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 2z7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.008 19.000 0.012 0.000 0.831 2 T N -1.544 113.034 114.554 0.040 0.000 3.023 2 T HA 0.389 4.736 4.350 -0.005 0.000 0.253 2 T C 0.395 175.139 174.700 0.073 0.000 1.038 2 T CA 0.519 62.650 62.100 0.051 0.000 0.962 2 T CB -0.228 68.666 68.868 0.042 0.000 1.018 2 T HN 0.609 nan 8.240 nan 0.000 0.521 3 K N 0.605 121.052 120.400 0.078 0.000 2.464 3 K HA 0.796 5.114 4.320 -0.005 0.000 0.253 3 K C -1.416 175.259 176.600 0.126 0.000 0.933 3 K CA -0.884 55.472 56.287 0.116 0.000 0.801 3 K CB 2.642 35.201 32.500 0.099 0.000 1.271 3 K HN 0.204 nan 8.250 nan 0.000 0.430 4 A N 1.322 124.266 122.820 0.207 0.000 2.566 4 A HA 0.843 5.160 4.320 -0.005 0.000 0.292 4 A C -1.676 176.117 177.584 0.348 0.000 1.112 4 A CA -0.759 51.396 52.037 0.197 0.000 0.707 4 A CB 2.085 21.116 19.000 0.053 0.000 1.302 4 A HN 0.405 nan 8.150 nan 0.000 0.409 5 V N -0.566 119.500 119.914 0.252 0.000 3.049 5 V HA 0.708 4.825 4.120 -0.005 0.000 0.309 5 V C -1.430 174.764 176.094 0.166 0.000 1.148 5 V CA -0.345 62.071 62.300 0.193 0.000 0.990 5 V CB 1.837 33.712 31.823 0.087 0.000 1.039 5 V HN 1.641 nan 8.190 nan 0.000 0.430 6 C N 5.310 124.682 119.300 0.120 0.000 2.551 6 C HA 0.765 5.223 4.460 -0.005 0.000 0.332 6 C C -0.873 174.129 174.990 0.021 0.000 1.139 6 C CA -0.340 58.745 59.018 0.111 0.000 1.328 6 C CB 0.815 28.703 27.740 0.246 0.000 1.903 6 C HN 0.799 nan 8.230 nan 0.000 0.459 7 V N 7.602 127.522 119.914 0.011 0.000 2.350 7 V HA 0.382 4.499 4.120 -0.005 0.000 0.276 7 V C 0.026 176.123 176.094 0.006 0.000 1.028 7 V CA -0.228 62.068 62.300 -0.007 0.000 0.860 7 V CB 1.261 33.079 31.823 -0.008 0.000 0.990 7 V HN 0.736 nan 8.190 nan 0.000 0.453 8 L N 5.917 127.144 121.223 0.006 0.000 2.276 8 L HA 0.566 4.903 4.340 -0.005 0.000 0.286 8 L C 0.049 176.914 176.870 -0.009 0.000 1.061 8 L CA -0.131 54.714 54.840 0.008 0.000 0.807 8 L CB 0.753 42.827 42.059 0.025 0.000 1.177 8 L HN 0.559 nan 8.230 nan 0.000 0.429 9 K N 1.480 121.873 120.400 -0.013 0.000 2.477 9 K HA 0.836 5.154 4.320 -0.005 0.000 0.255 9 K C -0.336 176.250 176.600 -0.023 0.000 0.952 9 K CA -0.584 55.693 56.287 -0.017 0.000 0.826 9 K CB 2.605 35.097 32.500 -0.013 0.000 1.331 9 K HN 0.676 nan 8.250 nan 0.000 0.437 10 G N -0.077 108.709 108.800 -0.023 0.000 2.782 10 G HA2 0.148 4.105 3.960 -0.005 0.000 0.304 10 G HA3 0.148 4.105 3.960 -0.005 0.000 0.304 10 G C -0.679 174.210 174.900 -0.018 0.000 1.315 10 G CA -0.461 44.624 45.100 -0.025 0.000 0.791 10 G HN 0.511 nan 8.290 nan 0.000 0.519 11 D N -0.374 120.017 120.400 -0.016 0.000 2.289 11 D HA 0.139 4.776 4.640 -0.005 0.000 0.207 11 D C 1.562 177.856 176.300 -0.009 0.000 0.966 11 D CA 1.125 55.119 54.000 -0.010 0.000 0.868 11 D CB 0.350 41.146 40.800 -0.007 0.000 0.943 11 D HN 0.429 nan 8.370 nan 0.000 0.514 12 G N 0.822 109.615 108.800 -0.012 0.000 2.782 12 G HA2 0.299 4.256 3.960 -0.005 0.000 0.201 12 G HA3 0.299 4.256 3.960 -0.005 0.000 0.201 12 G C -1.581 173.310 174.900 -0.016 0.000 1.374 12 G CA -0.459 44.634 45.100 -0.011 0.000 1.039 12 G HN -0.065 nan 8.290 nan 0.000 0.576 13 P HA 0.125 nan 4.420 nan 0.000 0.245 13 P C 0.157 177.438 177.300 -0.033 0.000 1.206 13 P CA 0.045 63.132 63.100 -0.022 0.000 0.781 13 P CB 0.275 31.963 31.700 -0.019 0.000 0.994 14 V N 2.944 122.834 119.914 -0.041 0.000 2.508 14 V HA 0.112 4.229 4.120 -0.005 0.000 0.281 14 V C 0.625 176.691 176.094 -0.047 0.000 1.041 14 V CA 0.330 62.596 62.300 -0.058 0.000 1.016 14 V CB 0.245 32.022 31.823 -0.077 0.000 0.984 14 V HN 0.324 nan 8.190 nan 0.000 0.478 15 Q N 3.916 123.687 119.800 -0.049 0.000 2.565 15 Q HA 0.879 5.216 4.340 -0.005 0.000 0.294 15 Q C -0.499 175.476 176.000 -0.043 0.000 1.005 15 Q CA -0.900 54.880 55.803 -0.037 0.000 0.771 15 Q CB 2.829 31.550 28.738 -0.028 0.000 1.486 15 Q HN 0.843 nan 8.270 nan 0.000 0.422 16 G N -0.016 108.763 108.800 -0.035 0.000 2.338 16 G HA2 0.473 4.430 3.960 -0.005 0.000 0.295 16 G HA3 0.473 4.430 3.960 -0.005 0.000 0.295 16 G C -1.626 173.248 174.900 -0.043 0.000 1.461 16 G CA -0.516 44.558 45.100 -0.043 0.000 0.817 16 G HN 0.493 nan 8.290 nan 0.000 0.556 17 T N 1.265 115.777 114.554 -0.069 0.000 2.841 17 T HA 0.592 4.939 4.350 -0.005 0.000 0.285 17 T C -0.356 174.213 174.700 -0.218 0.000 0.991 17 T CA -0.428 61.590 62.100 -0.136 0.000 0.966 17 T CB 1.083 69.866 68.868 -0.141 0.000 0.962 17 T HN 0.427 nan 8.240 nan 0.000 0.438 18 I N 3.444 123.866 120.570 -0.248 0.000 2.441 18 I HA 0.429 4.596 4.170 -0.005 0.000 0.295 18 I C -0.103 175.701 176.117 -0.521 0.000 0.994 18 I CA -0.793 60.329 61.300 -0.296 0.000 1.144 18 I CB 1.444 39.379 38.000 -0.108 0.000 1.314 18 I HN 0.699 nan 8.210 nan 0.000 0.445 19 H N 5.355 124.231 119.070 -0.323 0.000 2.524 19 H HA 0.653 5.207 4.556 -0.005 0.000 0.353 19 H C -1.189 173.861 175.328 -0.463 0.000 1.136 19 H CA -0.290 55.624 56.048 -0.224 0.000 1.193 19 H CB 1.812 31.522 29.762 -0.087 0.000 1.558 19 H HN 0.299 nan 8.280 nan 0.000 0.515 20 F N 0.449 120.495 119.950 0.159 0.000 2.540 20 F HA 0.379 4.904 4.527 -0.003 0.000 0.317 20 F C -0.088 175.764 175.800 0.088 0.000 1.104 20 F CA -0.716 57.347 58.000 0.105 0.000 0.913 20 F CB 2.123 41.165 39.000 0.069 0.000 1.170 20 F HN 0.459 nan 8.300 nan 0.000 0.450 21 E N 1.576 121.915 120.200 0.230 0.000 2.278 21 E HA 0.672 5.019 4.350 -0.005 0.000 0.272 21 E C -1.516 175.155 176.600 0.118 0.000 0.890 21 E CA -0.931 55.556 56.400 0.146 0.000 0.770 21 E CB 1.832 31.586 29.700 0.090 0.000 1.212 21 E HN 0.761 nan 8.360 nan 0.000 0.415 22 A N 4.799 127.676 122.820 0.096 0.000 2.350 22 A HA 0.339 4.656 4.320 -0.005 0.000 0.293 22 A C -0.509 177.108 177.584 0.055 0.000 1.231 22 A CA -0.041 52.041 52.037 0.074 0.000 0.883 22 A CB 0.137 19.174 19.000 0.062 0.000 1.133 22 A HN 0.485 nan 8.150 nan 0.000 0.533 23 K N 2.573 123.002 120.400 0.049 0.000 2.502 23 K HA 0.557 4.874 4.320 -0.005 0.000 0.254 23 K C 0.795 177.413 176.600 0.029 0.000 0.947 23 K CA 0.121 56.429 56.287 0.036 0.000 0.834 23 K CB 1.832 34.352 32.500 0.033 0.000 1.112 23 K HN 1.273 nan 8.250 nan 0.000 0.427 24 G N 3.052 111.866 108.800 0.024 0.000 2.565 24 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.295 24 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.295 24 G C 0.084 174.997 174.900 0.021 0.000 1.165 24 G CA 0.362 45.473 45.100 0.019 0.000 0.977 24 G HN 0.678 nan 8.290 nan 0.000 0.546 25 D N 0.993 121.404 120.400 0.017 0.000 2.363 25 D HA 0.362 5.000 4.640 -0.005 0.000 0.214 25 D C 0.964 177.273 176.300 0.016 0.000 1.093 25 D CA 1.192 55.200 54.000 0.015 0.000 0.837 25 D CB 0.816 41.620 40.800 0.007 0.000 0.948 25 D HN 0.433 nan 8.370 nan 0.000 0.507 26 T N -0.786 113.783 114.554 0.024 0.000 2.773 26 T HA 0.522 4.870 4.350 -0.005 0.000 0.278 26 T C -1.211 173.521 174.700 0.054 0.000 1.011 26 T CA -0.547 61.572 62.100 0.031 0.000 1.014 26 T CB 1.787 70.670 68.868 0.025 0.000 1.293 26 T HN -0.330 nan 8.240 nan 0.000 0.554 27 V N 2.137 122.094 119.914 0.072 0.000 2.487 27 V HA 0.550 4.668 4.120 -0.005 0.000 0.298 27 V C -0.437 175.726 176.094 0.116 0.000 1.028 27 V CA -0.703 61.665 62.300 0.113 0.000 0.860 27 V CB 1.656 33.571 31.823 0.154 0.000 0.991 27 V HN 0.698 nan 8.190 nan 0.000 0.427 28 V N 5.824 125.803 119.914 0.108 0.000 2.407 28 V HA 0.442 4.559 4.120 -0.005 0.000 0.278 28 V C -0.099 176.037 176.094 0.070 0.000 1.037 28 V CA -0.467 61.879 62.300 0.076 0.000 0.900 28 V CB 1.754 33.606 31.823 0.049 0.000 0.983 28 V HN 0.614 nan 8.190 nan 0.000 0.459 29 V N 5.039 124.973 119.914 0.034 0.000 2.417 29 V HA 0.739 4.857 4.120 -0.005 0.000 0.291 29 V C 0.285 176.335 176.094 -0.073 0.000 1.024 29 V CA -0.221 62.027 62.300 -0.088 0.000 0.861 29 V CB 1.674 33.487 31.823 -0.017 0.000 0.985 29 V HN 1.068 nan 8.190 nan 0.000 0.436 30 T N 0.940 115.429 114.554 -0.108 0.000 2.838 30 T HA 0.991 5.338 4.350 -0.005 0.000 0.292 30 T C -0.037 174.655 174.700 -0.013 0.000 1.113 30 T CA -0.172 61.904 62.100 -0.040 0.000 1.008 30 T CB 2.092 70.955 68.868 -0.009 0.000 1.259 30 T HN 1.772 nan 8.240 nan 0.000 0.520 31 G N 0.218 109.028 108.800 0.016 0.000 2.316 31 G HA2 0.455 4.412 3.960 -0.005 0.000 0.349 31 G HA3 0.455 4.412 3.960 -0.005 0.000 0.349 31 G C -0.678 174.195 174.900 -0.045 0.000 1.274 31 G CA 0.054 45.174 45.100 0.035 0.000 1.018 31 G HN 2.171 nan 8.290 nan 0.000 0.486 32 S N -1.438 114.227 115.700 -0.060 0.000 2.570 32 S HA 0.820 5.287 4.470 -0.005 0.000 0.270 32 S C -1.012 173.528 174.600 -0.100 0.000 1.149 32 S CA -0.737 57.410 58.200 -0.087 0.000 0.837 32 S CB 1.992 65.159 63.200 -0.054 0.000 1.124 32 S HN 1.249 nan 8.310 nan 0.000 0.465 33 I N 1.971 122.466 120.570 -0.125 0.000 2.545 33 I HA 0.586 4.753 4.170 -0.005 0.000 0.292 33 I C -0.028 176.026 176.117 -0.106 0.000 1.040 33 I CA -0.603 60.623 61.300 -0.122 0.000 1.068 33 I CB 2.571 40.468 38.000 -0.173 0.000 1.251 33 I HN 0.964 nan 8.210 nan 0.000 0.424 34 T N 0.190 114.692 114.554 -0.086 0.000 2.926 34 T HA 0.694 5.041 4.350 -0.005 0.000 0.289 34 T C 0.725 175.378 174.700 -0.079 0.000 1.054 34 T CA -0.104 61.952 62.100 -0.073 0.000 1.015 34 T CB 1.804 70.642 68.868 -0.050 0.000 1.167 34 T HN 1.109 nan 8.240 nan 0.000 0.526 35 G N 0.233 108.994 108.800 -0.065 0.000 2.159 35 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.256 35 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.256 35 G C -0.063 174.788 174.900 -0.080 0.000 0.977 35 G CA 0.205 45.270 45.100 -0.059 0.000 0.652 35 G HN 0.869 nan 8.290 nan 0.000 0.531 36 L N 1.387 122.536 121.223 -0.122 0.000 2.439 36 L HA 0.564 4.902 4.340 -0.005 0.000 0.261 36 L C 1.499 178.344 176.870 -0.042 0.000 1.153 36 L CA -0.166 54.557 54.840 -0.195 0.000 0.808 36 L CB 0.883 42.711 42.059 -0.386 0.000 1.126 36 L HN 0.339 nan 8.230 nan 0.000 0.460 37 T N -1.856 112.742 114.554 0.074 0.000 2.910 37 T HA 0.154 4.501 4.350 -0.005 0.000 0.293 37 T C -0.046 174.784 174.700 0.217 0.000 1.015 37 T CA -0.840 61.350 62.100 0.150 0.000 1.094 37 T CB 1.138 70.112 68.868 0.176 0.000 0.968 37 T HN 0.619 nan 8.240 nan 0.000 0.521 38 E N 0.990 121.256 120.200 0.111 0.000 2.502 38 E HA 0.379 4.726 4.350 -0.005 0.000 0.261 38 E C 0.781 177.430 176.600 0.081 0.000 0.974 38 E CA 0.899 57.350 56.400 0.085 0.000 0.936 38 E CB -0.483 29.242 29.700 0.042 0.000 0.926 38 E HN 1.152 nan 8.360 nan 0.000 0.459 39 G N 3.739 112.580 108.800 0.070 0.000 2.409 39 G HA2 -0.159 3.799 3.960 -0.005 0.000 0.421 39 G HA3 -0.159 3.799 3.960 -0.005 0.000 0.421 39 G C -1.284 173.614 174.900 -0.004 0.000 1.259 39 G CA -0.447 44.658 45.100 0.008 0.000 1.011 39 G HN 0.613 nan 8.290 nan 0.000 0.497 40 D N 0.629 120.973 120.400 -0.094 0.000 2.304 40 D HA 0.633 5.270 4.640 -0.005 0.000 0.247 40 D C 0.065 176.170 176.300 -0.324 0.000 1.089 40 D CA 0.596 54.542 54.000 -0.090 0.000 0.910 40 D CB 0.795 41.569 40.800 -0.042 0.000 1.199 40 D HN 0.503 nan 8.370 nan 0.000 0.426 41 H N -0.876 118.214 119.070 0.035 0.000 2.877 41 H HA 0.492 5.045 4.556 -0.004 0.000 0.347 41 H C 0.450 175.832 175.328 0.091 0.000 1.042 41 H CA -0.817 55.271 56.048 0.068 0.000 1.276 41 H CB 1.633 31.423 29.762 0.047 0.000 1.681 41 H HN 0.405 nan 8.280 nan 0.000 0.521 42 G N 1.490 110.416 108.800 0.211 0.000 2.484 42 G HA2 0.222 4.179 3.960 -0.005 0.000 0.235 42 G HA3 0.222 4.179 3.960 -0.005 0.000 0.235 42 G C -1.000 173.937 174.900 0.062 0.000 1.282 42 G CA 0.178 45.329 45.100 0.085 0.000 0.857 42 G HN 0.426 nan 8.290 nan 0.000 0.571 43 F N 2.466 122.129 119.950 -0.477 0.000 2.745 43 F HA 0.495 5.019 4.527 -0.004 0.000 0.343 43 F C -0.419 175.161 175.800 -0.367 0.000 1.196 43 F CA -1.029 56.807 58.000 -0.272 0.000 1.021 43 F CB 1.003 39.962 39.000 -0.069 0.000 1.297 43 F HN 0.637 nan 8.300 nan 0.000 0.486 44 H N 2.576 121.624 119.070 -0.037 0.000 2.946 44 H HA 0.718 5.271 4.556 -0.005 0.000 0.365 44 H C -1.278 173.997 175.328 -0.089 0.000 1.197 44 H CA -1.472 54.482 56.048 -0.157 0.000 1.131 44 H CB 2.126 31.667 29.762 -0.369 0.000 1.849 44 H HN 0.207 nan 8.280 nan 0.000 0.555 45 V N 2.375 122.320 119.914 0.052 0.000 2.383 45 V HA 0.133 4.250 4.120 -0.005 0.000 0.275 45 V C 0.066 176.237 176.094 0.128 0.000 1.036 45 V CA -0.489 61.855 62.300 0.072 0.000 0.889 45 V CB 0.363 32.216 31.823 0.049 0.000 0.985 45 V HN 0.700 nan 8.190 nan 0.000 0.459 46 H N 2.840 121.937 119.070 0.044 0.000 2.496 46 H HA 0.210 4.763 4.556 -0.005 0.000 0.342 46 H C 0.717 176.007 175.328 -0.063 0.000 1.170 46 H CA -0.411 55.683 56.048 0.076 0.000 1.274 46 H CB 2.119 31.951 29.762 0.117 0.000 1.538 46 H HN 0.670 nan 8.280 nan 0.000 0.542 47 Q N 1.673 121.419 119.800 -0.089 0.000 2.061 47 Q HA -0.121 4.216 4.340 -0.005 0.000 0.204 47 Q C -0.437 175.215 176.000 -0.580 0.000 0.984 47 Q CA 1.560 57.105 55.803 -0.429 0.000 0.846 47 Q CB 0.219 28.492 28.738 -0.775 0.000 0.902 47 Q HN 0.321 nan 8.270 nan 0.000 0.421 48 F N -1.283 118.684 119.950 0.028 0.000 2.450 48 F HA 0.441 4.966 4.527 -0.004 0.000 0.332 48 F C 0.835 176.623 175.800 -0.019 0.000 1.093 48 F CA -0.920 57.074 58.000 -0.010 0.000 1.003 48 F CB 1.512 40.517 39.000 0.008 0.000 1.151 48 F HN -0.104 nan 8.300 nan 0.000 0.474 49 G N 1.156 110.046 108.800 0.150 0.000 3.943 49 G HA2 0.121 4.078 3.960 -0.005 0.000 0.275 49 G HA3 0.121 4.078 3.960 -0.005 0.000 0.275 49 G C -0.890 174.048 174.900 0.063 0.000 1.234 49 G CA -0.164 44.972 45.100 0.060 0.000 1.522 49 G HN 0.498 nan 8.290 nan 0.000 0.636 50 D N 0.397 120.852 120.400 0.092 0.000 2.414 50 D HA 0.145 4.782 4.640 -0.005 0.000 0.232 50 D C 0.152 176.471 176.300 0.032 0.000 1.070 50 D CA -0.652 53.376 54.000 0.046 0.000 0.839 50 D CB 1.303 42.123 40.800 0.032 0.000 1.079 50 D HN 0.107 nan 8.370 nan 0.000 0.521 51 N N 1.739 120.446 118.700 0.011 0.000 2.238 51 N HA -0.039 4.698 4.740 -0.005 0.000 0.222 51 N C 1.368 176.876 175.510 -0.003 0.000 1.133 51 N CA 0.305 53.357 53.050 0.003 0.000 0.854 51 N CB 0.356 38.842 38.487 -0.002 0.000 1.041 51 N HN 0.388 nan 8.380 nan 0.000 0.510 52 T N -2.245 112.306 114.554 -0.006 0.000 2.849 52 T HA -0.156 4.191 4.350 -0.005 0.000 0.270 52 T C 0.844 175.539 174.700 -0.008 0.000 1.066 52 T CA 1.223 63.317 62.100 -0.010 0.000 1.130 52 T CB -0.137 68.720 68.868 -0.018 0.000 0.864 52 T HN 0.263 nan 8.240 nan 0.000 0.481 53 Q N 1.013 120.811 119.800 -0.004 0.000 2.318 53 Q HA 0.504 4.841 4.340 -0.005 0.000 0.371 53 Q C 0.871 176.870 176.000 -0.002 0.000 0.896 53 Q CA -0.268 55.534 55.803 -0.002 0.000 1.134 53 Q CB 0.940 29.679 28.738 0.001 0.000 1.329 53 Q HN 0.644 nan 8.270 nan 0.000 0.413 54 G N 0.225 109.022 108.800 -0.005 0.000 2.562 54 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.250 54 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.250 54 G C 0.708 175.599 174.900 -0.015 0.000 1.269 54 G CA -0.154 44.939 45.100 -0.011 0.000 0.919 54 G HN 0.446 nan 8.290 nan 0.000 0.574 55 c N 0.512 119.094 118.600 -0.030 0.000 2.456 55 c HA 0.158 4.725 4.570 -0.005 0.000 0.279 55 c C 3.097 177.165 174.090 -0.037 0.000 1.427 55 c CA 1.664 57.959 56.329 -0.056 0.000 1.778 55 c CB -1.615 40.833 42.510 -0.103 0.000 1.842 55 c HN 0.842 nan 8.230 nan 0.000 0.531 56 T N 1.894 116.445 114.554 -0.005 0.000 2.684 56 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 56 T C 1.889 176.622 174.700 0.056 0.000 1.036 56 T CA 2.190 64.306 62.100 0.027 0.000 1.148 56 T CB -0.414 68.469 68.868 0.025 0.000 0.863 56 T HN 0.766 nan 8.240 nan 0.000 0.436 57 S N 1.482 117.209 115.700 0.045 0.000 2.595 57 S HA 0.214 4.681 4.470 -0.005 0.000 0.235 57 S C 2.057 176.737 174.600 0.134 0.000 0.974 57 S CA 0.489 58.727 58.200 0.063 0.000 0.942 57 S CB -0.400 62.814 63.200 0.023 0.000 0.766 57 S HN 0.516 nan 8.310 nan 0.000 0.536 58 A N 1.348 124.250 122.820 0.137 0.000 2.167 58 A HA 0.515 4.833 4.320 -0.005 0.000 0.214 58 A C 1.565 179.350 177.584 0.335 0.000 1.151 58 A CA 0.589 52.747 52.037 0.201 0.000 0.735 58 A CB -1.179 17.866 19.000 0.075 0.000 0.802 58 A HN 1.372 nan 8.150 nan 0.000 0.467 59 G N -0.623 108.372 108.800 0.326 0.000 2.642 59 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.231 59 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.231 59 G C -2.465 172.617 174.900 0.303 0.000 1.338 59 G CA -0.217 45.087 45.100 0.339 0.000 0.883 59 G HN 0.500 nan 8.290 nan 0.000 0.570 60 P HA 0.264 nan 4.420 nan 0.000 0.279 60 P C -0.084 177.107 177.300 -0.181 0.000 1.282 60 P CA -0.351 62.714 63.100 -0.059 0.000 0.788 60 P CB 0.311 31.933 31.700 -0.130 0.000 1.139 61 H N -1.029 117.762 119.070 -0.464 0.000 2.897 61 H HA 0.025 4.578 4.556 -0.005 0.000 0.347 61 H C 0.126 175.270 175.328 -0.306 0.000 1.068 61 H CA -0.658 55.096 56.048 -0.490 0.000 1.426 61 H CB -0.048 29.467 29.762 -0.412 0.000 1.410 61 H HN 0.291 nan 8.280 nan 0.000 0.597 62 F N 3.396 123.235 119.950 -0.184 0.000 2.557 62 F HA -0.027 4.499 4.527 -0.002 0.000 0.384 62 F C 0.170 175.888 175.800 -0.137 0.000 1.057 62 F CA -0.442 57.452 58.000 -0.177 0.000 1.169 62 F CB -0.149 38.779 39.000 -0.120 0.000 1.070 62 F HN 0.495 nan 8.300 nan 0.000 0.554 63 N N 7.964 126.418 118.700 -0.411 0.000 2.711 63 N HA 0.306 5.043 4.740 -0.005 0.000 0.263 63 N C -2.122 173.184 175.510 -0.340 0.000 1.667 63 N CA -1.432 51.391 53.050 -0.378 0.000 0.785 63 N CB 0.570 38.849 38.487 -0.347 0.000 1.231 63 N HN 0.277 nan 8.380 nan 0.000 0.503 64 P HA -0.054 nan 4.420 nan 0.000 0.225 64 P C 0.701 177.901 177.300 -0.166 0.000 1.148 64 P CA 0.735 63.644 63.100 -0.318 0.000 0.779 64 P CB 0.583 32.017 31.700 -0.442 0.000 0.780 65 L N -0.725 120.427 121.223 -0.119 0.000 2.628 65 L HA 0.165 4.502 4.340 -0.005 0.000 0.229 65 L C 0.413 177.269 176.870 -0.024 0.000 1.137 65 L CA -0.080 54.737 54.840 -0.038 0.000 0.909 65 L CB -0.520 41.546 42.059 0.011 0.000 1.137 65 L HN -0.186 nan 8.230 nan 0.000 0.470 66 S N 0.442 116.121 115.700 -0.035 0.000 3.550 66 S HA -0.189 4.278 4.470 -0.005 0.000 0.372 66 S C 0.261 174.879 174.600 0.029 0.000 0.966 66 S CA 0.930 59.127 58.200 -0.006 0.000 1.229 66 S CB -1.358 61.836 63.200 -0.011 0.000 0.917 66 S HN 0.463 nan 8.310 nan 0.000 0.496 67 K N 0.343 120.788 120.400 0.075 0.000 2.288 67 K HA 0.521 4.838 4.320 -0.005 0.000 0.234 67 K C 0.349 177.009 176.600 0.100 0.000 1.037 67 K CA -0.994 55.328 56.287 0.058 0.000 0.914 67 K CB 1.074 33.579 32.500 0.010 0.000 1.197 67 K HN 0.085 nan 8.250 nan 0.000 0.471 68 K N 0.545 120.925 120.400 -0.034 0.000 2.098 68 K HA 0.134 4.451 4.320 -0.005 0.000 0.244 68 K C -0.302 176.013 176.600 -0.475 0.000 1.014 68 K CA -0.546 55.686 56.287 -0.092 0.000 0.917 68 K CB 0.558 33.025 32.500 -0.054 0.000 1.072 68 K HN 0.446 nan 8.250 nan 0.000 0.477 69 H N -0.783 117.908 119.070 -0.631 0.000 2.790 69 H HA 0.320 4.873 4.556 -0.005 0.000 0.358 69 H C 0.007 175.134 175.328 -0.335 0.000 1.103 69 H CA 1.143 56.758 56.048 -0.721 0.000 1.426 69 H CB 0.639 30.229 29.762 -0.286 0.000 1.424 69 H HN 0.650 nan 8.280 nan 0.000 0.599 70 G N 1.415 109.671 108.800 -0.906 0.000 2.619 70 G HA2 0.473 4.430 3.960 -0.005 0.000 0.305 70 G HA3 0.473 4.430 3.960 -0.005 0.000 0.305 70 G C -0.560 174.053 174.900 -0.478 0.000 1.330 70 G CA -0.488 44.312 45.100 -0.500 0.000 0.789 70 G HN 0.880 nan 8.290 nan 0.000 0.487 71 G N -0.690 107.980 108.800 -0.216 0.000 2.504 71 G HA2 0.574 4.531 3.960 -0.005 0.000 0.288 71 G HA3 0.574 4.531 3.960 -0.005 0.000 0.288 71 G C -0.859 173.988 174.900 -0.088 0.000 1.182 71 G CA -0.912 44.122 45.100 -0.111 0.000 0.894 71 G HN 0.368 nan 8.290 nan 0.000 0.521 72 P HA -0.072 nan 4.420 nan 0.000 0.221 72 P C 0.997 178.283 177.300 -0.023 0.000 1.145 72 P CA 0.919 64.011 63.100 -0.014 0.000 0.795 72 P CB 0.359 32.079 31.700 0.032 0.000 0.775 73 K N -0.350 120.036 120.400 -0.024 0.000 2.404 73 K HA 0.112 4.429 4.320 -0.005 0.000 0.194 73 K C 0.318 176.896 176.600 -0.037 0.000 1.023 73 K CA 0.233 56.506 56.287 -0.024 0.000 1.094 73 K CB -0.114 32.377 32.500 -0.015 0.000 0.841 73 K HN 0.271 nan 8.250 nan 0.000 0.523 74 D N 0.966 121.333 120.400 -0.055 0.000 2.283 74 D HA -0.011 4.627 4.640 -0.005 0.000 0.248 74 D C 1.235 177.495 176.300 -0.066 0.000 1.072 74 D CA -0.050 53.912 54.000 -0.064 0.000 0.929 74 D CB 1.527 42.275 40.800 -0.087 0.000 1.182 74 D HN -0.083 nan 8.370 nan 0.000 0.433 75 E N 0.900 121.065 120.200 -0.058 0.000 2.046 75 E HA -0.183 4.164 4.350 -0.005 0.000 0.190 75 E C 0.160 176.721 176.600 -0.065 0.000 0.982 75 E CA 1.047 57.415 56.400 -0.054 0.000 0.800 75 E CB 0.102 29.776 29.700 -0.042 0.000 0.756 75 E HN 0.353 nan 8.360 nan 0.000 0.449 76 E N 0.803 120.958 120.200 -0.075 0.000 1.963 76 E HA 0.209 4.556 4.350 -0.005 0.000 0.274 76 E C -0.824 175.687 176.600 -0.149 0.000 1.061 76 E CA -0.281 56.065 56.400 -0.092 0.000 0.847 76 E CB 0.003 29.657 29.700 -0.078 0.000 1.083 76 E HN 0.258 nan 8.360 nan 0.000 0.402 77 R N 1.857 122.260 120.500 -0.162 0.000 2.733 77 R HA 0.454 4.791 4.340 -0.005 0.000 0.272 77 R C -0.895 175.310 176.300 -0.159 0.000 1.029 77 R CA -0.964 54.985 56.100 -0.251 0.000 0.888 77 R CB 0.705 30.886 30.300 -0.199 0.000 1.251 77 R HN 0.354 nan 8.270 nan 0.000 0.464 78 H N -0.462 118.548 119.070 -0.100 0.000 2.505 78 H HA 0.171 4.725 4.556 -0.004 0.000 0.351 78 H C 0.957 176.227 175.328 -0.096 0.000 1.151 78 H CA -0.802 55.199 56.048 -0.079 0.000 1.339 78 H CB 1.886 31.649 29.762 0.001 0.000 1.483 78 H HN 0.259 nan 8.280 nan 0.000 0.558 79 V N 2.147 122.052 119.914 -0.015 0.000 2.490 79 V HA -0.186 3.932 4.120 -0.005 0.000 0.250 79 V C 2.199 178.332 176.094 0.066 0.000 1.061 79 V CA 2.318 64.596 62.300 -0.037 0.000 1.064 79 V CB -0.616 31.090 31.823 -0.196 0.000 0.670 79 V HN 1.060 nan 8.190 nan 0.000 0.461 80 G N -0.789 108.068 108.800 0.094 0.000 2.920 80 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.208 80 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.208 80 G C 0.164 175.087 174.900 0.038 0.000 1.159 80 G CA -0.117 45.047 45.100 0.107 0.000 0.784 80 G HN 0.444 nan 8.290 nan 0.000 0.535 81 D N 1.061 121.486 120.400 0.041 0.000 2.455 81 D HA 0.159 4.796 4.640 -0.005 0.000 0.234 81 D C 1.184 177.547 176.300 0.104 0.000 1.224 81 D CA 0.014 54.039 54.000 0.043 0.000 0.999 81 D CB 0.853 41.577 40.800 -0.126 0.000 1.072 81 D HN 0.159 nan 8.370 nan 0.000 0.514 82 L N 1.004 122.340 121.223 0.188 0.000 2.685 82 L HA 0.212 4.550 4.340 -0.005 0.000 0.233 82 L C 1.621 178.622 176.870 0.219 0.000 1.173 82 L CA -0.285 54.659 54.840 0.174 0.000 0.961 82 L CB -0.509 41.642 42.059 0.154 0.000 1.217 82 L HN 0.471 nan 8.230 nan 0.000 0.478 83 G N 1.171 110.109 108.800 0.230 0.000 2.556 83 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.283 83 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.283 83 G C -0.056 174.961 174.900 0.195 0.000 1.177 83 G CA -0.263 44.959 45.100 0.202 0.000 0.978 83 G HN 0.357 nan 8.290 nan 0.000 0.554 84 N N 0.256 119.042 118.700 0.144 0.000 2.319 84 N HA 0.598 5.336 4.740 -0.005 0.000 0.305 84 N C 0.080 175.626 175.510 0.060 0.000 1.103 84 N CA 0.256 53.373 53.050 0.111 0.000 0.815 84 N CB 2.203 40.736 38.487 0.077 0.000 1.288 84 N HN 1.155 nan 8.380 nan 0.000 0.493 85 V N -1.176 118.747 119.914 0.015 0.000 2.732 85 V HA 0.720 4.837 4.120 -0.005 0.000 0.310 85 V C 0.099 176.193 176.094 0.001 0.000 1.053 85 V CA -0.452 61.793 62.300 -0.092 0.000 0.957 85 V CB 1.624 33.253 31.823 -0.323 0.000 1.018 85 V HN 0.546 nan 8.190 nan 0.000 0.452 86 T N 2.960 117.506 114.554 -0.014 0.000 2.815 86 T HA 0.753 5.100 4.350 -0.005 0.000 0.289 86 T C -0.005 174.707 174.700 0.020 0.000 1.000 86 T CA 0.051 62.166 62.100 0.025 0.000 0.958 86 T CB 1.218 70.090 68.868 0.007 0.000 0.944 86 T HN 1.303 nan 8.240 nan 0.000 0.442 87 A N 3.470 126.332 122.820 0.071 0.000 2.309 87 A HA 0.646 4.963 4.320 -0.005 0.000 0.298 87 A C 0.332 177.933 177.584 0.029 0.000 1.165 87 A CA -0.848 51.210 52.037 0.035 0.000 0.821 87 A CB 0.285 19.317 19.000 0.053 0.000 1.102 87 A HN 0.857 nan 8.150 nan 0.000 0.500 88 D N 1.186 121.589 120.400 0.006 0.000 2.447 88 D HA 0.153 4.790 4.640 -0.005 0.000 0.265 88 D C 0.825 177.131 176.300 0.010 0.000 1.250 88 D CA -0.462 53.541 54.000 0.005 0.000 1.046 88 D CB 0.407 41.205 40.800 -0.004 0.000 1.095 88 D HN 0.353 nan 8.370 nan 0.000 0.555 89 K N -0.676 119.728 120.400 0.007 0.000 2.442 89 K HA -0.044 4.273 4.320 -0.005 0.000 0.198 89 K C 0.628 177.231 176.600 0.004 0.000 1.042 89 K CA 0.970 57.262 56.287 0.009 0.000 0.958 89 K CB -0.313 32.191 32.500 0.006 0.000 0.766 89 K HN 0.277 nan 8.250 nan 0.000 0.474 90 N N 0.256 118.955 118.700 -0.002 0.000 2.461 90 N HA 0.063 4.801 4.740 -0.005 0.000 0.188 90 N C 0.547 176.051 175.510 -0.011 0.000 1.134 90 N CA 0.982 54.029 53.050 -0.006 0.000 0.878 90 N CB 0.603 39.084 38.487 -0.010 0.000 0.972 90 N HN 0.443 nan 8.380 nan 0.000 0.456 91 G N -0.124 108.671 108.800 -0.008 0.000 2.136 91 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.242 91 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.242 91 G C -0.245 174.630 174.900 -0.042 0.000 0.989 91 G CA 0.120 45.209 45.100 -0.019 0.000 0.682 91 G HN 0.176 nan 8.290 nan 0.000 0.522 92 V N 0.569 120.462 119.914 -0.036 0.000 2.394 92 V HA 0.792 4.909 4.120 -0.005 0.000 0.282 92 V C 0.564 176.625 176.094 -0.055 0.000 1.031 92 V CA -0.141 62.130 62.300 -0.049 0.000 0.881 92 V CB 1.611 33.411 31.823 -0.038 0.000 0.982 92 V HN 1.176 nan 8.190 nan 0.000 0.451 93 A N 6.451 129.221 122.820 -0.084 0.000 2.287 93 A HA 0.784 5.102 4.320 -0.005 0.000 0.317 93 A C -0.658 176.858 177.584 -0.113 0.000 1.220 93 A CA -0.531 51.448 52.037 -0.097 0.000 0.835 93 A CB 0.537 19.456 19.000 -0.135 0.000 1.180 93 A HN 0.607 nan 8.150 nan 0.000 0.500 94 I N 3.569 124.084 120.570 -0.091 0.000 2.325 94 I HA 0.212 4.379 4.170 -0.005 0.000 0.291 94 I C 0.019 176.069 176.117 -0.111 0.000 1.019 94 I CA -0.365 60.883 61.300 -0.086 0.000 1.302 94 I CB 1.094 39.062 38.000 -0.054 0.000 1.401 94 I HN 0.293 nan 8.210 nan 0.000 0.485 95 V N 6.368 126.201 119.914 -0.135 0.000 2.432 95 V HA 0.333 4.450 4.120 -0.005 0.000 0.275 95 V C 0.039 176.087 176.094 -0.078 0.000 1.043 95 V CA -0.221 61.985 62.300 -0.156 0.000 0.925 95 V CB 1.438 33.124 31.823 -0.227 0.000 0.985 95 V HN 0.692 nan 8.190 nan 0.000 0.466 96 D N 5.268 125.638 120.400 -0.049 0.000 2.365 96 D HA 0.436 5.073 4.640 -0.005 0.000 0.235 96 D C -1.218 175.088 176.300 0.009 0.000 1.368 96 D CA -0.154 53.836 54.000 -0.018 0.000 1.001 96 D CB 1.066 41.855 40.800 -0.018 0.000 1.364 96 D HN 0.423 nan 8.370 nan 0.000 0.577 97 I N 2.044 122.634 120.570 0.034 0.000 2.686 97 I HA 0.449 4.616 4.170 -0.005 0.000 0.295 97 I C -0.679 175.477 176.117 0.065 0.000 1.114 97 I CA -1.037 60.303 61.300 0.066 0.000 1.038 97 I CB 2.747 40.826 38.000 0.131 0.000 1.238 97 I HN 0.024 nan 8.210 nan 0.000 0.420 98 V N 3.512 123.462 119.914 0.060 0.000 2.588 98 V HA 0.452 4.569 4.120 -0.005 0.000 0.304 98 V C -1.231 174.899 176.094 0.059 0.000 1.042 98 V CA -0.469 61.865 62.300 0.058 0.000 0.877 98 V CB 2.151 33.996 31.823 0.038 0.000 0.996 98 V HN 0.722 nan 8.190 nan 0.000 0.425 99 D N 4.587 125.028 120.400 0.068 0.000 2.780 99 D HA 0.581 5.218 4.640 -0.005 0.000 0.242 99 D C -1.866 174.450 176.300 0.027 0.000 1.135 99 D CA -1.476 52.556 54.000 0.054 0.000 0.859 99 D CB 3.288 44.138 40.800 0.083 0.000 1.530 99 D HN 0.302 nan 8.370 nan 0.000 0.493 100 P HA 0.066 nan 4.420 nan 0.000 0.240 100 P C 0.873 178.116 177.300 -0.096 0.000 1.190 100 P CA 0.337 63.412 63.100 -0.042 0.000 0.781 100 P CB 0.686 32.358 31.700 -0.046 0.000 0.931 101 L N -0.402 120.770 121.223 -0.084 0.000 2.388 101 L HA 0.217 4.554 4.340 -0.005 0.000 0.209 101 L C 1.692 178.513 176.870 -0.082 0.000 1.061 101 L CA -0.039 54.703 54.840 -0.164 0.000 0.834 101 L CB -0.248 41.743 42.059 -0.112 0.000 1.029 101 L HN -0.115 nan 8.230 nan 0.000 0.473 102 I N -1.354 119.244 120.570 0.047 0.000 3.004 102 I HA 0.377 4.544 4.170 -0.005 0.000 0.287 102 I C 0.339 176.526 176.117 0.116 0.000 1.144 102 I CA -0.174 61.211 61.300 0.141 0.000 1.353 102 I CB 1.175 39.257 38.000 0.136 0.000 1.417 102 I HN 0.063 nan 8.210 nan 0.000 0.602 103 S N 3.693 119.480 115.700 0.144 0.000 2.688 103 S HA 0.539 5.006 4.470 -0.005 0.000 0.275 103 S C -0.316 174.315 174.600 0.052 0.000 1.175 103 S CA -0.956 57.308 58.200 0.107 0.000 0.818 103 S CB 1.575 64.867 63.200 0.153 0.000 1.157 103 S HN 0.722 nan 8.310 nan 0.000 0.482 104 L N 0.816 122.061 121.223 0.037 0.000 2.959 104 L HA 0.497 4.835 4.340 -0.005 0.000 0.259 104 L C 0.438 177.309 176.870 0.003 0.000 1.185 104 L CA 0.001 54.837 54.840 -0.008 0.000 0.998 104 L CB 0.762 42.824 42.059 0.005 0.000 1.337 104 L HN 0.737 nan 8.230 nan 0.000 0.555 105 S N -0.363 115.357 115.700 0.033 0.000 2.562 105 S HA 0.683 5.150 4.470 -0.005 0.000 0.274 105 S C -0.197 174.434 174.600 0.052 0.000 1.160 105 S CA 0.258 58.475 58.200 0.030 0.000 0.933 105 S CB 1.508 64.726 63.200 0.029 0.000 1.100 105 S HN 0.513 nan 8.310 nan 0.000 0.468 106 G N 4.026 112.844 108.800 0.029 0.000 2.545 106 G HA2 -0.190 3.768 3.960 -0.005 0.000 0.216 106 G HA3 -0.190 3.768 3.960 -0.005 0.000 0.216 106 G C 0.410 175.313 174.900 0.004 0.000 1.314 106 G CA 0.848 45.965 45.100 0.027 0.000 0.906 106 G HN 1.040 nan 8.290 nan 0.000 0.563 107 E N -0.724 119.445 120.200 -0.052 0.000 2.086 107 E HA -0.174 4.173 4.350 -0.005 0.000 0.200 107 E C 1.932 178.379 176.600 -0.255 0.000 1.012 107 E CA 2.885 59.152 56.400 -0.222 0.000 0.812 107 E CB -0.319 29.117 29.700 -0.439 0.000 0.743 107 E HN 0.613 nan 8.360 nan 0.000 0.453 108 Y N 0.257 120.638 120.300 0.135 0.000 2.470 108 Y HA 0.310 4.858 4.550 -0.004 0.000 0.284 108 Y C 0.736 176.768 175.900 0.221 0.000 1.188 108 Y CA 0.208 58.442 58.100 0.224 0.000 1.269 108 Y CB 0.012 38.540 38.460 0.114 0.000 1.094 108 Y HN -0.108 nan 8.280 nan 0.000 0.518 109 S N 1.474 117.268 115.700 0.157 0.000 2.537 109 S HA 0.083 4.550 4.470 -0.005 0.000 0.286 109 S C 1.203 175.704 174.600 -0.165 0.000 1.299 109 S CA -0.355 57.852 58.200 0.011 0.000 1.067 109 S CB 0.056 63.234 63.200 -0.036 0.000 0.864 109 S HN 0.504 nan 8.310 nan 0.000 0.494 110 I N 3.260 123.710 120.570 -0.200 0.000 3.956 110 I HA 0.371 4.539 4.170 -0.005 0.000 0.333 110 I C -0.124 175.789 176.117 -0.338 0.000 1.302 110 I CA -0.519 60.569 61.300 -0.354 0.000 1.122 110 I CB 0.018 37.834 38.000 -0.305 0.000 1.013 110 I HN 0.373 nan 8.210 nan 0.000 0.405 111 I N 3.656 124.074 120.570 -0.252 0.000 2.683 111 I HA 0.118 4.285 4.170 -0.005 0.000 0.286 111 I C 1.539 177.551 176.117 -0.175 0.000 1.175 111 I CA 1.357 62.539 61.300 -0.197 0.000 1.429 111 I CB -0.030 37.896 38.000 -0.124 0.000 1.371 111 I HN 0.606 nan 8.210 nan 0.000 0.569 112 G N 6.099 114.815 108.800 -0.141 0.000 2.176 112 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.253 112 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.253 112 G C 0.588 175.419 174.900 -0.115 0.000 0.979 112 G CA -0.119 44.919 45.100 -0.103 0.000 0.641 112 G HN 0.596 nan 8.290 nan 0.000 0.530 113 R N -0.582 119.810 120.500 -0.178 0.000 2.843 113 R HA 0.719 5.056 4.340 -0.005 0.000 0.232 113 R C -0.447 175.792 176.300 -0.101 0.000 1.305 113 R CA -0.287 55.706 56.100 -0.178 0.000 1.096 113 R CB 0.681 30.772 30.300 -0.350 0.000 1.455 113 R HN 0.120 nan 8.270 nan 0.000 0.520 114 T N 1.220 115.746 114.554 -0.047 0.000 2.829 114 T HA 0.353 4.701 4.350 -0.005 0.000 0.280 114 T C -0.753 173.957 174.700 0.016 0.000 0.999 114 T CA -0.570 61.527 62.100 -0.005 0.000 0.983 114 T CB 1.351 70.232 68.868 0.022 0.000 0.968 114 T HN 0.183 nan 8.240 nan 0.000 0.446 115 M N 3.987 123.590 119.600 0.005 0.000 2.209 115 M HA 0.587 5.064 4.480 -0.005 0.000 0.355 115 M C -1.255 175.037 176.300 -0.013 0.000 1.171 115 M CA -0.655 54.640 55.300 -0.009 0.000 1.069 115 M CB 0.785 33.420 32.600 0.060 0.000 1.622 115 M HN 0.367 nan 8.290 nan 0.000 0.459 116 V N 4.730 124.631 119.914 -0.022 0.000 2.735 116 V HA 0.700 4.817 4.120 -0.005 0.000 0.310 116 V C -1.303 174.817 176.094 0.043 0.000 1.061 116 V CA -0.945 61.309 62.300 -0.076 0.000 0.913 116 V CB 2.171 33.798 31.823 -0.326 0.000 1.005 116 V HN 0.618 nan 8.190 nan 0.000 0.428 117 V N 4.234 124.158 119.914 0.018 0.000 2.448 117 V HA 0.572 4.689 4.120 -0.005 0.000 0.295 117 V C -0.407 175.672 176.094 -0.025 0.000 1.025 117 V CA -0.261 62.122 62.300 0.137 0.000 0.859 117 V CB 1.398 33.301 31.823 0.133 0.000 0.988 117 V HN 0.921 nan 8.190 nan 0.000 0.431 118 H N 3.509 122.673 119.070 0.157 0.000 2.495 118 H HA 0.280 4.834 4.556 -0.004 0.000 0.350 118 H C 0.659 176.137 175.328 0.250 0.000 1.202 118 H CA 0.163 56.318 56.048 0.177 0.000 1.322 118 H CB 1.923 31.802 29.762 0.194 0.000 1.544 118 H HN 0.833 nan 8.280 nan 0.000 0.565 119 E N 0.966 121.366 120.200 0.332 0.000 2.106 119 E HA -0.068 4.279 4.350 -0.005 0.000 0.192 119 E C -0.309 176.427 176.600 0.227 0.000 0.984 119 E CA 1.023 57.595 56.400 0.286 0.000 0.806 119 E CB 0.409 30.213 29.700 0.174 0.000 0.750 119 E HN 0.414 nan 8.360 nan 0.000 0.458 120 K N 0.085 120.577 120.400 0.153 0.000 2.346 120 K HA 0.416 4.733 4.320 -0.005 0.000 0.238 120 K C -2.698 173.894 176.600 -0.013 0.000 1.039 120 K CA -2.375 53.913 56.287 0.003 0.000 0.861 120 K CB 1.653 34.169 32.500 0.027 0.000 1.278 120 K HN -0.179 nan 8.250 nan 0.000 0.460 121 P HA -0.034 nan 4.420 nan 0.000 0.272 121 P C -1.140 176.190 177.300 0.050 0.000 1.223 121 P CA -0.046 63.044 63.100 -0.017 0.000 0.784 121 P CB 0.424 32.105 31.700 -0.033 0.000 0.923 122 D N 1.560 122.022 120.400 0.103 0.000 2.280 122 D HA 0.025 4.663 4.640 -0.005 0.000 0.243 122 D C 0.218 176.602 176.300 0.141 0.000 1.129 122 D CA -0.293 53.814 54.000 0.178 0.000 0.848 122 D CB 0.482 41.480 40.800 0.330 0.000 1.107 122 D HN 0.296 nan 8.370 nan 0.000 0.471 123 D N 3.822 124.293 120.400 0.118 0.000 2.324 123 D HA -0.045 4.592 4.640 -0.005 0.000 0.235 123 D C 1.041 177.400 176.300 0.099 0.000 1.095 123 D CA -0.175 53.876 54.000 0.085 0.000 0.871 123 D CB -0.641 40.191 40.800 0.054 0.000 0.906 123 D HN 0.550 nan 8.370 nan 0.000 0.522 124 L N -1.069 120.248 121.223 0.156 0.000 3.843 124 L HA -0.240 4.097 4.340 -0.005 0.000 0.411 124 L C 1.337 178.235 176.870 0.046 0.000 1.205 124 L CA 0.205 55.094 54.840 0.081 0.000 0.945 124 L CB -2.279 39.797 42.059 0.028 0.000 1.929 124 L HN 0.437 nan 8.230 nan 0.000 0.934 125 G N -0.269 108.639 108.800 0.180 0.000 2.155 125 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.257 125 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.257 125 G C 0.731 175.657 174.900 0.044 0.000 0.983 125 G CA 0.686 45.860 45.100 0.124 0.000 0.676 125 G HN 0.583 nan 8.290 nan 0.000 0.528 126 R N -0.089 120.435 120.500 0.039 0.000 2.468 126 R HA 0.317 4.654 4.340 -0.005 0.000 0.280 126 R C 2.377 178.688 176.300 0.018 0.000 0.963 126 R CA 0.430 56.541 56.100 0.018 0.000 1.083 126 R CB 0.291 30.598 30.300 0.012 0.000 1.200 126 R HN 0.271 nan 8.270 nan 0.000 0.541 127 G N 0.132 108.946 108.800 0.023 0.000 2.484 127 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.218 127 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.218 127 G C 1.087 175.993 174.900 0.009 0.000 1.130 127 G CA 0.714 45.823 45.100 0.016 0.000 0.784 127 G HN 0.442 nan 8.290 nan 0.000 0.543 128 G N -0.246 108.558 108.800 0.007 0.000 2.176 128 G HA2 -0.268 3.690 3.960 -0.005 0.000 0.253 128 G HA3 -0.268 3.690 3.960 -0.005 0.000 0.253 128 G C 0.204 175.105 174.900 0.002 0.000 0.979 128 G CA 0.479 45.582 45.100 0.004 0.000 0.641 128 G HN 1.023 nan 8.290 nan 0.000 0.530 129 N N -0.406 118.295 118.700 0.001 0.000 2.531 129 N HA 0.495 5.232 4.740 -0.005 0.000 0.290 129 N C 0.756 176.264 175.510 -0.004 0.000 1.257 129 N CA -0.421 52.629 53.050 -0.001 0.000 0.863 129 N CB 0.894 39.380 38.487 -0.002 0.000 1.320 129 N HN 0.113 nan 8.380 nan 0.000 0.538 130 E N -0.395 119.802 120.200 -0.005 0.000 2.077 130 E HA -0.270 4.077 4.350 -0.005 0.000 0.193 130 E C 0.795 177.386 176.600 -0.016 0.000 0.989 130 E CA 1.203 57.598 56.400 -0.007 0.000 0.800 130 E CB 0.083 29.779 29.700 -0.006 0.000 0.746 130 E HN 0.659 nan 8.360 nan 0.000 0.452 131 E N 0.383 120.570 120.200 -0.021 0.000 2.160 131 E HA -0.176 4.171 4.350 -0.005 0.000 0.195 131 E C 1.914 178.479 176.600 -0.059 0.000 0.991 131 E CA 1.309 57.685 56.400 -0.040 0.000 0.810 131 E CB -0.422 29.259 29.700 -0.032 0.000 0.742 131 E HN 0.127 nan 8.360 nan 0.000 0.466 132 S N -1.048 114.634 115.700 -0.030 0.000 2.383 132 S HA -0.168 4.299 4.470 -0.005 0.000 0.229 132 S C 1.950 176.555 174.600 0.008 0.000 1.030 132 S CA 1.982 60.174 58.200 -0.013 0.000 1.002 132 S CB -0.698 62.511 63.200 0.016 0.000 0.829 132 S HN 0.615 nan 8.310 nan 0.000 0.467 133 T N -1.646 112.911 114.554 0.006 0.000 3.113 133 T HA 0.162 4.509 4.350 -0.005 0.000 0.263 133 T C 1.381 176.105 174.700 0.041 0.000 1.143 133 T CA 0.623 62.739 62.100 0.026 0.000 1.090 133 T CB -0.097 68.777 68.868 0.010 0.000 0.922 133 T HN 0.436 nan 8.240 nan 0.000 0.521 134 K N 0.585 120.965 120.400 -0.033 0.000 2.312 134 K HA 0.132 4.449 4.320 -0.005 0.000 0.206 134 K C 2.032 178.440 176.600 -0.320 0.000 1.121 134 K CA 1.064 57.312 56.287 -0.066 0.000 0.923 134 K CB 0.514 32.955 32.500 -0.098 0.000 1.162 134 K HN 0.444 nan 8.250 nan 0.000 0.478 135 T N -3.169 111.106 114.554 -0.464 0.000 3.058 135 T HA 0.232 4.579 4.350 -0.005 0.000 0.278 135 T C 1.131 175.415 174.700 -0.693 0.000 0.974 135 T CA 0.361 62.061 62.100 -0.667 0.000 0.893 135 T CB 1.026 69.685 68.868 -0.349 0.000 1.138 135 T HN 0.314 nan 8.240 nan 0.000 0.529 136 G N 2.491 110.954 108.800 -0.562 0.000 2.168 136 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.257 136 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.257 136 G C 0.354 175.218 174.900 -0.059 0.000 0.997 136 G CA 0.191 45.200 45.100 -0.151 0.000 0.708 136 G HN 0.795 nan 8.290 nan 0.000 0.520 137 N N -2.320 116.325 118.700 -0.092 0.000 2.725 137 N HA -0.223 4.515 4.740 -0.005 0.000 0.249 137 N C 1.497 176.998 175.510 -0.016 0.000 1.103 137 N CA 1.419 54.447 53.050 -0.038 0.000 0.707 137 N CB -1.095 37.386 38.487 -0.010 0.000 1.043 137 N HN 1.426 nan 8.380 nan 0.000 0.553 138 A N -0.059 122.732 122.820 -0.049 0.000 2.209 138 A HA 0.441 4.759 4.320 -0.005 0.000 0.212 138 A C 1.753 179.380 177.584 0.071 0.000 1.158 138 A CA 1.419 53.441 52.037 -0.026 0.000 0.742 138 A CB -0.461 18.439 19.000 -0.167 0.000 0.790 138 A HN 1.088 nan 8.150 nan 0.000 0.472 139 G N -0.417 108.431 108.800 0.080 0.000 2.562 139 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.250 139 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.250 139 G C 0.428 175.517 174.900 0.315 0.000 1.269 139 G CA 0.481 45.678 45.100 0.161 0.000 0.919 139 G HN 1.800 nan 8.290 nan 0.000 0.574 140 S N -0.314 115.519 115.700 0.223 0.000 2.580 140 S HA 0.479 4.946 4.470 -0.005 0.000 0.266 140 S C 0.493 175.181 174.600 0.146 0.000 1.354 140 S CA 0.677 58.984 58.200 0.177 0.000 1.008 140 S CB 0.744 64.001 63.200 0.095 0.000 0.898 140 S HN 0.837 nan 8.310 nan 0.000 0.555 141 R N 1.526 122.017 120.500 -0.015 0.000 2.215 141 R HA 0.363 4.700 4.340 -0.005 0.000 0.337 141 R C 0.610 176.846 176.300 -0.107 0.000 1.010 141 R CA -0.344 55.629 56.100 -0.212 0.000 0.871 141 R CB 0.450 30.601 30.300 -0.248 0.000 1.134 141 R HN 0.627 nan 8.270 nan 0.000 0.477 142 L N 1.346 122.517 121.223 -0.087 0.000 2.109 142 L HA 0.108 4.445 4.340 -0.005 0.000 0.207 142 L C 0.852 177.688 176.870 -0.057 0.000 1.086 142 L CA 0.819 55.632 54.840 -0.045 0.000 0.760 142 L CB -0.029 42.013 42.059 -0.028 0.000 0.910 142 L HN 0.630 nan 8.230 nan 0.000 0.437 143 A N -1.239 121.537 122.820 -0.073 0.000 2.604 143 A HA 0.597 4.914 4.320 -0.005 0.000 0.295 143 A C -1.100 176.449 177.584 -0.059 0.000 1.067 143 A CA -0.569 51.435 52.037 -0.054 0.000 0.683 143 A CB 1.238 20.215 19.000 -0.038 0.000 1.281 143 A HN 0.254 nan 8.150 nan 0.000 0.407 144 c N -0.796 117.777 118.600 -0.044 0.000 3.321 144 c HA 1.063 5.630 4.570 -0.005 0.000 0.329 144 c C 0.082 174.164 174.090 -0.015 0.000 1.394 144 c CA -0.084 56.221 56.329 -0.040 0.000 1.291 144 c CB 1.228 43.685 42.510 -0.087 0.000 1.606 144 c HN 2.474 nan 8.230 nan 0.000 0.463 145 G N -0.142 108.656 108.800 -0.002 0.000 2.673 145 G HA2 0.609 4.566 3.960 -0.005 0.000 0.292 145 G HA3 0.609 4.566 3.960 -0.005 0.000 0.292 145 G C -1.717 173.187 174.900 0.006 0.000 1.450 145 G CA -0.471 44.633 45.100 0.006 0.000 0.837 145 G HN 1.235 nan 8.290 nan 0.000 0.505 146 V N 1.477 121.391 119.914 0.001 0.000 2.546 146 V HA 0.311 4.428 4.120 -0.005 0.000 0.284 146 V C 0.565 176.650 176.094 -0.015 0.000 1.050 146 V CA -0.366 61.927 62.300 -0.012 0.000 0.981 146 V CB 1.326 33.142 31.823 -0.011 0.000 0.990 146 V HN 0.549 nan 8.190 nan 0.000 0.474 147 I N 4.405 124.943 120.570 -0.054 0.000 2.379 147 I HA 0.413 4.581 4.170 -0.005 0.000 0.290 147 I C 0.962 177.035 176.117 -0.073 0.000 1.063 147 I CA 0.548 61.799 61.300 -0.082 0.000 1.351 147 I CB 0.630 38.479 38.000 -0.252 0.000 1.410 147 I HN 0.741 nan 8.210 nan 0.000 0.505 148 G N 6.525 115.312 108.800 -0.022 0.000 2.489 148 G HA2 0.668 4.625 3.960 -0.005 0.000 0.327 148 G HA3 0.668 4.625 3.960 -0.005 0.000 0.327 148 G C -0.440 174.463 174.900 0.005 0.000 1.189 148 G CA -0.841 44.252 45.100 -0.013 0.000 0.962 148 G HN 0.466 nan 8.290 nan 0.000 0.486 149 I N 1.133 121.704 120.570 0.003 0.000 2.556 149 I HA 0.337 4.504 4.170 -0.005 0.000 0.284 149 I C 0.888 177.030 176.117 0.041 0.000 1.114 149 I CA 0.060 61.371 61.300 0.018 0.000 1.418 149 I CB 1.079 39.084 38.000 0.008 0.000 1.394 149 I HN 0.487 nan 8.210 nan 0.000 0.552 150 A N 6.806 129.663 122.820 0.063 0.000 2.322 150 A HA 0.563 4.880 4.320 -0.005 0.000 0.327 150 A C -0.199 177.421 177.584 0.061 0.000 1.134 150 A CA -0.773 51.310 52.037 0.076 0.000 0.831 150 A CB 1.266 20.340 19.000 0.122 0.000 1.288 150 A HN 0.733 nan 8.150 nan 0.000 0.472 151 K N 0.000 120.433 120.400 0.055 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 151 K CA 0.000 56.311 56.287 0.041 0.000 0.838 151 K CB 0.000 32.520 32.500 0.033 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543