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 3nff_1_G DATA FIRST_RESID 6 DATA SEQUENCE SIAIDSYQED PSVVVSNFFK GVRVPKDTEF QLYKKRKQDQ FVLHGENERL DATA SEQUENCE EYDGETDELT TKTNQYMVGL YDKQSGKINL YRAPVVTSKI VSK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.596 174.600 -0.006 0.000 1.055 6 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 6 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 7 I N 2.116 122.681 120.570 -0.007 0.000 2.234 7 I HA 0.422 4.593 4.170 0.002 0.000 0.287 7 I C 1.170 177.283 176.117 -0.007 0.000 1.131 7 I CA -0.251 61.045 61.300 -0.006 0.000 1.335 7 I CB -0.844 37.152 38.000 -0.007 0.000 1.511 7 I HN 0.857 nan 8.210 nan 0.000 0.588 8 A N 5.836 128.653 122.820 -0.005 0.000 2.546 8 A HA 0.240 4.561 4.320 0.002 0.000 0.243 8 A C 0.521 178.104 177.584 -0.001 0.000 1.063 8 A CA -0.060 51.975 52.037 -0.004 0.000 0.757 8 A CB -0.029 18.970 19.000 -0.002 0.000 0.991 8 A HN 0.587 nan 8.150 nan 0.000 0.503 9 I N 2.144 122.713 120.570 -0.002 0.000 2.692 9 I HA 0.008 4.179 4.170 0.002 0.000 0.284 9 I C 1.068 177.194 176.117 0.015 0.000 1.159 9 I CA 0.199 61.503 61.300 0.006 0.000 1.423 9 I CB 0.689 38.687 38.000 -0.004 0.000 1.380 9 I HN 0.813 nan 8.210 nan 0.000 0.580 10 D N 2.368 122.783 120.400 0.024 0.000 2.490 10 D HA 0.066 4.707 4.640 0.002 0.000 0.244 10 D C 0.146 176.468 176.300 0.037 0.000 0.979 10 D CA 0.834 54.849 54.000 0.025 0.000 0.924 10 D CB 0.577 41.389 40.800 0.020 0.000 1.075 10 D HN 0.599 nan 8.370 nan 0.000 0.488 11 S N -1.412 114.321 115.700 0.055 0.000 2.570 11 S HA 0.545 5.016 4.470 0.002 0.000 0.270 11 S C -1.486 173.200 174.600 0.143 0.000 1.149 11 S CA -0.919 57.325 58.200 0.074 0.000 0.837 11 S CB 2.232 65.455 63.200 0.039 0.000 1.124 11 S HN 0.125 nan 8.310 nan 0.000 0.465 12 Y N 0.788 121.084 120.300 -0.006 0.000 2.441 12 Y HA 0.667 5.218 4.550 0.002 0.000 0.334 12 Y C -1.292 174.604 175.900 -0.007 0.000 1.061 12 Y CA -0.404 57.691 58.100 -0.007 0.000 1.032 12 Y CB 2.009 40.465 38.460 -0.007 0.000 1.266 12 Y HN 0.941 nan 8.280 nan 0.000 0.441 13 Q N 3.851 123.230 119.800 -0.702 0.000 2.322 13 Q HA 0.400 4.741 4.340 0.002 0.000 0.265 13 Q C -0.441 175.035 176.000 -0.874 0.000 0.985 13 Q CA -0.200 55.242 55.803 -0.603 0.000 0.849 13 Q CB 1.931 30.501 28.738 -0.279 0.000 1.274 13 Q HN 0.839 nan 8.270 nan 0.000 0.449 14 E N 1.829 121.662 120.200 -0.611 0.000 2.075 14 E HA 0.026 4.378 4.350 0.002 0.000 0.190 14 E C -0.456 176.039 176.600 -0.174 0.000 0.969 14 E CA 0.535 56.731 56.400 -0.340 0.000 0.815 14 E CB 0.390 30.008 29.700 -0.136 0.000 0.776 14 E HN 0.681 nan 8.360 nan 0.000 0.457 15 D N 2.331 122.644 120.400 -0.146 0.000 2.472 15 D HA 0.009 4.650 4.640 0.002 0.000 0.237 15 D C -2.207 174.041 176.300 -0.087 0.000 1.141 15 D CA -0.650 53.296 54.000 -0.091 0.000 0.875 15 D CB 0.241 40.996 40.800 -0.075 0.000 1.192 15 D HN -0.049 nan 8.370 nan 0.000 0.450 16 P HA -0.034 nan 4.420 nan 0.000 0.261 16 P C 0.251 177.515 177.300 -0.060 0.000 1.203 16 P CA 0.293 63.359 63.100 -0.057 0.000 0.767 16 P CB 0.604 32.276 31.700 -0.046 0.000 0.785 17 S N 2.505 118.168 115.700 -0.063 0.000 3.526 17 S HA 0.135 4.606 4.470 0.002 0.000 0.222 17 S C 0.570 175.135 174.600 -0.058 0.000 1.001 17 S CA -0.006 58.158 58.200 -0.060 0.000 0.831 17 S CB -0.331 62.830 63.200 -0.065 0.000 0.941 17 S HN 0.314 nan 8.310 nan 0.000 0.585 18 V N 2.662 122.540 119.914 -0.059 0.000 2.713 18 V HA 0.806 4.927 4.120 0.002 0.000 0.307 18 V C -1.326 174.726 176.094 -0.069 0.000 1.052 18 V CA -0.616 61.645 62.300 -0.065 0.000 0.967 18 V CB 1.760 33.548 31.823 -0.059 0.000 1.019 18 V HN 0.431 nan 8.190 nan 0.000 0.459 19 V N 6.227 126.087 119.914 -0.090 0.000 2.398 19 V HA 0.348 4.469 4.120 0.002 0.000 0.282 19 V C -0.153 175.866 176.094 -0.126 0.000 1.014 19 V CA -0.651 61.591 62.300 -0.097 0.000 0.838 19 V CB 1.270 33.038 31.823 -0.091 0.000 1.018 19 V HN 0.732 nan 8.190 nan 0.000 0.432 20 V N 3.358 123.208 119.914 -0.107 0.000 2.521 20 V HA 0.259 4.380 4.120 0.002 0.000 0.286 20 V C 0.727 176.720 176.094 -0.168 0.000 1.034 20 V CA 0.560 62.789 62.300 -0.118 0.000 1.045 20 V CB 1.336 33.108 31.823 -0.085 0.000 0.974 20 V HN 0.853 nan 8.190 nan 0.000 0.480 21 S N 3.905 119.463 115.700 -0.236 0.000 2.472 21 S HA 0.469 4.941 4.470 0.002 0.000 0.303 21 S C -0.286 174.024 174.600 -0.484 0.000 1.099 21 S CA -0.739 57.204 58.200 -0.428 0.000 1.077 21 S CB 0.832 63.662 63.200 -0.616 0.000 1.031 21 S HN 0.852 nan 8.310 nan 0.000 0.487 22 N N 3.847 122.256 118.700 -0.485 0.000 2.621 22 N HA 0.438 5.179 4.740 0.002 0.000 0.237 22 N C -0.355 174.968 175.510 -0.313 0.000 0.997 22 N CA -0.366 52.501 53.050 -0.305 0.000 0.918 22 N CB 0.138 38.541 38.487 -0.140 0.000 1.122 22 N HN 0.447 nan 8.380 nan 0.000 0.510 23 F N 2.119 122.049 119.950 -0.032 0.000 2.213 23 F HA 0.442 4.970 4.527 0.002 0.000 0.272 23 F C 0.544 176.432 175.800 0.146 0.000 1.095 23 F CA 0.076 58.084 58.000 0.012 0.000 1.128 23 F CB -0.157 38.730 39.000 -0.189 0.000 1.091 23 F HN 0.315 nan 8.300 nan 0.000 0.530 24 F N -2.590 117.514 119.950 0.256 0.000 2.773 24 F HA 0.493 5.021 4.527 0.002 0.000 0.314 24 F C -1.071 174.795 175.800 0.110 0.000 1.160 24 F CA -2.136 55.944 58.000 0.134 0.000 0.920 24 F CB 0.804 39.868 39.000 0.106 0.000 1.323 24 F HN -0.365 nan 8.300 nan 0.000 0.457 25 K N 1.092 121.664 120.400 0.287 0.000 2.383 25 K HA 0.466 4.787 4.320 0.002 0.000 0.286 25 K C 0.408 177.121 176.600 0.187 0.000 1.051 25 K CA 0.765 57.148 56.287 0.159 0.000 0.974 25 K CB 0.406 32.987 32.500 0.136 0.000 0.968 25 K HN 1.233 nan 8.250 nan 0.000 0.475 26 G N 1.739 110.563 108.800 0.040 0.000 2.370 26 G HA2 -0.197 3.764 3.960 0.002 0.000 0.268 26 G HA3 -0.197 3.764 3.960 0.002 0.000 0.268 26 G C -0.038 174.831 174.900 -0.053 0.000 1.122 26 G CA -0.249 44.871 45.100 0.033 0.000 0.963 26 G HN 0.404 nan 8.290 nan 0.000 0.500 27 V N -0.937 118.788 119.914 -0.316 0.000 2.775 27 V HA 0.546 4.667 4.120 0.002 0.000 0.299 27 V C 1.035 177.002 176.094 -0.212 0.000 1.062 27 V CA -0.309 61.684 62.300 -0.511 0.000 1.063 27 V CB 1.206 32.608 31.823 -0.701 0.000 0.994 27 V HN 0.462 nan 8.190 nan 0.000 0.483 28 R N 2.066 122.471 120.500 -0.158 0.000 2.335 28 R HA 0.559 4.900 4.340 0.002 0.000 0.302 28 R C -1.417 174.816 176.300 -0.113 0.000 1.147 28 R CA -0.354 55.698 56.100 -0.080 0.000 1.111 28 R CB 1.507 31.801 30.300 -0.009 0.000 1.122 28 R HN 0.629 nan 8.270 nan 0.000 0.557 29 V N 4.101 123.948 119.914 -0.111 0.000 2.313 29 V HA 0.315 4.437 4.120 0.002 0.000 0.278 29 V C -1.607 174.486 176.094 -0.003 0.000 1.017 29 V CA -1.767 60.488 62.300 -0.075 0.000 0.823 29 V CB 0.875 32.652 31.823 -0.076 0.000 1.010 29 V HN 0.576 nan 8.190 nan 0.000 0.443 30 P HA 0.284 nan 4.420 nan 0.000 0.275 30 P C 0.932 178.261 177.300 0.049 0.000 1.270 30 P CA -0.693 62.419 63.100 0.021 0.000 0.791 30 P CB 0.805 32.511 31.700 0.010 0.000 1.089 31 K N 0.350 120.772 120.400 0.037 0.000 2.137 31 K HA -0.113 4.208 4.320 0.002 0.000 0.202 31 K C 1.228 177.859 176.600 0.051 0.000 1.052 31 K CA 1.659 57.972 56.287 0.044 0.000 0.961 31 K CB -0.872 31.643 32.500 0.026 0.000 0.741 31 K HN 0.304 nan 8.250 nan 0.000 0.452 32 D N 1.602 122.023 120.400 0.034 0.000 2.263 32 D HA -0.096 4.545 4.640 0.002 0.000 0.208 32 D C 0.003 176.319 176.300 0.027 0.000 0.971 32 D CA 0.784 54.800 54.000 0.025 0.000 0.867 32 D CB 0.056 40.862 40.800 0.010 0.000 0.929 32 D HN 0.183 nan 8.370 nan 0.000 0.492 33 T N 0.477 115.055 114.554 0.041 0.000 2.750 33 T HA 0.066 4.417 4.350 0.002 0.000 0.286 33 T C -0.528 174.219 174.700 0.078 0.000 0.911 33 T CA -0.202 61.901 62.100 0.005 0.000 1.130 33 T CB 0.250 69.089 68.868 -0.049 0.000 0.873 33 T HN 0.032 nan 8.240 nan 0.000 0.536 34 E N 4.210 124.414 120.200 0.007 0.000 2.167 34 E HA 0.355 4.706 4.350 0.002 0.000 0.284 34 E C -0.656 175.959 176.600 0.025 0.000 1.016 34 E CA -0.254 56.195 56.400 0.081 0.000 0.817 34 E CB 0.717 30.443 29.700 0.043 0.000 1.080 34 E HN 0.570 nan 8.360 nan 0.000 0.397 35 F N 2.016 121.978 119.950 0.021 0.000 2.397 35 F HA 0.327 4.855 4.527 0.002 0.000 0.331 35 F C 0.339 176.131 175.800 -0.012 0.000 1.090 35 F CA -0.750 57.266 58.000 0.027 0.000 1.065 35 F CB 1.313 40.335 39.000 0.037 0.000 1.184 35 F HN 0.254 nan 8.300 nan 0.000 0.499 36 Q N 2.729 122.615 119.800 0.143 0.000 2.310 36 Q HA 0.501 4.842 4.340 0.002 0.000 0.270 36 Q C -1.357 174.529 176.000 -0.190 0.000 1.025 36 Q CA -0.651 55.111 55.803 -0.069 0.000 0.772 36 Q CB 2.516 31.215 28.738 -0.064 0.000 1.253 36 Q HN 0.490 nan 8.270 nan 0.000 0.450 37 L N 2.334 123.356 121.223 -0.336 0.000 2.360 37 L HA 0.552 4.893 4.340 0.002 0.000 0.271 37 L C -1.613 174.905 176.870 -0.586 0.000 1.057 37 L CA -0.269 54.414 54.840 -0.261 0.000 0.803 37 L CB 0.723 42.708 42.059 -0.122 0.000 1.207 37 L HN 0.600 nan 8.230 nan 0.000 0.445 38 Y N 3.328 123.643 120.300 0.025 0.000 2.400 38 Y HA 0.332 4.883 4.550 0.002 0.000 0.335 38 Y C -0.320 175.587 175.900 0.012 0.000 1.066 38 Y CA -0.806 57.304 58.100 0.017 0.000 1.285 38 Y CB 0.966 39.437 38.460 0.018 0.000 1.103 38 Y HN 0.473 nan 8.280 nan 0.000 0.490 39 K N 3.416 123.873 120.400 0.095 0.000 2.412 39 K HA 0.140 4.461 4.320 0.002 0.000 0.281 39 K C -0.111 176.531 176.600 0.070 0.000 1.027 39 K CA -0.428 55.896 56.287 0.062 0.000 0.989 39 K CB 0.704 33.220 32.500 0.027 0.000 0.935 39 K HN 0.569 nan 8.250 nan 0.000 0.475 40 K N 3.851 124.283 120.400 0.053 0.000 2.322 40 K HA 0.057 4.378 4.320 0.002 0.000 0.283 40 K C -0.445 176.175 176.600 0.034 0.000 1.042 40 K CA -0.243 56.069 56.287 0.043 0.000 0.958 40 K CB 0.665 33.184 32.500 0.032 0.000 0.984 40 K HN 0.490 nan 8.250 nan 0.000 0.473 41 R N 3.066 123.586 120.500 0.033 0.000 2.267 41 R HA 0.112 4.453 4.340 0.002 0.000 0.319 41 R C -0.569 175.748 176.300 0.027 0.000 1.067 41 R CA 0.018 56.136 56.100 0.031 0.000 0.936 41 R CB 0.616 30.935 30.300 0.032 0.000 1.006 41 R HN 0.311 nan 8.270 nan 0.000 0.452 42 K N 3.628 124.043 120.400 0.026 0.000 2.716 42 K HA 0.058 4.379 4.320 0.002 0.000 0.249 42 K C -1.388 175.227 176.600 0.025 0.000 1.004 42 K CA -0.487 55.813 56.287 0.023 0.000 0.968 42 K CB 1.656 34.163 32.500 0.012 0.000 1.214 42 K HN 0.640 nan 8.250 nan 0.000 0.476 43 Q N 3.507 123.334 119.800 0.045 0.000 2.263 43 Q HA 0.001 4.342 4.340 0.002 0.000 0.270 43 Q C -0.517 175.500 176.000 0.028 0.000 1.104 43 Q CA 0.123 55.968 55.803 0.071 0.000 0.909 43 Q CB 0.507 29.317 28.738 0.120 0.000 1.214 43 Q HN 0.383 nan 8.270 nan 0.000 0.400 44 D N 3.051 123.421 120.400 -0.050 0.000 2.364 44 D HA -0.035 4.606 4.640 0.002 0.000 0.236 44 D C 0.027 176.123 176.300 -0.340 0.000 1.221 44 D CA 0.437 54.317 54.000 -0.199 0.000 0.891 44 D CB 0.584 41.215 40.800 -0.280 0.000 1.190 44 D HN 0.524 nan 8.370 nan 0.000 0.449 45 Q N -0.354 119.240 119.800 -0.344 0.000 2.256 45 Q HA 0.522 4.863 4.340 0.002 0.000 0.232 45 Q C -0.722 174.960 176.000 -0.530 0.000 0.965 45 Q CA -0.352 55.298 55.803 -0.255 0.000 0.908 45 Q CB 0.906 29.590 28.738 -0.090 0.000 1.209 45 Q HN 0.317 nan 8.270 nan 0.000 0.489 46 F N -0.632 119.331 119.950 0.022 0.000 2.620 46 F HA 0.627 5.156 4.527 0.003 0.000 0.320 46 F C -0.469 175.343 175.800 0.021 0.000 1.069 46 F CA -0.952 57.061 58.000 0.021 0.000 0.953 46 F CB 1.650 40.662 39.000 0.019 0.000 1.322 46 F HN 0.148 nan 8.300 nan 0.000 0.479 47 V N 2.357 122.409 119.914 0.230 0.000 2.808 47 V HA 0.569 4.690 4.120 0.002 0.000 0.308 47 V C -1.551 174.631 176.094 0.147 0.000 1.099 47 V CA -0.645 61.742 62.300 0.144 0.000 0.920 47 V CB 2.532 34.412 31.823 0.094 0.000 1.014 47 V HN 0.584 nan 8.190 nan 0.000 0.425 48 L N 3.728 125.025 121.223 0.123 0.000 2.386 48 L HA 0.707 5.048 4.340 0.002 0.000 0.271 48 L C -1.046 175.920 176.870 0.159 0.000 0.993 48 L CA -0.193 54.716 54.840 0.115 0.000 0.819 48 L CB 1.948 44.044 42.059 0.061 0.000 1.294 48 L HN 0.831 nan 8.230 nan 0.000 0.414 49 H N 2.937 122.042 119.070 0.057 0.000 3.078 49 H HA 0.673 5.231 4.556 0.003 0.000 0.319 49 H C -0.454 174.922 175.328 0.080 0.000 0.995 49 H CA -0.280 55.809 56.048 0.068 0.000 1.417 49 H CB 1.397 31.191 29.762 0.053 0.000 1.598 49 H HN 0.758 nan 8.280 nan 0.000 0.515 50 G N 3.574 112.259 108.800 -0.193 0.000 2.332 50 G HA2 0.444 4.406 3.960 0.002 0.000 0.310 50 G HA3 0.444 4.406 3.960 0.002 0.000 0.310 50 G C -0.944 173.888 174.900 -0.113 0.000 1.123 50 G CA -0.451 44.609 45.100 -0.068 0.000 0.873 50 G HN 0.648 nan 8.290 nan 0.000 0.460 51 E N 0.852 121.045 120.200 -0.011 0.000 2.366 51 E HA 0.389 4.740 4.350 0.002 0.000 0.278 51 E C -0.939 175.702 176.600 0.068 0.000 0.923 51 E CA -0.797 55.620 56.400 0.028 0.000 0.761 51 E CB 2.272 32.023 29.700 0.086 0.000 1.231 51 E HN 0.686 nan 8.360 nan 0.000 0.443 52 N N 0.558 119.300 118.700 0.069 0.000 3.364 52 N HA 0.074 4.815 4.740 0.002 0.000 0.294 52 N C -0.350 175.186 175.510 0.042 0.000 1.562 52 N CA -0.544 52.540 53.050 0.056 0.000 0.862 52 N CB 0.356 38.881 38.487 0.062 0.000 1.691 52 N HN 0.394 nan 8.380 nan 0.000 0.572 53 E N -0.634 119.585 120.200 0.033 0.000 2.494 53 E HA 0.095 4.446 4.350 0.002 0.000 0.193 53 E C 0.658 177.267 176.600 0.016 0.000 1.074 53 E CA 0.270 56.684 56.400 0.023 0.000 0.867 53 E CB 0.497 30.208 29.700 0.019 0.000 0.924 53 E HN 0.417 nan 8.360 nan 0.000 0.502 54 R N -0.538 119.973 120.500 0.018 0.000 2.437 54 R HA 0.259 4.600 4.340 0.002 0.000 0.184 54 R C -0.048 176.237 176.300 -0.025 0.000 0.850 54 R CA 0.200 56.302 56.100 0.004 0.000 1.073 54 R CB 0.811 31.123 30.300 0.019 0.000 1.336 54 R HN -0.061 nan 8.270 nan 0.000 0.640 55 L N 0.486 121.690 121.223 -0.033 0.000 2.393 55 L HA 0.483 4.824 4.340 0.002 0.000 0.260 55 L C -1.142 175.594 176.870 -0.223 0.000 1.002 55 L CA -0.786 53.950 54.840 -0.173 0.000 0.818 55 L CB 2.407 44.295 42.059 -0.285 0.000 1.369 55 L HN -0.008 nan 8.230 nan 0.000 0.412 56 E N 0.552 120.529 120.200 -0.371 0.000 2.183 56 E HA 0.444 4.795 4.350 0.002 0.000 0.271 56 E C -1.871 174.413 176.600 -0.527 0.000 0.919 56 E CA -0.615 55.591 56.400 -0.324 0.000 0.781 56 E CB 1.635 31.239 29.700 -0.160 0.000 1.140 56 E HN 0.368 nan 8.360 nan 0.000 0.402 57 Y N 2.103 122.261 120.300 -0.236 0.000 2.526 57 Y HA 0.267 4.817 4.550 -0.001 0.000 0.328 57 Y C -0.435 175.381 175.900 -0.140 0.000 0.995 57 Y CA -0.850 57.158 58.100 -0.153 0.000 1.304 57 Y CB 1.125 39.510 38.460 -0.126 0.000 1.096 57 Y HN 0.295 nan 8.280 nan 0.000 0.499 58 D N 1.915 122.337 120.400 0.037 0.000 2.185 58 D HA 0.675 5.317 4.640 0.002 0.000 0.247 58 D C -0.097 176.246 176.300 0.070 0.000 1.027 58 D CA -0.192 53.855 54.000 0.078 0.000 0.861 58 D CB 2.573 43.437 40.800 0.105 0.000 1.202 58 D HN 0.757 nan 8.370 nan 0.000 0.453 59 G N 0.961 109.808 108.800 0.077 0.000 2.673 59 G HA2 0.436 4.397 3.960 0.002 0.000 0.292 59 G HA3 0.436 4.397 3.960 0.002 0.000 0.292 59 G C -1.206 173.734 174.900 0.066 0.000 1.450 59 G CA -0.426 44.709 45.100 0.058 0.000 0.837 59 G HN 0.383 nan 8.290 nan 0.000 0.505 60 E N -1.106 119.127 120.200 0.055 0.000 2.428 60 E HA 0.795 5.146 4.350 0.002 0.000 0.259 60 E C -0.773 175.865 176.600 0.064 0.000 0.930 60 E CA -0.650 55.789 56.400 0.065 0.000 0.823 60 E CB 2.162 31.893 29.700 0.051 0.000 1.403 60 E HN 0.420 nan 8.360 nan 0.000 0.415 61 T N 0.405 115.007 114.554 0.079 0.000 2.876 61 T HA 0.162 4.513 4.350 0.002 0.000 0.289 61 T C -1.192 173.548 174.700 0.066 0.000 1.014 61 T CA -0.753 61.396 62.100 0.082 0.000 0.986 61 T CB 1.238 70.198 68.868 0.153 0.000 1.021 61 T HN 0.388 nan 8.240 nan 0.000 0.458 62 D N 2.284 122.718 120.400 0.057 0.000 2.348 62 D HA -0.002 4.639 4.640 0.002 0.000 0.259 62 D C 1.133 177.472 176.300 0.065 0.000 1.296 62 D CA 0.169 54.202 54.000 0.054 0.000 0.931 62 D CB 0.705 41.536 40.800 0.052 0.000 1.067 62 D HN 0.667 nan 8.370 nan 0.000 0.503 63 E N 2.791 123.022 120.200 0.051 0.000 2.108 63 E HA -0.260 4.091 4.350 0.002 0.000 0.203 63 E C 1.884 178.514 176.600 0.049 0.000 1.022 63 E CA 1.075 57.502 56.400 0.045 0.000 0.823 63 E CB 0.133 29.850 29.700 0.029 0.000 0.744 63 E HN 0.502 nan 8.360 nan 0.000 0.456 64 L N 0.412 121.663 121.223 0.046 0.000 2.083 64 L HA -0.162 4.179 4.340 0.002 0.000 0.209 64 L C 2.315 179.221 176.870 0.060 0.000 1.083 64 L CA 1.869 56.736 54.840 0.045 0.000 0.752 64 L CB -0.422 41.659 42.059 0.037 0.000 0.899 64 L HN 0.134 nan 8.230 nan 0.000 0.433 65 T N -1.855 112.749 114.554 0.083 0.000 2.812 65 T HA -0.110 4.241 4.350 0.002 0.000 0.264 65 T C 1.339 176.121 174.700 0.136 0.000 1.042 65 T CA 1.604 63.778 62.100 0.123 0.000 1.140 65 T CB -0.429 68.540 68.868 0.167 0.000 0.870 65 T HN 0.386 nan 8.240 nan 0.000 0.445 66 T N 1.380 116.010 114.554 0.127 0.000 3.439 66 T HA 0.206 4.557 4.350 0.002 0.000 0.251 66 T C 1.135 175.887 174.700 0.086 0.000 1.108 66 T CA 0.480 62.658 62.100 0.130 0.000 0.982 66 T CB -0.103 68.851 68.868 0.143 0.000 1.024 66 T HN 0.367 nan 8.240 nan 0.000 0.573 67 K N -0.590 119.849 120.400 0.066 0.000 2.574 67 K HA 0.129 4.450 4.320 0.002 0.000 0.215 67 K C 1.745 178.364 176.600 0.032 0.000 1.485 67 K CA 0.168 56.481 56.287 0.043 0.000 1.006 67 K CB 0.783 33.304 32.500 0.035 0.000 1.254 67 K HN 0.075 nan 8.250 nan 0.000 0.580 68 T N 0.480 115.054 114.554 0.033 0.000 2.980 68 T HA 0.130 4.481 4.350 0.002 0.000 0.239 68 T C 0.141 174.837 174.700 -0.007 0.000 1.011 68 T CA 0.560 62.669 62.100 0.015 0.000 1.171 68 T CB 0.002 68.882 68.868 0.019 0.000 0.873 68 T HN -0.018 nan 8.240 nan 0.000 0.431 69 N N 1.795 120.485 118.700 -0.016 0.000 2.346 69 N HA 0.357 5.098 4.740 0.002 0.000 0.289 69 N C -1.022 174.410 175.510 -0.130 0.000 1.027 69 N CA -0.686 52.302 53.050 -0.104 0.000 0.864 69 N CB 1.754 40.132 38.487 -0.181 0.000 1.370 69 N HN 0.403 nan 8.380 nan 0.000 0.481 70 Q N 1.174 120.894 119.800 -0.134 0.000 2.227 70 Q HA 0.418 4.759 4.340 0.002 0.000 0.245 70 Q C -1.128 174.753 176.000 -0.199 0.000 0.926 70 Q CA -0.379 55.391 55.803 -0.056 0.000 0.895 70 Q CB 1.223 29.970 28.738 0.016 0.000 1.230 70 Q HN 0.499 nan 8.270 nan 0.000 0.450 71 Y N 0.910 121.226 120.300 0.025 0.000 2.409 71 Y HA 0.563 5.114 4.550 0.002 0.000 0.339 71 Y C 0.123 176.031 175.900 0.015 0.000 1.033 71 Y CA -0.733 57.376 58.100 0.014 0.000 1.094 71 Y CB 2.101 40.565 38.460 0.006 0.000 1.210 71 Y HN 0.550 nan 8.280 nan 0.000 0.456 72 M N 1.902 121.597 119.600 0.158 0.000 2.667 72 M HA 0.721 5.203 4.480 0.002 0.000 0.286 72 M C -1.619 174.742 176.300 0.102 0.000 1.270 72 M CA -1.154 54.213 55.300 0.112 0.000 0.826 72 M CB 2.712 35.353 32.600 0.069 0.000 1.743 72 M HN 0.260 nan 8.290 nan 0.000 0.460 73 V N 0.179 120.156 119.914 0.106 0.000 2.789 73 V HA 0.948 5.069 4.120 0.002 0.000 0.311 73 V C -0.256 175.923 176.094 0.141 0.000 1.073 73 V CA -0.644 61.715 62.300 0.098 0.000 0.921 73 V CB 1.902 33.763 31.823 0.062 0.000 1.009 73 V HN 0.999 nan 8.190 nan 0.000 0.426 74 G N 2.813 111.684 108.800 0.119 0.000 2.706 74 G HA2 0.730 4.691 3.960 0.002 0.000 0.297 74 G HA3 0.730 4.691 3.960 0.002 0.000 0.297 74 G C -1.737 173.246 174.900 0.138 0.000 1.403 74 G CA -0.704 44.482 45.100 0.144 0.000 0.954 74 G HN 0.597 nan 8.290 nan 0.000 0.500 75 L N 1.354 122.676 121.223 0.165 0.000 2.296 75 L HA 0.519 4.860 4.340 0.002 0.000 0.286 75 L C -1.032 175.950 176.870 0.186 0.000 1.023 75 L CA -1.057 53.870 54.840 0.146 0.000 0.812 75 L CB 1.828 43.959 42.059 0.120 0.000 1.223 75 L HN 0.615 nan 8.230 nan 0.000 0.421 76 Y N 2.724 123.043 120.300 0.032 0.000 2.338 76 Y HA 0.361 4.911 4.550 0.001 0.000 0.333 76 Y C -0.744 175.167 175.900 0.018 0.000 0.968 76 Y CA -1.031 57.083 58.100 0.023 0.000 1.123 76 Y CB 1.484 39.956 38.460 0.019 0.000 1.165 76 Y HN 0.516 nan 8.280 nan 0.000 0.452 77 D N 5.761 125.862 120.400 -0.498 0.000 2.339 77 D HA 0.168 4.809 4.640 0.002 0.000 0.241 77 D C 0.439 176.184 176.300 -0.925 0.000 1.183 77 D CA 0.083 53.780 54.000 -0.506 0.000 0.859 77 D CB 1.283 41.938 40.800 -0.240 0.000 1.067 77 D HN 0.807 nan 8.370 nan 0.000 0.484 78 K N 2.306 122.248 120.400 -0.764 0.000 2.057 78 K HA -0.145 4.176 4.320 0.002 0.000 0.207 78 K C 1.714 178.170 176.600 -0.239 0.000 1.049 78 K CA 1.007 56.992 56.287 -0.504 0.000 0.931 78 K CB 0.181 32.595 32.500 -0.144 0.000 0.714 78 K HN 0.541 nan 8.250 nan 0.000 0.440 79 Q N 0.207 119.897 119.800 -0.183 0.000 2.291 79 Q HA -0.104 4.238 4.340 0.002 0.000 0.205 79 Q C 2.151 178.097 176.000 -0.089 0.000 0.970 79 Q CA 1.583 57.326 55.803 -0.100 0.000 0.876 79 Q CB 0.152 28.845 28.738 -0.077 0.000 0.935 79 Q HN 0.352 nan 8.270 nan 0.000 0.455 80 S N -1.600 114.021 115.700 -0.132 0.000 2.591 80 S HA 0.222 4.693 4.470 0.002 0.000 0.235 80 S C 1.267 175.841 174.600 -0.044 0.000 1.074 80 S CA 0.608 58.761 58.200 -0.080 0.000 0.925 80 S CB 0.682 63.837 63.200 -0.076 0.000 0.818 80 S HN 0.366 nan 8.310 nan 0.000 0.535 81 G N 1.864 110.619 108.800 -0.074 0.000 2.270 81 G HA2 -0.066 3.895 3.960 0.002 0.000 0.224 81 G HA3 -0.066 3.895 3.960 0.002 0.000 0.224 81 G C -0.421 174.581 174.900 0.170 0.000 1.079 81 G CA -0.101 45.075 45.100 0.127 0.000 0.807 81 G HN 0.545 nan 8.290 nan 0.000 0.492 82 K N -0.694 119.783 120.400 0.128 0.000 2.395 82 K HA 0.777 5.098 4.320 0.002 0.000 0.247 82 K C -0.848 175.876 176.600 0.207 0.000 0.973 82 K CA -1.168 55.197 56.287 0.129 0.000 0.828 82 K CB 2.759 35.288 32.500 0.048 0.000 1.272 82 K HN 0.359 nan 8.250 nan 0.000 0.439 83 I N 1.190 121.847 120.570 0.145 0.000 2.439 83 I HA 0.205 4.376 4.170 0.002 0.000 0.283 83 I C -1.193 174.968 176.117 0.073 0.000 1.023 83 I CA -0.285 61.098 61.300 0.139 0.000 1.100 83 I CB 0.806 38.874 38.000 0.113 0.000 1.238 83 I HN 0.464 nan 8.210 nan 0.000 0.445 84 N N 7.837 126.591 118.700 0.089 0.000 2.663 84 N HA 0.350 5.091 4.740 0.002 0.000 0.250 84 N C -0.966 174.582 175.510 0.064 0.000 1.129 84 N CA -0.378 52.704 53.050 0.054 0.000 0.995 84 N CB 0.366 38.935 38.487 0.137 0.000 1.324 84 N HN 0.454 nan 8.380 nan 0.000 0.512 85 L N 2.146 123.337 121.223 -0.052 0.000 2.397 85 L HA 0.300 4.641 4.340 0.002 0.000 0.271 85 L C -0.618 176.140 176.870 -0.186 0.000 1.148 85 L CA -0.223 54.602 54.840 -0.024 0.000 0.825 85 L CB 0.277 42.319 42.059 -0.027 0.000 1.117 85 L HN 0.424 nan 8.230 nan 0.000 0.456 86 Y N 1.844 122.155 120.300 0.017 0.000 2.332 86 Y HA 0.318 4.869 4.550 0.002 0.000 0.325 86 Y C -0.090 175.818 175.900 0.014 0.000 1.054 86 Y CA -0.734 57.374 58.100 0.013 0.000 1.119 86 Y CB 1.462 39.926 38.460 0.006 0.000 1.168 86 Y HN 0.459 nan 8.280 nan 0.000 0.439 87 R N 2.679 123.258 120.500 0.131 0.000 2.449 87 R HA 0.641 4.982 4.340 0.002 0.000 0.296 87 R C -0.873 175.476 176.300 0.081 0.000 1.047 87 R CA 0.135 56.294 56.100 0.098 0.000 1.018 87 R CB 0.249 30.597 30.300 0.081 0.000 0.962 87 R HN 0.781 nan 8.270 nan 0.000 0.428 88 A N 6.693 129.548 122.820 0.059 0.000 2.414 88 A HA 0.619 4.940 4.320 0.002 0.000 0.306 88 A C -2.581 174.972 177.584 -0.051 0.000 1.054 88 A CA -1.619 50.403 52.037 -0.024 0.000 0.724 88 A CB 1.804 20.790 19.000 -0.024 0.000 1.267 88 A HN 0.595 nan 8.150 nan 0.000 0.418 89 P HA 0.467 nan 4.420 nan 0.000 0.282 89 P C -0.797 176.376 177.300 -0.212 0.000 1.259 89 P CA -0.405 62.575 63.100 -0.201 0.000 0.826 89 P CB 1.397 32.800 31.700 -0.496 0.000 1.064 90 V N 2.562 122.331 119.914 -0.241 0.000 2.333 90 V HA 0.161 4.282 4.120 0.002 0.000 0.274 90 V C 0.252 176.242 176.094 -0.173 0.000 1.028 90 V CA -0.530 61.589 62.300 -0.303 0.000 0.851 90 V CB 1.315 32.770 31.823 -0.613 0.000 1.000 90 V HN 0.243 nan 8.190 nan 0.000 0.456 91 V N 4.814 124.654 119.914 -0.123 0.000 2.347 91 V HA 0.283 4.404 4.120 0.002 0.000 0.280 91 V C 0.642 176.708 176.094 -0.046 0.000 1.021 91 V CA -0.526 61.741 62.300 -0.055 0.000 0.847 91 V CB 1.847 33.652 31.823 -0.029 0.000 0.990 91 V HN 0.967 nan 8.190 nan 0.000 0.444 92 T N 1.821 116.358 114.554 -0.029 0.000 2.776 92 T HA 0.406 4.757 4.350 0.002 0.000 0.292 92 T C 0.248 174.952 174.700 0.006 0.000 0.921 92 T CA -0.345 61.745 62.100 -0.018 0.000 1.038 92 T CB 0.253 69.112 68.868 -0.015 0.000 0.910 92 T HN 0.489 nan 8.240 nan 0.000 0.536 93 S N 2.917 118.624 115.700 0.012 0.000 2.681 93 S HA 0.626 5.098 4.470 0.002 0.000 0.299 93 S C 0.040 174.666 174.600 0.043 0.000 1.113 93 S CA -1.104 57.118 58.200 0.036 0.000 1.013 93 S CB 1.578 64.809 63.200 0.051 0.000 1.076 93 S HN 0.675 nan 8.310 nan 0.000 0.534 94 K N 0.493 120.922 120.400 0.047 0.000 2.378 94 K HA 0.647 4.969 4.320 0.002 0.000 0.244 94 K C -1.110 175.493 176.600 0.006 0.000 1.039 94 K CA -0.739 55.564 56.287 0.027 0.000 0.863 94 K CB 1.386 33.889 32.500 0.005 0.000 1.326 94 K HN 0.454 nan 8.250 nan 0.000 0.460 95 I N 1.701 122.235 120.570 -0.060 0.000 2.474 95 I HA 0.441 4.612 4.170 0.002 0.000 0.294 95 I C -0.412 175.584 176.117 -0.202 0.000 1.005 95 I CA -1.015 60.149 61.300 -0.226 0.000 1.113 95 I CB 1.700 39.571 38.000 -0.215 0.000 1.289 95 I HN 0.325 nan 8.210 nan 0.000 0.436 96 V N 1.704 121.457 119.914 -0.270 0.000 3.181 96 V HA 0.870 4.991 4.120 0.002 0.000 0.307 96 V C -0.624 175.356 176.094 -0.189 0.000 1.310 96 V CA -0.849 61.349 62.300 -0.170 0.000 1.067 96 V CB 1.849 33.614 31.823 -0.096 0.000 1.081 96 V HN 0.832 nan 8.190 nan 0.000 0.453 97 S N -0.060 115.574 115.700 -0.111 0.000 2.652 97 S HA 0.579 5.050 4.470 0.002 0.000 0.273 97 S C -0.974 173.600 174.600 -0.044 0.000 1.172 97 S CA -0.976 57.173 58.200 -0.085 0.000 1.009 97 S CB 1.606 64.755 63.200 -0.084 0.000 1.094 97 S HN 0.832 nan 8.310 nan 0.000 0.471 98 K N 0.000 120.385 120.400 -0.025 0.000 2.780 98 K HA 0.000 4.321 4.320 0.002 0.000 0.191 98 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 98 K CB 0.000 32.503 32.500 0.006 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543