A C 0.357 177.954 177.584 0.022 0.000 1.087 17 A CA -0.592 51.454 52.037 0.014 0.000 0.798 17 A CB -0.110 18.908 19.000 0.030 0.000 1.033 17 A HN 0.774 nan 8.150 nan 0.000 0.488 18 I N -0.535 120.064 120.570 0.047 0.000 3.818 18 I HA 0.213 4.383 4.170 0.000 0.000 0.242 18 I C 0.383 176.531 176.117 0.052 0.000 1.111 18 I CA 0.400 61.723 61.300 0.039 0.000 1.576 18 I CB 0.083 38.111 38.000 0.046 0.000 1.572 18 I HN 0.860 nan 8.210 nan 0.000 0.450 19 D N -0.756 119.703 120.400 0.098 0.000 3.344 19 D HA 0.198 4.839 4.640 0.000 0.000 0.308 19 D C 1.034 177.421 176.300 0.146 0.000 1.356 19 D CA 0.130 54.194 54.000 0.106 0.000 0.998 19 D CB -0.179 40.675 40.800 0.090 0.000 1.370 19 D HN 0.046 nan 8.370 nan 0.000 0.610 20 G N -0.803 108.076 108.800 0.132 0.000 2.418 20 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 20 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 20 G C 0.565 175.528 174.900 0.105 0.000 1.158 20 G CA 1.624 46.797 45.100 0.122 0.000 0.771 20 G HN 0.706 nan 8.290 nan 0.000 0.545 21 D N -1.133 119.334 120.400 0.112 0.000 2.540 21 D HA 0.148 4.788 4.640 0.000 0.000 0.229 21 D C 0.645 177.111 176.300 0.277 0.000 1.250 21 D CA 0.230 54.269 54.000 0.066 0.000 0.817 21 D CB -0.197 40.596 40.800 -0.012 0.000 1.060 21 D HN 0.297 nan 8.370 nan 0.000 0.508 22 T N -2.585 112.202 114.554 0.388 0.000 2.906 22 T HA 0.733 5.084 4.350 0.000 0.000 0.295 22 T C -0.785 174.116 174.700 0.335 0.000 1.061 22 T CA -0.963 61.396 62.100 0.432 0.000 1.000 22 T CB 2.305 71.296 68.868 0.205 0.000 1.103 22 T HN 0.050 nan 8.240 nan 0.000 0.486 23 V N 0.605 120.582 119.914 0.106 0.000 3.120 23 V HA 0.787 4.907 4.120 0.000 0.000 0.303 23 V C -1.734 174.310 176.094 -0.084 0.000 1.238 23 V CA -1.017 61.222 62.300 -0.102 0.000 1.008 23 V CB 2.519 34.065 31.823 -0.462 0.000 1.064 23 V HN 1.124 nan 8.190 nan 0.000 0.434 24 K N 4.513 124.880 120.400 -0.056 0.000 2.263 24 K HA 0.761 5.082 4.320 0.000 0.000 0.272 24 K C -1.372 175.215 176.600 -0.022 0.000 1.033 24 K CA -0.128 56.156 56.287 -0.006 0.000 0.884 24 K CB 0.725 33.226 32.500 0.001 0.000 1.107 24 K HN 0.653 nan 8.250 nan 0.000 0.460 25 L N 3.209 124.463 121.223 0.052 0.000 2.354 25 L HA 0.578 4.918 4.340 0.000 0.000 0.264 25 L C -0.607 176.341 176.870 0.131 0.000 1.008 25 L CA -1.461 53.393 54.840 0.023 0.000 0.819 25 L CB 1.874 43.852 42.059 -0.135 0.000 1.339 25 L HN 0.516 nan 8.230 nan 0.000 0.420 26 M N 2.603 122.258 119.600 0.090 0.000 2.077 26 M HA 0.313 4.793 4.480 0.000 0.000 0.348 26 M C -1.483 174.931 176.300 0.190 0.000 1.252 26 M CA -0.119 55.251 55.300 0.117 0.000 1.096 26 M CB 0.238 32.870 32.600 0.054 0.000 1.568 26 M HN 0.352 nan 8.290 nan 0.000 0.456 27 Y N 4.793 125.171 120.300 0.130 0.000 2.331 27 Y HA 0.404 4.954 4.550 0.000 0.000 0.334 27 Y C 0.041 176.021 175.900 0.134 0.000 0.960 27 Y CA -0.795 57.407 58.100 0.170 0.000 1.130 27 Y CB 1.018 39.703 38.460 0.376 0.000 1.164 27 Y HN 0.839 nan 8.280 nan 0.000 0.458 28 K N 4.658 124.770 120.400 -0.479 0.000 3.069 28 K HA -0.231 4.089 4.320 0.000 0.000 0.267 28 K C 0.827 177.333 176.600 -0.158 0.000 1.082 28 K CA 1.036 57.082 56.287 -0.401 0.000 0.782 28 K CB -1.571 30.584 32.500 -0.576 0.000 1.230 28 K HN 1.403 nan 8.250 nan 0.000 0.488 29 G N -0.587 108.168 108.800 -0.075 0.000 2.162 29 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 29 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 29 G C -0.252 174.650 174.900 0.003 0.000 0.976 29 G CA 0.643 45.727 45.100 -0.027 0.000 0.655 29 G HN 0.276 nan 8.290 nan 0.000 0.533 30 Q N -0.339 119.479 119.800 0.031 0.000 2.375 30 Q HA 0.504 4.844 4.340 0.000 0.000 0.271 30 Q C -2.834 173.225 176.000 0.099 0.000 1.074 30 Q CA -2.044 53.792 55.803 0.055 0.000 0.808 30 Q CB 2.398 31.168 28.738 0.052 0.000 1.327 30 Q HN 0.157 nan 8.270 nan 0.000 0.441 31 P HA 0.297 nan 4.420 nan 0.000 0.276 31 P C -0.672 176.679 177.300 0.085 0.000 1.230 31 P CA 0.168 63.315 63.100 0.078 0.000 0.776 31 P CB 0.621 32.347 31.700 0.043 0.000 0.888 32 M N 1.177 120.842 119.600 0.109 0.000 2.470 32 M HA 0.263 4.743 4.480 0.000 0.000 0.285 32 M C -0.795 175.523 176.300 0.030 0.000 1.213 32 M CA -0.369 54.953 55.300 0.036 0.000 0.901 32 M CB 2.663 35.257 32.600 -0.011 0.000 1.718 32 M HN 0.086 nan 8.290 nan 0.000 0.469 33 T N 2.477 116.994 114.554 -0.062 0.000 2.767 33 T HA 0.579 4.930 4.350 0.000 0.000 0.288 33 T C -1.040 173.599 174.700 -0.102 0.000 0.963 33 T CA -0.014 62.076 62.100 -0.017 0.000 1.019 33 T CB 0.174 69.038 68.868 -0.007 0.000 0.923 33 T HN 0.233 nan 8.240 nan 0.000 0.468 34 F N 2.234 122.139 119.950 -0.076 0.000 2.450 34 F HA 0.681 5.208 4.527 0.001 0.000 0.332 34 F C 0.481 176.436 175.800 0.258 0.000 1.093 34 F CA -1.084 56.903 58.000 -0.021 0.000 1.003 34 F CB 1.618 40.418 39.000 -0.332 0.000 1.151 34 F HN 0.274 nan 8.300 nan 0.000 0.474 35 R N 2.698 123.501 120.500 0.505 0.000 2.562 35 R HA 0.573 4.913 4.340 0.000 0.000 0.298 35 R C -1.681 174.829 176.300 0.351 0.000 0.961 35 R CA -0.588 55.757 56.100 0.409 0.000 0.881 35 R CB 0.954 31.348 30.300 0.157 0.000 1.159 35 R HN 0.714 nan 8.270 nan 0.000 0.450 36 L N 5.274 126.502 121.223 0.007 0.000 2.418 36 L HA 0.212 4.552 4.340 0.000 0.000 0.274 36 L C 0.242 176.991 176.870 -0.200 0.000 1.135 36 L CA -0.146 54.448 54.840 -0.409 0.000 0.870 36 L CB 0.350 42.023 42.059 -0.644 0.000 1.154 36 L HN 0.510 nan 8.230 nan 0.000 0.462 37 L N 5.256 126.329 121.223 -0.250 0.000 2.461 37 L HA 0.051 4.391 4.340 0.000 0.000 0.272 37 L C 1.010 177.843 176.870 -0.063 0.000 1.197 37 L CA -0.108 54.609 54.840 -0.204 0.000 0.836 37 L CB 0.460 42.196 42.059 -0.538 0.000 1.105 37 L HN 0.654 nan 8.230 nan 0.000 0.477 38 L N 1.371 122.624 121.223 0.051 0.000 4.429 38 L HA -0.213 4.128 4.340 0.000 0.000 0.422 38 L C -0.234 176.694 176.870 0.096 0.000 1.149 38 L CA 0.305 55.213 54.840 0.113 0.000 0.972 38 L CB -2.163 39.992 42.059 0.160 0.000 2.059 38 L HN 0.547 nan 8.230 nan 0.000 0.870 39 V N -4.630 115.336 119.914 0.087 0.000 3.130 39 V HA 0.959 5.079 4.120 0.000 0.000 0.310 39 V C -1.001 175.177 176.094 0.139 0.000 1.158 39 V CA -0.543 61.800 62.300 0.070 0.000 1.029 39 V CB 2.842 34.656 31.823 -0.016 0.000 1.057 39 V HN 0.118 nan 8.190 nan 0.000 0.436 40 D N 1.210 121.668 120.400 0.097 0.000 2.855 40 D HA 0.648 5.289 4.640 0.000 0.000 0.241 40 D C -0.484 175.836 176.300 0.033 0.000 1.277 40 D CA 0.310 54.384 54.000 0.123 0.000 0.918 40 D CB 2.123 42.999 40.800 0.128 0.000 1.462 40 D HN 1.221 nan 8.370 nan 0.000 0.559 41 T N 0.940 115.513 114.554 0.032 0.000 2.918 41 T HA 0.796 5.146 4.350 0.000 0.000 0.286 41 T C -2.564 172.146 174.700 0.016 0.000 1.026 41 T CA -2.074 60.028 62.100 0.004 0.000 1.031 41 T CB 1.660 70.535 68.868 0.012 0.000 1.046 41 T HN 0.048 nan 8.240 nan 0.000 0.479 42 P HA 0.283 nan 4.420 nan 0.000 0.271 42 P C 0.034 177.355 177.300 0.035 0.000 1.218 42 P CA -0.348 62.756 63.100 0.006 0.000 0.780 42 P CB 0.476 32.184 31.700 0.015 0.000 0.901 51 N N 1.679 119.847 118.700 -0.888 0.000 2.336 51 N HA 0.107 4.847 4.740 0.000 0.000 0.189 51 N C -0.327 174.993 175.510 -0.316 0.000 1.113 51 N CA 0.249 52.923 53.050 -0.627 0.000 0.858 51 N CB 0.018 38.015 38.487 -0.817 0.000 0.970 51 N HN 0.635 nan 8.380 nan 0.000 0.471 52 E N 0.468 120.529 120.200 -0.232 0.000 2.222 52 E HA 0.224 4.574 4.350 0.000 0.000 0.267 52 E C -0.740 175.783 176.600 -0.128 0.000 0.963 52 E CA -0.922 55.388 56.400 -0.149 0.000 0.837 52 E CB 1.933 31.569 29.700 -0.107 0.000 1.183 52 E HN 0.030 nan 8.360 nan 0.000 0.403 53 K N 1.227 121.537 120.400 -0.150 0.000 2.448 53 K HA -0.066 4.254 4.320 0.000 0.000 0.278 53 K C -0.774 175.713 176.600 -0.188 0.000 1.009 53 K CA 0.419 56.537 56.287 -0.282 0.000 0.995 53 K CB 0.121 32.402 32.500 -0.365 0.000 0.917 53 K HN 0.564 nan 8.250 nan 0.000 0.481 54 Y N 0.056 120.322 120.300 -0.056 0.000 4.936 54 Y HA -0.277 4.273 4.550 0.001 0.000 0.260 54 Y C 1.322 177.202 175.900 -0.033 0.000 0.928 54 Y CA 1.043 59.111 58.100 -0.054 0.000 1.869 54 Y CB -2.090 36.313 38.460 -0.095 0.000 1.344 54 Y HN 0.894 nan 8.280 nan 0.000 0.521 55 G N -0.102 108.735 108.800 0.063 0.000 2.414 55 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 55 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 55 G C -0.518 174.442 174.900 0.100 0.000 1.188 55 G CA 1.543 46.686 45.100 0.071 0.000 0.783 55 G HN 0.388 nan 8.290 nan 0.000 0.537 56 P HA -0.019 nan 4.420 nan 0.000 0.218 56 P C 1.448 178.810 177.300 0.104 0.000 1.148 56 P CA 1.201 64.359 63.100 0.097 0.000 0.822 56 P CB 0.109 31.849 31.700 0.067 0.000 0.784 57 E N -0.467 119.799 120.200 0.110 0.000 2.072 57 E HA -0.099 4.251 4.350 0.000 0.000 0.191 57 E C 2.127 178.821 176.600 0.158 0.000 0.985 57 E CA 1.434 57.917 56.400 0.139 0.000 0.801 57 E CB -1.211 28.591 29.700 0.171 0.000 0.750 57 E HN 0.114 nan 8.360 nan 0.000 0.452 58 A N 0.245 123.140 122.820 0.126 0.000 1.902 58 A HA -0.195 4.125 4.320 0.000 0.000 0.217 58 A C 2.342 180.028 177.584 0.169 0.000 1.181 58 A CA 1.887 53.991 52.037 0.111 0.000 0.623 58 A CB -0.882 18.153 19.000 0.059 0.000 0.818 58 A HN 0.256 nan 8.150 nan 0.000 0.443 59 S N -0.489 115.298 115.700 0.145 0.000 2.368 59 S HA -0.054 4.417 4.470 0.000 0.000 0.225 59 S C 2.167 176.852 174.600 0.141 0.000 1.030 59 S CA 1.595 59.878 58.200 0.139 0.000 0.999 59 S CB -0.454 62.818 63.200 0.120 0.000 0.844 59 S HN 0.797 nan 8.310 nan 0.000 0.459 60 A N 0.283 123.188 122.820 0.141 0.000 1.898 60 A HA 0.024 4.344 4.320 0.000 0.000 0.216 60 A C 1.964 179.630 177.584 0.137 0.000 1.181 60 A CA 1.436 53.544 52.037 0.119 0.000 0.620 60 A CB -1.014 18.052 19.000 0.110 0.000 0.819 60 A HN 0.657 nan 8.150 nan 0.000 0.442 61 F N 1.280 121.258 119.950 0.047 0.000 2.102 61 F HA -0.169 4.358 4.527 0.000 0.000 0.298 61 F C 2.529 178.357 175.800 0.048 0.000 1.105 61 F CA 2.358 60.382 58.000 0.040 0.000 1.239 61 F CB -0.433 38.586 39.000 0.031 0.000 0.991 61 F HN 0.211 nan 8.300 nan 0.000 0.474 62 T N 0.445 115.174 114.554 0.293 0.000 2.777 62 T HA -0.210 4.141 4.350 0.000 0.000 0.266 62 T C 1.980 176.748 174.700 0.113 0.000 1.040 62 T CA 1.528 63.758 62.100 0.217 0.000 1.141 62 T CB -0.329 68.691 68.868 0.254 0.000 0.868 62 T HN 0.239 nan 8.240 nan 0.000 0.444 63 K N 1.258 121.713 120.400 0.092 0.000 2.009 63 K HA -0.117 4.203 4.320 0.000 0.000 0.210 63 K C 2.513 179.114 176.600 0.001 0.000 1.049 63 K CA 1.485 57.802 56.287 0.051 0.000 0.929 63 K CB -0.382 32.147 32.500 0.047 0.000 0.714 63 K HN 0.277 nan 8.250 nan 0.000 0.440 64 A N 1.271 124.065 122.820 -0.044 0.000 1.902 64 A HA -0.190 4.131 4.320 0.000 0.000 0.217 64 A C 2.176 179.690 177.584 -0.117 0.000 1.181 64 A CA 1.771 53.755 52.037 -0.089 0.000 0.623 64 A CB -0.524 18.397 19.000 -0.131 0.000 0.818 64 A HN 0.541 nan 8.150 nan 0.000 0.443 65 M N 0.202 119.698 119.600 -0.173 0.000 2.117 65 M HA -0.146 4.335 4.480 0.000 0.000 0.262 65 M C 2.048 178.329 176.300 -0.031 0.000 1.065 65 M CA 2.247 57.461 55.300 -0.144 0.000 1.114 65 M CB -0.182 32.307 32.600 -0.184 0.000 1.361 65 M HN 0.410 nan 8.290 nan 0.000 0.408 66 V N -2.794 117.129 119.914 0.015 0.000 2.535 66 V HA -0.087 4.033 4.120 0.000 0.000 0.246 66 V C 1.635 177.726 176.094 -0.005 0.000 1.045 66 V CA 1.602 63.918 62.300 0.027 0.000 1.058 66 V CB -1.091 30.761 31.823 0.049 0.000 0.689 66 V HN 0.479 nan 8.190 nan 0.000 0.461 67 E N 1.137 121.331 120.200 -0.010 0.000 2.107 67 E HA -0.101 4.249 4.350 0.000 0.000 0.191 67 E C 1.608 178.197 176.600 -0.018 0.000 0.982 67 E CA 1.262 57.653 56.400 -0.015 0.000 0.809 67 E CB -0.187 29.505 29.700 -0.013 0.000 0.756 67 E HN 0.613 nan 8.360 nan 0.000 0.459 68 N N 0.516 119.201 118.700 -0.025 0.000 2.398 68 N HA 0.053 4.793 4.740 0.000 0.000 0.188 68 N C -0.270 175.229 175.510 -0.018 0.000 1.122 68 N CA 0.101 53.136 53.050 -0.025 0.000 0.866 68 N CB 0.488 38.952 38.487 -0.038 0.000 0.970 68 N HN -0.008 nan 8.380 nan 0.000 0.462 69 A N 0.900 123.712 122.820 -0.012 0.000 2.409 69 A HA 0.459 4.779 4.320 0.000 0.000 0.267 69 A C 1.398 178.981 177.584 -0.001 0.000 1.127 69 A CA -0.196 51.840 52.037 -0.001 0.000 0.795 69 A CB 0.459 19.465 19.000 0.010 0.000 1.061 69 A HN 0.311 nan 8.150 nan 0.000 0.502 70 K N 2.075 122.477 120.400 0.003 0.000 2.155 70 K HA 0.057 4.377 4.320 0.000 0.000 0.203 70 K C 0.877 177.480 176.600 0.005 0.000 1.052 70 K CA 1.895 58.183 56.287 0.002 0.000 0.948 70 K CB -0.093 32.409 32.500 0.004 0.000 0.728 70 K HN 0.760 nan 8.250 nan 0.000 0.448 71 K N -0.053 120.354 120.400 0.012 0.000 2.507 71 K HA 0.547 4.867 4.320 0.000 0.000 0.251 71 K C -1.719 174.897 176.600 0.026 0.000 0.943 71 K CA -0.583 55.713 56.287 0.015 0.000 0.794 71 K CB 1.520 34.031 32.500 0.018 0.000 1.188 71 K HN 0.182 nan 8.250 nan 0.000 0.428 72 I N 3.091 123.668 120.570 0.012 0.000 2.441 72 I HA 0.342 4.513 4.170 0.000 0.000 0.295 72 I C -0.457 175.668 176.117 0.013 0.000 0.994 72 I CA -0.686 60.620 61.300 0.009 0.000 1.144 72 I CB 2.044 40.011 38.000 -0.055 0.000 1.314 72 I HN 0.625 nan 8.210 nan 0.000 0.445 73 E N 4.397 124.634 120.200 0.063 0.000 2.343 73 E HA 0.596 4.946 4.350 0.000 0.000 0.270 73 E C -1.416 175.235 176.600 0.084 0.000 0.895 73 E CA -0.833 55.611 56.400 0.072 0.000 0.767 73 E CB 3.249 33.003 29.700 0.091 0.000 1.248 73 E HN 0.389 nan 8.360 nan 0.000 0.440 74 V N -1.073 118.835 119.914 -0.009 0.000 2.680 74 V HA 0.622 4.742 4.120 0.000 0.000 0.309 74 V C -0.563 175.541 176.094 0.016 0.000 1.052 74 V CA -0.706 61.517 62.300 -0.127 0.000 0.908 74 V CB 1.780 33.215 31.823 -0.647 0.000 1.001 74 V HN 0.789 nan 8.190 nan 0.000 0.431 75 E N 3.101 123.368 120.200 0.112 0.000 2.325 75 E HA 0.474 4.824 4.350 0.000 0.000 0.248 75 E C -1.506 175.217 176.600 0.205 0.000 0.912 75 E CA -0.618 55.942 56.400 0.266 0.000 0.782 75 E CB 1.094 31.112 29.700 0.531 0.000 1.264 75 E HN 0.672 nan 8.360 nan 0.000 0.417 76 F N 1.985 122.084 119.950 0.248 0.000 2.450 76 F HA 0.143 4.670 4.527 0.000 0.000 0.339 76 F C 1.381 177.300 175.800 0.198 0.000 1.146 76 F CA 0.109 58.213 58.000 0.175 0.000 1.267 76 F CB 0.504 39.583 39.000 0.131 0.000 1.178 76 F HN 0.454 nan 8.300 nan 0.000 0.585 77 D N 0.564 121.160 120.400 0.326 0.000 2.507 77 D HA 0.190 4.830 4.640 0.000 0.000 0.280 77 D C 0.599 177.022 176.300 0.205 0.000 1.219 77 D CA -0.219 53.940 54.000 0.265 0.000 1.085 77 D CB 0.947 41.869 40.800 0.204 0.000 1.134 77 D HN 0.434 nan 8.370 nan 0.000 0.583 78 K N -0.670 119.816 120.400 0.144 0.000 2.393 78 K HA 0.202 4.522 4.320 0.000 0.000 0.193 78 K C 1.081 177.727 176.600 0.078 0.000 1.026 78 K CA -0.088 56.262 56.287 0.105 0.000 1.064 78 K CB 0.658 33.207 32.500 0.082 0.000 0.833 78 K HN 0.298 nan 8.250 nan 0.000 0.521 79 G N 0.781 109.629 108.800 0.079 0.000 3.329 79 G HA2 -0.034 3.926 3.960 0.000 0.000 0.180 79 G HA3 -0.034 3.926 3.960 0.000 0.000 0.180 79 G C -0.760 174.161 174.900 0.035 0.000 1.640 79 G CA -0.336 44.793 45.100 0.050 0.000 1.018 79 G HN 0.120 nan 8.290 nan 0.000 0.581 80 Q N 0.041 119.851 119.800 0.016 0.000 2.289 80 Q HA 0.196 4.536 4.340 0.000 0.000 0.273 80 Q C 1.249 177.274 176.000 0.042 0.000 1.029 80 Q CA 0.033 55.834 55.803 -0.002 0.000 0.896 80 Q CB 0.648 29.361 28.738 -0.041 0.000 1.182 80 Q HN 0.439 nan 8.270 nan 0.000 0.385 81 R N 1.298 121.808 120.500 0.018 0.000 2.223 81 R HA 0.063 4.403 4.340 0.000 0.000 0.198 81 R C 0.224 176.579 176.300 0.091 0.000 0.984 81 R CA 1.030 57.172 56.100 0.070 0.000 1.018 81 R CB 0.540 30.698 30.300 -0.236 0.000 0.945 81 R HN 0.659 nan 8.270 nan 0.000 0.479 82 T N -0.370 114.184 114.554 -0.001 0.000 2.886 82 T HA 0.267 4.618 4.350 0.000 0.000 0.292 82 T C -0.735 173.942 174.700 -0.039 0.000 1.012 82 T CA -1.273 60.813 62.100 -0.024 0.000 0.982 82 T CB 2.192 71.025 68.868 -0.057 0.000 1.018 82 T HN 0.012 nan 8.240 nan 0.000 0.451 83 D N 1.660 122.040 120.400 -0.034 0.000 2.433 83 D HA 0.178 4.818 4.640 0.000 0.000 0.255 83 D C 1.392 177.622 176.300 -0.117 0.000 1.226 83 D CA -0.962 53.001 54.000 -0.063 0.000 1.015 83 D CB 0.751 41.540 40.800 -0.019 0.000 1.091 83 D HN 0.725 nan 8.370 nan 0.000 0.527 84 K N -0.872 119.387 120.400 -0.236 0.000 2.442 84 K HA -0.174 4.146 4.320 0.000 0.000 0.198 84 K C 0.765 177.113 176.600 -0.422 0.000 1.044 84 K CA 1.086 57.157 56.287 -0.360 0.000 0.948 84 K CB -0.537 31.672 32.500 -0.485 0.000 0.762 84 K HN 0.499 nan 8.250 nan 0.000 0.472 85 Y N 0.486 120.762 120.300 -0.040 0.000 2.485 85 Y HA 0.227 4.778 4.550 0.000 0.000 0.260 85 Y C 1.331 177.207 175.900 -0.041 0.000 1.173 85 Y CA -0.022 58.057 58.100 -0.034 0.000 1.252 85 Y CB 1.007 39.448 38.460 -0.031 0.000 1.123 85 Y HN 0.333 nan 8.280 nan 0.000 0.524 86 G N 1.080 109.903 108.800 0.038 0.000 2.143 86 G HA2 -0.288 3.673 3.960 0.000 0.000 0.249 86 G HA3 -0.288 3.673 3.960 0.000 0.000 0.249 86 G C 0.166 175.048 174.900 -0.029 0.000 0.981 86 G CA -0.381 44.718 45.100 -0.002 0.000 0.665 86 G HN 0.329 nan 8.290 nan 0.000 0.528 87 R N 0.241 120.737 120.500 -0.008 0.000 2.410 87 R HA 0.517 4.858 4.340 0.000 0.000 0.288 87 R C 0.946 177.165 176.300 -0.134 0.000 1.051 87 R CA 0.030 56.090 56.100 -0.066 0.000 1.021 87 R CB 1.017 31.325 30.300 0.014 0.000 1.032 87 R HN 0.261 nan 8.270 nan 0.000 0.481 88 G N 2.836 111.414 108.800 -0.370 0.000 2.380 88 G HA2 0.307 4.267 3.960 0.000 0.000 0.262 88 G HA3 0.307 4.267 3.960 0.000 0.000 0.262 88 G C -0.279 174.604 174.900 -0.028 0.000 1.243 88 G CA -0.589 44.275 45.100 -0.394 0.000 0.865 88 G HN 0.356 nan 8.290 nan 0.000 0.513 89 L N 2.087 123.397 121.223 0.144 0.000 2.265 89 L HA 0.679 5.019 4.340 0.000 0.000 0.289 89 L C 0.449 177.376 176.870 0.094 0.000 1.033 89 L CA -0.343 54.576 54.840 0.131 0.000 0.814 89 L CB 1.192 43.298 42.059 0.080 0.000 1.203 89 L HN 0.693 nan 8.230 nan 0.000 0.423 90 A N 2.659 125.509 122.820 0.049 0.000 2.581 90 A HA 0.717 5.037 4.320 0.000 0.000 0.290 90 A C -1.942 175.545 177.584 -0.162 0.000 1.119 90 A CA -0.547 51.407 52.037 -0.137 0.000 0.670 90 A CB 0.980 19.802 19.000 -0.297 0.000 1.280 90 A HN 0.417 nan 8.150 nan 0.000 0.425 91 Y N 0.896 121.252 120.300 0.092 0.000 2.350 91 Y HA 0.472 5.022 4.550 0.001 0.000 0.340 91 Y C -0.299 175.635 175.900 0.055 0.000 1.006 91 Y CA -0.109 57.976 58.100 -0.025 0.000 1.166 91 Y CB 0.746 39.245 38.460 0.066 0.000 1.168 91 Y HN 0.559 nan 8.280 nan 0.000 0.502 92 W N 3.349 124.561 121.300 -0.146 0.000 2.449 92 W HA 0.470 5.130 4.660 0.000 0.000 0.331 92 W C -1.215 175.123 176.519 -0.301 0.000 1.119 92 W CA -1.979 55.267 57.345 -0.165 0.000 1.240 92 W CB -0.177 29.193 29.460 -0.150 0.000 1.251 92 W HN 0.457 nan 8.180 nan 0.000 0.576 93 Y N 0.688 121.101 120.300 0.188 0.000 2.350 93 Y HA 0.569 5.119 4.550 0.001 0.000 0.338 93 Y C 0.123 176.069 175.900 0.077 0.000 0.961 93 Y CA -1.276 56.886 58.100 0.103 0.000 1.100 93 Y CB 1.845 40.342 38.460 0.062 0.000 1.179 93 Y HN 0.486 nan 8.280 nan 0.000 0.454 94 A N 2.755 125.684 122.820 0.182 0.000 2.316 94 A HA 0.502 4.823 4.320 0.000 0.000 0.324 94 A C -0.428 177.213 177.584 0.096 0.000 1.375 94 A CA -0.642 51.461 52.037 0.110 0.000 0.882 94 A CB -0.097 18.946 19.000 0.072 0.000 1.152 94 A HN 0.902 nan 8.150 nan 0.000 0.512 95 D N 1.955 122.406 120.400 0.084 0.000 2.723 95 D HA -0.209 4.431 4.640 0.000 0.000 0.236 95 D C 1.192 177.538 176.300 0.076 0.000 1.138 95 D CA 2.500 56.537 54.000 0.060 0.000 0.676 95 D CB -1.273 39.549 40.800 0.036 0.000 1.069 95 D HN 1.839 nan 8.370 nan 0.000 0.430 96 G N -1.444 107.428 108.800 0.119 0.000 2.199 96 G HA2 -0.145 3.816 3.960 0.000 0.000 0.254 96 G HA3 -0.145 3.816 3.960 0.000 0.000 0.254 96 G C 0.412 175.449 174.900 0.229 0.000 0.982 96 G CA 0.573 45.750 45.100 0.129 0.000 0.632 96 G HN 1.288 nan 8.290 nan 0.000 0.529 97 A N 0.672 123.607 122.820 0.192 0.000 2.276 97 A HA 0.784 5.105 4.320 0.000 0.000 0.316 97 A C 0.378 178.002 177.584 0.066 0.000 1.229 97 A CA -0.032 52.083 52.037 0.130 0.000 0.851 97 A CB 0.663 19.705 19.000 0.070 0.000 1.165 97 A HN 0.787 nan 8.150 nan 0.000 0.513 98 M N 4.349 123.900 119.600 -0.080 0.000 2.227 98 M HA 0.092 4.572 4.480 0.000 0.000 0.349 98 M C 0.474 176.656 176.300 -0.198 0.000 1.443 98 M CA -0.046 55.006 55.300 -0.413 0.000 1.110 98 M CB 0.658 32.923 32.600 -0.558 0.000 1.773 98 M HN 0.564 nan 8.290 nan 0.000 0.463 99 V N 4.972 124.781 119.914 -0.176 0.000 2.343 99 V HA -0.298 3.823 4.120 0.000 0.000 0.247 99 V C 1.616 177.619 176.094 -0.153 0.000 1.051 99 V CA 2.252 64.505 62.300 -0.077 0.000 1.036 99 V CB -1.055 30.748 31.823 -0.033 0.000 0.654 99 V HN 0.840 nan 8.190 nan 0.000 0.451 100 N N 0.440 118.980 118.700 -0.267 0.000 2.069 100 N HA -0.220 4.520 4.740 0.000 0.000 0.191 100 N C 1.880 177.318 175.510 -0.120 0.000 1.031 100 N CA 1.765 54.687 53.050 -0.213 0.000 0.852 100 N CB -0.322 38.094 38.487 -0.119 0.000 1.018 100 N HN 0.643 nan 8.380 nan 0.000 0.423 101 E N 0.318 120.446 120.200 -0.119 0.000 2.047 101 E HA -0.089 4.261 4.350 0.000 0.000 0.191 101 E C 1.906 178.474 176.600 -0.054 0.000 0.987 101 E CA 0.940 57.289 56.400 -0.086 0.000 0.799 101 E CB -0.098 29.535 29.700 -0.111 0.000 0.752 101 E HN 0.373 nan 8.360 nan 0.000 0.449 102 A N 1.396 124.210 122.820 -0.011 0.000 1.883 102 A HA -0.186 4.134 4.320 0.000 0.000 0.217 102 A C 2.244 179.779 177.584 -0.082 0.000 1.186 102 A CA 1.195 53.277 52.037 0.075 0.000 0.624 102 A CB -0.792 18.369 19.000 0.269 0.000 0.822 102 A HN 0.340 nan 8.150 nan 0.000 0.444 103 L N -0.550 120.602 121.223 -0.119 0.000 2.012 103 L HA -0.188 4.153 4.340 0.000 0.000 0.210 103 L C 2.582 179.293 176.870 -0.264 0.000 1.073 103 L CA 1.396 56.032 54.840 -0.339 0.000 0.748 103 L CB -0.410 41.547 42.059 -0.170 0.000 0.891 103 L HN 0.288 nan 8.230 nan 0.000 0.431 104 V N -0.458 119.376 119.914 -0.133 0.000 2.358 104 V HA -0.254 3.866 4.120 0.000 0.000 0.246 104 V C 2.560 178.628 176.094 -0.043 0.000 1.047 104 V CA 1.658 63.925 62.300 -0.056 0.000 1.035 104 V CB -0.599 31.213 31.823 -0.017 0.000 0.658 104 V HN 0.412 nan 8.190 nan 0.000 0.452 105 R N 0.437 120.893 120.500 -0.072 0.000 2.152 105 R HA -0.114 4.226 4.340 0.000 0.000 0.232 105 R C 2.011 178.267 176.300 -0.073 0.000 1.117 105 R CA 1.369 57.435 56.100 -0.055 0.000 0.981 105 R CB -0.358 29.919 30.300 -0.038 0.000 0.870 105 R HN 0.418 nan 8.270 nan 0.000 0.451 106 Q N -0.691 119.008 119.800 -0.167 0.000 2.403 106 Q HA 0.213 4.553 4.340 0.000 0.000 0.203 106 Q C 0.570 176.471 176.000 -0.164 0.000 0.932 106 Q CA 0.778 56.459 55.803 -0.203 0.000 0.945 106 Q CB 0.602 29.071 28.738 -0.449 0.000 1.045 106 Q HN 0.557 nan 8.270 nan 0.000 0.511 107 G N 1.271 110.021 108.800 -0.084 0.000 2.176 107 G HA2 -0.256 3.705 3.960 0.000 0.000 0.252 107 G HA3 -0.256 3.705 3.960 0.000 0.000 0.252 107 G C 0.490 175.229 174.900 -0.268 0.000 1.024 107 G CA 0.409 45.484 45.100 -0.041 0.000 0.755 107 G HN 0.415 nan 8.290 nan 0.000 0.507 108 L N -0.672 120.395 121.223 -0.261 0.000 2.728 108 L HA 0.637 4.977 4.340 0.000 0.000 0.238 108 L C 1.109 177.870 176.870 -0.182 0.000 1.143 108 L CA 0.634 55.324 54.840 -0.250 0.000 0.937 108 L CB 0.203 42.089 42.059 -0.289 0.000 1.225 108 L HN 0.642 nan 8.230 nan 0.000 0.507 109 A N -0.092 122.631 122.820 -0.162 0.000 2.605 109 A HA 0.822 5.143 4.320 0.000 0.000 0.294 109 A C -1.448 176.106 177.584 -0.051 0.000 1.062 109 A CA -0.225 51.750 52.037 -0.103 0.000 0.682 109 A CB 1.198 20.148 19.000 -0.083 0.000 1.278 109 A HN -0.016 nan 8.150 nan 0.000 0.410 110 A N 0.500 123.303 122.820 -0.029 0.000 2.355 110 A HA 0.711 5.031 4.320 0.000 0.000 0.324 110 A C -0.290 177.327 177.584 0.056 0.000 1.117 110 A CA -0.531 51.539 52.037 0.056 0.000 0.785 110 A CB 1.010 20.014 19.000 0.006 0.000 1.254 110 A HN 1.567 nan 8.150 nan 0.000 0.453 111 V N 1.343 121.306 119.914 0.082 0.000 2.540 111 V HA 0.433 4.554 4.120 0.000 0.000 0.297 111 V C 0.738 176.840 176.094 0.013 0.000 1.024 111 V CA 1.336 63.665 62.300 0.049 0.000 1.105 111 V CB -0.004 31.846 31.823 0.043 0.000 0.938 111 V HN 1.372 nan 8.190 nan 0.000 0.482 112 A N 3.898 126.725 122.820 0.011 0.000 2.581 112 A HA 0.722 5.042 4.320 0.000 0.000 0.290 112 A C -0.686 176.897 177.584 -0.003 0.000 1.119 112 A CA -0.747 51.236 52.037 -0.091 0.000 0.670 112 A CB 0.525 19.427 19.000 -0.164 0.000 1.280 112 A HN 0.914 nan 8.150 nan 0.000 0.425 113 Y N -1.725 118.523 120.300 -0.085 0.000 3.168 113 Y HA -0.180 4.370 4.550 0.000 0.000 0.207 113 Y C 0.221 176.024 175.900 -0.162 0.000 1.280 113 Y CA 0.635 58.664 58.100 -0.118 0.000 1.235 113 Y CB -1.859 36.638 38.460 0.062 0.000 1.370 113 Y HN 0.451 nan 8.280 nan 0.000 0.537 114 V N 1.272 121.078 119.914 -0.180 0.000 2.353 114 V HA 0.258 4.378 4.120 0.000 0.000 0.264 114 V C 0.152 176.120 176.094 -0.210 0.000 1.049 114 V CA -0.368 61.875 62.300 -0.096 0.000 0.896 114 V CB -0.037 31.750 31.823 -0.061 0.000 1.025 114 V HN 0.232 nan 8.190 nan 0.000 0.475 115 Y N 3.108 123.456 120.300 0.080 0.000 2.587 115 Y HA 0.437 4.988 4.550 0.000 0.000 0.337 115 Y C 1.223 177.156 175.900 0.054 0.000 1.065 115 Y CA -1.233 56.906 58.100 0.064 0.000 1.126 115 Y CB 1.536 40.037 38.460 0.068 0.000 1.279 115 Y HN 0.677 nan 8.280 nan 0.000 0.489 116 K N 0.271 120.827 120.400 0.259 0.000 2.595 116 K HA -0.279 4.041 4.320 0.000 0.000 0.103 116 K C 0.849 177.516 176.600 0.111 0.000 0.684 116 K CA 1.786 58.160 56.287 0.146 0.000 0.836 116 K CB -1.430 31.140 32.500 0.116 0.000 0.267 116 K HN 0.854 nan 8.250 nan 0.000 1.064 117 G N 0.454 109.310 108.800 0.093 0.000 4.178 117 G HA2 0.210 4.170 3.960 0.000 0.000 0.287 117 G HA3 0.210 4.170 3.960 0.000 0.000 0.287 117 G C -0.504 174.452 174.900 0.093 0.000 1.293 117 G CA -0.311 44.836 45.100 0.079 0.000 1.393 117 G HN 0.466 nan 8.290 nan 0.000 0.623 118 N N 0.563 119.336 118.700 0.121 0.000 2.475 118 N HA 0.068 4.809 4.740 0.000 0.000 0.272 118 N C 0.278 175.886 175.510 0.163 0.000 1.482 118 N CA -0.404 52.727 53.050 0.135 0.000 0.863 118 N CB 0.118 38.685 38.487 0.133 0.000 1.400 118 N HN 0.588 nan 8.380 nan 0.000 0.489 119 N N -2.477 116.313 118.700 0.150 0.000 2.536 119 N HA 0.121 4.862 4.740 0.000 0.000 0.286 119 N C 0.181 175.755 175.510 0.107 0.000 1.577 119 N CA -0.357 52.788 53.050 0.157 0.000 0.883 119 N CB 0.421 38.976 38.487 0.114 0.000 1.390 119 N HN -0.247 nan 8.380 nan 0.000 0.491 120 T N -0.140 114.454 114.554 0.066 0.000 2.699 120 T HA -0.178 4.172 4.350 0.000 0.000 0.268 120 T C 0.701 175.270 174.700 -0.218 0.000 1.036 120 T CA 1.283 63.302 62.100 -0.136 0.000 1.147 120 T CB -0.306 68.378 68.868 -0.306 0.000 0.862 120 T HN 0.507 nan 8.240 nan 0.000 0.446 121 H N 0.548 119.602 119.070 -0.027 0.000 2.537 121 H HA 0.302 4.858 4.556 0.000 0.000 0.295 121 H C 1.808 177.130 175.328 -0.011 0.000 1.054 121 H CA -0.137 55.838 56.048 -0.121 0.000 1.156 121 H CB -0.115 29.403 29.762 -0.407 0.000 1.468 121 H HN 0.580 nan 8.280 nan 0.000 0.551 122 E N 1.126 121.397 120.200 0.119 0.000 2.023 122 E HA -0.252 4.098 4.350 0.000 0.000 0.196 122 E C 1.429 178.061 176.600 0.052 0.000 1.003 122 E CA 1.264 57.716 56.400 0.088 0.000 0.809 122 E CB 0.419 30.157 29.700 0.064 0.000 0.755 122 E HN 0.194 nan 8.360 nan 0.000 0.449 123 Q N 0.325 120.148 119.800 0.038 0.000 2.096 123 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 123 Q C 2.114 178.120 176.000 0.009 0.000 0.982 123 Q CA 1.307 57.120 55.803 0.017 0.000 0.850 123 Q CB -0.393 28.352 28.738 0.013 0.000 0.901 123 Q HN 0.336 nan 8.270 nan 0.000 0.422 124 L N -0.416 120.820 121.223 0.020 0.000 2.012 124 L HA -0.153 4.188 4.340 0.000 0.000 0.210 124 L C 1.768 178.627 176.870 -0.019 0.000 1.073 124 L CA 1.714 56.549 54.840 -0.009 0.000 0.748 124 L CB -0.451 41.589 42.059 -0.032 0.000 0.891 124 L HN 0.272 nan 8.230 nan 0.000 0.431 125 L N -1.133 120.092 121.223 0.004 0.000 2.109 125 L HA -0.141 4.199 4.340 0.000 0.000 0.207 125 L C 2.715 179.582 176.870 -0.005 0.000 1.086 125 L CA 1.039 55.880 54.840 0.003 0.000 0.760 125 L CB -0.594 41.488 42.059 0.038 0.000 0.910 125 L HN 0.252 nan 8.230 nan 0.000 0.437 126 R N 0.089 120.587 120.500 -0.005 0.000 2.148 126 R HA -0.086 4.254 4.340 0.000 0.000 0.227 126 R C 2.400 178.669 176.300 -0.051 0.000 1.103 126 R CA 1.133 57.218 56.100 -0.025 0.000 0.983 126 R CB -0.288 29.998 30.300 -0.022 0.000 0.874 126 R HN 0.334 nan 8.270 nan 0.000 0.451 127 A N 1.188 123.982 122.820 -0.043 0.000 1.898 127 A HA -0.053 4.268 4.320 0.000 0.000 0.216 127 A C 2.344 179.890 177.584 -0.065 0.000 1.181 127 A CA 1.497 53.502 52.037 -0.054 0.000 0.620 127 A CB -0.473 18.503 19.000 -0.040 0.000 0.819 127 A HN 0.358 nan 8.150 nan 0.000 0.442 128 A N -0.324 122.465 122.820 -0.052 0.000 1.930 128 A HA -0.161 4.160 4.320 0.000 0.000 0.217 128 A C 2.005 179.551 177.584 -0.064 0.000 1.175 128 A CA 1.795 53.801 52.037 -0.052 0.000 0.627 128 A CB -0.475 18.501 19.000 -0.040 0.000 0.815 128 A HN 0.678 nan 8.150 nan 0.000 0.443 129 E N -0.135 120.026 120.200 -0.064 0.000 2.106 129 E HA -0.059 4.291 4.350 0.000 0.000 0.192 129 E C 2.082 178.515 176.600 -0.279 0.000 0.984 129 E CA 0.910 57.254 56.400 -0.093 0.000 0.806 129 E CB -0.251 29.430 29.700 -0.032 0.000 0.750 129 E HN 0.523 nan 8.360 nan 0.000 0.458 130 A N 0.677 123.360 122.820 -0.227 0.000 1.902 130 A HA -0.244 4.076 4.320 0.000 0.000 0.217 130 A C 2.142 179.582 177.584 -0.240 0.000 1.181 130 A CA 1.748 53.630 52.037 -0.259 0.000 0.623 130 A CB -0.572 18.327 19.000 -0.169 0.000 0.818 130 A HN 0.289 nan 8.150 nan 0.000 0.443 131 Q N -0.276 119.424 119.800 -0.167 0.000 2.083 131 Q HA 0.063 4.404 4.340 0.000 0.000 0.198 131 Q C 2.046 177.965 176.000 -0.135 0.000 0.969 131 Q CA 1.939 57.666 55.803 -0.127 0.000 0.838 131 Q CB -0.603 28.086 28.738 -0.081 0.000 0.900 131 Q HN 0.540 nan 8.270 nan 0.000 0.436 132 A N 0.477 123.211 122.820 -0.144 0.000 1.933 132 A HA -0.188 4.132 4.320 0.000 0.000 0.218 132 A C 2.056 179.532 177.584 -0.181 0.000 1.175 132 A CA 1.726 53.714 52.037 -0.081 0.000 0.628 132 A CB -0.541 18.485 19.000 0.043 0.000 0.814 132 A HN 0.381 nan 8.150 nan 0.000 0.444 133 K N -0.091 119.977 120.400 -0.554 0.000 2.103 133 K HA -0.131 4.190 4.320 0.000 0.000 0.204 133 K C 2.163 178.588 176.600 -0.291 0.000 1.052 133 K CA 1.527 57.383 56.287 -0.718 0.000 0.945 133 K CB -0.168 31.644 32.500 -1.147 0.000 0.722 133 K HN 0.437 nan 8.250 nan 0.000 0.443 134 K N 1.025 121.284 120.400 -0.235 0.000 2.057 134 K HA -0.168 4.152 4.320 0.000 0.000 0.207 134 K C 1.156 177.707 176.600 -0.081 0.000 1.049 134 K CA 1.803 58.008 56.287 -0.137 0.000 0.931 134 K CB 0.069 32.498 32.500 -0.118 0.000 0.714 134 K HN 0.228 nan 8.250 nan 0.000 0.440 135 E N 0.523 120.682 120.200 -0.069 0.000 2.502 135 E HA -0.015 4.335 4.350 0.000 0.000 0.194 135 E C -0.501 176.098 176.600 -0.001 0.000 1.062 135 E CA 0.042 56.424 56.400 -0.029 0.000 0.867 135 E CB 0.208 29.894 29.700 -0.024 0.000 0.888 135 E HN 0.193 nan 8.360 nan 0.000 0.510 136 K N 0.863 121.269 120.400 0.010 0.000 3.077 136 K HA -0.196 4.124 4.320 0.000 0.000 0.264 136 K C -0.622 176.024 176.600 0.077 0.000 1.008 136 K CA 0.248 56.578 56.287 0.072 0.000 0.740 136 K CB -1.627 30.902 32.500 0.049 0.000 1.273 136 K HN 0.260 nan 8.250 nan 0.000 0.477 137 L N 1.186 122.463 121.223 0.089 0.000 2.331 137 L HA 0.086 4.427 4.340 0.000 0.000 0.278 137 L C 1.424 178.240 176.870 -0.089 0.000 1.106 137 L CA -0.021 54.832 54.840 0.021 0.000 0.824 137 L CB 0.585 42.654 42.059 0.017 0.000 1.142 137 L HN 0.394 nan 8.230 nan 0.000 0.443 138 N N 1.748 120.302 118.700 -0.243 0.000 1.866 138 N HA -0.391 4.349 4.740 0.000 0.000 0.151 138 N C 1.268 176.104 175.510 -1.124 0.000 0.464 138 N CA 2.358 54.951 53.050 -0.763 0.000 1.302 138 N CB -0.759 37.275 38.487 -0.755 0.000 1.343 138 N HN 0.810 nan 8.380 nan 0.000 0.418 139 I N -2.977 116.899 120.570 -1.157 0.000 2.657 139 I HA -0.088 4.082 4.170 0.000 0.000 0.261 139 I C 1.051 176.777 176.117 -0.651 0.000 1.212 139 I CA 1.483 62.253 61.300 -0.884 0.000 1.453 139 I CB -0.463 37.010 38.000 -0.879 0.000 1.092 139 I HN 0.408 nan 8.210 nan 0.000 0.452 140 W N 1.520 122.687 121.300 -0.221 0.000 3.353 140 W HA 0.190 4.850 4.660 0.000 0.000 0.304 140 W C 2.436 178.904 176.519 -0.085 0.000 1.273 140 W CA 0.211 57.483 57.345 -0.123 0.000 1.773 140 W CB 0.060 29.451 29.460 -0.115 0.000 1.095 140 W HN 0.241 nan 8.180 nan 0.000 0.676 141 S N -1.227 114.507 115.700 0.057 0.000 2.524 141 S HA 0.030 4.500 4.470 0.000 0.000 0.216 141 S C 0.758 175.406 174.600 0.080 0.000 0.987 141 S CA 0.026 58.268 58.200 0.070 0.000 0.909 141 S CB -0.048 63.187 63.200 0.058 0.000 0.781 141 S HN -0.033 nan 8.310 nan 0.000 0.521 142 E N 0.000 120.245 120.200 0.075 0.000 2.725 142 E HA 0.000 4.350 4.350 0.000 0.000 0.291 142 E CA 0.000 56.442 56.400 0.070 0.000 0.976 142 E CB 0.000 29.734 29.700 0.057 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440