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 3oar_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 6 I N 0.978 121.548 120.570 -0.001 0.000 2.498 6 I HA 0.393 4.563 4.170 0.000 0.000 0.290 6 I C -0.138 175.978 176.117 -0.001 0.000 1.032 6 I CA -0.604 60.696 61.300 -0.001 0.000 1.073 6 I CB 1.873 39.872 38.000 -0.001 0.000 1.251 6 I HN -0.106 nan 8.210 nan 0.000 0.426 7 R N 6.169 126.668 120.500 -0.001 0.000 2.396 7 R HA 0.452 4.792 4.340 0.000 0.000 0.292 7 R C -0.395 175.904 176.300 -0.001 0.000 1.240 7 R CA -0.382 55.717 56.100 -0.001 0.000 1.270 7 R CB 0.226 30.526 30.300 -0.000 0.000 1.108 7 R HN 0.627 nan 8.270 nan 0.000 0.573 8 I N -0.373 120.196 120.570 -0.001 0.000 2.268 8 I HA 0.238 4.408 4.170 0.000 0.000 0.298 8 I C -0.232 175.884 176.117 -0.002 0.000 1.185 8 I CA -0.477 60.821 61.300 -0.003 0.000 1.548 8 I CB -0.036 37.963 38.000 -0.002 0.000 1.492 8 I HN 0.153 nan 8.210 nan 0.000 0.711 9 R N 5.278 125.776 120.500 -0.003 0.000 2.457 9 R HA 0.234 4.574 4.340 0.000 0.000 0.335 9 R C -0.581 175.715 176.300 -0.006 0.000 1.003 9 R CA -0.005 56.093 56.100 -0.003 0.000 1.003 9 R CB 0.278 30.575 30.300 -0.005 0.000 0.950 9 R HN 0.673 nan 8.270 nan 0.000 0.428 10 L N 6.111 127.334 121.223 -0.001 0.000 2.302 10 L HA 0.163 4.503 4.340 0.000 0.000 0.285 10 L C 0.389 177.260 176.870 0.002 0.000 1.090 10 L CA -0.306 54.533 54.840 -0.002 0.000 0.866 10 L CB 0.109 42.171 42.059 0.004 0.000 1.244 10 L HN 0.453 nan 8.230 nan 0.000 0.435 11 K N 3.162 123.550 120.400 -0.020 0.000 2.203 11 K HA 0.967 5.287 4.320 0.000 0.000 0.251 11 K C -1.063 175.489 176.600 -0.080 0.000 0.944 11 K CA -0.551 55.718 56.287 -0.029 0.000 0.829 11 K CB 3.039 35.510 32.500 -0.049 0.000 1.125 11 K HN 0.375 nan 8.250 nan 0.000 0.430 12 A N 1.926 124.704 122.820 -0.069 0.000 2.586 12 A HA 0.548 4.868 4.320 0.000 0.000 0.290 12 A C -0.660 176.901 177.584 -0.038 0.000 1.086 12 A CA -0.908 51.051 52.037 -0.130 0.000 0.665 12 A CB 0.262 19.247 19.000 -0.025 0.000 1.279 12 A HN 0.651 nan 8.150 nan 0.000 0.423 13 F N -0.115 119.871 119.950 0.060 0.000 2.473 13 F HA 0.120 4.647 4.527 0.000 0.000 0.294 13 F C 0.115 175.921 175.800 0.009 0.000 1.103 13 F CA 0.342 58.373 58.000 0.052 0.000 1.442 13 F CB 0.635 39.645 39.000 0.018 0.000 1.097 13 F HN 0.363 nan 8.300 nan 0.000 0.547 14 D N -0.658 119.822 120.400 0.133 0.000 2.462 14 D HA 0.126 4.766 4.640 0.000 0.000 0.245 14 D C 0.761 177.017 176.300 -0.074 0.000 1.122 14 D CA -0.193 53.755 54.000 -0.086 0.000 0.864 14 D CB 0.588 41.361 40.800 -0.045 0.000 1.098 14 D HN 0.131 nan 8.370 nan 0.000 0.541 15 H N 2.675 121.784 119.070 0.064 0.000 2.357 15 H HA -0.167 4.389 4.556 0.000 0.000 0.296 15 H C 1.459 176.784 175.328 -0.005 0.000 1.108 15 H CA 1.040 57.081 56.048 -0.011 0.000 1.273 15 H CB -0.155 29.555 29.762 -0.087 0.000 1.367 15 H HN 0.399 nan 8.280 nan 0.000 0.498 16 R N 0.082 120.604 120.500 0.035 0.000 2.174 16 R HA -0.143 4.197 4.340 0.000 0.000 0.253 16 R C 2.020 178.334 176.300 0.022 0.000 1.165 16 R CA 1.564 57.678 56.100 0.024 0.000 0.984 16 R CB -0.233 30.062 30.300 -0.008 0.000 0.873 16 R HN 0.200 nan 8.270 nan 0.000 0.456 17 L N -0.109 121.126 121.223 0.020 0.000 2.433 17 L HA 0.200 4.540 4.340 0.000 0.000 0.200 17 L C 1.901 178.786 176.870 0.025 0.000 1.059 17 L CA 0.758 55.609 54.840 0.019 0.000 0.835 17 L CB -0.095 41.972 42.059 0.014 0.000 1.076 17 L HN 0.045 nan 8.230 nan 0.000 0.481 18 I N -0.399 120.195 120.570 0.041 0.000 2.850 18 I HA -0.235 3.935 4.170 0.000 0.000 0.266 18 I C 1.585 177.722 176.117 0.034 0.000 1.257 18 I CA 1.351 62.676 61.300 0.043 0.000 1.465 18 I CB 0.023 38.070 38.000 0.078 0.000 1.091 18 I HN 0.400 nan 8.210 nan 0.000 0.467 19 D N -0.330 120.090 120.400 0.034 0.000 2.379 19 D HA -0.138 4.502 4.640 0.000 0.000 0.218 19 D C 1.931 178.239 176.300 0.014 0.000 1.006 19 D CA 0.393 54.405 54.000 0.019 0.000 0.893 19 D CB 0.075 40.886 40.800 0.019 0.000 1.019 19 D HN 0.280 nan 8.370 nan 0.000 0.503 20 Q N 0.508 120.318 119.800 0.016 0.000 2.170 20 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 20 Q C 1.788 177.792 176.000 0.008 0.000 0.976 20 Q CA 1.325 57.135 55.803 0.011 0.000 0.858 20 Q CB 0.039 28.784 28.738 0.011 0.000 0.907 20 Q HN 0.273 nan 8.270 nan 0.000 0.433 21 A N -0.020 122.805 122.820 0.008 0.000 1.855 21 A HA -0.126 4.194 4.320 0.000 0.000 0.215 21 A C 2.260 179.847 177.584 0.004 0.000 1.191 21 A CA 1.888 53.928 52.037 0.005 0.000 0.613 21 A CB -0.959 18.043 19.000 0.004 0.000 0.829 21 A HN 0.463 nan 8.150 nan 0.000 0.442 22 T N 0.684 115.242 114.554 0.006 0.000 2.803 22 T HA -0.064 4.286 4.350 0.000 0.000 0.269 22 T C 2.096 176.797 174.700 0.003 0.000 1.052 22 T CA 1.514 63.617 62.100 0.004 0.000 1.136 22 T CB -0.512 68.359 68.868 0.004 0.000 0.864 22 T HN 0.608 nan 8.240 nan 0.000 0.467 23 A N 2.129 124.951 122.820 0.003 0.000 1.829 23 A HA -0.153 4.167 4.320 0.000 0.000 0.216 23 A C 2.318 179.903 177.584 0.002 0.000 1.207 23 A CA 1.362 53.400 52.037 0.003 0.000 0.622 23 A CB -0.618 18.384 19.000 0.004 0.000 0.846 23 A HN 0.360 nan 8.150 nan 0.000 0.447 24 E N -0.192 120.009 120.200 0.002 0.000 2.153 24 E HA -0.112 4.238 4.350 0.000 0.000 0.194 24 E C 1.279 177.880 176.600 0.001 0.000 0.988 24 E CA 0.898 57.299 56.400 0.002 0.000 0.811 24 E CB -0.262 29.439 29.700 0.002 0.000 0.746 24 E HN 0.714 nan 8.360 nan 0.000 0.466 25 I N 0.822 121.392 120.570 0.001 0.000 3.838 25 I HA -0.018 4.152 4.170 0.000 0.000 0.320 25 I C 1.092 177.210 176.117 0.000 0.000 1.429 25 I CA -0.023 61.277 61.300 0.000 0.000 1.223 25 I CB 0.373 38.373 38.000 0.000 0.000 1.147 25 I HN -0.170 nan 8.210 nan 0.000 0.410 26 V N -0.561 119.353 119.914 0.001 0.000 3.180 26 V HA 0.080 4.200 4.120 0.000 0.000 0.246 26 V C 1.603 177.697 176.094 0.000 0.000 1.545 26 V CA 0.221 62.521 62.300 0.000 0.000 1.138 26 V CB 0.533 32.356 31.823 0.000 0.000 0.978 26 V HN 0.244 nan 8.190 nan 0.000 0.437 27 E N 0.190 120.391 120.200 0.000 0.000 2.445 27 E HA 0.079 4.429 4.350 0.000 0.000 0.189 27 E C 1.412 178.013 176.600 0.000 0.000 1.069 27 E CA 0.646 57.046 56.400 0.000 0.000 0.871 27 E CB 0.771 30.471 29.700 0.000 0.000 0.991 27 E HN 0.518 nan 8.360 nan 0.000 0.481 28 T N -1.656 112.898 114.554 0.000 0.000 2.989 28 T HA 0.278 4.628 4.350 0.000 0.000 0.250 28 T C 1.477 176.177 174.700 -0.000 0.000 0.981 28 T CA 0.668 62.768 62.100 0.000 0.000 0.980 28 T CB 0.382 69.250 68.868 0.000 0.000 1.133 28 T HN 0.148 nan 8.240 nan 0.000 0.489 29 A N 1.157 123.977 122.820 -0.000 0.000 1.993 29 A HA 0.322 4.642 4.320 0.000 0.000 0.207 29 A C 2.121 179.705 177.584 -0.000 0.000 1.224 29 A CA 0.664 52.701 52.037 -0.000 0.000 0.749 29 A CB -0.277 18.723 19.000 -0.000 0.000 0.884 29 A HN 0.304 nan 8.150 nan 0.000 0.467 30 K N 0.593 120.993 120.400 -0.000 0.000 2.366 30 K HA -0.031 4.289 4.320 0.000 0.000 0.198 30 K C 1.888 178.488 176.600 -0.000 0.000 1.044 30 K CA 0.690 56.977 56.287 -0.000 0.000 0.973 30 K CB -0.230 32.270 32.500 -0.000 0.000 0.767 30 K HN 0.467 nan 8.250 nan 0.000 0.475 31 R N 0.698 121.198 120.500 -0.000 0.000 2.089 31 R HA -0.067 4.273 4.340 0.000 0.000 0.222 31 R C 0.393 176.693 176.300 -0.000 0.000 1.151 31 R CA 1.558 57.658 56.100 -0.000 0.000 0.908 31 R CB -0.882 29.418 30.300 0.000 0.000 0.813 31 R HN 0.102 nan 8.270 nan 0.000 0.440 32 T N 0.055 114.609 114.554 -0.000 0.000 2.817 32 T HA 0.282 4.632 4.350 0.000 0.000 0.295 32 T C -0.148 174.552 174.700 -0.000 0.000 0.958 32 T CA 0.801 62.901 62.100 -0.000 0.000 1.157 32 T CB 0.095 68.963 68.868 -0.000 0.000 0.898 32 T HN 0.678 nan 8.240 nan 0.000 0.536 33 G N 3.895 112.695 108.800 -0.000 0.000 3.038 33 G HA2 0.096 4.056 3.960 0.000 0.000 0.241 33 G HA3 0.096 4.056 3.960 0.000 0.000 0.241 33 G C 0.272 175.172 174.900 -0.000 0.000 0.968 33 G CA -0.313 44.787 45.100 -0.000 0.000 0.949 33 G HN 1.525 nan 8.290 nan 0.000 0.394 34 A N 1.942 124.762 122.820 -0.000 0.000 3.125 34 A HA 0.394 4.714 4.320 0.000 0.000 0.272 34 A C 1.583 179.167 177.584 -0.000 0.000 1.976 34 A CA 1.595 53.632 52.037 -0.000 0.000 1.502 34 A CB 0.049 19.049 19.000 -0.000 0.000 0.959 34 A HN 1.040 nan 8.150 nan 0.000 0.608 35 Q N 1.087 120.887 119.800 -0.000 0.000 1.896 35 Q HA 0.070 4.410 4.340 0.000 0.000 0.205 35 Q C 0.408 176.408 176.000 0.000 0.000 0.978 35 Q CA 1.693 57.496 55.803 0.000 0.000 0.850 35 Q CB -0.327 28.410 28.738 -0.000 0.000 0.908 35 Q HN 0.934 nan 8.270 nan 0.000 0.431 36 V N 1.574 121.488 119.914 0.000 0.000 4.056 36 V HA -0.224 3.896 4.120 0.000 0.000 0.459 36 V C 0.349 176.443 176.094 0.000 0.000 0.682 36 V CA 1.042 63.342 62.300 0.000 0.000 1.872 36 V CB -1.105 30.718 31.823 -0.000 0.000 2.268 36 V HN 0.532 nan 8.190 nan 0.000 0.494 37 R N 2.542 123.042 120.500 0.000 0.000 2.476 37 R HA 0.484 4.824 4.340 0.000 0.000 0.276 37 R C 0.850 177.150 176.300 0.001 0.000 0.941 37 R CA 1.100 57.200 56.100 0.001 0.000 1.088 37 R CB 0.895 31.196 30.300 0.001 0.000 1.216 37 R HN 2.332 nan 8.270 nan 0.000 0.533 38 G N 1.714 110.514 108.800 0.000 0.000 2.981 38 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 38 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 38 G C -2.666 172.234 174.900 0.001 0.000 1.068 38 G CA -0.425 44.675 45.100 0.000 0.000 0.806 38 G HN 0.130 nan 8.290 nan 0.000 0.568 39 P HA 0.457 nan 4.420 nan 0.000 0.276 39 P C -0.304 176.998 177.300 0.002 0.000 1.253 39 P CA -0.135 62.966 63.100 0.002 0.000 0.766 39 P CB 0.918 32.618 31.700 0.000 0.000 0.845 40 I N 7.692 128.265 120.570 0.006 0.000 2.378 40 I HA 0.268 4.438 4.170 0.000 0.000 0.291 40 I C -1.060 175.066 176.117 0.016 0.000 0.992 40 I CA -2.593 58.712 61.300 0.008 0.000 1.154 40 I CB 1.843 39.848 38.000 0.008 0.000 1.315 40 I HN 0.220 nan 8.210 nan 0.000 0.448 41 P HA -0.035 nan 4.420 nan 0.000 0.213 41 P C -0.146 177.188 177.300 0.056 0.000 1.170 41 P CA 0.687 63.808 63.100 0.036 0.000 0.889 41 P CB 0.346 32.061 31.700 0.025 0.000 0.782 42 L N -2.542 118.707 121.223 0.042 0.000 0.585 42 L HA -0.117 4.223 4.340 0.000 0.000 0.356 42 L C -2.213 174.690 176.870 0.055 0.000 0.995 42 L CA -0.015 54.848 54.840 0.039 0.000 1.223 42 L CB -2.630 39.448 42.059 0.031 0.000 0.010 42 L HN 0.164 nan 8.230 nan 0.000 0.091 43 P HA 0.162 nan 4.420 nan 0.000 0.269 43 P C -0.020 177.271 177.300 -0.015 0.000 1.215 43 P CA -0.244 62.868 63.100 0.020 0.000 0.780 43 P CB 0.350 32.052 31.700 0.003 0.000 0.898 44 T N 1.748 116.247 114.554 -0.092 0.000 3.568 44 T HA 0.132 4.482 4.350 0.000 0.000 0.406 44 T C 1.352 175.955 174.700 -0.163 0.000 1.191 44 T CA -0.018 61.876 62.100 -0.343 0.000 1.041 44 T CB 0.254 68.775 68.868 -0.578 0.000 1.593 44 T HN 0.468 nan 8.240 nan 0.000 0.529 45 R N -0.473 119.938 120.500 -0.147 0.000 2.636 45 R HA 0.105 4.445 4.340 0.000 0.000 0.259 45 R C -0.406 175.891 176.300 -0.005 0.000 0.970 45 R CA -0.143 55.933 56.100 -0.040 0.000 1.107 45 R CB 0.278 30.583 30.300 0.007 0.000 1.687 45 R HN 0.691 nan 8.270 nan 0.000 0.527 46 K N 2.919 123.313 120.400 -0.009 0.000 4.756 46 K HA -0.186 4.134 4.320 0.000 0.000 0.273 46 K C -0.839 175.793 176.600 0.053 0.000 0.695 46 K CA 0.805 57.115 56.287 0.039 0.000 0.712 46 K CB -0.581 31.938 32.500 0.032 0.000 2.076 46 K HN 0.008 nan 8.250 nan 0.000 0.384 47 E N 3.405 123.659 120.200 0.090 0.000 2.491 47 E HA -0.079 4.271 4.350 0.000 0.000 0.250 47 E C 0.288 176.940 176.600 0.088 0.000 1.061 47 E CA 0.426 56.878 56.400 0.085 0.000 0.942 47 E CB 0.190 30.002 29.700 0.186 0.000 0.957 47 E HN 0.531 nan 8.360 nan 0.000 0.480 48 R N 2.196 122.668 120.500 -0.046 0.000 2.489 48 R HA 0.405 4.745 4.340 0.000 0.000 0.287 48 R C -0.353 175.836 176.300 -0.186 0.000 1.053 48 R CA 0.166 56.233 56.100 -0.054 0.000 1.036 48 R CB 0.198 30.446 30.300 -0.087 0.000 0.966 48 R HN 0.251 nan 8.270 nan 0.000 0.432 49 F N 0.899 120.882 119.950 0.056 0.000 2.588 49 F HA 0.312 4.839 4.527 0.000 0.000 0.314 49 F C -0.598 175.267 175.800 0.108 0.000 1.134 49 F CA -0.463 57.592 58.000 0.093 0.000 0.961 49 F CB 2.867 41.944 39.000 0.128 0.000 1.239 49 F HN 0.753 nan 8.300 nan 0.000 0.448 50 T N 1.855 116.594 114.554 0.308 0.000 3.109 50 T HA 0.696 5.046 4.350 0.000 0.000 0.311 50 T C -1.404 173.417 174.700 0.202 0.000 1.011 50 T CA -0.709 61.501 62.100 0.183 0.000 1.026 50 T CB 1.041 69.944 68.868 0.058 0.000 1.047 50 T HN 0.764 nan 8.240 nan 0.000 0.448 51 V N 2.495 122.535 119.914 0.209 0.000 2.823 51 V HA 0.768 4.888 4.120 0.000 0.000 0.312 51 V C -0.087 176.074 176.094 0.111 0.000 1.072 51 V CA -1.372 61.033 62.300 0.175 0.000 0.937 51 V CB 1.564 33.514 31.823 0.211 0.000 1.013 51 V HN 1.063 nan 8.190 nan 0.000 0.430 52 L N 2.655 123.925 121.223 0.079 0.000 2.482 52 L HA 0.255 4.595 4.340 0.000 0.000 0.273 52 L C 1.194 178.099 176.870 0.058 0.000 1.228 52 L CA 0.644 55.515 54.840 0.051 0.000 0.827 52 L CB 0.863 42.946 42.059 0.040 0.000 1.099 52 L HN 0.844 nan 8.230 nan 0.000 0.494 53 I N -0.454 120.140 120.570 0.039 0.000 3.445 53 I HA 0.031 4.201 4.170 0.000 0.000 0.288 53 I C 1.133 177.272 176.117 0.037 0.000 1.198 53 I CA 0.258 61.583 61.300 0.042 0.000 1.417 53 I CB 0.773 38.789 38.000 0.026 0.000 1.205 53 I HN 0.554 nan 8.210 nan 0.000 0.448 54 S N 2.045 117.762 115.700 0.028 0.000 2.548 54 S HA 0.224 4.694 4.470 0.000 0.000 0.277 54 S C -1.110 173.521 174.600 0.052 0.000 1.315 54 S CA -1.298 56.921 58.200 0.032 0.000 1.050 54 S CB 0.884 64.094 63.200 0.016 0.000 0.918 54 S HN 0.181 nan 8.310 nan 0.000 0.497 55 P HA -0.074 nan 4.420 nan 0.000 0.223 55 P C -0.142 177.249 177.300 0.150 0.000 1.144 55 P CA 1.237 64.386 63.100 0.082 0.000 0.783 55 P CB -0.087 31.654 31.700 0.068 0.000 0.771 56 H N -1.933 117.143 119.070 0.009 0.000 3.129 56 H HA 0.351 4.907 4.556 0.000 0.000 0.342 56 H C -0.042 175.290 175.328 0.007 0.000 1.092 56 H CA -0.555 55.498 56.048 0.008 0.000 1.310 56 H CB 0.684 30.450 29.762 0.006 0.000 1.932 56 H HN -0.146 nan 8.280 nan 0.000 0.507 57 V N 3.975 123.664 119.914 -0.375 0.000 0.855 57 V HA -0.404 3.716 4.120 0.000 0.000 0.100 57 V C -0.076 175.933 176.094 -0.141 0.000 0.982 57 V CA 1.945 64.059 62.300 -0.310 0.000 3.011 57 V CB -0.440 31.102 31.823 -0.468 0.000 0.429 57 V HN 1.313 nan 8.190 nan 0.000 0.116 58 N N -1.130 117.503 118.700 -0.112 0.000 2.726 58 N HA -0.181 4.559 4.740 0.000 0.000 0.253 58 N C 0.334 175.821 175.510 -0.038 0.000 1.059 58 N CA 1.364 54.378 53.050 -0.059 0.000 0.701 58 N CB -0.894 37.568 38.487 -0.042 0.000 0.899 58 N HN 0.898 nan 8.380 nan 0.000 0.548 59 K N -1.273 119.104 120.400 -0.037 0.000 2.366 59 K HA 0.051 4.371 4.320 0.000 0.000 0.198 59 K C 0.387 176.977 176.600 -0.017 0.000 1.044 59 K CA 0.924 57.197 56.287 -0.022 0.000 0.973 59 K CB 0.134 32.622 32.500 -0.020 0.000 0.767 59 K HN 0.219 nan 8.250 nan 0.000 0.475 60 D N 0.341 120.729 120.400 -0.020 0.000 2.982 60 D HA 0.253 4.893 4.640 0.000 0.000 0.238 60 D C 0.149 176.439 176.300 -0.017 0.000 1.168 60 D CA 0.205 54.195 54.000 -0.017 0.000 0.947 60 D CB 0.195 40.984 40.800 -0.017 0.000 1.147 60 D HN 0.443 nan 8.370 nan 0.000 0.450 61 A N 0.426 123.236 122.820 -0.016 0.000 1.599 61 A HA 0.499 4.819 4.320 0.000 0.000 0.160 61 A C -0.381 177.191 177.584 -0.021 0.000 1.520 61 A CA -0.515 51.511 52.037 -0.018 0.000 2.369 61 A CB 0.641 19.633 19.000 -0.013 0.000 2.516 61 A HN 0.210 nan 8.150 nan 0.000 1.219 62 R N -0.522 119.969 120.500 -0.015 0.000 1.024 62 R HA -0.101 4.239 4.340 0.000 0.000 0.429 62 R C -1.819 174.447 176.300 -0.056 0.000 1.365 62 R CA 0.731 56.822 56.100 -0.015 0.000 1.302 62 R CB -0.868 29.428 30.300 -0.007 0.000 3.631 62 R HN 0.658 nan 8.270 nan 0.000 0.508 63 D N 1.626 121.976 120.400 -0.082 0.000 2.217 63 D HA 0.177 4.817 4.640 0.000 0.000 0.243 63 D C -0.431 175.598 176.300 -0.451 0.000 1.054 63 D CA -0.368 53.474 54.000 -0.263 0.000 0.838 63 D CB 1.114 41.757 40.800 -0.262 0.000 1.162 63 D HN 0.187 nan 8.370 nan 0.000 0.472 64 Q N 2.496 122.003 119.800 -0.489 0.000 2.230 64 Q HA 0.398 4.738 4.340 0.000 0.000 0.253 64 Q C -0.795 174.860 176.000 -0.576 0.000 0.919 64 Q CA -0.495 55.091 55.803 -0.363 0.000 0.908 64 Q CB 1.687 30.329 28.738 -0.160 0.000 1.245 64 Q HN 0.476 nan 8.270 nan 0.000 0.437 65 Y N -0.427 119.920 120.300 0.077 0.000 2.634 65 Y HA 0.487 5.037 4.550 -0.000 0.000 0.340 65 Y C -0.079 175.878 175.900 0.095 0.000 1.058 65 Y CA -0.986 57.151 58.100 0.062 0.000 1.081 65 Y CB 2.440 40.912 38.460 0.020 0.000 1.295 65 Y HN 0.615 nan 8.280 nan 0.000 0.487 66 E N 1.952 122.295 120.200 0.239 0.000 2.331 66 E HA 0.638 4.988 4.350 0.000 0.000 0.275 66 E C -1.893 174.756 176.600 0.081 0.000 0.895 66 E CA -0.767 55.724 56.400 0.152 0.000 0.753 66 E CB 1.967 31.731 29.700 0.107 0.000 1.216 66 E HN 0.651 nan 8.360 nan 0.000 0.434 67 I N 2.007 122.619 120.570 0.070 0.000 2.595 67 I HA 0.369 4.539 4.170 0.000 0.000 0.276 67 I C -0.383 175.784 176.117 0.082 0.000 1.109 67 I CA -0.952 60.328 61.300 -0.033 0.000 1.084 67 I CB 1.088 38.976 38.000 -0.187 0.000 1.206 67 I HN 0.365 nan 8.210 nan 0.000 0.486 68 R N 2.428 123.012 120.500 0.141 0.000 2.351 68 R HA 0.331 4.671 4.340 0.000 0.000 0.321 68 R C -0.666 175.793 176.300 0.265 0.000 1.182 68 R CA -0.304 55.893 56.100 0.162 0.000 1.011 68 R CB -0.414 30.042 30.300 0.260 0.000 1.048 68 R HN 0.438 nan 8.270 nan 0.000 0.490 69 T N 3.728 118.405 114.554 0.205 0.000 2.992 69 T HA 0.115 4.465 4.350 0.000 0.000 0.299 69 T C 0.119 174.830 174.700 0.018 0.000 1.027 69 T CA -0.460 61.763 62.100 0.204 0.000 1.001 69 T CB -0.034 68.948 68.868 0.190 0.000 1.005 69 T HN 0.450 nan 8.240 nan 0.000 0.599 70 H N 1.609 120.760 119.070 0.134 0.000 2.344 70 H HA 0.682 5.238 4.556 0.000 0.000 0.333 70 H C -0.220 175.129 175.328 0.035 0.000 1.607 70 H CA -0.575 55.526 56.048 0.087 0.000 1.455 70 H CB 1.112 30.945 29.762 0.118 0.000 1.716 70 H HN 0.328 nan 8.280 nan 0.000 0.646 71 L N -0.173 121.165 121.223 0.192 0.000 2.710 71 L HA 0.370 4.710 4.340 0.000 0.000 0.260 71 L C -1.294 175.617 176.870 0.069 0.000 0.993 71 L CA -0.600 54.293 54.840 0.087 0.000 0.877 71 L CB 1.777 43.866 42.059 0.050 0.000 1.461 71 L HN 0.521 nan 8.230 nan 0.000 0.413 72 R N 2.092 122.614 120.500 0.037 0.000 2.962 72 R HA 0.676 5.016 4.340 0.000 0.000 0.256 72 R C -0.587 175.721 176.300 0.015 0.000 1.199 72 R CA -0.506 55.608 56.100 0.024 0.000 1.012 72 R CB 0.926 31.237 30.300 0.018 0.000 1.289 72 R HN 0.781 nan 8.270 nan 0.000 0.462 73 L N -0.682 120.547 121.223 0.010 0.000 2.406 73 L HA 0.117 4.457 4.340 0.000 0.000 0.228 73 L C 0.947 177.819 176.870 0.004 0.000 1.081 73 L CA 0.202 55.045 54.840 0.006 0.000 1.089 73 L CB 0.113 42.176 42.059 0.007 0.000 2.191 73 L HN 0.397 nan 8.230 nan 0.000 0.520 74 V N -0.801 119.115 119.914 0.003 0.000 0.639 74 V HA -0.439 3.681 4.120 0.000 0.000 0.092 74 V C 0.189 176.284 176.094 0.001 0.000 1.425 74 V CA 2.081 64.382 62.300 0.002 0.000 3.259 74 V CB -1.042 30.782 31.823 0.001 0.000 0.513 74 V HN 0.801 nan 8.190 nan 0.000 0.516 75 D N -0.554 119.847 120.400 0.001 0.000 9.880 75 D HA -0.096 4.544 4.640 0.000 0.000 0.292 75 D C -0.948 175.353 176.300 0.000 0.000 2.792 75 D CA 1.212 55.213 54.000 0.001 0.000 2.581 75 D CB -0.370 40.430 40.800 0.001 0.000 1.070 75 D HN 0.651 nan 8.370 nan 0.000 0.795 76 I N 2.182 122.752 120.570 0.000 0.000 2.892 76 I HA 0.424 4.594 4.170 0.000 0.000 0.306 76 I C 1.254 177.372 176.117 0.000 0.000 1.078 76 I CA -0.962 60.338 61.300 0.000 0.000 1.032 76 I CB 2.267 40.267 38.000 -0.000 0.000 1.229 76 I HN 0.231 nan 8.210 nan 0.000 0.435 77 V N 0.977 120.891 119.914 -0.000 0.000 3.137 77 V HA 0.124 4.244 4.120 0.000 0.000 0.236 77 V C 0.193 176.287 176.094 -0.000 0.000 1.260 77 V CA 0.306 62.606 62.300 -0.000 0.000 1.244 77 V CB 0.176 31.999 31.823 0.000 0.000 1.016 77 V HN 0.600 nan 8.190 nan 0.000 0.477 78 E N 2.146 122.346 120.200 -0.000 0.000 2.166 78 E HA 0.211 4.561 4.350 0.000 0.000 0.279 78 E C -2.232 174.367 176.600 -0.000 0.000 1.095 78 E CA -2.153 54.246 56.400 -0.000 0.000 0.888 78 E CB 1.047 30.747 29.700 -0.000 0.000 1.041 78 E HN 0.254 nan 8.360 nan 0.000 0.414 79 P HA -0.015 nan 4.420 nan 0.000 0.271 79 P C -0.779 176.521 177.300 -0.000 0.000 1.535 79 P CA 0.079 63.178 63.100 -0.000 0.000 0.820 79 P CB -0.450 31.250 31.700 -0.000 0.000 1.606 80 T N -2.964 111.589 114.554 -0.000 0.000 2.779 80 T HA 0.105 4.455 4.350 0.000 0.000 0.296 80 T C 1.291 175.990 174.700 -0.000 0.000 0.938 80 T CA -0.594 61.506 62.100 -0.000 0.000 1.119 80 T CB 1.351 70.219 68.868 -0.000 0.000 0.891 80 T HN 0.048 nan 8.240 nan 0.000 0.526 81 E N 2.855 123.055 120.200 -0.000 0.000 2.082 81 E HA -0.250 4.100 4.350 0.000 0.000 0.215 81 E C 1.337 177.937 176.600 -0.000 0.000 1.048 81 E CA 1.883 58.283 56.400 -0.000 0.000 0.869 81 E CB -0.185 29.515 29.700 -0.000 0.000 0.773 81 E HN 0.864 nan 8.360 nan 0.000 0.466 82 K N -0.021 120.379 120.400 -0.000 0.000 3.120 82 K HA 0.039 4.359 4.320 0.000 0.000 0.275 82 K C 0.689 177.289 176.600 -0.000 0.000 0.914 82 K CA 0.673 56.960 56.287 -0.000 0.000 1.125 82 K CB -0.141 32.359 32.500 -0.000 0.000 1.053 82 K HN -0.020 nan 8.250 nan 0.000 0.450 83 T N -2.884 111.669 114.554 -0.000 0.000 3.310 83 T HA -0.005 4.345 4.350 0.000 0.000 0.266 83 T C 0.828 175.528 174.700 -0.001 0.000 0.842 83 T CA 0.274 62.374 62.100 -0.000 0.000 0.815 83 T CB -0.197 68.671 68.868 -0.000 0.000 1.247 83 T HN 0.133 nan 8.240 nan 0.000 0.697 84 V N -0.309 119.605 119.914 -0.001 0.000 3.355 84 V HA 0.399 4.519 4.120 0.000 0.000 0.210 84 V C 1.817 177.910 176.094 -0.001 0.000 1.157 84 V CA 0.924 63.223 62.300 -0.001 0.000 1.336 84 V CB -0.839 30.984 31.823 -0.001 0.000 1.317 84 V HN 0.083 nan 8.190 nan 0.000 0.503 85 D N 1.699 122.099 120.400 -0.001 0.000 2.221 85 D HA -0.051 4.589 4.640 0.000 0.000 0.204 85 D C 1.274 177.573 176.300 -0.001 0.000 0.982 85 D CA 1.683 55.683 54.000 -0.001 0.000 0.857 85 D CB -0.130 40.670 40.800 -0.001 0.000 0.934 85 D HN 0.682 nan 8.370 nan 0.000 0.475 86 A N 0.069 122.889 122.820 -0.001 0.000 3.282 86 A HA 0.342 4.662 4.320 0.000 0.000 0.287 86 A C 0.789 178.373 177.584 -0.001 0.000 1.366 86 A CA -0.232 51.804 52.037 -0.001 0.000 1.069 86 A CB -0.027 18.973 19.000 -0.001 0.000 1.109 86 A HN 0.277 nan 8.150 nan 0.000 0.638 87 L N -2.051 119.171 121.223 -0.001 0.000 3.760 87 L HA 0.133 4.473 4.340 0.000 0.000 0.405 87 L C 1.608 178.478 176.870 -0.001 0.000 0.943 87 L CA 0.644 55.483 54.840 -0.001 0.000 1.739 87 L CB -0.768 41.291 42.059 -0.001 0.000 2.459 87 L HN 0.555 nan 8.230 nan 0.000 0.586 88 M N -0.159 119.440 119.600 -0.001 0.000 2.213 88 M HA -0.123 4.357 4.480 0.000 0.000 0.263 88 M C 1.522 177.821 176.300 -0.002 0.000 1.062 88 M CA 1.512 56.811 55.300 -0.002 0.000 1.105 88 M CB -0.227 32.372 32.600 -0.002 0.000 1.385 88 M HN 0.081 nan 8.290 nan 0.000 0.417 89 R N 0.514 121.013 120.500 -0.001 0.000 2.404 89 R HA 0.160 4.500 4.340 0.000 0.000 0.236 89 R C 0.022 176.322 176.300 -0.001 0.000 1.044 89 R CA 0.162 56.262 56.100 -0.001 0.000 1.133 89 R CB 0.026 30.325 30.300 -0.001 0.000 1.142 89 R HN 0.300 nan 8.270 nan 0.000 0.512 90 L N 1.297 122.519 121.223 -0.001 0.000 2.980 90 L HA 0.184 4.524 4.340 0.000 0.000 0.314 90 L C -1.393 175.476 176.870 -0.002 0.000 1.303 90 L CA -0.407 54.432 54.840 -0.001 0.000 0.785 90 L CB 0.833 42.891 42.059 -0.001 0.000 1.190 90 L HN 0.050 nan 8.230 nan 0.000 0.567 91 D N 0.846 121.245 120.400 -0.002 0.000 2.518 91 D HA 0.172 4.812 4.640 0.000 0.000 0.230 91 D C 0.881 177.179 176.300 -0.003 0.000 1.138 91 D CA -0.508 53.490 54.000 -0.003 0.000 0.964 91 D CB 0.745 41.542 40.800 -0.004 0.000 1.011 91 D HN 0.198 nan 8.370 nan 0.000 0.517 92 L N -1.892 119.329 121.223 -0.002 0.000 2.948 92 L HA 0.490 4.830 4.340 0.000 0.000 0.259 92 L C 0.898 177.767 176.870 -0.002 0.000 1.136 92 L CA -0.273 54.566 54.840 -0.002 0.000 0.959 92 L CB -1.179 40.880 42.059 -0.001 0.000 1.370 92 L HN 0.187 nan 8.230 nan 0.000 0.552 93 A N 2.300 125.119 122.820 -0.002 0.000 2.729 93 A HA 0.528 4.848 4.320 0.000 0.000 0.291 93 A C 0.917 178.499 177.584 -0.003 0.000 1.574 93 A CA 0.670 52.706 52.037 -0.002 0.000 1.194 93 A CB -0.963 18.036 19.000 -0.001 0.000 1.047 93 A HN 0.570 nan 8.150 nan 0.000 0.578 94 A N 1.522 124.341 122.820 -0.002 0.000 2.248 94 A HA 0.838 5.158 4.320 0.000 0.000 0.316 94 A C 1.455 179.038 177.584 -0.001 0.000 1.101 94 A CA 0.244 52.279 52.037 -0.003 0.000 0.875 94 A CB 0.515 19.514 19.000 -0.002 0.000 1.207 94 A HN 2.354 nan 8.150 nan 0.000 0.504 95 G N -2.078 106.721 108.800 -0.001 0.000 2.475 95 G HA2 -0.080 3.880 3.960 0.000 0.000 0.209 95 G HA3 -0.080 3.880 3.960 0.000 0.000 0.209 95 G C 0.589 175.487 174.900 -0.003 0.000 1.127 95 G CA 0.737 45.839 45.100 0.003 0.000 0.681 95 G HN 2.197 nan 8.290 nan 0.000 0.517 96 V N -1.131 118.776 119.914 -0.011 0.000 3.267 96 V HA 0.824 4.944 4.120 0.000 0.000 0.317 96 V C -0.117 175.954 176.094 -0.038 0.000 1.131 96 V CA -0.363 61.919 62.300 -0.029 0.000 1.031 96 V CB 1.770 33.581 31.823 -0.021 0.000 1.159 96 V HN 0.314 nan 8.190 nan 0.000 0.454 97 D N -0.028 120.338 120.400 -0.057 0.000 2.198 97 D HA 0.485 5.125 4.640 0.000 0.000 0.245 97 D C -0.784 175.494 176.300 -0.036 0.000 1.079 97 D CA -0.201 53.767 54.000 -0.053 0.000 0.854 97 D CB 1.752 42.503 40.800 -0.082 0.000 1.148 97 D HN 0.466 nan 8.370 nan 0.000 0.456 98 V N 4.986 124.885 119.914 -0.026 0.000 2.320 98 V HA 0.179 4.299 4.120 0.000 0.000 0.257 98 V C 0.266 176.351 176.094 -0.015 0.000 0.996 98 V CA -0.744 61.545 62.300 -0.018 0.000 0.928 98 V CB 0.580 32.395 31.823 -0.012 0.000 1.169 98 V HN 0.553 nan 8.190 nan 0.000 0.475 99 Q N 2.927 122.717 119.800 -0.017 0.000 2.293 99 Q HA 0.580 4.920 4.340 0.000 0.000 0.251 99 Q C -1.017 174.978 176.000 -0.009 0.000 0.930 99 Q CA -0.210 55.585 55.803 -0.014 0.000 0.893 99 Q CB 1.394 30.123 28.738 -0.016 0.000 1.215 99 Q HN 0.663 nan 8.270 nan 0.000 0.425 100 I N 1.772 122.337 120.570 -0.007 0.000 2.493 100 I HA 0.427 4.597 4.170 0.000 0.000 0.298 100 I C -0.460 175.655 176.117 -0.004 0.000 0.998 100 I CA -0.626 60.670 61.300 -0.005 0.000 1.137 100 I CB 2.174 40.171 38.000 -0.004 0.000 1.310 100 I HN 0.506 nan 8.210 nan 0.000 0.445 101 S N 5.780 121.478 115.700 -0.003 0.000 2.537 101 S HA 0.775 5.245 4.470 0.000 0.000 0.271 101 S C -1.241 173.358 174.600 -0.002 0.000 1.148 101 S CA -0.488 57.711 58.200 -0.003 0.000 0.868 101 S CB 2.273 65.471 63.200 -0.003 0.000 1.115 101 S HN 0.505 nan 8.310 nan 0.000 0.461 102 L N 0.000 121.222 121.223 -0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 102 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502