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 1xnq_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N -1.007 119.564 120.570 0.001 0.000 2.312 4 I HA 0.508 4.678 4.170 0.000 0.000 0.290 4 I C -0.009 176.108 176.117 0.001 0.000 1.008 4 I CA -0.707 60.594 61.300 0.001 0.000 1.226 4 I CB 1.176 39.176 38.000 0.000 0.000 1.371 4 I HN 0.508 nan 8.210 nan 0.000 0.468 5 R N 7.399 127.900 120.500 0.002 0.000 2.265 5 R HA 0.698 5.038 4.340 0.000 0.000 0.314 5 R C -1.297 175.005 176.300 0.002 0.000 1.053 5 R CA -0.437 55.664 56.100 0.003 0.000 0.931 5 R CB 0.976 31.277 30.300 0.003 0.000 1.024 5 R HN 0.769 nan 8.270 nan 0.000 0.457 6 I N 2.211 122.783 120.570 0.003 0.000 2.569 6 I HA 0.404 4.574 4.170 0.000 0.000 0.296 6 I C -0.375 175.745 176.117 0.005 0.000 1.028 6 I CA -1.021 60.280 61.300 0.002 0.000 1.082 6 I CB 2.157 40.158 38.000 0.002 0.000 1.264 6 I HN 0.642 nan 8.210 nan 0.000 0.429 7 K N 6.162 126.564 120.400 0.004 0.000 2.705 7 K HA 0.493 4.813 4.320 0.000 0.000 0.238 7 K C -1.827 174.776 176.600 0.004 0.000 0.996 7 K CA -0.573 55.718 56.287 0.007 0.000 1.007 7 K CB 1.194 33.699 32.500 0.007 0.000 1.206 7 K HN 0.450 nan 8.250 nan 0.000 0.488 8 L N 4.626 125.854 121.223 0.008 0.000 2.276 8 L HA 0.500 4.840 4.340 0.000 0.000 0.286 8 L C 0.105 176.984 176.870 0.015 0.000 1.061 8 L CA -0.290 54.552 54.840 0.004 0.000 0.807 8 L CB 0.998 43.060 42.059 0.005 0.000 1.177 8 L HN 0.463 nan 8.230 nan 0.000 0.429 9 R N 1.690 122.188 120.500 -0.003 0.000 2.468 9 R HA 0.825 5.165 4.340 0.000 0.000 0.302 9 R C -0.414 175.860 176.300 -0.042 0.000 1.041 9 R CA -0.571 55.533 56.100 0.006 0.000 0.899 9 R CB 1.280 31.579 30.300 -0.001 0.000 1.167 9 R HN 0.662 nan 8.270 nan 0.000 0.483 10 G N 0.928 109.739 108.800 0.019 0.000 2.788 10 G HA2 0.417 4.377 3.960 0.000 0.000 0.293 10 G HA3 0.417 4.377 3.960 0.000 0.000 0.293 10 G C -0.452 174.545 174.900 0.163 0.000 1.305 10 G CA -1.087 43.997 45.100 -0.028 0.000 1.005 10 G HN 0.539 nan 8.290 nan 0.000 0.496 11 F N -0.784 119.234 119.950 0.113 0.000 2.776 11 F HA 0.196 4.723 4.527 0.000 0.000 0.300 11 F C 1.086 177.023 175.800 0.227 0.000 1.116 11 F CA -0.046 58.031 58.000 0.129 0.000 1.375 11 F CB 0.785 39.830 39.000 0.075 0.000 1.109 11 F HN 0.279 nan 8.300 nan 0.000 0.585 12 D N -0.442 120.192 120.400 0.391 0.000 2.490 12 D HA 0.041 4.681 4.640 0.000 0.000 0.232 12 D C -0.450 175.949 176.300 0.166 0.000 1.053 12 D CA -0.372 53.805 54.000 0.295 0.000 0.914 12 D CB 1.397 42.288 40.800 0.151 0.000 1.431 12 D HN 0.154 nan 8.370 nan 0.000 0.483 13 H N 1.117 120.111 119.070 -0.126 0.000 2.579 13 H HA 0.414 4.970 4.556 -0.000 0.000 0.289 13 H C -0.438 174.823 175.328 -0.112 0.000 1.270 13 H CA -0.434 55.457 56.048 -0.262 0.000 1.060 13 H CB 0.288 29.750 29.762 -0.499 0.000 1.554 13 H HN 0.369 nan 8.280 nan 0.000 0.515 14 K N -0.862 119.389 120.400 -0.248 0.000 2.782 14 K HA -0.027 4.293 4.320 0.000 0.000 0.193 14 K C 1.573 178.115 176.600 -0.096 0.000 1.592 14 K CA 0.626 56.784 56.287 -0.215 0.000 1.247 14 K CB 0.470 32.819 32.500 -0.251 0.000 1.691 14 K HN 0.103 nan 8.250 nan 0.000 0.605 15 T N 1.202 115.722 114.554 -0.057 0.000 3.098 15 T HA 0.110 4.460 4.350 0.000 0.000 0.266 15 T C 1.253 175.943 174.700 -0.016 0.000 1.145 15 T CA 0.848 62.934 62.100 -0.024 0.000 1.092 15 T CB 0.087 68.957 68.868 0.003 0.000 0.908 15 T HN 0.051 nan 8.240 nan 0.000 0.526 16 L N -1.243 119.970 121.223 -0.017 0.000 2.862 16 L HA 0.268 4.608 4.340 0.000 0.000 0.169 16 L C 2.274 179.136 176.870 -0.014 0.000 1.164 16 L CA 0.033 54.871 54.840 -0.003 0.000 0.858 16 L CB -0.528 41.547 42.059 0.027 0.000 1.329 16 L HN -0.042 nan 8.230 nan 0.000 0.514 17 D N 1.010 121.397 120.400 -0.023 0.000 2.248 17 D HA -0.261 4.379 4.640 0.000 0.000 0.191 17 D C 1.762 178.046 176.300 -0.027 0.000 1.013 17 D CA 2.133 56.119 54.000 -0.023 0.000 0.883 17 D CB 0.280 41.058 40.800 -0.038 0.000 0.915 17 D HN 0.403 nan 8.370 nan 0.000 0.448 18 A N -0.348 122.447 122.820 -0.041 0.000 1.942 18 A HA 0.021 4.341 4.320 0.000 0.000 0.209 18 A C 1.988 179.558 177.584 -0.023 0.000 1.214 18 A CA 0.741 52.758 52.037 -0.033 0.000 0.686 18 A CB -0.004 18.969 19.000 -0.044 0.000 0.871 18 A HN 0.132 nan 8.150 nan 0.000 0.460 19 S N -0.574 115.112 115.700 -0.023 0.000 2.840 19 S HA 0.434 4.904 4.470 0.000 0.000 0.235 19 S C 0.902 175.495 174.600 -0.012 0.000 0.968 19 S CA 0.667 58.856 58.200 -0.017 0.000 1.026 19 S CB -0.385 62.804 63.200 -0.018 0.000 0.788 19 S HN 0.763 nan 8.310 nan 0.000 0.487 20 A N -0.069 122.745 122.820 -0.009 0.000 2.530 20 A HA 0.339 4.659 4.320 0.000 0.000 0.214 20 A C 1.472 179.053 177.584 -0.004 0.000 1.352 20 A CA -0.018 52.017 52.037 -0.004 0.000 1.035 20 A CB -0.137 18.863 19.000 0.001 0.000 1.296 20 A HN 0.454 nan 8.150 nan 0.000 0.563 21 Q N 0.972 120.768 119.800 -0.007 0.000 2.432 21 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 21 Q C 1.464 177.461 176.000 -0.006 0.000 0.945 21 Q CA 1.522 57.322 55.803 -0.006 0.000 0.924 21 Q CB -0.299 28.434 28.738 -0.009 0.000 1.016 21 Q HN 0.653 nan 8.270 nan 0.000 0.503 22 K N -0.458 119.938 120.400 -0.007 0.000 2.044 22 K HA -0.019 4.301 4.320 0.000 0.000 0.204 22 K C 1.568 178.165 176.600 -0.005 0.000 1.049 22 K CA 1.082 57.365 56.287 -0.007 0.000 0.945 22 K CB -0.032 32.463 32.500 -0.008 0.000 0.724 22 K HN 0.138 nan 8.250 nan 0.000 0.440 23 I N 1.018 121.585 120.570 -0.004 0.000 2.657 23 I HA -0.200 3.970 4.170 0.000 0.000 0.261 23 I C 1.678 177.794 176.117 -0.002 0.000 1.212 23 I CA 1.240 62.538 61.300 -0.003 0.000 1.453 23 I CB -0.162 37.837 38.000 -0.002 0.000 1.092 23 I HN -0.076 nan 8.210 nan 0.000 0.452 24 V N -1.034 118.879 119.914 -0.002 0.000 3.661 24 V HA 0.131 4.251 4.120 0.000 0.000 0.271 24 V C 1.934 178.027 176.094 -0.001 0.000 1.315 24 V CA 0.388 62.687 62.300 -0.001 0.000 1.072 24 V CB -0.033 31.791 31.823 0.000 0.000 0.830 24 V HN 0.265 nan 8.190 nan 0.000 0.443 25 E N 1.176 121.374 120.200 -0.002 0.000 2.251 25 E HA 0.265 4.615 4.350 0.000 0.000 0.194 25 E C 1.349 177.947 176.600 -0.003 0.000 0.964 25 E CA 0.918 57.317 56.400 -0.003 0.000 0.868 25 E CB 0.525 30.223 29.700 -0.004 0.000 0.828 25 E HN 0.434 nan 8.360 nan 0.000 0.481 26 A N 0.310 123.128 122.820 -0.003 0.000 3.219 26 A HA 0.646 4.966 4.320 0.000 0.000 0.314 26 A C 0.487 178.070 177.584 -0.003 0.000 1.081 26 A CA 0.394 52.429 52.037 -0.003 0.000 0.995 26 A CB 0.115 19.113 19.000 -0.004 0.000 1.067 26 A HN 0.037 nan 8.150 nan 0.000 0.533 27 A N -0.263 122.556 122.820 -0.002 0.000 2.378 27 A HA 0.185 4.505 4.320 0.000 0.000 0.220 27 A C 0.907 178.490 177.584 -0.001 0.000 2.858 27 A CA 0.347 52.383 52.037 -0.002 0.000 1.613 27 A CB -0.497 18.502 19.000 -0.002 0.000 0.255 27 A HN 0.432 nan 8.150 nan 0.000 0.587 28 R N -0.575 119.924 120.500 -0.001 0.000 2.335 28 R HA 0.229 4.569 4.340 0.000 0.000 0.210 28 R C 0.367 176.667 176.300 -0.000 0.000 0.892 28 R CA 0.305 56.405 56.100 -0.000 0.000 1.048 28 R CB 0.208 30.508 30.300 -0.000 0.000 1.067 28 R HN 0.179 nan 8.270 nan 0.000 0.524 29 R N -0.447 120.053 120.500 -0.001 0.000 2.700 29 R HA 0.195 4.535 4.340 0.000 0.000 0.377 29 R C 0.103 176.403 176.300 -0.001 0.000 1.130 29 R CA 0.104 56.204 56.100 -0.001 0.000 1.055 29 R CB 1.196 31.495 30.300 -0.001 0.000 1.387 29 R HN 0.171 nan 8.270 nan 0.000 0.580 30 S N -3.684 112.015 115.700 -0.001 0.000 2.648 30 S HA 0.363 4.833 4.470 0.000 0.000 0.270 30 S C 0.740 175.340 174.600 -0.000 0.000 1.034 30 S CA -0.003 58.197 58.200 -0.001 0.000 1.376 30 S CB 0.985 64.184 63.200 -0.001 0.000 1.227 30 S HN 0.278 nan 8.310 nan 0.000 0.676 31 G N 1.118 109.918 108.800 -0.000 0.000 2.911 31 G HA2 0.725 4.685 3.960 0.000 0.000 0.299 31 G HA3 0.725 4.685 3.960 0.000 0.000 0.299 31 G C -0.530 174.370 174.900 0.000 0.000 1.283 31 G CA -0.239 44.861 45.100 -0.000 0.000 0.805 31 G HN 0.699 nan 8.290 nan 0.000 0.548 32 A N -0.396 122.425 122.820 0.001 0.000 2.492 32 A HA 0.307 4.627 4.320 0.000 0.000 0.236 32 A C 1.443 179.028 177.584 0.001 0.000 1.078 32 A CA 0.547 52.585 52.037 0.001 0.000 0.773 32 A CB 0.313 19.314 19.000 0.001 0.000 1.023 32 A HN 0.645 nan 8.150 nan 0.000 0.504 33 Q N -0.062 119.738 119.800 0.001 0.000 2.368 33 Q HA -0.021 4.319 4.340 0.000 0.000 0.210 33 Q C 0.039 176.040 176.000 0.002 0.000 0.982 33 Q CA 1.263 57.067 55.803 0.001 0.000 0.884 33 Q CB -0.757 27.982 28.738 0.002 0.000 0.933 33 Q HN 0.994 nan 8.270 nan 0.000 0.460 34 V N -0.187 119.728 119.914 0.002 0.000 3.524 34 V HA -0.224 3.896 4.120 0.000 0.000 0.504 34 V C 0.592 176.688 176.094 0.003 0.000 0.682 34 V CA 0.730 63.031 62.300 0.002 0.000 2.055 34 V CB -1.083 30.741 31.823 0.002 0.000 2.484 34 V HN 0.309 nan 8.190 nan 0.000 0.508 35 S N 3.115 118.817 115.700 0.004 0.000 2.981 35 S HA 0.354 4.824 4.470 0.000 0.000 0.235 35 S C 1.117 175.721 174.600 0.006 0.000 0.983 35 S CA 1.200 59.403 58.200 0.005 0.000 1.051 35 S CB -0.787 62.416 63.200 0.005 0.000 0.814 35 S HN 2.204 nan 8.310 nan 0.000 0.518 36 G N 2.898 111.701 108.800 0.005 0.000 2.707 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.279 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.279 36 G C -2.924 171.980 174.900 0.007 0.000 1.345 36 G CA -0.714 44.389 45.100 0.005 0.000 0.912 36 G HN 0.326 nan 8.290 nan 0.000 0.563 37 P HA 0.499 nan 4.420 nan 0.000 0.293 37 P C -0.297 177.012 177.300 0.014 0.000 1.313 37 P CA -0.265 62.842 63.100 0.011 0.000 0.787 37 P CB 0.671 32.377 31.700 0.010 0.000 0.910 38 I N 6.647 127.227 120.570 0.016 0.000 2.330 38 I HA 0.246 4.416 4.170 0.000 0.000 0.289 38 I C -0.999 175.134 176.117 0.027 0.000 1.001 38 I CA -2.773 58.539 61.300 0.019 0.000 1.193 38 I CB 1.871 39.881 38.000 0.017 0.000 1.345 38 I HN 0.143 nan 8.210 nan 0.000 0.461 39 P HA -0.153 nan 4.420 nan 0.000 0.210 39 P C 0.236 177.568 177.300 0.053 0.000 1.185 39 P CA 0.957 64.085 63.100 0.045 0.000 0.924 39 P CB 0.511 32.236 31.700 0.042 0.000 0.786 40 L N -2.286 118.963 121.223 0.042 0.000 0.716 40 L HA -0.066 4.274 4.340 0.000 0.000 0.364 40 L C -2.146 174.753 176.870 0.048 0.000 1.004 40 L CA -1.012 53.852 54.840 0.040 0.000 1.221 40 L CB -1.634 40.448 42.059 0.038 0.000 0.360 40 L HN 0.172 nan 8.230 nan 0.000 0.217 41 P HA -0.029 nan 4.420 nan 0.000 0.269 41 P C -0.307 177.011 177.300 0.031 0.000 1.200 41 P CA 0.221 63.339 63.100 0.030 0.000 0.779 41 P CB 0.283 31.993 31.700 0.015 0.000 0.841 42 T N 2.427 116.990 114.554 0.015 0.000 2.824 42 T HA 0.336 4.686 4.350 0.000 0.000 0.280 42 T C 0.430 175.103 174.700 -0.043 0.000 0.995 42 T CA -0.658 61.426 62.100 -0.027 0.000 1.009 42 T CB 0.908 69.731 68.868 -0.074 0.000 0.955 42 T HN 0.254 nan 8.240 nan 0.000 0.452 43 R N 2.480 122.952 120.500 -0.047 0.000 2.369 43 R HA 0.388 4.728 4.340 0.000 0.000 0.310 43 R C -0.729 175.542 176.300 -0.048 0.000 1.141 43 R CA -0.358 55.722 56.100 -0.034 0.000 1.116 43 R CB 0.685 30.982 30.300 -0.005 0.000 1.135 43 R HN 0.406 nan 8.270 nan 0.000 0.529 44 V N 4.595 124.471 119.914 -0.064 0.000 2.614 44 V HA 0.228 4.348 4.120 0.000 0.000 0.291 44 V C 0.655 176.702 176.094 -0.080 0.000 1.049 44 V CA -0.264 61.994 62.300 -0.069 0.000 1.038 44 V CB 1.024 32.805 31.823 -0.069 0.000 0.980 44 V HN 0.475 nan 8.190 nan 0.000 0.481 45 R N 4.834 125.291 120.500 -0.070 0.000 2.343 45 R HA 0.558 4.898 4.340 0.000 0.000 0.320 45 R C -0.484 175.659 176.300 -0.261 0.000 0.956 45 R CA -0.545 55.458 56.100 -0.161 0.000 0.836 45 R CB 1.664 31.951 30.300 -0.021 0.000 1.151 45 R HN 0.635 nan 8.270 nan 0.000 0.450 46 R N 2.329 122.543 120.500 -0.478 0.000 2.532 46 R HA 0.508 4.848 4.340 0.000 0.000 0.295 46 R C -0.717 175.138 176.300 -0.742 0.000 0.968 46 R CA -0.602 55.249 56.100 -0.414 0.000 0.916 46 R CB 1.319 31.434 30.300 -0.308 0.000 1.124 46 R HN 0.334 nan 8.270 nan 0.000 0.463 47 F N 0.321 120.297 119.950 0.044 0.000 2.577 47 F HA 0.242 4.769 4.527 0.000 0.000 0.344 47 F C 0.019 175.923 175.800 0.173 0.000 1.145 47 F CA -0.681 57.389 58.000 0.116 0.000 0.996 47 F CB 2.074 41.189 39.000 0.191 0.000 1.248 47 F HN 0.237 nan 8.300 nan 0.000 0.447 48 T N 3.310 118.020 114.554 0.260 0.000 2.743 48 T HA 0.529 4.879 4.350 0.000 0.000 0.293 48 T C -0.784 174.043 174.700 0.212 0.000 0.945 48 T CA -0.485 61.831 62.100 0.359 0.000 1.030 48 T CB 1.368 70.428 68.868 0.319 0.000 0.912 48 T HN 0.414 nan 8.240 nan 0.000 0.483 49 V N 6.182 126.179 119.914 0.139 0.000 2.612 49 V HA 0.440 4.560 4.120 0.000 0.000 0.301 49 V C -0.273 175.845 176.094 0.040 0.000 1.059 49 V CA -1.127 61.241 62.300 0.113 0.000 0.886 49 V CB 1.129 33.068 31.823 0.193 0.000 1.007 49 V HN 0.887 nan 8.190 nan 0.000 0.426 50 I N 6.775 127.366 120.570 0.034 0.000 2.948 50 I HA -0.016 4.154 4.170 0.000 0.000 0.303 50 I C 1.652 177.787 176.117 0.030 0.000 1.224 50 I CA 0.553 61.863 61.300 0.017 0.000 1.442 50 I CB 0.206 38.221 38.000 0.024 0.000 1.328 50 I HN 0.725 nan 8.210 nan 0.000 0.578 51 R N 4.192 124.704 120.500 0.020 0.000 2.055 51 R HA 0.039 4.379 4.340 0.000 0.000 0.226 51 R C 1.146 177.483 176.300 0.062 0.000 1.135 51 R CA 0.761 56.883 56.100 0.036 0.000 0.959 51 R CB -0.380 29.932 30.300 0.020 0.000 0.854 51 R HN 0.824 nan 8.270 nan 0.000 0.431 52 G N 2.521 111.370 108.800 0.081 0.000 2.398 52 G HA2 0.071 4.031 3.960 0.000 0.000 0.246 52 G HA3 0.071 4.031 3.960 0.000 0.000 0.246 52 G C -1.655 173.281 174.900 0.061 0.000 1.289 52 G CA -0.911 44.240 45.100 0.086 0.000 0.869 52 G HN 0.145 nan 8.290 nan 0.000 0.543 53 P HA 0.067 nan 4.420 nan 0.000 0.242 53 P C -0.432 176.966 177.300 0.163 0.000 1.197 53 P CA 0.434 63.584 63.100 0.084 0.000 0.765 53 P CB 0.054 31.789 31.700 0.059 0.000 0.936 54 F N 0.925 120.813 119.950 -0.103 0.000 2.654 54 F HA 0.284 4.811 4.527 0.000 0.000 0.314 54 F C 0.366 176.039 175.800 -0.211 0.000 1.116 54 F CA -0.949 56.972 58.000 -0.132 0.000 1.017 54 F CB 1.295 40.211 39.000 -0.141 0.000 1.285 54 F HN -0.143 nan 8.300 nan 0.000 0.448 55 K N 3.395 123.344 120.400 -0.752 0.000 2.179 55 K HA -0.341 3.979 4.320 0.000 0.000 0.144 55 K C -0.001 176.505 176.600 -0.157 0.000 1.469 55 K CA 1.287 57.253 56.287 -0.536 0.000 0.623 55 K CB -1.428 30.703 32.500 -0.615 0.000 0.552 55 K HN 1.065 nan 8.250 nan 0.000 0.958 56 H N 0.901 119.898 119.070 -0.121 0.000 2.594 56 H HA -0.141 4.415 4.556 -0.000 0.000 0.316 56 H C 0.324 175.615 175.328 -0.061 0.000 1.107 56 H CA 0.700 56.711 56.048 -0.061 0.000 1.133 56 H CB -1.356 28.392 29.762 -0.022 0.000 1.459 56 H HN 0.505 nan 8.280 nan 0.000 0.411 57 K N 0.062 120.483 120.400 0.034 0.000 2.687 57 K HA -0.036 4.284 4.320 0.000 0.000 0.197 57 K C 0.158 176.754 176.600 -0.006 0.000 1.018 57 K CA 1.083 57.368 56.287 -0.003 0.000 1.035 57 K CB 0.356 32.838 32.500 -0.030 0.000 0.834 57 K HN 0.413 nan 8.250 nan 0.000 0.496 58 D N 0.001 120.399 120.400 -0.003 0.000 2.623 58 D HA 0.135 4.775 4.640 0.000 0.000 0.252 58 D C 0.059 176.334 176.300 -0.043 0.000 1.294 58 D CA 0.015 53.998 54.000 -0.028 0.000 0.824 58 D CB 0.928 41.707 40.800 -0.036 0.000 1.070 58 D HN 0.181 nan 8.370 nan 0.000 0.487 59 S N 0.304 115.984 115.700 -0.033 0.000 2.438 59 S HA 0.028 4.498 4.470 0.000 0.000 0.220 59 S C 1.241 175.778 174.600 -0.105 0.000 1.045 59 S CA 0.062 58.231 58.200 -0.051 0.000 0.940 59 S CB 0.896 64.091 63.200 -0.008 0.000 0.863 59 S HN 0.031 nan 8.310 nan 0.000 0.539 60 R N 0.932 121.374 120.500 -0.096 0.000 1.396 60 R HA -0.235 4.105 4.340 0.000 0.000 0.053 60 R C 0.103 176.251 176.300 -0.255 0.000 0.951 60 R CA 1.933 57.936 56.100 -0.162 0.000 1.960 60 R CB -1.673 28.487 30.300 -0.234 0.000 0.309 60 R HN 0.683 nan 8.270 nan 0.000 0.719 61 E N 1.003 121.002 120.200 -0.335 0.000 5.554 61 E HA -0.259 4.091 4.350 0.000 0.000 0.416 61 E C -1.129 175.161 176.600 -0.517 0.000 0.455 61 E CA 1.241 57.395 56.400 -0.411 0.000 1.025 61 E CB -0.260 29.227 29.700 -0.354 0.000 0.733 61 E HN 0.597 nan 8.360 nan 0.000 0.361 62 H N 3.380 122.211 119.070 -0.398 0.000 2.467 62 H HA 0.510 5.066 4.556 0.000 0.000 0.331 62 H C -0.424 174.664 175.328 -0.399 0.000 1.120 62 H CA -0.634 55.220 56.048 -0.323 0.000 1.270 62 H CB 0.820 30.504 29.762 -0.129 0.000 1.466 62 H HN 0.275 nan 8.280 nan 0.000 0.504 63 F N 1.767 121.874 119.950 0.261 0.000 2.529 63 F HA 0.230 4.757 4.527 -0.000 0.000 0.320 63 F C -0.237 175.727 175.800 0.274 0.000 1.118 63 F CA -0.923 57.200 58.000 0.205 0.000 0.915 63 F CB 1.861 40.956 39.000 0.158 0.000 1.161 63 F HN 0.586 nan 8.300 nan 0.000 0.445 64 E N 2.656 123.079 120.200 0.372 0.000 2.256 64 E HA 0.604 4.954 4.350 0.000 0.000 0.267 64 E C -1.671 175.024 176.600 0.159 0.000 0.892 64 E CA -1.172 55.371 56.400 0.239 0.000 0.775 64 E CB 2.935 32.689 29.700 0.091 0.000 1.207 64 E HN 0.486 nan 8.360 nan 0.000 0.420 65 L N 2.961 124.262 121.223 0.130 0.000 2.502 65 L HA 0.293 4.633 4.340 0.000 0.000 0.247 65 L C -0.677 176.116 176.870 -0.128 0.000 1.180 65 L CA -0.512 54.282 54.840 -0.076 0.000 0.956 65 L CB 0.287 42.313 42.059 -0.055 0.000 1.282 65 L HN 0.562 nan 8.230 nan 0.000 0.470 66 R N 0.793 121.223 120.500 -0.117 0.000 2.316 66 R HA 0.424 4.764 4.340 0.000 0.000 0.314 66 R C -0.654 175.580 176.300 -0.111 0.000 1.069 66 R CA -0.295 55.723 56.100 -0.136 0.000 0.959 66 R CB -0.087 30.104 30.300 -0.182 0.000 0.987 66 R HN 0.373 nan 8.270 nan 0.000 0.446 67 T N 4.156 118.685 114.554 -0.042 0.000 2.733 67 T HA 0.197 4.547 4.350 0.000 0.000 0.294 67 T C -0.222 174.432 174.700 -0.076 0.000 0.956 67 T CA -0.551 61.617 62.100 0.112 0.000 0.987 67 T CB 0.409 69.384 68.868 0.179 0.000 0.920 67 T HN 0.449 nan 8.240 nan 0.000 0.470 68 H N 2.832 121.993 119.070 0.151 0.000 2.499 68 H HA 0.502 5.058 4.556 -0.000 0.000 0.352 68 H C 0.140 175.510 175.328 0.071 0.000 1.237 68 H CA -0.620 55.487 56.048 0.099 0.000 1.343 68 H CB 1.111 30.941 29.762 0.112 0.000 1.578 68 H HN 0.495 nan 8.280 nan 0.000 0.577 69 N N 0.693 119.510 118.700 0.194 0.000 2.525 69 N HA 0.390 5.130 4.740 0.000 0.000 0.270 69 N C -0.556 175.006 175.510 0.086 0.000 1.321 69 N CA -0.720 52.395 53.050 0.107 0.000 0.797 69 N CB 2.797 41.327 38.487 0.072 0.000 1.529 69 N HN 0.395 nan 8.380 nan 0.000 0.491 70 R N 0.418 120.951 120.500 0.055 0.000 2.734 70 R HA 0.507 4.847 4.340 0.000 0.000 0.271 70 R C 0.107 176.422 176.300 0.027 0.000 1.021 70 R CA -0.583 55.541 56.100 0.039 0.000 0.893 70 R CB 1.331 31.651 30.300 0.034 0.000 1.244 70 R HN 0.495 nan 8.270 nan 0.000 0.464 71 L N -0.094 121.141 121.223 0.021 0.000 3.414 71 L HA 0.321 4.661 4.340 0.000 0.000 0.172 71 L C 0.685 177.561 176.870 0.011 0.000 1.268 71 L CA 0.200 55.049 54.840 0.015 0.000 0.871 71 L CB 0.049 42.116 42.059 0.015 0.000 1.470 71 L HN 0.469 nan 8.230 nan 0.000 0.600 72 V N -1.740 118.180 119.914 0.010 0.000 0.605 72 V HA -0.316 3.804 4.120 0.000 0.000 0.092 72 V C -0.725 175.372 176.094 0.006 0.000 1.711 72 V CA 0.944 63.248 62.300 0.007 0.000 3.356 72 V CB -1.043 30.783 31.823 0.005 0.000 0.637 72 V HN 0.725 nan 8.190 nan 0.000 0.655 73 D N 0.565 120.968 120.400 0.005 0.000 4.733 73 D HA -0.125 4.515 4.640 0.000 0.000 0.239 73 D C -0.730 175.572 176.300 0.003 0.000 1.075 73 D CA 1.311 55.313 54.000 0.004 0.000 1.258 73 D CB -0.436 40.367 40.800 0.005 0.000 0.761 73 D HN 0.707 nan 8.370 nan 0.000 0.378 74 I N 3.454 124.025 120.570 0.002 0.000 2.336 74 I HA 0.351 4.521 4.170 0.000 0.000 0.292 74 I C 0.970 177.088 176.117 0.001 0.000 0.991 74 I CA -1.126 60.175 61.300 0.002 0.000 1.227 74 I CB 0.980 38.980 38.000 0.001 0.000 1.366 74 I HN 0.171 nan 8.210 nan 0.000 0.466 75 I N 5.619 126.190 120.570 0.001 0.000 3.211 75 I HA 0.080 4.250 4.170 0.000 0.000 0.297 75 I C 0.529 176.646 176.117 0.001 0.000 1.095 75 I CA -0.299 61.001 61.300 0.001 0.000 1.239 75 I CB 0.089 38.090 38.000 0.001 0.000 1.455 75 I HN 0.818 nan 8.210 nan 0.000 0.630 76 N N 1.347 120.047 118.700 0.001 0.000 2.560 76 N HA -0.144 4.596 4.740 0.000 0.000 0.296 76 N C -2.511 172.999 175.510 0.000 0.000 1.257 76 N CA -0.180 52.870 53.050 0.000 0.000 0.717 76 N CB -1.345 37.143 38.487 0.000 0.000 0.951 76 N HN 0.407 nan 8.380 nan 0.000 0.542 77 P HA 0.043 nan 4.420 nan 0.000 0.252 77 P C 0.215 177.514 177.300 -0.000 0.000 1.727 77 P CA -0.126 62.974 63.100 -0.000 0.000 1.134 77 P CB -0.046 31.654 31.700 -0.000 0.000 1.876 78 N N 3.926 122.626 118.700 -0.000 0.000 2.471 78 N HA 0.195 4.935 4.740 0.000 0.000 0.290 78 N C 0.863 176.373 175.510 -0.001 0.000 1.345 78 N CA -0.235 52.815 53.050 -0.001 0.000 0.920 78 N CB 0.531 39.018 38.487 -0.000 0.000 1.093 78 N HN 0.058 nan 8.380 nan 0.000 0.499 79 R N -1.657 118.842 120.500 -0.001 0.000 2.383 79 R HA 0.163 4.503 4.340 0.000 0.000 0.205 79 R C 1.546 177.845 176.300 -0.001 0.000 0.875 79 R CA 0.149 56.249 56.100 -0.001 0.000 1.039 79 R CB -0.562 29.738 30.300 -0.001 0.000 1.267 79 R HN 0.397 nan 8.270 nan 0.000 0.635 80 K N 1.150 121.549 120.400 -0.001 0.000 2.365 80 K HA 0.112 4.432 4.320 0.000 0.000 0.197 80 K C 1.373 177.972 176.600 -0.001 0.000 1.042 80 K CA 1.123 57.409 56.287 -0.001 0.000 0.987 80 K CB -0.001 32.499 32.500 -0.001 0.000 0.779 80 K HN -0.029 nan 8.250 nan 0.000 0.484 81 T N 0.597 115.151 114.554 -0.001 0.000 2.896 81 T HA 0.053 4.403 4.350 0.000 0.000 0.263 81 T C 1.541 176.240 174.700 -0.002 0.000 1.050 81 T CA 0.993 63.092 62.100 -0.001 0.000 1.140 81 T CB -0.066 68.802 68.868 -0.001 0.000 0.877 81 T HN 0.133 nan 8.240 nan 0.000 0.457 82 I N 0.809 121.378 120.570 -0.002 0.000 3.001 82 I HA -0.032 4.138 4.170 0.000 0.000 0.268 82 I C 2.371 178.486 176.117 -0.002 0.000 1.267 82 I CA 0.838 62.137 61.300 -0.002 0.000 1.472 82 I CB -0.206 37.793 38.000 -0.002 0.000 1.089 82 I HN 0.148 nan 8.210 nan 0.000 0.468 83 E N 0.976 121.175 120.200 -0.002 0.000 2.051 83 E HA -0.155 4.195 4.350 0.000 0.000 0.189 83 E C 2.175 178.773 176.600 -0.003 0.000 0.979 83 E CA 0.983 57.382 56.400 -0.002 0.000 0.803 83 E CB -0.029 29.670 29.700 -0.002 0.000 0.761 83 E HN 0.420 nan 8.360 nan 0.000 0.451 84 Q N -0.160 119.638 119.800 -0.003 0.000 2.135 84 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 84 Q C 1.701 177.699 176.000 -0.003 0.000 0.981 84 Q CA 0.969 56.770 55.803 -0.003 0.000 0.856 84 Q CB -0.068 28.669 28.738 -0.003 0.000 0.902 84 Q HN 0.262 nan 8.270 nan 0.000 0.425 85 L N -1.137 120.084 121.223 -0.003 0.000 2.338 85 L HA 0.009 4.349 4.340 0.000 0.000 0.202 85 L C 1.487 178.354 176.870 -0.004 0.000 1.208 85 L CA -0.153 54.684 54.840 -0.004 0.000 2.369 85 L CB -0.372 41.685 42.059 -0.004 0.000 2.113 85 L HN 0.160 nan 8.230 nan 0.000 1.047 86 M N -1.414 118.183 119.600 -0.004 0.000 3.739 86 M HA -0.299 4.181 4.480 0.000 0.000 0.131 86 M C 0.188 176.484 176.300 -0.005 0.000 0.686 86 M CA 2.434 57.731 55.300 -0.004 0.000 0.661 86 M CB -1.454 31.143 32.600 -0.004 0.000 1.566 86 M HN 0.515 nan 8.290 nan 0.000 0.250 87 T N 1.032 115.583 114.554 -0.005 0.000 3.305 87 T HA 0.647 4.997 4.350 0.000 0.000 0.309 87 T C -1.078 173.618 174.700 -0.006 0.000 0.889 87 T CA -0.390 61.706 62.100 -0.006 0.000 1.386 87 T CB 0.358 69.223 68.868 -0.006 0.000 0.929 87 T HN 0.353 nan 8.240 nan 0.000 0.538 88 L N 4.204 125.423 121.223 -0.007 0.000 2.680 88 L HA 0.520 4.860 4.340 0.000 0.000 0.260 88 L C -1.183 175.682 176.870 -0.008 0.000 0.975 88 L CA -0.619 54.217 54.840 -0.007 0.000 0.920 88 L CB 1.318 43.374 42.059 -0.006 0.000 1.234 88 L HN 0.583 nan 8.230 nan 0.000 0.429 89 D N 2.865 123.260 120.400 -0.009 0.000 2.970 89 D HA 0.430 5.070 4.640 0.000 0.000 0.344 89 D C -0.396 175.898 176.300 -0.011 0.000 1.365 89 D CA -0.450 53.544 54.000 -0.010 0.000 0.910 89 D CB 2.007 42.800 40.800 -0.011 0.000 1.445 89 D HN 0.295 nan 8.370 nan 0.000 0.532 90 L N -1.020 120.195 121.223 -0.012 0.000 3.635 90 L HA 0.233 4.573 4.340 0.000 0.000 0.338 90 L C -2.287 174.575 176.870 -0.014 0.000 1.275 90 L CA -0.738 54.094 54.840 -0.012 0.000 1.092 90 L CB 0.992 43.043 42.059 -0.012 0.000 1.465 90 L HN 0.214 nan 8.230 nan 0.000 0.625 91 P HA 0.312 nan 4.420 nan 0.000 0.288 91 P C -0.125 177.164 177.300 -0.020 0.000 1.267 91 P CA -0.010 63.079 63.100 -0.018 0.000 0.815 91 P CB 2.553 34.241 31.700 -0.021 0.000 0.989 92 T N 0.530 115.073 114.554 -0.018 0.000 2.999 92 T HA 0.151 4.501 4.350 0.000 0.000 0.247 92 T C 1.351 176.034 174.700 -0.028 0.000 1.012 92 T CA 0.600 62.689 62.100 -0.018 0.000 1.048 92 T CB -0.009 68.854 68.868 -0.009 0.000 1.020 92 T HN 0.585 nan 8.240 nan 0.000 0.478 93 G N 1.815 110.599 108.800 -0.027 0.000 3.782 93 G HA2 0.504 4.464 3.960 0.000 0.000 0.288 93 G HA3 0.504 4.464 3.960 0.000 0.000 0.288 93 G C -0.347 174.496 174.900 -0.095 0.000 1.300 93 G CA -0.116 44.955 45.100 -0.049 0.000 1.261 93 G HN 0.288 nan 8.290 nan 0.000 0.591 94 V N -0.511 119.349 119.914 -0.090 0.000 3.007 94 V HA 0.586 4.706 4.120 0.000 0.000 0.311 94 V C -0.695 175.342 176.094 -0.095 0.000 1.120 94 V CA -0.988 61.256 62.300 -0.093 0.000 0.980 94 V CB 2.571 34.363 31.823 -0.051 0.000 1.033 94 V HN 0.330 nan 8.190 nan 0.000 0.429 95 E N 2.942 123.085 120.200 -0.096 0.000 2.908 95 E HA 0.408 4.758 4.350 0.000 0.000 0.291 95 E C -1.251 175.316 176.600 -0.054 0.000 1.154 95 E CA -0.294 56.060 56.400 -0.077 0.000 0.784 95 E CB 0.939 30.580 29.700 -0.098 0.000 1.500 95 E HN 0.654 nan 8.360 nan 0.000 0.382 96 I N 2.010 122.557 120.570 -0.037 0.000 2.823 96 I HA 0.216 4.386 4.170 0.000 0.000 0.290 96 I C 0.279 176.384 176.117 -0.019 0.000 1.091 96 I CA 0.161 61.447 61.300 -0.024 0.000 1.365 96 I CB 0.915 38.905 38.000 -0.018 0.000 1.427 96 I HN 0.393 nan 8.210 nan 0.000 0.583 97 E N 5.566 125.758 120.200 -0.013 0.000 2.304 97 E HA 0.541 4.891 4.350 0.000 0.000 0.277 97 E C -1.260 175.336 176.600 -0.005 0.000 0.898 97 E CA -0.567 55.828 56.400 -0.009 0.000 0.764 97 E CB 2.800 32.495 29.700 -0.009 0.000 1.216 97 E HN 0.464 nan 8.360 nan 0.000 0.419 98 I N -1.142 119.425 120.570 -0.004 0.000 3.042 98 I HA 0.657 4.827 4.170 0.000 0.000 0.310 98 I C -0.830 175.286 176.117 -0.002 0.000 1.117 98 I CA -0.943 60.355 61.300 -0.002 0.000 1.003 98 I CB 2.431 40.429 38.000 -0.003 0.000 1.228 98 I HN 0.388 nan 8.210 nan 0.000 0.443 99 K N 3.272 123.672 120.400 -0.001 0.000 3.072 99 K HA 0.370 4.690 4.320 0.000 0.000 0.216 99 K C -0.138 176.462 176.600 0.000 0.000 1.253 99 K CA 0.140 56.427 56.287 -0.000 0.000 0.891 99 K CB 0.754 33.254 32.500 0.000 0.000 1.224 99 K HN 1.077 nan 8.250 nan 0.000 0.570 100 T N 0.000 114.554 114.554 -0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658