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 3ltv_1_F DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGcTSA GPHFNPHSKK HGGPADEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.017 19.000 0.027 0.000 0.831 2 M N 2.227 121.851 119.600 0.041 0.000 2.300 2 M HA 0.514 4.994 4.480 -0.000 0.000 0.348 2 M C 0.048 176.387 176.300 0.065 0.000 1.151 2 M CA 0.170 55.496 55.300 0.044 0.000 1.046 2 M CB 1.868 34.490 32.600 0.036 0.000 1.647 2 M HN 0.589 nan 8.290 nan 0.000 0.451 3 K N 1.442 121.883 120.400 0.069 0.000 2.385 3 K HA 0.914 5.234 4.320 -0.000 0.000 0.248 3 K C -1.348 175.319 176.600 0.112 0.000 0.955 3 K CA -0.809 55.542 56.287 0.107 0.000 0.816 3 K CB 2.608 35.169 32.500 0.101 0.000 1.250 3 K HN 0.776 nan 8.250 nan 0.000 0.434 4 A N 1.005 123.939 122.820 0.190 0.000 2.593 4 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 4 A C -1.724 176.055 177.584 0.326 0.000 1.126 4 A CA -0.699 51.437 52.037 0.166 0.000 0.695 4 A CB 2.044 21.024 19.000 -0.033 0.000 1.290 4 A HN 0.400 nan 8.150 nan 0.000 0.414 5 V N -0.962 119.089 119.914 0.229 0.000 3.147 5 V HA 0.663 4.783 4.120 -0.000 0.000 0.299 5 V C -1.587 174.587 176.094 0.133 0.000 1.302 5 V CA -0.148 62.251 62.300 0.164 0.000 1.015 5 V CB 1.743 33.588 31.823 0.038 0.000 1.086 5 V HN 1.889 nan 8.190 nan 0.000 0.437 6 C N 5.307 124.668 119.300 0.101 0.000 2.701 6 C HA 0.800 5.260 4.460 -0.000 0.000 0.336 6 C C -1.143 173.856 174.990 0.015 0.000 1.123 6 C CA -0.259 58.814 59.018 0.091 0.000 1.326 6 C CB 0.986 28.857 27.740 0.219 0.000 1.833 6 C HN 0.852 nan 8.230 nan 0.000 0.473 7 V N 7.117 127.034 119.914 0.005 0.000 2.357 7 V HA 0.429 4.549 4.120 -0.000 0.000 0.284 7 V C -0.128 175.969 176.094 0.004 0.000 1.018 7 V CA -0.239 62.057 62.300 -0.005 0.000 0.841 7 V CB 1.339 33.157 31.823 -0.009 0.000 0.991 7 V HN 0.749 nan 8.190 nan 0.000 0.437 8 L N 6.513 127.741 121.223 0.008 0.000 2.276 8 L HA 0.644 4.984 4.340 -0.000 0.000 0.286 8 L C 0.101 176.967 176.870 -0.007 0.000 1.061 8 L CA -0.224 54.620 54.840 0.006 0.000 0.807 8 L CB 0.673 42.749 42.059 0.027 0.000 1.177 8 L HN 0.435 nan 8.230 nan 0.000 0.429 9 K N 2.191 122.582 120.400 -0.015 0.000 2.508 9 K HA 0.816 5.136 4.320 -0.000 0.000 0.260 9 K C -0.309 176.276 176.600 -0.026 0.000 0.949 9 K CA -0.634 55.642 56.287 -0.018 0.000 0.834 9 K CB 2.641 35.132 32.500 -0.015 0.000 1.365 9 K HN 0.725 nan 8.250 nan 0.000 0.437 10 G N 0.042 108.826 108.800 -0.026 0.000 2.911 10 G HA2 0.213 4.173 3.960 -0.000 0.000 0.299 10 G HA3 0.213 4.173 3.960 -0.000 0.000 0.299 10 G C -0.340 174.547 174.900 -0.022 0.000 1.283 10 G CA -0.334 44.748 45.100 -0.029 0.000 0.805 10 G HN 0.375 nan 8.290 nan 0.000 0.548 11 D N -0.283 120.105 120.400 -0.020 0.000 2.183 11 D HA 0.077 4.716 4.640 -0.000 0.000 0.203 11 D C 1.692 177.985 176.300 -0.011 0.000 0.969 11 D CA 1.335 55.327 54.000 -0.014 0.000 0.842 11 D CB 0.083 40.876 40.800 -0.011 0.000 0.957 11 D HN 0.387 nan 8.370 nan 0.000 0.484 12 G N 0.512 109.304 108.800 -0.013 0.000 2.773 12 G HA2 0.273 4.233 3.960 -0.000 0.000 0.186 12 G HA3 0.273 4.233 3.960 -0.000 0.000 0.186 12 G C -1.700 173.192 174.900 -0.014 0.000 1.411 12 G CA -0.409 44.685 45.100 -0.011 0.000 1.054 12 G HN -0.033 nan 8.290 nan 0.000 0.579 13 P HA 0.191 nan 4.420 nan 0.000 0.245 13 P C 0.050 177.335 177.300 -0.025 0.000 1.206 13 P CA -0.060 63.030 63.100 -0.017 0.000 0.781 13 P CB 0.286 31.977 31.700 -0.014 0.000 0.994 14 V N 2.299 122.193 119.914 -0.032 0.000 2.530 14 V HA 0.258 4.378 4.120 -0.000 0.000 0.282 14 V C 0.406 176.479 176.094 -0.034 0.000 1.048 14 V CA 0.085 62.358 62.300 -0.045 0.000 0.997 14 V CB 0.524 32.308 31.823 -0.065 0.000 0.987 14 V HN 0.215 nan 8.190 nan 0.000 0.477 15 Q N 3.918 123.699 119.800 -0.033 0.000 2.575 15 Q HA 0.829 5.169 4.340 -0.000 0.000 0.290 15 Q C -0.562 175.426 176.000 -0.020 0.000 0.963 15 Q CA -0.623 55.167 55.803 -0.022 0.000 0.783 15 Q CB 2.612 31.340 28.738 -0.017 0.000 1.467 15 Q HN 0.870 nan 8.270 nan 0.000 0.402 16 G N -0.097 108.696 108.800 -0.011 0.000 2.340 16 G HA2 0.531 4.491 3.960 -0.000 0.000 0.299 16 G HA3 0.531 4.491 3.960 -0.000 0.000 0.299 16 G C -1.629 173.264 174.900 -0.011 0.000 1.291 16 G CA -0.268 44.826 45.100 -0.011 0.000 0.841 16 G HN 0.582 nan 8.290 nan 0.000 0.500 17 T N 0.769 115.309 114.554 -0.023 0.000 3.172 17 T HA 0.554 4.904 4.350 -0.000 0.000 0.320 17 T C -0.944 173.684 174.700 -0.120 0.000 1.085 17 T CA -0.368 61.690 62.100 -0.071 0.000 1.052 17 T CB 1.075 69.914 68.868 -0.049 0.000 1.107 17 T HN 0.505 nan 8.240 nan 0.000 0.458 18 I N 3.512 123.967 120.570 -0.192 0.000 2.509 18 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 18 I C -0.216 175.639 176.117 -0.436 0.000 1.020 18 I CA -0.755 60.398 61.300 -0.243 0.000 1.088 18 I CB 1.978 39.879 38.000 -0.165 0.000 1.267 18 I HN 0.645 nan 8.210 nan 0.000 0.430 19 H N 5.766 124.708 119.070 -0.214 0.000 2.466 19 H HA 0.483 5.039 4.556 -0.000 0.000 0.338 19 H C -1.154 174.041 175.328 -0.221 0.000 1.091 19 H CA -0.307 55.685 56.048 -0.094 0.000 1.207 19 H CB 1.892 31.638 29.762 -0.027 0.000 1.466 19 H HN 0.300 nan 8.280 nan 0.000 0.493 20 F N 1.013 121.041 119.950 0.130 0.000 2.480 20 F HA 0.325 4.852 4.527 -0.000 0.000 0.329 20 F C 0.506 176.358 175.800 0.086 0.000 1.091 20 F CA -0.652 57.404 58.000 0.094 0.000 0.972 20 F CB 2.137 41.172 39.000 0.059 0.000 1.150 20 F HN 0.460 nan 8.300 nan 0.000 0.467 21 E N 2.468 122.810 120.200 0.237 0.000 2.291 21 E HA 0.262 4.612 4.350 -0.000 0.000 0.276 21 E C -1.774 174.902 176.600 0.126 0.000 0.896 21 E CA -0.697 55.795 56.400 0.153 0.000 0.774 21 E CB 1.842 31.602 29.700 0.101 0.000 1.227 21 E HN 0.716 nan 8.360 nan 0.000 0.413 22 Q N 4.206 124.068 119.800 0.103 0.000 2.304 22 Q HA 0.240 4.580 4.340 -0.000 0.000 0.270 22 Q C 0.107 176.143 176.000 0.061 0.000 1.035 22 Q CA -0.425 55.428 55.803 0.083 0.000 0.781 22 Q CB 1.595 30.382 28.738 0.083 0.000 1.261 22 Q HN 0.632 nan 8.270 nan 0.000 0.444 23 K N 2.473 122.904 120.400 0.051 0.000 2.155 23 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 23 K C -0.265 176.355 176.600 0.033 0.000 1.052 23 K CA 1.344 57.654 56.287 0.039 0.000 0.948 23 K CB 0.303 32.823 32.500 0.033 0.000 0.728 23 K HN 0.502 nan 8.250 nan 0.000 0.448 24 A N -0.884 121.957 122.820 0.035 0.000 2.586 24 A HA 0.362 4.681 4.320 -0.000 0.000 0.291 24 A C 0.486 178.087 177.584 0.030 0.000 1.062 24 A CA -0.295 51.759 52.037 0.028 0.000 0.666 24 A CB 0.785 19.799 19.000 0.023 0.000 1.281 24 A HN 0.056 nan 8.150 nan 0.000 0.421 25 S N -0.021 115.694 115.700 0.024 0.000 2.265 25 S HA -0.262 4.208 4.470 -0.000 0.000 0.368 25 S C 1.547 176.164 174.600 0.029 0.000 1.046 25 S CA 2.799 61.013 58.200 0.023 0.000 2.010 25 S CB -0.594 62.615 63.200 0.015 0.000 1.582 25 S HN 1.930 nan 8.310 nan 0.000 0.486 26 G N 1.797 110.611 108.800 0.025 0.000 3.591 26 G HA2 0.341 4.301 3.960 -0.000 0.000 0.282 26 G HA3 0.341 4.301 3.960 -0.000 0.000 0.282 26 G C -0.184 174.740 174.900 0.041 0.000 1.238 26 G CA -0.235 44.883 45.100 0.030 0.000 0.993 26 G HN 0.482 nan 8.290 nan 0.000 0.542 27 E N 0.634 120.860 120.200 0.044 0.000 2.250 27 E HA 0.269 4.619 4.350 -0.000 0.000 0.265 27 E C -2.419 174.217 176.600 0.061 0.000 1.033 27 E CA -2.007 54.420 56.400 0.046 0.000 0.888 27 E CB 1.164 30.887 29.700 0.039 0.000 1.151 27 E HN -0.001 nan 8.360 nan 0.000 0.412 28 P HA -0.049 nan 4.420 nan 0.000 0.267 28 P C -0.815 176.536 177.300 0.086 0.000 1.200 28 P CA 0.099 63.242 63.100 0.072 0.000 0.772 28 P CB 0.419 32.155 31.700 0.059 0.000 0.855 29 V N 3.741 123.721 119.914 0.109 0.000 2.394 29 V HA 0.180 4.300 4.120 -0.000 0.000 0.282 29 V C 0.286 176.459 176.094 0.132 0.000 1.031 29 V CA -0.521 61.864 62.300 0.141 0.000 0.881 29 V CB 1.694 33.633 31.823 0.194 0.000 0.982 29 V HN 0.214 nan 8.190 nan 0.000 0.451 30 V N 6.878 126.861 119.914 0.115 0.000 2.407 30 V HA 0.426 4.546 4.120 -0.000 0.000 0.278 30 V C -0.136 175.988 176.094 0.051 0.000 1.037 30 V CA -0.373 61.971 62.300 0.074 0.000 0.900 30 V CB 1.347 33.201 31.823 0.051 0.000 0.983 30 V HN 0.589 nan 8.190 nan 0.000 0.459 31 L N 4.926 126.150 121.223 0.002 0.000 2.331 31 L HA 0.862 5.202 4.340 -0.000 0.000 0.275 31 L C 0.136 176.951 176.870 -0.092 0.000 1.022 31 L CA 0.390 55.154 54.840 -0.126 0.000 0.812 31 L CB 2.150 44.132 42.059 -0.129 0.000 1.257 31 L HN 0.898 nan 8.230 nan 0.000 0.435 32 S N 0.111 115.740 115.700 -0.118 0.000 2.578 32 S HA 0.958 5.428 4.470 -0.000 0.000 0.272 32 S C -0.589 174.004 174.600 -0.012 0.000 1.145 32 S CA -0.169 57.997 58.200 -0.056 0.000 0.835 32 S CB 1.608 64.794 63.200 -0.023 0.000 1.104 32 S HN 1.324 nan 8.310 nan 0.000 0.458 33 G N 0.268 109.068 108.800 0.001 0.000 2.339 33 G HA2 0.400 4.360 3.960 -0.000 0.000 0.275 33 G HA3 0.400 4.360 3.960 -0.000 0.000 0.275 33 G C -2.112 172.777 174.900 -0.018 0.000 1.323 33 G CA -0.210 44.918 45.100 0.047 0.000 0.927 33 G HN 0.993 nan 8.290 nan 0.000 0.486 34 Q N -0.558 119.233 119.800 -0.016 0.000 2.315 34 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 34 Q C -1.262 174.711 176.000 -0.044 0.000 1.053 34 Q CA -0.866 54.915 55.803 -0.038 0.000 0.817 34 Q CB 1.983 30.710 28.738 -0.019 0.000 1.326 34 Q HN 0.657 nan 8.270 nan 0.000 0.423 35 I N 1.914 122.444 120.570 -0.066 0.000 2.603 35 I HA 0.585 4.755 4.170 -0.000 0.000 0.300 35 I C 0.027 176.107 176.117 -0.061 0.000 1.017 35 I CA -0.811 60.452 61.300 -0.062 0.000 1.098 35 I CB 2.192 40.141 38.000 -0.085 0.000 1.279 35 I HN 0.749 nan 8.210 nan 0.000 0.437 36 T N -0.782 113.740 114.554 -0.053 0.000 2.864 36 T HA 0.652 5.002 4.350 -0.000 0.000 0.289 36 T C 0.587 175.255 174.700 -0.053 0.000 1.082 36 T CA -0.172 61.900 62.100 -0.046 0.000 1.009 36 T CB 1.627 70.478 68.868 -0.029 0.000 1.234 36 T HN 1.176 nan 8.240 nan 0.000 0.526 37 G N 0.061 108.836 108.800 -0.042 0.000 2.143 37 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.248 37 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.248 37 G C -0.157 174.709 174.900 -0.058 0.000 0.991 37 G CA 0.398 45.473 45.100 -0.041 0.000 0.689 37 G HN 0.855 nan 8.290 nan 0.000 0.522 38 L N 0.933 122.110 121.223 -0.077 0.000 2.352 38 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 38 L C 1.421 178.290 176.870 -0.001 0.000 1.034 38 L CA -0.510 54.256 54.840 -0.122 0.000 0.806 38 L CB 1.430 43.332 42.059 -0.262 0.000 1.244 38 L HN 0.315 nan 8.230 nan 0.000 0.447 39 T N -1.747 112.862 114.554 0.093 0.000 2.926 39 T HA 0.096 4.446 4.350 -0.000 0.000 0.307 39 T C -0.013 174.808 174.700 0.202 0.000 1.059 39 T CA -0.701 61.493 62.100 0.157 0.000 1.122 39 T CB 0.937 69.919 68.868 0.191 0.000 0.972 39 T HN 0.637 nan 8.240 nan 0.000 0.545 40 E N 1.036 121.298 120.200 0.104 0.000 2.415 40 E HA 0.416 4.766 4.350 -0.000 0.000 0.262 40 E C 0.764 177.408 176.600 0.072 0.000 1.038 40 E CA 0.553 57.000 56.400 0.078 0.000 0.921 40 E CB -0.396 29.327 29.700 0.038 0.000 0.950 40 E HN 1.161 nan 8.360 nan 0.000 0.438 41 G N 2.406 111.237 108.800 0.053 0.000 2.362 41 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.517 41 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.517 41 G C -1.144 173.739 174.900 -0.027 0.000 1.256 41 G CA -0.638 44.454 45.100 -0.012 0.000 1.027 41 G HN 0.599 nan 8.290 nan 0.000 0.491 42 Q N 0.279 120.004 119.800 -0.126 0.000 2.243 42 Q HA 0.543 4.883 4.340 -0.000 0.000 0.252 42 Q C -0.682 175.143 176.000 -0.292 0.000 0.909 42 Q CA -0.423 55.315 55.803 -0.108 0.000 0.922 42 Q CB 1.040 29.742 28.738 -0.059 0.000 1.215 42 Q HN 0.552 nan 8.270 nan 0.000 0.427 43 H N 0.654 119.739 119.070 0.025 0.000 2.609 43 H HA 0.225 4.781 4.556 0.000 0.000 0.344 43 H C -0.072 175.316 175.328 0.099 0.000 1.040 43 H CA -0.669 55.422 56.048 0.073 0.000 1.216 43 H CB 1.715 31.521 29.762 0.073 0.000 1.529 43 H HN 0.884 nan 8.280 nan 0.000 0.519 44 G N 1.772 110.708 108.800 0.226 0.000 2.368 44 G HA2 0.083 4.043 3.960 -0.000 0.000 0.233 44 G HA3 0.083 4.043 3.960 -0.000 0.000 0.233 44 G C -0.861 174.106 174.900 0.112 0.000 1.267 44 G CA 0.238 45.405 45.100 0.112 0.000 0.873 44 G HN 0.414 nan 8.290 nan 0.000 0.539 45 F N 3.835 123.442 119.950 -0.572 0.000 2.828 45 F HA 0.384 4.911 4.527 -0.000 0.000 0.355 45 F C -0.542 174.971 175.800 -0.478 0.000 1.200 45 F CA -0.959 56.854 58.000 -0.311 0.000 1.062 45 F CB 0.934 39.859 39.000 -0.124 0.000 1.351 45 F HN 0.520 nan 8.300 nan 0.000 0.504 46 H N 3.990 123.013 119.070 -0.078 0.000 2.768 46 H HA 0.547 5.103 4.556 -0.000 0.000 0.371 46 H C -1.015 174.260 175.328 -0.088 0.000 1.151 46 H CA -0.946 55.010 56.048 -0.153 0.000 1.165 46 H CB 2.370 31.936 29.762 -0.327 0.000 1.722 46 H HN 0.184 nan 8.280 nan 0.000 0.543 47 V N 3.504 123.433 119.914 0.026 0.000 2.461 47 V HA 0.114 4.234 4.120 -0.000 0.000 0.275 47 V C 0.544 176.706 176.094 0.113 0.000 1.047 47 V CA -0.325 62.013 62.300 0.062 0.000 0.955 47 V CB 0.304 32.139 31.823 0.020 0.000 0.988 47 V HN 0.644 nan 8.190 nan 0.000 0.471 48 H N 2.922 122.018 119.070 0.042 0.000 2.502 48 H HA 0.210 4.766 4.556 -0.000 0.000 0.338 48 H C 0.713 176.012 175.328 -0.049 0.000 1.155 48 H CA -0.451 55.636 56.048 0.065 0.000 1.237 48 H CB 2.191 32.008 29.762 0.090 0.000 1.534 48 H HN 0.700 nan 8.280 nan 0.000 0.523 49 Q N 1.832 121.622 119.800 -0.017 0.000 2.029 49 Q HA -0.177 4.163 4.340 -0.000 0.000 0.209 49 Q C -0.417 175.360 176.000 -0.371 0.000 0.999 49 Q CA 1.794 57.435 55.803 -0.271 0.000 0.857 49 Q CB 0.148 28.539 28.738 -0.579 0.000 0.926 49 Q HN 0.449 nan 8.270 nan 0.000 0.415 50 Y N -1.608 118.706 120.300 0.024 0.000 2.420 50 Y HA 0.478 5.028 4.550 -0.000 0.000 0.334 50 Y C 0.795 176.675 175.900 -0.032 0.000 1.094 50 Y CA -0.826 57.263 58.100 -0.018 0.000 1.126 50 Y CB 1.593 40.052 38.460 -0.001 0.000 1.217 50 Y HN 0.055 nan 8.280 nan 0.000 0.462 51 G N 1.041 109.911 108.800 0.116 0.000 3.639 51 G HA2 0.042 4.001 3.960 -0.000 0.000 0.279 51 G HA3 0.042 4.001 3.960 -0.000 0.000 0.279 51 G C -0.698 174.222 174.900 0.033 0.000 1.312 51 G CA -0.154 44.967 45.100 0.035 0.000 1.355 51 G HN 0.503 nan 8.290 nan 0.000 0.595 52 D N 0.426 120.861 120.400 0.059 0.000 2.441 52 D HA 0.177 4.817 4.640 -0.000 0.000 0.231 52 D C -0.093 176.213 176.300 0.010 0.000 1.073 52 D CA -0.646 53.365 54.000 0.018 0.000 0.850 52 D CB 0.729 41.525 40.800 -0.006 0.000 1.062 52 D HN -0.045 nan 8.370 nan 0.000 0.524 53 N N 2.235 120.932 118.700 -0.006 0.000 2.458 53 N HA 0.026 4.766 4.740 -0.000 0.000 0.274 53 N C 1.207 176.708 175.510 -0.016 0.000 1.242 53 N CA 0.031 53.073 53.050 -0.012 0.000 0.904 53 N CB 0.937 39.414 38.487 -0.017 0.000 1.206 53 N HN 0.506 nan 8.380 nan 0.000 0.510 54 T N -2.613 111.931 114.554 -0.016 0.000 2.937 54 T HA -0.004 4.346 4.350 -0.000 0.000 0.260 54 T C 1.060 175.750 174.700 -0.016 0.000 1.051 54 T CA 0.868 62.957 62.100 -0.019 0.000 1.141 54 T CB 0.019 68.873 68.868 -0.024 0.000 0.879 54 T HN 0.044 nan 8.240 nan 0.000 0.459 55 Q N 1.437 121.228 119.800 -0.015 0.000 2.640 55 Q HA 0.510 4.850 4.340 -0.000 0.000 0.389 55 Q C 1.004 176.996 176.000 -0.013 0.000 1.012 55 Q CA -0.060 55.736 55.803 -0.012 0.000 1.060 55 Q CB 0.281 29.013 28.738 -0.009 0.000 1.332 55 Q HN 0.733 nan 8.270 nan 0.000 0.418 56 G N -0.030 108.759 108.800 -0.017 0.000 2.564 56 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.273 56 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.273 56 G C 0.865 175.746 174.900 -0.033 0.000 1.242 56 G CA -0.073 45.013 45.100 -0.024 0.000 0.951 56 G HN 0.493 nan 8.290 nan 0.000 0.564 57 c N 0.284 118.853 118.600 -0.050 0.000 2.448 57 c HA 0.167 4.737 4.570 -0.000 0.000 0.280 57 c C 3.223 177.266 174.090 -0.077 0.000 1.398 57 c CA 2.285 58.562 56.329 -0.086 0.000 1.774 57 c CB -1.417 41.019 42.510 -0.124 0.000 1.888 57 c HN 1.104 nan 8.230 nan 0.000 0.519 58 T N 0.017 114.549 114.554 -0.036 0.000 3.055 58 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 58 T C 1.565 176.281 174.700 0.027 0.000 1.111 58 T CA 1.836 63.932 62.100 -0.005 0.000 1.118 58 T CB -0.288 68.583 68.868 0.005 0.000 0.909 58 T HN 0.598 nan 8.240 nan 0.000 0.501 59 S N -0.135 115.579 115.700 0.023 0.000 2.577 59 S HA 0.543 5.013 4.470 -0.000 0.000 0.219 59 S C 2.095 176.760 174.600 0.108 0.000 0.962 59 S CA 0.219 58.450 58.200 0.051 0.000 0.921 59 S CB -0.050 63.158 63.200 0.013 0.000 0.789 59 S HN 0.577 nan 8.310 nan 0.000 0.497 60 A N 1.566 124.440 122.820 0.090 0.000 2.067 60 A HA 0.483 4.803 4.320 -0.000 0.000 0.219 60 A C 1.629 179.365 177.584 0.254 0.000 1.158 60 A CA 0.875 52.997 52.037 0.142 0.000 0.661 60 A CB -1.213 17.796 19.000 0.015 0.000 0.801 60 A HN 1.535 nan 8.150 nan 0.000 0.452 61 G N -1.493 107.457 108.800 0.250 0.000 2.615 61 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.218 61 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.218 61 G C -2.948 172.119 174.900 0.277 0.000 1.339 61 G CA -0.290 44.958 45.100 0.248 0.000 0.884 61 G HN 0.473 nan 8.290 nan 0.000 0.559 62 P HA 0.375 nan 4.420 nan 0.000 0.282 62 P C -0.059 177.118 177.300 -0.205 0.000 1.287 62 P CA -0.544 62.514 63.100 -0.070 0.000 0.792 62 P CB 0.161 31.750 31.700 -0.184 0.000 1.163 63 H N -1.102 117.653 119.070 -0.526 0.000 2.972 63 H HA -0.019 4.537 4.556 -0.000 0.000 0.343 63 H C 0.127 175.273 175.328 -0.303 0.000 1.054 63 H CA -0.628 55.105 56.048 -0.526 0.000 1.412 63 H CB -0.147 29.371 29.762 -0.406 0.000 1.385 63 H HN 0.291 nan 8.280 nan 0.000 0.600 64 F N 3.243 123.079 119.950 -0.189 0.000 2.602 64 F HA -0.049 4.478 4.527 -0.000 0.000 0.385 64 F C 0.315 175.998 175.800 -0.195 0.000 1.063 64 F CA -0.198 57.681 58.000 -0.201 0.000 1.233 64 F CB -0.011 38.894 39.000 -0.158 0.000 1.067 64 F HN 0.529 nan 8.300 nan 0.000 0.564 65 N N 7.162 125.507 118.700 -0.591 0.000 2.639 65 N HA 0.300 5.040 4.740 -0.000 0.000 0.265 65 N C -2.340 172.859 175.510 -0.520 0.000 1.689 65 N CA -1.222 51.518 53.050 -0.517 0.000 0.813 65 N CB 0.412 38.662 38.487 -0.396 0.000 1.353 65 N HN 0.165 nan 8.380 nan 0.000 0.510 66 P HA -0.055 nan 4.420 nan 0.000 0.220 66 P C 0.351 177.375 177.300 -0.460 0.000 1.148 66 P CA 1.254 63.979 63.100 -0.625 0.000 0.803 66 P CB 0.126 31.338 31.700 -0.814 0.000 0.782 67 H N -1.658 117.319 119.070 -0.155 0.000 2.517 67 H HA 0.297 4.853 4.556 -0.000 0.000 0.282 67 H C 0.388 175.688 175.328 -0.047 0.000 1.023 67 H CA -0.137 55.870 56.048 -0.068 0.000 1.169 67 H CB -0.340 29.396 29.762 -0.044 0.000 1.454 67 H HN -0.050 nan 8.280 nan 0.000 0.556 68 S N 1.020 116.719 115.700 -0.001 0.000 3.614 68 S HA -0.174 4.296 4.470 -0.000 0.000 0.360 68 S C 0.514 175.150 174.600 0.061 0.000 1.023 68 S CA 0.615 58.823 58.200 0.014 0.000 1.114 68 S CB -1.078 62.130 63.200 0.014 0.000 0.907 68 S HN 0.500 nan 8.310 nan 0.000 0.470 69 K N 0.619 121.084 120.400 0.107 0.000 2.177 69 K HA 0.429 4.749 4.320 -0.000 0.000 0.238 69 K C 0.450 177.115 176.600 0.108 0.000 1.015 69 K CA -0.812 55.525 56.287 0.083 0.000 0.922 69 K CB 0.813 33.334 32.500 0.035 0.000 1.127 69 K HN 0.137 nan 8.250 nan 0.000 0.469 70 K N 0.976 121.366 120.400 -0.017 0.000 2.154 70 K HA 0.069 4.389 4.320 -0.000 0.000 0.264 70 K C -0.089 176.253 176.600 -0.431 0.000 1.008 70 K CA -0.341 55.904 56.287 -0.069 0.000 0.937 70 K CB 0.480 32.956 32.500 -0.040 0.000 1.002 70 K HN 0.476 nan 8.250 nan 0.000 0.469 71 H N -0.387 118.309 119.070 -0.623 0.000 2.948 71 H HA 0.213 4.769 4.556 -0.000 0.000 0.351 71 H C 0.097 175.236 175.328 -0.316 0.000 1.079 71 H CA 1.273 56.890 56.048 -0.719 0.000 1.407 71 H CB 0.559 30.197 29.762 -0.207 0.000 1.373 71 H HN 0.671 nan 8.280 nan 0.000 0.605 72 G N 1.438 109.660 108.800 -0.962 0.000 2.749 72 G HA2 0.489 4.449 3.960 -0.000 0.000 0.300 72 G HA3 0.489 4.449 3.960 -0.000 0.000 0.300 72 G C -0.498 174.087 174.900 -0.525 0.000 1.352 72 G CA -0.555 44.213 45.100 -0.553 0.000 0.789 72 G HN 0.891 nan 8.290 nan 0.000 0.509 73 G N -0.775 107.894 108.800 -0.218 0.000 2.504 73 G HA2 0.522 4.482 3.960 -0.000 0.000 0.288 73 G HA3 0.522 4.482 3.960 -0.000 0.000 0.288 73 G C -1.157 173.690 174.900 -0.089 0.000 1.182 73 G CA -0.973 44.063 45.100 -0.107 0.000 0.894 73 G HN 0.298 nan 8.290 nan 0.000 0.521 74 P HA -0.165 nan 4.420 nan 0.000 0.217 74 P C 1.546 178.836 177.300 -0.017 0.000 1.148 74 P CA 2.058 65.151 63.100 -0.012 0.000 0.834 74 P CB 0.272 31.985 31.700 0.021 0.000 0.783 75 A N -1.909 120.900 122.820 -0.019 0.000 2.267 75 A HA 0.046 4.366 4.320 -0.000 0.000 0.213 75 A C 0.786 178.355 177.584 -0.026 0.000 1.192 75 A CA 0.125 52.154 52.037 -0.014 0.000 0.851 75 A CB -0.437 18.559 19.000 -0.007 0.000 0.881 75 A HN 0.049 nan 8.150 nan 0.000 0.494 76 D N 0.339 120.711 120.400 -0.046 0.000 2.345 76 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 76 D C 0.689 176.958 176.300 -0.051 0.000 1.108 76 D CA -0.114 53.854 54.000 -0.054 0.000 0.894 76 D CB 0.918 41.669 40.800 -0.081 0.000 1.203 76 D HN 0.068 nan 8.370 nan 0.000 0.430 77 E N 0.841 121.016 120.200 -0.041 0.000 2.204 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 77 E C 0.193 176.764 176.600 -0.047 0.000 0.990 77 E CA 0.805 57.184 56.400 -0.036 0.000 0.821 77 E CB 0.195 29.878 29.700 -0.028 0.000 0.750 77 E HN 0.440 nan 8.360 nan 0.000 0.477 78 E N 0.538 120.699 120.200 -0.065 0.000 2.092 78 E HA 0.264 4.614 4.350 -0.000 0.000 0.271 78 E C -0.788 175.725 176.600 -0.144 0.000 0.919 78 E CA -0.450 55.899 56.400 -0.084 0.000 0.760 78 E CB 0.357 30.013 29.700 -0.074 0.000 1.106 78 E HN 0.047 nan 8.360 nan 0.000 0.408 79 R N 2.015 122.421 120.500 -0.158 0.000 2.712 79 R HA 0.426 4.766 4.340 -0.000 0.000 0.272 79 R C -0.940 175.249 176.300 -0.184 0.000 1.032 79 R CA -0.980 54.967 56.100 -0.254 0.000 0.874 79 R CB 0.573 30.755 30.300 -0.197 0.000 1.256 79 R HN 0.426 nan 8.270 nan 0.000 0.468 80 H N -0.254 118.762 119.070 -0.090 0.000 2.615 80 H HA 0.126 4.682 4.556 0.000 0.000 0.363 80 H C 1.073 176.312 175.328 -0.148 0.000 1.148 80 H CA -0.618 55.368 56.048 -0.103 0.000 1.401 80 H CB 1.559 31.312 29.762 -0.014 0.000 1.461 80 H HN 0.282 nan 8.280 nan 0.000 0.588 81 V N 2.023 121.853 119.914 -0.140 0.000 2.343 81 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 81 V C 2.240 178.319 176.094 -0.024 0.000 1.051 81 V CA 2.300 64.463 62.300 -0.228 0.000 1.036 81 V CB -0.658 30.795 31.823 -0.616 0.000 0.654 81 V HN 1.058 nan 8.190 nan 0.000 0.451 82 G N -0.433 108.403 108.800 0.059 0.000 3.061 82 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.208 82 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.208 82 G C 0.028 174.955 174.900 0.044 0.000 1.175 82 G CA -0.142 45.014 45.100 0.093 0.000 0.812 82 G HN 0.435 nan 8.290 nan 0.000 0.523 83 D N 0.905 121.337 120.400 0.053 0.000 2.435 83 D HA 0.173 4.813 4.640 -0.000 0.000 0.230 83 D C 1.320 177.667 176.300 0.077 0.000 1.215 83 D CA -0.071 53.978 54.000 0.082 0.000 0.947 83 D CB 1.116 41.876 40.800 -0.067 0.000 1.048 83 D HN 0.145 nan 8.370 nan 0.000 0.512 84 L N 1.071 122.353 121.223 0.097 0.000 2.591 84 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 84 L C 1.653 178.594 176.870 0.119 0.000 1.133 84 L CA -0.054 54.850 54.840 0.106 0.000 0.880 84 L CB -0.375 41.769 42.059 0.142 0.000 1.033 84 L HN 0.526 nan 8.230 nan 0.000 0.450 85 G N 0.691 109.550 108.800 0.098 0.000 2.514 85 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 85 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 85 G C -0.152 174.793 174.900 0.074 0.000 1.150 85 G CA -0.284 44.872 45.100 0.094 0.000 0.959 85 G HN 0.279 nan 8.290 nan 0.000 0.556 86 N N -0.832 117.908 118.700 0.067 0.000 2.402 86 N HA 0.685 5.425 4.740 -0.000 0.000 0.294 86 N C -1.110 174.391 175.510 -0.016 0.000 1.203 86 N CA -0.187 52.891 53.050 0.047 0.000 0.838 86 N CB 2.410 40.917 38.487 0.033 0.000 1.306 86 N HN 0.581 nan 8.380 nan 0.000 0.510 87 V N 0.355 120.241 119.914 -0.048 0.000 2.876 87 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 87 V C -0.749 175.319 176.094 -0.043 0.000 1.085 87 V CA -0.372 61.826 62.300 -0.170 0.000 0.945 87 V CB 2.312 33.863 31.823 -0.453 0.000 1.017 87 V HN 0.672 nan 8.190 nan 0.000 0.428 88 T N 4.460 118.981 114.554 -0.056 0.000 2.791 88 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 88 T C -0.175 174.531 174.700 0.010 0.000 0.999 88 T CA -0.166 61.934 62.100 -0.000 0.000 0.952 88 T CB 1.361 70.218 68.868 -0.017 0.000 0.938 88 T HN 0.925 nan 8.240 nan 0.000 0.444 89 A N 3.550 126.413 122.820 0.073 0.000 2.301 89 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 89 A C 0.378 177.980 177.584 0.031 0.000 1.185 89 A CA -0.823 51.243 52.037 0.048 0.000 0.830 89 A CB 0.213 19.267 19.000 0.090 0.000 1.112 89 A HN 0.869 nan 8.150 nan 0.000 0.508 90 D N 1.439 121.845 120.400 0.009 0.000 2.478 90 D HA 0.128 4.768 4.640 -0.000 0.000 0.274 90 D C 1.219 177.526 176.300 0.011 0.000 1.234 90 D CA -0.111 53.893 54.000 0.006 0.000 1.069 90 D CB 0.353 41.151 40.800 -0.004 0.000 1.113 90 D HN 0.510 nan 8.370 nan 0.000 0.571 91 K N -0.822 119.582 120.400 0.007 0.000 2.209 91 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 91 K C 0.415 177.019 176.600 0.007 0.000 1.048 91 K CA 1.331 57.623 56.287 0.008 0.000 0.940 91 K CB -0.270 32.233 32.500 0.005 0.000 0.729 91 K HN 0.276 nan 8.250 nan 0.000 0.451 92 D N 0.428 120.829 120.400 0.002 0.000 2.355 92 D HA 0.024 4.663 4.640 -0.000 0.000 0.218 92 D C 0.923 177.221 176.300 -0.003 0.000 1.004 92 D CA 1.121 55.120 54.000 -0.001 0.000 0.880 92 D CB 0.576 41.374 40.800 -0.004 0.000 0.911 92 D HN 0.597 nan 8.370 nan 0.000 0.528 93 G N 0.570 109.370 108.800 0.001 0.000 2.131 93 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.223 93 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.223 93 G C 0.215 175.102 174.900 -0.021 0.000 0.990 93 G CA -0.008 45.090 45.100 -0.003 0.000 0.671 93 G HN 0.256 nan 8.290 nan 0.000 0.521 94 V N 1.061 120.964 119.914 -0.019 0.000 2.350 94 V HA 0.728 4.848 4.120 -0.000 0.000 0.276 94 V C 0.687 176.758 176.094 -0.038 0.000 1.028 94 V CA -0.137 62.145 62.300 -0.031 0.000 0.860 94 V CB 1.405 33.213 31.823 -0.025 0.000 0.990 94 V HN 1.087 nan 8.190 nan 0.000 0.453 95 A N 3.892 126.676 122.820 -0.060 0.000 2.260 95 A HA 0.515 4.835 4.320 -0.000 0.000 0.312 95 A C -0.212 177.317 177.584 -0.091 0.000 1.321 95 A CA -0.575 51.414 52.037 -0.081 0.000 0.928 95 A CB 0.020 18.948 19.000 -0.120 0.000 1.158 95 A HN 0.747 nan 8.150 nan 0.000 0.542 96 D N 2.888 123.243 120.400 -0.076 0.000 2.422 96 D HA 0.259 4.899 4.640 -0.000 0.000 0.227 96 D C 0.134 176.375 176.300 -0.098 0.000 1.190 96 D CA 0.252 54.209 54.000 -0.072 0.000 0.905 96 D CB 1.083 41.854 40.800 -0.049 0.000 1.034 96 D HN 0.211 nan 8.370 nan 0.000 0.507 97 V N 1.838 121.673 119.914 -0.132 0.000 2.637 97 V HA 0.208 4.328 4.120 -0.000 0.000 0.296 97 V C 0.793 176.820 176.094 -0.112 0.000 1.046 97 V CA 0.227 62.421 62.300 -0.178 0.000 1.066 97 V CB 1.313 32.979 31.823 -0.262 0.000 0.968 97 V HN 0.470 nan 8.190 nan 0.000 0.483 98 S N 5.843 121.484 115.700 -0.097 0.000 2.511 98 S HA 0.602 5.072 4.470 -0.000 0.000 0.233 98 S C -1.005 173.575 174.600 -0.033 0.000 1.104 98 S CA -0.503 57.664 58.200 -0.055 0.000 1.129 98 S CB 0.043 63.218 63.200 -0.041 0.000 1.159 98 S HN 0.539 nan 8.310 nan 0.000 0.451 99 I N 3.011 123.574 120.570 -0.012 0.000 2.545 99 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 99 I C -0.306 175.836 176.117 0.042 0.000 1.040 99 I CA -0.677 60.639 61.300 0.026 0.000 1.068 99 I CB 2.243 40.288 38.000 0.075 0.000 1.251 99 I HN 0.520 nan 8.210 nan 0.000 0.424 100 E N 4.633 124.861 120.200 0.047 0.000 2.165 100 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 100 E C -1.773 174.867 176.600 0.067 0.000 0.889 100 E CA -0.518 55.915 56.400 0.056 0.000 0.756 100 E CB 1.910 31.634 29.700 0.041 0.000 1.131 100 E HN 0.602 nan 8.360 nan 0.000 0.411 101 D N 1.838 122.290 120.400 0.088 0.000 2.649 101 D HA 0.169 4.808 4.640 -0.000 0.000 0.249 101 D C 0.001 176.355 176.300 0.090 0.000 1.112 101 D CA -0.512 53.540 54.000 0.087 0.000 0.850 101 D CB 1.618 42.480 40.800 0.104 0.000 1.399 101 D HN 0.287 nan 8.370 nan 0.000 0.503 102 S N 1.508 117.255 115.700 0.077 0.000 2.557 102 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 102 S C 1.028 175.690 174.600 0.104 0.000 0.969 102 S CA -0.202 58.047 58.200 0.081 0.000 0.927 102 S CB 0.333 63.569 63.200 0.061 0.000 0.806 102 S HN 0.299 nan 8.310 nan 0.000 0.489 103 V N 1.944 121.924 119.914 0.109 0.000 2.788 103 V HA 0.292 4.412 4.120 -0.000 0.000 0.241 103 V C 1.247 177.452 176.094 0.184 0.000 1.083 103 V CA 0.372 62.758 62.300 0.143 0.000 1.103 103 V CB -0.400 31.463 31.823 0.066 0.000 0.800 103 V HN 0.686 nan 8.190 nan 0.000 0.476 104 I N -0.781 119.867 120.570 0.131 0.000 3.060 104 I HA 0.444 4.614 4.170 -0.000 0.000 0.285 104 I C 0.234 176.455 176.117 0.175 0.000 1.190 104 I CA 0.651 62.042 61.300 0.151 0.000 1.363 104 I CB 0.507 38.584 38.000 0.129 0.000 1.396 104 I HN 0.121 nan 8.210 nan 0.000 0.607 105 S N 2.334 118.132 115.700 0.164 0.000 2.685 105 S HA 0.579 5.049 4.470 -0.000 0.000 0.282 105 S C 0.048 174.677 174.600 0.049 0.000 1.159 105 S CA -0.937 57.334 58.200 0.118 0.000 0.833 105 S CB 1.526 64.807 63.200 0.134 0.000 1.151 105 S HN 0.708 nan 8.310 nan 0.000 0.485 106 L N 1.978 123.220 121.223 0.032 0.000 2.640 106 L HA 0.351 4.691 4.340 -0.000 0.000 0.230 106 L C 0.596 177.463 176.870 -0.005 0.000 1.123 106 L CA 0.036 54.868 54.840 -0.013 0.000 0.900 106 L CB 0.195 42.253 42.059 -0.000 0.000 1.146 106 L HN 0.691 nan 8.230 nan 0.000 0.484 107 S N -1.645 114.068 115.700 0.020 0.000 2.656 107 S HA 0.818 5.288 4.470 -0.000 0.000 0.273 107 S C 0.018 174.640 174.600 0.036 0.000 1.168 107 S CA -0.122 58.089 58.200 0.018 0.000 0.817 107 S CB 1.943 65.151 63.200 0.014 0.000 1.146 107 S HN 0.290 nan 8.310 nan 0.000 0.475 108 G N 1.299 110.116 108.800 0.028 0.000 2.645 108 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.239 108 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.239 108 G C -0.045 174.895 174.900 0.066 0.000 1.331 108 G CA 0.550 45.667 45.100 0.029 0.000 0.890 108 G HN 0.803 nan 8.290 nan 0.000 0.572 109 D N -0.341 120.096 120.400 0.061 0.000 2.182 109 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 109 D C 1.749 178.254 176.300 0.341 0.000 0.986 109 D CA 1.675 55.761 54.000 0.143 0.000 0.847 109 D CB -0.240 40.615 40.800 0.092 0.000 0.942 109 D HN 0.651 nan 8.370 nan 0.000 0.467 110 H N -0.933 118.234 119.070 0.162 0.000 2.519 110 H HA 0.192 4.747 4.556 -0.000 0.000 0.289 110 H C 0.392 175.842 175.328 0.203 0.000 1.040 110 H CA -0.849 55.346 56.048 0.245 0.000 1.165 110 H CB 0.279 30.142 29.762 0.167 0.000 1.462 110 H HN 0.052 nan 8.280 nan 0.000 0.555 111 C N 2.044 121.464 119.300 0.201 0.000 2.653 111 C HA 0.093 4.553 4.460 -0.000 0.000 0.421 111 C C 1.894 176.803 174.990 -0.135 0.000 1.334 111 C CA -0.246 58.789 59.018 0.029 0.000 1.885 111 C CB -1.099 26.639 27.740 -0.003 0.000 2.645 111 C HN 0.711 nan 8.230 nan 0.000 0.601 112 I N 3.262 123.721 120.570 -0.185 0.000 4.154 112 I HA 0.420 4.590 4.170 -0.000 0.000 0.334 112 I C 0.155 176.084 176.117 -0.313 0.000 1.371 112 I CA -0.276 60.836 61.300 -0.315 0.000 1.110 112 I CB -0.277 37.566 38.000 -0.262 0.000 1.085 112 I HN 0.457 nan 8.210 nan 0.000 0.398 113 I N 3.313 123.736 120.570 -0.245 0.000 2.618 113 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 113 I C 1.529 177.542 176.117 -0.172 0.000 1.146 113 I CA 1.529 62.705 61.300 -0.206 0.000 1.425 113 I CB 0.864 38.777 38.000 -0.144 0.000 1.383 113 I HN 0.496 nan 8.210 nan 0.000 0.562 114 G N 4.702 113.415 108.800 -0.146 0.000 2.176 114 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 114 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 114 G C 0.440 175.269 174.900 -0.118 0.000 0.979 114 G CA -0.295 44.739 45.100 -0.109 0.000 0.641 114 G HN 0.559 nan 8.290 nan 0.000 0.530 115 R N -0.288 120.106 120.500 -0.177 0.000 2.797 115 R HA 0.683 5.023 4.340 -0.000 0.000 0.251 115 R C -0.621 175.614 176.300 -0.109 0.000 1.107 115 R CA -0.397 55.599 56.100 -0.173 0.000 1.084 115 R CB 0.796 30.901 30.300 -0.325 0.000 1.205 115 R HN 0.112 nan 8.270 nan 0.000 0.515 116 T N 1.767 116.291 114.554 -0.050 0.000 2.794 116 T HA 0.263 4.613 4.350 -0.000 0.000 0.280 116 T C -0.704 173.999 174.700 0.004 0.000 0.987 116 T CA -0.599 61.489 62.100 -0.019 0.000 0.993 116 T CB 1.007 69.870 68.868 -0.007 0.000 0.939 116 T HN 0.136 nan 8.240 nan 0.000 0.449 117 L N 5.375 126.589 121.223 -0.015 0.000 2.290 117 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 117 L C -0.907 175.937 176.870 -0.045 0.000 1.078 117 L CA -0.135 54.687 54.840 -0.031 0.000 0.815 117 L CB 0.691 42.762 42.059 0.020 0.000 1.162 117 L HN 0.432 nan 8.230 nan 0.000 0.435 118 V N 5.726 125.614 119.914 -0.044 0.000 2.588 118 V HA 0.505 4.625 4.120 -0.000 0.000 0.304 118 V C -0.519 175.581 176.094 0.010 0.000 1.042 118 V CA -0.841 61.403 62.300 -0.093 0.000 0.877 118 V CB 1.838 33.490 31.823 -0.286 0.000 0.996 118 V HN 0.552 nan 8.190 nan 0.000 0.425 119 V N 4.715 124.639 119.914 0.016 0.000 2.483 119 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 119 V C -0.505 175.603 176.094 0.024 0.000 1.035 119 V CA -0.130 62.278 62.300 0.180 0.000 0.896 119 V CB 1.449 33.390 31.823 0.197 0.000 0.986 119 V HN 0.930 nan 8.190 nan 0.000 0.447 120 H N 3.669 122.865 119.070 0.210 0.000 2.651 120 H HA 0.325 4.881 4.556 -0.000 0.000 0.353 120 H C 0.521 176.018 175.328 0.282 0.000 1.178 120 H CA -0.156 56.025 56.048 0.222 0.000 1.224 120 H CB 2.211 32.138 29.762 0.276 0.000 1.702 120 H HN 0.832 nan 8.280 nan 0.000 0.550 121 E N 1.493 121.903 120.200 0.350 0.000 2.051 121 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 121 E C -0.325 176.449 176.600 0.291 0.000 0.991 121 E CA 1.203 57.779 56.400 0.294 0.000 0.799 121 E CB 0.372 30.180 29.700 0.181 0.000 0.748 121 E HN 0.436 nan 8.360 nan 0.000 0.449 122 K N -0.505 120.015 120.400 0.200 0.000 2.313 122 K HA 0.559 4.879 4.320 -0.000 0.000 0.235 122 K C -0.747 175.864 176.600 0.018 0.000 1.035 122 K CA -0.573 55.742 56.287 0.046 0.000 0.868 122 K CB 1.636 34.164 32.500 0.047 0.000 1.232 122 K HN 0.063 nan 8.250 nan 0.000 0.459 123 A N 1.147 123.935 122.820 -0.053 0.000 2.462 123 A HA 0.021 4.341 4.320 -0.000 0.000 0.243 123 A C -0.287 177.330 177.584 0.056 0.000 1.076 123 A CA -0.023 52.006 52.037 -0.014 0.000 0.773 123 A CB 0.073 19.050 19.000 -0.039 0.000 1.010 123 A HN 0.681 nan 8.150 nan 0.000 0.493 124 D N 1.183 121.646 120.400 0.104 0.000 2.343 124 D HA 0.115 4.755 4.640 -0.000 0.000 0.255 124 D C 0.187 176.568 176.300 0.135 0.000 1.187 124 D CA -0.099 54.005 54.000 0.172 0.000 0.875 124 D CB 0.925 41.900 40.800 0.291 0.000 1.136 124 D HN 0.519 nan 8.370 nan 0.000 0.469 125 D N 3.723 124.195 120.400 0.119 0.000 2.319 125 D HA -0.033 4.607 4.640 -0.000 0.000 0.230 125 D C 1.096 177.465 176.300 0.116 0.000 1.094 125 D CA -0.208 53.845 54.000 0.089 0.000 0.856 125 D CB -0.679 40.153 40.800 0.053 0.000 0.915 125 D HN 0.559 nan 8.370 nan 0.000 0.517 126 L N -1.137 120.204 121.223 0.197 0.000 3.843 126 L HA -0.233 4.107 4.340 -0.000 0.000 0.411 126 L C 1.258 178.188 176.870 0.100 0.000 1.205 126 L CA 0.259 55.178 54.840 0.132 0.000 0.945 126 L CB -2.334 39.754 42.059 0.048 0.000 1.929 126 L HN 0.424 nan 8.230 nan 0.000 0.934 127 G N -0.483 108.447 108.800 0.216 0.000 2.136 127 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 127 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 127 G C 0.506 175.443 174.900 0.062 0.000 0.989 127 G CA 0.561 45.752 45.100 0.152 0.000 0.682 127 G HN 0.537 nan 8.290 nan 0.000 0.522 128 K N -0.134 120.298 120.400 0.054 0.000 2.646 128 K HA 0.348 4.668 4.320 -0.000 0.000 0.206 128 K C 1.767 178.381 176.600 0.024 0.000 1.069 128 K CA 0.206 56.510 56.287 0.029 0.000 1.067 128 K CB 1.022 33.535 32.500 0.021 0.000 0.807 128 K HN 0.256 nan 8.250 nan 0.000 0.482 129 G N 0.488 109.304 108.800 0.026 0.000 2.985 129 G HA2 0.094 4.054 3.960 -0.000 0.000 0.209 129 G HA3 0.094 4.054 3.960 -0.000 0.000 0.209 129 G C 0.942 175.848 174.900 0.010 0.000 1.165 129 G CA 0.376 45.486 45.100 0.017 0.000 0.776 129 G HN 0.394 nan 8.290 nan 0.000 0.541 130 G N 0.043 108.849 108.800 0.010 0.000 2.160 130 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 130 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 130 G C 0.021 174.923 174.900 0.003 0.000 1.022 130 G CA 0.525 45.629 45.100 0.006 0.000 0.741 130 G HN 1.182 nan 8.290 nan 0.000 0.508 131 N N -2.511 116.191 118.700 0.003 0.000 2.972 131 N HA 0.518 5.258 4.740 -0.000 0.000 0.262 131 N C 0.600 176.108 175.510 -0.003 0.000 1.478 131 N CA -0.515 52.535 53.050 -0.001 0.000 0.841 131 N CB 0.434 38.920 38.487 -0.003 0.000 1.512 131 N HN -0.173 nan 8.380 nan 0.000 0.548 132 E N -0.306 119.891 120.200 -0.006 0.000 2.153 132 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 132 E C 0.715 177.304 176.600 -0.019 0.000 0.988 132 E CA 1.140 57.534 56.400 -0.009 0.000 0.811 132 E CB 0.009 29.703 29.700 -0.009 0.000 0.746 132 E HN 0.692 nan 8.360 nan 0.000 0.466 133 E N 0.628 120.813 120.200 -0.025 0.000 2.110 133 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 133 E C 2.025 178.586 176.600 -0.066 0.000 0.988 133 E CA 1.074 57.446 56.400 -0.046 0.000 0.804 133 E CB -0.306 29.371 29.700 -0.037 0.000 0.745 133 E HN 0.041 nan 8.360 nan 0.000 0.458 134 S N -1.244 114.434 115.700 -0.037 0.000 2.368 134 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 134 S C 1.956 176.557 174.600 0.002 0.000 1.030 134 S CA 1.815 60.001 58.200 -0.023 0.000 0.999 134 S CB -0.560 62.648 63.200 0.012 0.000 0.844 134 S HN 0.361 nan 8.310 nan 0.000 0.459 135 T N 0.984 115.544 114.554 0.011 0.000 3.007 135 T HA 0.076 4.426 4.350 -0.000 0.000 0.270 135 T C 1.598 176.333 174.700 0.057 0.000 1.107 135 T CA 0.959 63.081 62.100 0.037 0.000 1.118 135 T CB -0.036 68.842 68.868 0.017 0.000 0.889 135 T HN 0.443 nan 8.240 nan 0.000 0.506 136 K N -0.874 119.515 120.400 -0.018 0.000 2.344 136 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 136 K C 1.935 178.385 176.600 -0.250 0.000 1.132 136 K CA 0.509 56.775 56.287 -0.035 0.000 0.935 136 K CB 0.410 32.855 32.500 -0.091 0.000 1.089 136 K HN -0.022 nan 8.250 nan 0.000 0.496 137 T N -1.018 113.282 114.554 -0.424 0.000 3.058 137 T HA 0.158 4.508 4.350 -0.000 0.000 0.278 137 T C 0.638 174.928 174.700 -0.683 0.000 0.974 137 T CA 0.656 62.400 62.100 -0.594 0.000 0.893 137 T CB 0.501 69.169 68.868 -0.335 0.000 1.138 137 T HN 0.416 nan 8.240 nan 0.000 0.529 138 G N 2.549 110.900 108.800 -0.749 0.000 2.258 138 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.274 138 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.274 138 G C 0.344 175.184 174.900 -0.100 0.000 1.021 138 G CA 0.618 45.531 45.100 -0.311 0.000 0.798 138 G HN 0.727 nan 8.290 nan 0.000 0.507 139 N N -2.108 116.528 118.700 -0.107 0.000 2.686 139 N HA -0.269 4.471 4.740 -0.000 0.000 0.249 139 N C 1.696 177.205 175.510 -0.002 0.000 1.082 139 N CA 1.280 54.306 53.050 -0.040 0.000 0.725 139 N CB -0.860 37.620 38.487 -0.012 0.000 1.009 139 N HN 1.289 nan 8.380 nan 0.000 0.545 140 A N -0.086 122.727 122.820 -0.012 0.000 2.125 140 A HA 0.320 4.640 4.320 -0.000 0.000 0.219 140 A C 1.779 179.446 177.584 0.139 0.000 1.156 140 A CA 1.626 53.696 52.037 0.054 0.000 0.671 140 A CB -0.540 18.450 19.000 -0.017 0.000 0.794 140 A HN 1.065 nan 8.150 nan 0.000 0.459 141 G N -0.843 108.030 108.800 0.120 0.000 2.553 141 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.242 141 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.242 141 G C 0.357 175.415 174.900 0.264 0.000 1.277 141 G CA 0.482 45.677 45.100 0.158 0.000 0.910 141 G HN 1.763 nan 8.290 nan 0.000 0.576 142 S N -0.150 115.665 115.700 0.192 0.000 2.589 142 S HA 0.527 4.997 4.470 -0.000 0.000 0.265 142 S C 0.450 175.128 174.600 0.131 0.000 1.342 142 S CA 0.378 58.667 58.200 0.147 0.000 1.005 142 S CB 0.906 64.156 63.200 0.085 0.000 0.909 142 S HN 0.808 nan 8.310 nan 0.000 0.555 143 R N 1.307 121.806 120.500 -0.001 0.000 2.204 143 R HA 0.299 4.639 4.340 -0.000 0.000 0.341 143 R C 0.068 176.301 176.300 -0.112 0.000 1.035 143 R CA -0.697 55.288 56.100 -0.192 0.000 0.887 143 R CB 0.518 30.675 30.300 -0.239 0.000 1.114 143 R HN 0.438 nan 8.270 nan 0.000 0.473 144 L N 1.777 122.945 121.223 -0.093 0.000 2.179 144 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 144 L C 0.726 177.559 176.870 -0.062 0.000 1.096 144 L CA 1.110 55.920 54.840 -0.050 0.000 0.779 144 L CB -0.555 41.482 42.059 -0.038 0.000 0.922 144 L HN 0.761 nan 8.230 nan 0.000 0.443 145 A N -2.069 120.701 122.820 -0.083 0.000 2.599 145 A HA 0.617 4.937 4.320 -0.000 0.000 0.294 145 A C -1.021 176.519 177.584 -0.073 0.000 1.055 145 A CA -0.368 51.631 52.037 -0.062 0.000 0.683 145 A CB 0.771 19.748 19.000 -0.038 0.000 1.278 145 A HN 0.199 nan 8.150 nan 0.000 0.412 146 c N -0.716 117.849 118.600 -0.058 0.000 3.321 146 c HA 1.059 5.629 4.570 -0.000 0.000 0.329 146 c C 0.066 174.138 174.090 -0.030 0.000 1.394 146 c CA -0.076 56.219 56.329 -0.057 0.000 1.291 146 c CB 1.224 43.672 42.510 -0.103 0.000 1.606 146 c HN 2.554 nan 8.230 nan 0.000 0.463 147 G N -0.004 108.784 108.800 -0.020 0.000 2.703 147 G HA2 0.611 4.571 3.960 -0.000 0.000 0.294 147 G HA3 0.611 4.571 3.960 -0.000 0.000 0.294 147 G C -1.549 173.343 174.900 -0.013 0.000 1.451 147 G CA -0.493 44.601 45.100 -0.010 0.000 0.869 147 G HN 1.297 nan 8.290 nan 0.000 0.516 148 V N 1.906 121.809 119.914 -0.019 0.000 2.555 148 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 148 V C 0.745 176.813 176.094 -0.043 0.000 1.044 148 V CA -0.254 62.026 62.300 -0.034 0.000 1.026 148 V CB 1.052 32.856 31.823 -0.032 0.000 0.981 148 V HN 0.540 nan 8.190 nan 0.000 0.480 149 I N 4.529 125.046 120.570 -0.088 0.000 2.452 149 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 149 I C 1.002 177.042 176.117 -0.128 0.000 1.079 149 I CA 0.623 61.837 61.300 -0.144 0.000 1.387 149 I CB 0.500 38.304 38.000 -0.327 0.000 1.404 149 I HN 0.748 nan 8.210 nan 0.000 0.522 150 G N 6.357 115.111 108.800 -0.077 0.000 2.473 150 G HA2 0.678 4.638 3.960 -0.000 0.000 0.321 150 G HA3 0.678 4.638 3.960 -0.000 0.000 0.321 150 G C -0.543 174.337 174.900 -0.033 0.000 1.200 150 G CA -0.828 44.242 45.100 -0.049 0.000 0.963 150 G HN 0.465 nan 8.290 nan 0.000 0.483 151 I N 0.950 121.506 120.570 -0.023 0.000 2.648 151 I HA 0.378 4.548 4.170 -0.000 0.000 0.284 151 I C 0.853 176.985 176.117 0.026 0.000 1.153 151 I CA 0.362 61.660 61.300 -0.002 0.000 1.426 151 I CB 1.198 39.196 38.000 -0.005 0.000 1.381 151 I HN 0.541 nan 8.210 nan 0.000 0.571 152 A N 5.809 128.658 122.820 0.049 0.000 2.479 152 A HA 0.527 4.847 4.320 -0.000 0.000 0.296 152 A C -0.549 177.073 177.584 0.063 0.000 1.121 152 A CA -0.619 51.460 52.037 0.071 0.000 0.743 152 A CB 1.457 20.529 19.000 0.121 0.000 1.323 152 A HN 0.685 nan 8.150 nan 0.000 0.415 153 Q N 0.000 119.837 119.800 0.061 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 153 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481