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 3cpw_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 1.115 121.277 120.200 -0.062 0.000 2.354 2 E HA 0.474 4.824 4.350 0.000 0.000 0.269 2 E C -0.335 176.234 176.600 -0.051 0.000 1.036 2 E CA -0.216 56.147 56.400 -0.063 0.000 0.876 2 E CB 1.357 31.001 29.700 -0.094 0.000 1.009 2 E HN 0.574 nan 8.360 nan 0.000 0.416 3 A N 4.316 127.117 122.820 -0.031 0.000 2.566 3 A HA -0.083 4.237 4.320 0.000 0.000 0.245 3 A C 1.112 178.681 177.584 -0.025 0.000 1.056 3 A CA 0.175 52.201 52.037 -0.018 0.000 0.757 3 A CB 0.148 19.142 19.000 -0.010 0.000 0.979 3 A HN 0.853 nan 8.150 nan 0.000 0.508 4 L N 2.639 123.854 121.223 -0.012 0.000 2.046 4 L HA -0.011 4.329 4.340 0.000 0.000 0.208 4 L C 1.939 178.809 176.870 0.001 0.000 1.077 4 L CA 1.784 56.620 54.840 -0.007 0.000 0.747 4 L CB -0.277 41.792 42.059 0.017 0.000 0.896 4 L HN 1.244 nan 8.230 nan 0.000 0.432 5 G N -0.872 107.932 108.800 0.006 0.000 2.134 5 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 5 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 5 G C 0.009 174.919 174.900 0.017 0.000 0.993 5 G CA 0.069 45.174 45.100 0.008 0.000 0.669 5 G HN 0.778 nan 8.290 nan 0.000 0.519 6 A N -0.781 122.052 122.820 0.022 0.000 2.605 6 A HA 0.652 4.972 4.320 0.000 0.000 0.294 6 A C -1.366 176.237 177.584 0.031 0.000 1.062 6 A CA -0.400 51.654 52.037 0.029 0.000 0.682 6 A CB 1.218 20.242 19.000 0.040 0.000 1.278 6 A HN 0.123 nan 8.150 nan 0.000 0.410 7 D N 1.046 121.464 120.400 0.030 0.000 2.249 7 D HA 0.501 5.141 4.640 0.000 0.000 0.246 7 D C -0.671 175.651 176.300 0.038 0.000 1.114 7 D CA 0.292 54.311 54.000 0.031 0.000 0.854 7 D CB 1.835 42.650 40.800 0.025 0.000 1.132 7 D HN 0.256 nan 8.370 nan 0.000 0.461 8 V N 2.233 122.170 119.914 0.040 0.000 2.555 8 V HA 0.322 4.442 4.120 0.000 0.000 0.302 8 V C 0.429 176.545 176.094 0.037 0.000 1.038 8 V CA -0.667 61.659 62.300 0.043 0.000 0.887 8 V CB 2.070 33.921 31.823 0.047 0.000 0.991 8 V HN 0.461 nan 8.190 nan 0.000 0.434 9 T N 3.924 118.499 114.554 0.035 0.000 2.853 9 T HA 0.296 4.646 4.350 0.000 0.000 0.317 9 T C -0.113 174.600 174.700 0.022 0.000 1.059 9 T CA -0.347 61.770 62.100 0.027 0.000 0.954 9 T CB 0.568 69.452 68.868 0.026 0.000 0.994 9 T HN 0.691 nan 8.240 nan 0.000 0.479 10 Q N 1.561 121.367 119.800 0.011 0.000 2.262 10 Q HA 0.273 4.613 4.340 0.000 0.000 0.298 10 Q C 1.338 177.335 176.000 -0.004 0.000 1.083 10 Q CA 0.385 56.183 55.803 -0.008 0.000 0.962 10 Q CB 0.265 28.979 28.738 -0.040 0.000 1.104 10 Q HN 0.823 nan 8.270 nan 0.000 0.376 11 G N 2.813 111.612 108.800 -0.002 0.000 3.277 11 G HA2 0.324 4.284 3.960 0.000 0.000 0.243 11 G HA3 0.324 4.284 3.960 0.000 0.000 0.243 11 G C -0.221 174.676 174.900 -0.005 0.000 1.107 11 G CA -0.129 44.974 45.100 0.004 0.000 0.771 11 G HN 0.404 nan 8.290 nan 0.000 0.544 12 L N -0.041 121.170 121.223 -0.020 0.000 2.354 12 L HA 0.637 4.977 4.340 0.000 0.000 0.264 12 L C -0.579 176.270 176.870 -0.035 0.000 1.008 12 L CA -0.947 53.878 54.840 -0.025 0.000 0.819 12 L CB 2.460 44.498 42.059 -0.036 0.000 1.339 12 L HN -0.004 nan 8.230 nan 0.000 0.420 13 E N 0.446 120.634 120.200 -0.020 0.000 2.378 13 E HA 0.316 4.666 4.350 0.000 0.000 0.265 13 E C -1.281 175.300 176.600 -0.031 0.000 0.932 13 E CA -1.155 55.237 56.400 -0.013 0.000 0.795 13 E CB 2.616 32.349 29.700 0.054 0.000 1.296 13 E HN 0.341 nan 8.360 nan 0.000 0.438 14 K N 0.222 120.600 120.400 -0.036 0.000 2.447 14 K HA 0.103 4.423 4.320 0.000 0.000 0.281 14 K C 0.570 177.138 176.600 -0.053 0.000 1.031 14 K CA 1.287 57.547 56.287 -0.044 0.000 1.019 14 K CB -0.101 32.374 32.500 -0.041 0.000 0.918 14 K HN 0.750 nan 8.250 nan 0.000 0.476 15 G N 2.210 110.984 108.800 -0.044 0.000 2.213 15 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 15 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 15 G C -0.057 174.824 174.900 -0.031 0.000 0.992 15 G CA 0.067 45.141 45.100 -0.043 0.000 0.632 15 G HN 0.630 nan 8.290 nan 0.000 0.511 16 S N 0.569 116.253 115.700 -0.026 0.000 2.572 16 S HA 0.552 5.022 4.470 0.000 0.000 0.279 16 S C 0.492 175.079 174.600 -0.022 0.000 1.341 16 S CA 0.020 58.208 58.200 -0.020 0.000 1.043 16 S CB 0.839 64.028 63.200 -0.019 0.000 0.887 16 S HN 0.416 nan 8.310 nan 0.000 0.516 17 L N 4.510 125.722 121.223 -0.018 0.000 2.282 17 L HA 0.636 4.976 4.340 0.000 0.000 0.288 17 L C -0.042 176.816 176.870 -0.020 0.000 1.033 17 L CA -0.431 54.398 54.840 -0.019 0.000 0.807 17 L CB 0.609 42.659 42.059 -0.015 0.000 1.209 17 L HN 0.611 nan 8.230 nan 0.000 0.423 18 I N -1.261 119.294 120.570 -0.026 0.000 3.074 18 I HA 0.524 4.694 4.170 0.000 0.000 0.310 18 I C -0.198 175.899 176.117 -0.032 0.000 1.153 18 I CA -0.710 60.572 61.300 -0.030 0.000 0.993 18 I CB 2.258 40.234 38.000 -0.039 0.000 1.237 18 I HN 0.254 nan 8.210 nan 0.000 0.443 19 T N 2.104 116.638 114.554 -0.033 0.000 2.919 19 T HA 0.082 4.432 4.350 0.000 0.000 0.302 19 T C -0.297 174.377 174.700 -0.043 0.000 1.031 19 T CA -0.020 62.061 62.100 -0.033 0.000 1.127 19 T CB 0.537 69.388 68.868 -0.029 0.000 0.952 19 T HN 0.661 nan 8.240 nan 0.000 0.540 20 C N 4.477 123.754 119.300 -0.038 0.000 2.146 20 C HA 0.628 5.088 4.460 0.000 0.000 0.338 20 C C 1.293 176.258 174.990 -0.041 0.000 1.074 20 C CA -1.058 57.934 59.018 -0.044 0.000 1.527 20 C CB -2.102 25.615 27.740 -0.039 0.000 1.915 20 C HN 0.959 nan 8.230 nan 0.000 0.453 21 A N 4.897 127.688 122.820 -0.050 0.000 2.863 21 A HA 0.360 4.680 4.320 0.000 0.000 0.246 21 A C 0.329 177.891 177.584 -0.038 0.000 1.772 21 A CA 0.465 52.476 52.037 -0.043 0.000 1.456 21 A CB -0.740 18.227 19.000 -0.054 0.000 0.930 21 A HN 0.997 nan 8.150 nan 0.000 0.630 22 D N -1.821 118.560 120.400 -0.033 0.000 2.825 22 D HA 0.201 4.841 4.640 0.000 0.000 0.327 22 D C -0.264 176.023 176.300 -0.022 0.000 1.277 22 D CA -0.423 53.560 54.000 -0.029 0.000 0.950 22 D CB 0.122 40.901 40.800 -0.035 0.000 1.438 22 D HN -0.001 nan 8.370 nan 0.000 0.526 23 N N -1.110 117.578 118.700 -0.020 0.000 2.467 23 N HA 0.058 4.798 4.740 0.000 0.000 0.278 23 N C 0.472 175.972 175.510 -0.017 0.000 1.306 23 N CA -0.045 52.996 53.050 -0.016 0.000 0.905 23 N CB 0.033 38.513 38.487 -0.012 0.000 1.236 23 N HN 0.499 nan 8.380 nan 0.000 0.509 24 T N -4.363 110.178 114.554 -0.021 0.000 3.055 24 T HA 0.245 4.595 4.350 0.000 0.000 0.265 24 T C 1.467 176.156 174.700 -0.018 0.000 1.111 24 T CA 1.008 63.095 62.100 -0.021 0.000 1.118 24 T CB -0.116 68.736 68.868 -0.026 0.000 0.909 24 T HN 0.414 nan 8.240 nan 0.000 0.501 25 G N 0.889 109.679 108.800 -0.017 0.000 2.231 25 G HA2 0.053 4.013 3.960 0.000 0.000 0.206 25 G HA3 0.053 4.013 3.960 0.000 0.000 0.206 25 G C 0.226 175.117 174.900 -0.016 0.000 0.996 25 G CA -0.243 44.848 45.100 -0.015 0.000 0.645 25 G HN 1.108 nan 8.290 nan 0.000 0.498 26 A N 0.354 123.162 122.820 -0.020 0.000 2.320 26 A HA 0.803 5.123 4.320 0.000 0.000 0.287 26 A C 1.127 178.698 177.584 -0.021 0.000 1.181 26 A CA 0.379 52.404 52.037 -0.021 0.000 0.831 26 A CB 0.489 19.474 19.000 -0.025 0.000 1.102 26 A HN 0.376 nan 8.150 nan 0.000 0.513 27 R N 0.943 121.431 120.500 -0.019 0.000 2.103 27 R HA 0.118 4.458 4.340 0.000 0.000 0.212 27 R C 0.444 176.732 176.300 -0.020 0.000 1.107 27 R CA 0.768 56.857 56.100 -0.018 0.000 1.025 27 R CB 0.275 30.567 30.300 -0.014 0.000 0.929 27 R HN 0.853 nan 8.270 nan 0.000 0.456 28 E N 0.989 121.177 120.200 -0.020 0.000 2.222 28 E HA 0.365 4.715 4.350 0.000 0.000 0.267 28 E C -1.323 175.263 176.600 -0.024 0.000 0.884 28 E CA -0.411 55.976 56.400 -0.021 0.000 0.764 28 E CB 1.357 31.047 29.700 -0.017 0.000 1.169 28 E HN -0.002 nan 8.360 nan 0.000 0.413 29 L N 3.754 124.960 121.223 -0.028 0.000 2.346 29 L HA 0.510 4.850 4.340 0.000 0.000 0.274 29 L C -0.270 176.583 176.870 -0.029 0.000 1.007 29 L CA -0.943 53.879 54.840 -0.030 0.000 0.818 29 L CB 1.859 43.895 42.059 -0.038 0.000 1.284 29 L HN 0.465 nan 8.230 nan 0.000 0.424 30 K N 2.505 122.889 120.400 -0.027 0.000 2.307 30 K HA 0.443 4.763 4.320 0.000 0.000 0.263 30 K C -1.026 175.557 176.600 -0.028 0.000 0.973 30 K CA -0.607 55.665 56.287 -0.026 0.000 0.846 30 K CB 1.705 34.191 32.500 -0.023 0.000 1.100 30 K HN 0.367 nan 8.250 nan 0.000 0.438 31 V N 6.931 126.827 119.914 -0.031 0.000 2.529 31 V HA 0.008 4.128 4.120 0.000 0.000 0.292 31 V C 1.267 177.344 176.094 -0.028 0.000 1.028 31 V CA 0.450 62.731 62.300 -0.032 0.000 1.074 31 V CB 0.629 32.430 31.823 -0.037 0.000 0.958 31 V HN 0.840 nan 8.190 nan 0.000 0.481 32 I N 2.286 122.844 120.570 -0.021 0.000 3.300 32 I HA 0.151 4.321 4.170 0.000 0.000 0.279 32 I C 0.824 176.938 176.117 -0.005 0.000 1.172 32 I CA 0.653 61.944 61.300 -0.014 0.000 1.431 32 I CB 0.658 38.653 38.000 -0.009 0.000 1.240 32 I HN 0.600 nan 8.210 nan 0.000 0.453 33 S N -0.384 115.318 115.700 0.003 0.000 2.570 33 S HA 0.524 4.994 4.470 0.000 0.000 0.270 33 S C -0.876 173.740 174.600 0.026 0.000 1.149 33 S CA -0.481 57.732 58.200 0.022 0.000 0.837 33 S CB 2.995 66.218 63.200 0.039 0.000 1.124 33 S HN -0.177 nan 8.310 nan 0.000 0.465 34 V N 2.572 122.512 119.914 0.043 0.000 2.350 34 V HA 0.324 4.444 4.120 0.000 0.000 0.285 34 V C -0.137 176.038 176.094 0.135 0.000 1.014 34 V CA -0.674 61.659 62.300 0.055 0.000 0.831 34 V CB 0.751 32.543 31.823 -0.050 0.000 1.000 34 V HN 0.971 nan 8.190 nan 0.000 0.433 35 H N 4.001 123.108 119.070 0.061 0.000 3.140 35 H HA 0.293 4.849 4.556 0.000 0.000 0.316 35 H C 1.377 176.771 175.328 0.109 0.000 0.986 35 H CA 1.958 58.052 56.048 0.077 0.000 1.397 35 H CB 0.543 30.344 29.762 0.066 0.000 1.377 35 H HN 1.061 nan 8.280 nan 0.000 0.585 36 G N 3.073 111.621 108.800 -0.419 0.000 2.175 36 G HA2 -0.341 3.619 3.960 0.000 0.000 0.265 36 G HA3 -0.341 3.619 3.960 0.000 0.000 0.265 36 G C -0.102 174.799 174.900 0.001 0.000 0.979 36 G CA 0.600 45.570 45.100 -0.216 0.000 0.663 36 G HN 0.763 nan 8.290 nan 0.000 0.533 37 Y N 1.494 121.755 120.300 -0.065 0.000 2.352 37 Y HA 0.581 5.131 4.550 0.000 0.000 0.326 37 Y C 0.321 176.206 175.900 -0.024 0.000 1.166 37 Y CA -0.572 57.514 58.100 -0.023 0.000 1.182 37 Y CB 1.864 40.326 38.460 0.003 0.000 1.216 37 Y HN 0.663 nan 8.280 nan 0.000 0.474 38 S N 3.737 118.962 115.700 -0.792 0.000 2.720 38 S HA 0.643 5.113 4.470 0.000 0.000 0.278 38 S C -0.309 173.775 174.600 -0.859 0.000 1.172 38 S CA -0.235 57.638 58.200 -0.546 0.000 1.019 38 S CB 0.872 63.908 63.200 -0.272 0.000 1.049 38 S HN 1.065 nan 8.310 nan 0.000 0.483 39 G N 1.552 110.030 108.800 -0.537 0.000 3.229 39 G HA2 0.661 4.621 3.960 0.000 0.000 0.165 39 G HA3 0.661 4.621 3.960 0.000 0.000 0.165 39 G C -0.015 174.819 174.900 -0.109 0.000 1.753 39 G CA 0.133 45.077 45.100 -0.260 0.000 1.054 39 G HN 1.100 nan 8.290 nan 0.000 0.544 40 T N -1.542 113.009 114.554 -0.005 0.000 2.769 40 T HA 0.391 4.741 4.350 0.000 0.000 0.306 40 T C -1.062 173.652 174.700 0.024 0.000 1.400 40 T CA -0.653 61.444 62.100 -0.004 0.000 1.007 40 T CB 1.428 70.294 68.868 -0.004 0.000 1.392 40 T HN 0.486 nan 8.240 nan 0.000 0.500 41 K N 2.110 122.519 120.400 0.015 0.000 2.530 41 K HA -0.055 4.265 4.320 0.000 0.000 0.280 41 K C 0.397 177.019 176.600 0.036 0.000 1.004 41 K CA 0.866 57.168 56.287 0.024 0.000 1.071 41 K CB -0.015 32.493 32.500 0.014 0.000 0.876 41 K HN 0.661 nan 8.250 nan 0.000 0.487 42 N N 0.821 119.554 118.700 0.055 0.000 2.955 42 N HA -0.240 4.500 4.740 0.000 0.000 0.230 42 N C -0.308 175.258 175.510 0.095 0.000 0.891 42 N CA 1.230 54.324 53.050 0.073 0.000 1.002 42 N CB -0.921 37.589 38.487 0.037 0.000 1.063 42 N HN 0.717 nan 8.380 nan 0.000 0.601 43 R N 1.473 122.027 120.500 0.091 0.000 2.298 43 R HA 0.153 4.493 4.340 0.000 0.000 0.310 43 R C -0.379 176.055 176.300 0.224 0.000 1.068 43 R CA -0.154 56.004 56.100 0.096 0.000 0.957 43 R CB 0.294 30.654 30.300 0.100 0.000 1.003 43 R HN 0.266 nan 8.270 nan 0.000 0.454 44 H N 5.440 124.545 119.070 0.058 0.000 2.819 44 H HA 0.111 4.667 4.556 -0.000 0.000 0.303 44 H C -1.746 173.609 175.328 0.045 0.000 1.058 44 H CA -1.972 54.102 56.048 0.042 0.000 1.471 44 H CB 0.653 30.423 29.762 0.013 0.000 1.480 44 H HN 0.468 nan 8.280 nan 0.000 0.517 45 P HA -0.046 nan 4.420 nan 0.000 0.263 45 P C -0.728 176.447 177.300 -0.208 0.000 1.195 45 P CA 0.193 63.315 63.100 0.037 0.000 0.762 45 P CB 0.633 32.404 31.700 0.118 0.000 0.799 46 K N 2.228 122.326 120.400 -0.504 0.000 2.156 46 K HA 0.839 5.159 4.320 0.000 0.000 0.254 46 K C -0.970 175.400 176.600 -0.384 0.000 0.950 46 K CA -1.123 54.963 56.287 -0.335 0.000 0.849 46 K CB 2.065 34.449 32.500 -0.192 0.000 1.100 46 K HN 0.357 nan 8.250 nan 0.000 0.434 47 A N 1.485 124.189 122.820 -0.192 0.000 2.454 47 A HA 0.858 5.178 4.320 0.000 0.000 0.302 47 A C -0.643 176.900 177.584 -0.067 0.000 1.079 47 A CA -0.384 51.575 52.037 -0.130 0.000 0.731 47 A CB 1.947 20.888 19.000 -0.097 0.000 1.299 47 A HN 0.930 nan 8.150 nan 0.000 0.413 48 G N -0.557 108.222 108.800 -0.036 0.000 2.870 48 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 48 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 48 G C -0.907 173.994 174.900 0.003 0.000 1.324 48 G CA -0.916 44.177 45.100 -0.012 0.000 0.808 48 G HN 0.815 nan 8.290 nan 0.000 0.535 49 L N 1.059 122.289 121.223 0.012 0.000 2.640 49 L HA 0.244 4.584 4.340 0.000 0.000 0.280 49 L C 1.678 178.584 176.870 0.059 0.000 1.229 49 L CA 1.972 56.823 54.840 0.019 0.000 0.919 49 L CB 0.364 42.447 42.059 0.041 0.000 1.168 49 L HN 1.453 nan 8.230 nan 0.000 0.496 50 G N 2.304 111.159 108.800 0.091 0.000 2.199 50 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 50 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 50 G C 0.146 175.197 174.900 0.251 0.000 0.982 50 G CA -0.053 45.166 45.100 0.198 0.000 0.632 50 G HN 0.618 nan 8.290 nan 0.000 0.529 51 D N 0.567 121.048 120.400 0.136 0.000 2.304 51 D HA 0.439 5.079 4.640 0.000 0.000 0.247 51 D C 0.417 176.765 176.300 0.081 0.000 1.089 51 D CA 0.072 54.149 54.000 0.129 0.000 0.910 51 D CB 1.332 42.169 40.800 0.061 0.000 1.199 51 D HN 0.375 nan 8.370 nan 0.000 0.426 52 K N 2.290 122.754 120.400 0.107 0.000 2.211 52 K HA 0.468 4.788 4.320 0.000 0.000 0.275 52 K C -0.429 176.188 176.600 0.028 0.000 1.024 52 K CA -0.538 55.734 56.287 -0.024 0.000 0.887 52 K CB 0.519 32.990 32.500 -0.048 0.000 1.084 52 K HN 0.484 nan 8.250 nan 0.000 0.463 53 I N -0.098 120.454 120.570 -0.029 0.000 2.785 53 I HA 0.445 4.615 4.170 0.000 0.000 0.302 53 I C -0.670 175.439 176.117 -0.014 0.000 1.069 53 I CA -0.827 60.472 61.300 -0.002 0.000 1.045 53 I CB 2.359 40.344 38.000 -0.026 0.000 1.236 53 I HN 0.334 nan 8.210 nan 0.000 0.429 54 T N 3.935 118.494 114.554 0.008 0.000 2.889 54 T HA 0.628 4.978 4.350 0.000 0.000 0.291 54 T C -0.114 174.577 174.700 -0.014 0.000 0.995 54 T CA -0.289 61.811 62.100 0.000 0.000 1.092 54 T CB 1.618 70.497 68.868 0.018 0.000 0.954 54 T HN 0.450 nan 8.240 nan 0.000 0.506 55 V N 1.837 121.738 119.914 -0.023 0.000 3.159 55 V HA 0.783 4.903 4.120 0.000 0.000 0.308 55 V C -0.388 175.692 176.094 -0.023 0.000 1.190 55 V CA -1.064 61.220 62.300 -0.027 0.000 1.037 55 V CB 2.513 34.314 31.823 -0.037 0.000 1.060 55 V HN 0.997 nan 8.190 nan 0.000 0.437 56 S N 0.455 116.142 115.700 -0.023 0.000 2.542 56 S HA 0.769 5.239 4.470 0.000 0.000 0.293 56 S C -1.001 173.586 174.600 -0.021 0.000 1.089 56 S CA -0.690 57.498 58.200 -0.020 0.000 0.961 56 S CB 1.831 65.021 63.200 -0.017 0.000 1.062 56 S HN 0.560 nan 8.310 nan 0.000 0.483 57 V N 3.632 123.535 119.914 -0.020 0.000 2.408 57 V HA 0.253 4.373 4.120 0.000 0.000 0.267 57 V C 1.065 177.149 176.094 -0.017 0.000 1.047 57 V CA -0.170 62.118 62.300 -0.020 0.000 0.937 57 V CB 0.353 32.164 31.823 -0.019 0.000 0.999 57 V HN 1.134 nan 8.190 nan 0.000 0.472 58 T N 3.844 118.388 114.554 -0.017 0.000 2.976 58 T HA 0.118 4.468 4.350 0.000 0.000 0.257 58 T C 0.616 175.308 174.700 -0.014 0.000 1.051 58 T CA 0.899 62.989 62.100 -0.015 0.000 1.141 58 T CB 0.090 68.948 68.868 -0.016 0.000 0.881 58 T HN 0.518 nan 8.240 nan 0.000 0.461 59 K N 0.109 120.501 120.400 -0.014 0.000 2.468 59 K HA 0.601 4.921 4.320 0.000 0.000 0.252 59 K C -0.280 176.312 176.600 -0.013 0.000 0.932 59 K CA -0.647 55.633 56.287 -0.013 0.000 0.794 59 K CB 2.597 35.090 32.500 -0.012 0.000 1.241 59 K HN 0.273 nan 8.250 nan 0.000 0.428 60 G N 0.312 109.104 108.800 -0.012 0.000 2.368 60 G HA2 0.009 3.969 3.960 0.000 0.000 0.269 60 G HA3 0.009 3.969 3.960 0.000 0.000 0.269 60 G C -0.932 173.962 174.900 -0.010 0.000 1.291 60 G CA -0.635 44.458 45.100 -0.012 0.000 0.903 60 G HN 0.559 nan 8.290 nan 0.000 0.483 61 T N -0.134 114.413 114.554 -0.011 0.000 2.898 61 T HA 0.498 4.848 4.350 0.000 0.000 0.301 61 T C -1.282 173.412 174.700 -0.009 0.000 1.049 61 T CA -0.348 61.747 62.100 -0.009 0.000 1.095 61 T CB 1.661 70.523 68.868 -0.009 0.000 0.976 61 T HN 0.198 nan 8.240 nan 0.000 0.539 62 P HA -0.142 nan 4.420 nan 0.000 0.216 62 P C 1.601 178.896 177.300 -0.008 0.000 1.154 62 P CA 1.072 64.168 63.100 -0.007 0.000 0.865 62 P CB 0.089 31.785 31.700 -0.006 0.000 0.789 63 E N -1.523 118.673 120.200 -0.008 0.000 2.204 63 E HA -0.092 4.258 4.350 0.000 0.000 0.194 63 E C 1.840 178.434 176.600 -0.010 0.000 0.989 63 E CA 1.032 57.427 56.400 -0.008 0.000 0.824 63 E CB -0.411 29.284 29.700 -0.008 0.000 0.756 63 E HN 0.291 nan 8.360 nan 0.000 0.477 64 M N 0.050 119.644 119.600 -0.011 0.000 2.357 64 M HA 0.038 4.518 4.480 0.000 0.000 0.266 64 M C 1.080 177.372 176.300 -0.013 0.000 1.095 64 M CA 0.361 55.653 55.300 -0.013 0.000 1.156 64 M CB -0.429 32.163 32.600 -0.015 0.000 1.365 64 M HN -0.109 nan 8.290 nan 0.000 0.447 65 R N 0.781 121.274 120.500 -0.012 0.000 2.740 65 R HA -0.096 4.244 4.340 0.000 0.000 0.263 65 R C 0.649 176.943 176.300 -0.011 0.000 0.997 65 R CA 0.627 56.720 56.100 -0.012 0.000 1.108 65 R CB 0.284 30.578 30.300 -0.010 0.000 0.969 65 R HN 0.302 nan 8.270 nan 0.000 0.431 66 R N -0.427 120.066 120.500 -0.012 0.000 3.997 66 R HA -0.277 4.063 4.340 0.000 0.000 0.431 66 R C -0.330 175.964 176.300 -0.011 0.000 1.066 66 R CA 1.449 57.542 56.100 -0.011 0.000 1.382 66 R CB -1.012 29.283 30.300 -0.009 0.000 1.978 66 R HN 0.691 nan 8.270 nan 0.000 0.550 67 Q N 1.022 120.814 119.800 -0.012 0.000 2.352 67 Q HA 0.268 4.608 4.340 0.000 0.000 0.260 67 Q C -0.291 175.701 176.000 -0.014 0.000 0.976 67 Q CA 0.034 55.829 55.803 -0.013 0.000 0.881 67 Q CB 1.439 30.169 28.738 -0.014 0.000 1.235 67 Q HN -0.059 nan 8.270 nan 0.000 0.419 68 V N 5.629 125.536 119.914 -0.012 0.000 2.334 68 V HA 0.302 4.422 4.120 0.000 0.000 0.267 68 V C -0.033 176.052 176.094 -0.015 0.000 1.040 68 V CA -0.085 62.208 62.300 -0.012 0.000 0.866 68 V CB 0.147 31.965 31.823 -0.007 0.000 1.019 68 V HN 0.557 nan 8.190 nan 0.000 0.468 69 L N 3.378 124.589 121.223 -0.021 0.000 2.279 69 L HA 0.673 5.013 4.340 0.000 0.000 0.262 69 L C -0.080 176.769 176.870 -0.034 0.000 1.019 69 L CA -0.846 53.978 54.840 -0.027 0.000 0.823 69 L CB 2.287 44.327 42.059 -0.033 0.000 1.358 69 L HN 0.435 nan 8.230 nan 0.000 0.432 70 E N 0.068 120.242 120.200 -0.045 0.000 2.248 70 E HA 0.742 5.093 4.350 0.000 0.000 0.272 70 E C -1.131 175.413 176.600 -0.093 0.000 1.008 70 E CA -0.383 55.980 56.400 -0.061 0.000 0.856 70 E CB 1.875 31.536 29.700 -0.066 0.000 1.120 70 E HN 0.642 nan 8.360 nan 0.000 0.397 71 A N 2.096 124.845 122.820 -0.119 0.000 2.602 71 A HA 0.609 4.929 4.320 0.000 0.000 0.290 71 A C -1.646 175.802 177.584 -0.226 0.000 1.114 71 A CA -0.618 51.326 52.037 -0.156 0.000 0.683 71 A CB 1.629 20.561 19.000 -0.113 0.000 1.281 71 A HN 0.372 nan 8.150 nan 0.000 0.416 72 V N 0.870 120.615 119.914 -0.282 0.000 2.540 72 V HA 0.431 4.551 4.120 0.000 0.000 0.302 72 V C -0.303 175.664 176.094 -0.211 0.000 1.035 72 V CA -0.596 61.480 62.300 -0.374 0.000 0.873 72 V CB 1.738 33.142 31.823 -0.698 0.000 0.992 72 V HN 0.725 nan 8.190 nan 0.000 0.428 73 V N 5.990 125.822 119.914 -0.137 0.000 2.470 73 V HA 0.145 4.265 4.120 0.000 0.000 0.276 73 V C 0.815 176.850 176.094 -0.098 0.000 1.040 73 V CA 0.200 62.439 62.300 -0.101 0.000 1.008 73 V CB 1.233 33.016 31.823 -0.065 0.000 0.990 73 V HN 0.718 nan 8.190 nan 0.000 0.477 74 V N 4.989 124.817 119.914 -0.143 0.000 3.635 74 V HA 0.294 4.414 4.120 0.000 0.000 0.266 74 V C 0.732 176.609 176.094 -0.362 0.000 1.316 74 V CA 0.602 62.797 62.300 -0.176 0.000 1.060 74 V CB 0.040 31.775 31.823 -0.147 0.000 0.820 74 V HN 0.857 nan 8.190 nan 0.000 0.447 75 R N 0.427 120.686 120.500 -0.401 0.000 2.643 75 R HA 0.632 4.972 4.340 0.000 0.000 0.269 75 R C -1.424 174.674 176.300 -0.337 0.000 1.037 75 R CA -0.522 55.153 56.100 -0.709 0.000 0.894 75 R CB 2.258 32.120 30.300 -0.730 0.000 1.238 75 R HN 0.400 nan 8.270 nan 0.000 0.459 76 Q N 0.954 120.631 119.800 -0.205 0.000 2.435 76 Q HA 0.436 4.776 4.340 0.000 0.000 0.282 76 Q C -0.376 175.720 176.000 0.160 0.000 1.020 76 Q CA -1.079 54.728 55.803 0.007 0.000 0.820 76 Q CB 2.182 30.927 28.738 0.012 0.000 1.436 76 Q HN 0.445 nan 8.270 nan 0.000 0.395 77 R N 0.325 120.889 120.500 0.107 0.000 2.115 77 R HA 0.021 4.361 4.340 0.000 0.000 0.226 77 R C 0.177 176.534 176.300 0.095 0.000 1.100 77 R CA 0.694 56.861 56.100 0.112 0.000 0.980 77 R CB 0.006 30.345 30.300 0.066 0.000 0.875 77 R HN 0.427 nan 8.270 nan 0.000 0.445 78 K N 2.152 122.597 120.400 0.075 0.000 2.368 78 K HA 0.093 4.413 4.320 0.000 0.000 0.282 78 K C -2.452 174.194 176.600 0.076 0.000 1.035 78 K CA -2.031 54.291 56.287 0.058 0.000 0.973 78 K CB 0.664 33.189 32.500 0.041 0.000 0.957 78 K HN -0.215 nan 8.250 nan 0.000 0.474 79 P HA 0.044 nan 4.420 nan 0.000 0.269 79 P C -0.648 176.685 177.300 0.056 0.000 1.217 79 P CA 0.012 63.142 63.100 0.049 0.000 0.783 79 P CB 0.341 32.054 31.700 0.022 0.000 0.898 80 I N -1.719 118.886 120.570 0.059 0.000 2.892 80 I HA 0.687 4.857 4.170 0.000 0.000 0.306 80 I C -0.727 175.412 176.117 0.037 0.000 1.078 80 I CA -1.527 59.808 61.300 0.059 0.000 1.032 80 I CB 2.872 40.927 38.000 0.092 0.000 1.229 80 I HN 0.123 nan 8.210 nan 0.000 0.435 81 R N 3.913 124.432 120.500 0.032 0.000 2.445 81 R HA 0.576 4.916 4.340 0.000 0.000 0.308 81 R C -0.911 175.401 176.300 0.021 0.000 0.961 81 R CA -0.659 55.454 56.100 0.021 0.000 0.862 81 R CB 1.507 31.817 30.300 0.017 0.000 1.144 81 R HN 0.782 nan 8.270 nan 0.000 0.447 82 R N 4.009 124.518 120.500 0.015 0.000 2.573 82 R HA 0.250 4.590 4.340 0.000 0.000 0.272 82 R C -1.756 174.550 176.300 0.010 0.000 1.009 82 R CA -2.031 54.077 56.100 0.014 0.000 1.059 82 R CB 1.063 31.369 30.300 0.011 0.000 1.112 82 R HN 0.481 nan 8.270 nan 0.000 0.517 83 P HA -0.258 nan 4.420 nan 0.000 0.219 83 P C 0.417 177.719 177.300 0.004 0.000 1.153 83 P CA 1.546 64.650 63.100 0.007 0.000 0.865 83 P CB 0.095 31.799 31.700 0.006 0.000 0.788 84 D N -2.166 118.236 120.400 0.003 0.000 2.319 84 D HA 0.040 4.680 4.640 0.000 0.000 0.230 84 D C 1.405 177.705 176.300 -0.000 0.000 1.094 84 D CA 0.683 54.683 54.000 0.001 0.000 0.856 84 D CB -0.738 40.062 40.800 -0.001 0.000 0.915 84 D HN 0.265 nan 8.370 nan 0.000 0.517 85 G N 0.093 108.894 108.800 0.001 0.000 2.234 85 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 85 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 85 G C 0.530 175.429 174.900 -0.002 0.000 0.987 85 G CA 0.484 45.584 45.100 0.001 0.000 0.625 85 G HN 0.482 nan 8.290 nan 0.000 0.532 86 T N 3.051 117.602 114.554 -0.005 0.000 2.919 86 T HA 0.521 4.871 4.350 0.000 0.000 0.302 86 T C 0.653 175.346 174.700 -0.011 0.000 1.031 86 T CA -0.093 62.001 62.100 -0.011 0.000 1.127 86 T CB 1.095 69.954 68.868 -0.016 0.000 0.952 86 T HN 0.315 nan 8.240 nan 0.000 0.540 87 R N 1.503 121.993 120.500 -0.016 0.000 2.536 87 R HA 0.672 5.012 4.340 0.000 0.000 0.279 87 R C -0.854 175.423 176.300 -0.038 0.000 1.001 87 R CA -0.685 55.406 56.100 -0.015 0.000 1.027 87 R CB 1.257 31.550 30.300 -0.011 0.000 1.096 87 R HN 0.392 nan 8.270 nan 0.000 0.502 88 V N 2.683 122.572 119.914 -0.042 0.000 2.638 88 V HA 0.453 4.572 4.120 0.000 0.000 0.306 88 V C -0.372 175.654 176.094 -0.115 0.000 1.052 88 V CA -0.859 61.373 62.300 -0.113 0.000 0.885 88 V CB 2.121 33.877 31.823 -0.112 0.000 0.999 88 V HN 0.765 nan 8.190 nan 0.000 0.424 89 K N 3.091 123.358 120.400 -0.222 0.000 2.512 89 K HA 0.801 5.121 4.320 0.000 0.000 0.263 89 K C -1.685 174.739 176.600 -0.295 0.000 0.966 89 K CA -0.745 55.476 56.287 -0.110 0.000 0.851 89 K CB 2.397 34.888 32.500 -0.014 0.000 1.395 89 K HN 0.276 nan 8.250 nan 0.000 0.440 90 F N 0.307 120.260 119.950 0.004 0.000 2.585 90 F HA 0.306 4.833 4.527 0.000 0.000 0.350 90 F C 1.790 177.591 175.800 0.002 0.000 1.074 90 F CA -0.916 57.086 58.000 0.003 0.000 1.032 90 F CB 0.965 39.967 39.000 0.004 0.000 1.330 90 F HN 0.751 nan 8.300 nan 0.000 0.495 91 E N 0.239 120.569 120.200 0.217 0.000 2.230 91 E HA -0.069 4.281 4.350 0.000 0.000 0.192 91 E C -0.481 176.177 176.600 0.096 0.000 0.987 91 E CA 0.893 57.361 56.400 0.113 0.000 0.841 91 E CB -0.029 29.722 29.700 0.085 0.000 0.783 91 E HN 0.762 nan 8.360 nan 0.000 0.481 92 D N -1.063 119.403 120.400 0.110 0.000 2.752 92 D HA 0.164 4.804 4.640 0.000 0.000 0.313 92 D C -0.705 175.608 176.300 0.021 0.000 1.225 92 D CA -0.732 53.299 54.000 0.052 0.000 0.976 92 D CB 0.103 40.919 40.800 0.027 0.000 1.443 92 D HN -0.207 nan 8.370 nan 0.000 0.515 93 N N -0.649 118.045 118.700 -0.010 0.000 2.392 93 N HA 0.656 5.396 4.740 0.000 0.000 0.283 93 N C -1.011 174.460 175.510 -0.064 0.000 1.003 93 N CA -0.404 52.619 53.050 -0.044 0.000 0.892 93 N CB 1.805 40.276 38.487 -0.028 0.000 1.193 93 N HN 0.641 nan 8.380 nan 0.000 0.487 94 A N 0.772 123.529 122.820 -0.105 0.000 2.572 94 A HA 0.901 5.221 4.320 0.000 0.000 0.295 94 A C -1.329 176.187 177.584 -0.114 0.000 1.072 94 A CA -0.634 51.344 52.037 -0.099 0.000 0.691 94 A CB 1.663 20.604 19.000 -0.099 0.000 1.291 94 A HN 0.665 nan 8.150 nan 0.000 0.404 95 A N 0.244 123.006 122.820 -0.096 0.000 2.527 95 A HA 0.809 5.129 4.320 0.000 0.000 0.293 95 A C -1.358 176.167 177.584 -0.098 0.000 1.117 95 A CA -0.550 51.424 52.037 -0.105 0.000 0.723 95 A CB 1.539 20.480 19.000 -0.098 0.000 1.313 95 A HN 1.466 nan 8.150 nan 0.000 0.411 96 V N 2.175 122.019 119.914 -0.116 0.000 2.409 96 V HA 0.316 4.436 4.120 0.000 0.000 0.291 96 V C 0.027 176.050 176.094 -0.119 0.000 1.020 96 V CA -0.311 61.926 62.300 -0.105 0.000 0.848 96 V CB 1.311 33.071 31.823 -0.105 0.000 0.990 96 V HN 0.761 nan 8.190 nan 0.000 0.430 97 I N 4.542 125.057 120.570 -0.091 0.000 2.813 97 I HA 0.188 4.358 4.170 0.000 0.000 0.287 97 I C 0.034 176.091 176.117 -0.100 0.000 1.196 97 I CA 0.657 61.904 61.300 -0.089 0.000 1.421 97 I CB 0.931 38.893 38.000 -0.063 0.000 1.365 97 I HN 0.322 nan 8.210 nan 0.000 0.591 98 V N 4.501 124.349 119.914 -0.109 0.000 3.159 98 V HA 0.294 4.414 4.120 0.000 0.000 0.308 98 V C -0.982 175.064 176.094 -0.081 0.000 1.190 98 V CA -0.582 61.652 62.300 -0.110 0.000 1.037 98 V CB 2.536 34.249 31.823 -0.183 0.000 1.060 98 V HN 0.956 nan 8.190 nan 0.000 0.437 99 D N 0.705 121.069 120.400 -0.060 0.000 2.564 99 D HA 0.297 4.937 4.640 0.000 0.000 0.273 99 D C 0.847 177.125 176.300 -0.038 0.000 1.192 99 D CA -0.244 53.731 54.000 -0.042 0.000 1.080 99 D CB 0.536 41.320 40.800 -0.027 0.000 1.160 99 D HN 0.503 nan 8.370 nan 0.000 0.607 100 E N -0.849 119.337 120.200 -0.023 0.000 2.130 100 E HA -0.189 4.161 4.350 0.000 0.000 0.196 100 E C 1.086 177.679 176.600 -0.011 0.000 0.998 100 E CA 1.133 57.523 56.400 -0.016 0.000 0.806 100 E CB -0.196 29.501 29.700 -0.006 0.000 0.738 100 E HN 0.388 nan 8.360 nan 0.000 0.459 101 N N 0.380 119.076 118.700 -0.006 0.000 2.398 101 N HA -0.040 4.700 4.740 0.000 0.000 0.188 101 N C -0.366 175.157 175.510 0.020 0.000 1.122 101 N CA 0.402 53.457 53.050 0.008 0.000 0.866 101 N CB 0.499 38.992 38.487 0.008 0.000 0.970 101 N HN 0.217 nan 8.380 nan 0.000 0.462 102 E N -0.000 120.200 120.200 0.000 0.000 3.435 102 E HA -0.112 4.238 4.350 0.000 0.000 0.312 102 E C -1.231 175.371 176.600 0.004 0.000 0.869 102 E CA 0.349 56.749 56.400 0.002 0.000 1.112 102 E CB -1.304 28.470 29.700 0.123 0.000 1.561 102 E HN 0.332 nan 8.360 nan 0.000 0.417 103 D N 1.715 122.111 120.400 -0.007 0.000 2.177 103 D HA 0.202 4.842 4.640 0.000 0.000 0.247 103 D C -2.096 174.187 176.300 -0.029 0.000 1.063 103 D CA -1.587 52.410 54.000 -0.005 0.000 0.867 103 D CB 1.029 41.829 40.800 -0.001 0.000 1.168 103 D HN -0.085 nan 8.370 nan 0.000 0.445 104 P HA -0.023 nan 4.420 nan 0.000 0.264 104 P C 0.664 177.944 177.300 -0.034 0.000 1.193 104 P CA -0.047 63.027 63.100 -0.043 0.000 0.763 104 P CB 1.274 32.953 31.700 -0.033 0.000 0.810 105 R N 2.835 123.311 120.500 -0.040 0.000 2.092 105 R HA -0.026 4.314 4.340 0.000 0.000 0.231 105 R C 1.292 177.577 176.300 -0.025 0.000 1.119 105 R CA 1.325 57.406 56.100 -0.031 0.000 0.970 105 R CB -0.466 29.813 30.300 -0.035 0.000 0.864 105 R HN 0.638 nan 8.270 nan 0.000 0.440 106 G N -1.415 107.369 108.800 -0.027 0.000 2.535 106 G HA2 0.126 4.086 3.960 0.000 0.000 0.282 106 G HA3 0.126 4.086 3.960 0.000 0.000 0.282 106 G C 0.143 175.033 174.900 -0.017 0.000 1.350 106 G CA -0.208 44.879 45.100 -0.022 0.000 1.039 106 G HN 0.166 nan 8.290 nan 0.000 0.509 107 T N -0.309 114.237 114.554 -0.013 0.000 2.969 107 T HA 0.239 4.589 4.350 0.000 0.000 0.250 107 T C 0.342 175.038 174.700 -0.008 0.000 1.021 107 T CA 0.490 62.584 62.100 -0.009 0.000 1.003 107 T CB 0.133 68.997 68.868 -0.007 0.000 1.040 107 T HN 0.546 nan 8.240 nan 0.000 0.492 108 E N 0.773 120.967 120.200 -0.010 0.000 2.293 108 E HA 0.554 4.904 4.350 0.000 0.000 0.270 108 E C -1.427 175.167 176.600 -0.012 0.000 0.879 108 E CA -0.606 55.789 56.400 -0.008 0.000 0.756 108 E CB 2.468 32.164 29.700 -0.006 0.000 1.208 108 E HN 0.112 nan 8.360 nan 0.000 0.428 109 L N 2.370 123.588 121.223 -0.009 0.000 2.307 109 L HA 0.450 4.790 4.340 0.000 0.000 0.284 109 L C -0.259 176.605 176.870 -0.009 0.000 1.023 109 L CA -0.816 54.016 54.840 -0.014 0.000 0.810 109 L CB 1.105 43.156 42.059 -0.013 0.000 1.231 109 L HN 0.318 nan 8.230 nan 0.000 0.423 110 K N 2.424 122.816 120.400 -0.013 0.000 2.211 110 K HA 0.670 4.990 4.320 0.000 0.000 0.275 110 K C 0.268 176.865 176.600 -0.004 0.000 1.024 110 K CA -0.296 55.987 56.287 -0.007 0.000 0.887 110 K CB 1.657 34.151 32.500 -0.009 0.000 1.084 110 K HN 0.813 nan 8.250 nan 0.000 0.463 111 G N 3.364 112.169 108.800 0.008 0.000 2.756 111 G HA2 -0.166 3.794 3.960 0.000 0.000 0.678 111 G HA3 -0.166 3.794 3.960 0.000 0.000 0.678 111 G C -2.783 172.136 174.900 0.032 0.000 1.349 111 G CA -1.160 43.953 45.100 0.022 0.000 0.847 111 G HN 0.451 nan 8.290 nan 0.000 0.548 112 P HA 0.654 nan 4.420 nan 0.000 0.274 112 P C -0.091 177.255 177.300 0.077 0.000 1.256 112 P CA -0.229 62.935 63.100 0.106 0.000 0.795 112 P CB 0.950 32.763 31.700 0.187 0.000 1.038 113 I N -0.695 119.937 120.570 0.103 0.000 2.802 113 I HA 0.406 4.576 4.170 0.000 0.000 0.298 113 I C -0.060 176.142 176.117 0.142 0.000 1.176 113 I CA -1.429 59.894 61.300 0.039 0.000 1.025 113 I CB 2.263 40.273 38.000 0.017 0.000 1.243 113 I HN 0.311 nan 8.210 nan 0.000 0.424 114 A N 4.058 126.946 122.820 0.113 0.000 2.409 114 A HA 0.291 4.611 4.320 0.000 0.000 0.262 114 A C 1.332 178.992 177.584 0.128 0.000 1.113 114 A CA -0.316 51.857 52.037 0.228 0.000 0.790 114 A CB 0.262 19.395 19.000 0.221 0.000 1.046 114 A HN 0.967 nan 8.150 nan 0.000 0.496 115 R N 1.690 122.260 120.500 0.116 0.000 2.103 115 R HA -0.215 4.125 4.340 0.000 0.000 0.242 115 R C 0.856 177.191 176.300 0.059 0.000 1.142 115 R CA 2.062 58.206 56.100 0.073 0.000 0.960 115 R CB -0.443 29.891 30.300 0.056 0.000 0.858 115 R HN 0.670 nan 8.270 nan 0.000 0.439 116 E N 1.011 121.251 120.200 0.066 0.000 2.171 116 E HA -0.126 4.224 4.350 0.000 0.000 0.197 116 E C 1.947 178.572 176.600 0.040 0.000 0.997 116 E CA 1.550 57.978 56.400 0.047 0.000 0.810 116 E CB -0.129 29.606 29.700 0.058 0.000 0.738 116 E HN 0.213 nan 8.360 nan 0.000 0.467 117 V N 0.471 120.428 119.914 0.072 0.000 2.867 117 V HA -0.214 3.906 4.120 0.000 0.000 0.260 117 V C 2.008 178.160 176.094 0.097 0.000 1.099 117 V CA 1.422 63.792 62.300 0.117 0.000 1.122 117 V CB -0.798 31.106 31.823 0.135 0.000 0.708 117 V HN 0.333 nan 8.190 nan 0.000 0.490 118 A N -0.579 122.270 122.820 0.048 0.000 1.872 118 A HA -0.207 4.113 4.320 0.000 0.000 0.214 118 A C 2.102 179.664 177.584 -0.036 0.000 1.187 118 A CA 1.164 53.217 52.037 0.026 0.000 0.614 118 A CB -0.473 18.542 19.000 0.025 0.000 0.826 118 A HN 0.514 nan 8.150 nan 0.000 0.442 119 Q N -1.069 118.701 119.800 -0.049 0.000 2.585 119 Q HA -0.138 4.202 4.340 0.000 0.000 0.219 119 Q C 1.796 177.689 176.000 -0.178 0.000 0.984 119 Q CA 0.963 56.716 55.803 -0.084 0.000 0.915 119 Q CB -0.050 28.653 28.738 -0.059 0.000 0.967 119 Q HN 0.592 nan 8.270 nan 0.000 0.530 120 R N -1.720 118.599 120.500 -0.301 0.000 2.493 120 R HA 0.149 4.489 4.340 0.000 0.000 0.177 120 R C -0.305 175.514 176.300 -0.802 0.000 0.861 120 R CA 0.103 55.800 56.100 -0.670 0.000 1.083 120 R CB 0.805 30.458 30.300 -1.078 0.000 1.328 120 R HN 0.002 nan 8.270 nan 0.000 0.615 121 F N 0.364 120.307 119.950 -0.012 0.000 2.363 121 F HA 0.357 4.884 4.527 -0.000 0.000 0.366 121 F C 1.217 177.009 175.800 -0.012 0.000 1.083 121 F CA -0.786 57.204 58.000 -0.017 0.000 1.176 121 F CB 1.454 40.439 39.000 -0.024 0.000 1.432 121 F HN 0.110 nan 8.300 nan 0.000 0.482 122 G N 0.815 109.661 108.800 0.076 0.000 2.418 122 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 122 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 122 G C 1.754 176.691 174.900 0.061 0.000 1.158 122 G CA 1.137 46.268 45.100 0.051 0.000 0.771 122 G HN 0.573 nan 8.290 nan 0.000 0.545 123 S N 0.091 115.833 115.700 0.070 0.000 2.423 123 S HA -0.038 4.432 4.470 0.000 0.000 0.231 123 S C 2.205 176.834 174.600 0.049 0.000 1.014 123 S CA 1.237 59.467 58.200 0.050 0.000 0.965 123 S CB -0.191 63.035 63.200 0.044 0.000 0.785 123 S HN 0.105 nan 8.310 nan 0.000 0.495 124 V N 2.184 122.145 119.914 0.078 0.000 2.346 124 V HA 0.011 4.131 4.120 0.000 0.000 0.244 124 V C 3.124 179.248 176.094 0.049 0.000 1.037 124 V CA 1.513 63.845 62.300 0.053 0.000 1.029 124 V CB -1.358 30.505 31.823 0.067 0.000 0.663 124 V HN 0.636 nan 8.190 nan 0.000 0.454 125 A N 0.751 123.613 122.820 0.070 0.000 1.933 125 A HA -0.169 4.151 4.320 0.000 0.000 0.218 125 A C 2.234 179.839 177.584 0.035 0.000 1.175 125 A CA 1.911 53.979 52.037 0.052 0.000 0.628 125 A CB -0.728 18.305 19.000 0.055 0.000 0.814 125 A HN 0.687 nan 8.150 nan 0.000 0.444 126 S N -1.160 114.559 115.700 0.032 0.000 2.881 126 S HA 0.479 4.949 4.470 0.000 0.000 0.228 126 S C 0.862 175.473 174.600 0.018 0.000 0.965 126 S CA 0.598 58.812 58.200 0.023 0.000 0.998 126 S CB -0.080 63.133 63.200 0.021 0.000 0.795 126 S HN 0.957 nan 8.310 nan 0.000 0.518 127 A N -0.143 122.687 122.820 0.017 0.000 2.530 127 A HA 0.781 5.101 4.320 0.000 0.000 0.214 127 A C 0.949 178.539 177.584 0.010 0.000 1.352 127 A CA 0.232 52.276 52.037 0.010 0.000 1.035 127 A CB -0.251 18.752 19.000 0.006 0.000 1.296 127 A HN 0.793 nan 8.150 nan 0.000 0.563 128 A N 0.078 122.907 122.820 0.015 0.000 2.483 128 A HA 0.465 4.785 4.320 0.000 0.000 0.238 128 A C 1.186 178.780 177.584 0.017 0.000 1.070 128 A CA 0.904 52.950 52.037 0.016 0.000 0.770 128 A CB 0.085 19.099 19.000 0.025 0.000 1.008 128 A HN 0.255 nan 8.150 nan 0.000 0.497 129 T N 1.500 116.064 114.554 0.017 0.000 2.953 129 T HA 0.191 4.541 4.350 0.000 0.000 0.247 129 T C 0.577 175.291 174.700 0.023 0.000 1.029 129 T CA 1.058 63.168 62.100 0.017 0.000 1.144 129 T CB -0.119 68.758 68.868 0.015 0.000 0.870 129 T HN 0.633 nan 8.240 nan 0.000 0.446 130 M N 1.040 120.658 119.600 0.031 0.000 2.395 130 M HA 0.515 4.995 4.480 0.000 0.000 0.307 130 M C -1.445 174.888 176.300 0.054 0.000 1.091 130 M CA -0.426 54.898 55.300 0.040 0.000 0.919 130 M CB 2.969 35.596 32.600 0.046 0.000 1.662 130 M HN -0.029 nan 8.290 nan 0.000 0.440 131 I N 3.369 123.972 120.570 0.055 0.000 2.466 131 I HA 0.380 4.550 4.170 0.000 0.000 0.279 131 I C -0.385 175.776 176.117 0.074 0.000 1.033 131 I CA -0.712 60.628 61.300 0.068 0.000 1.123 131 I CB 1.298 39.329 38.000 0.052 0.000 1.237 131 I HN 0.418 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.980 119.914 0.110 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.351 62.300 0.086 0.000 1.235 132 V CB 0.000 31.873 31.823 0.083 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556