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 1wf4_1_s DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.602 176.600 0.004 0.000 0.988 5 K CA 0.000 56.293 56.287 0.010 0.000 0.838 5 K CB 0.000 32.506 32.500 0.010 0.000 1.064 6 T N 1.193 115.746 114.554 -0.002 0.000 3.293 6 T HA 0.333 4.683 4.350 0.000 0.000 0.320 6 T C -1.336 173.342 174.700 -0.036 0.000 0.995 6 T CA -0.554 61.538 62.100 -0.012 0.000 1.041 6 T CB 1.434 70.301 68.868 -0.002 0.000 1.058 6 T HN 0.250 nan 8.240 nan 0.000 0.453 7 V N 4.503 124.393 119.914 -0.041 0.000 2.614 7 V HA 0.343 4.463 4.120 0.000 0.000 0.291 7 V C 0.051 176.100 176.094 -0.076 0.000 1.049 7 V CA -0.472 61.792 62.300 -0.060 0.000 1.038 7 V CB 0.584 32.380 31.823 -0.046 0.000 0.980 7 V HN 0.689 nan 8.190 nan 0.000 0.481 8 I N 5.417 125.920 120.570 -0.112 0.000 2.321 8 I HA 0.345 4.515 4.170 0.000 0.000 0.291 8 I C 0.439 176.499 176.117 -0.094 0.000 0.998 8 I CA 0.038 61.266 61.300 -0.121 0.000 1.227 8 I CB 0.994 38.874 38.000 -0.201 0.000 1.368 8 I HN 0.457 nan 8.210 nan 0.000 0.466 9 K N 7.806 128.164 120.400 -0.070 0.000 2.423 9 K HA 0.369 4.689 4.320 0.000 0.000 0.234 9 K C -2.283 174.286 176.600 -0.052 0.000 1.051 9 K CA -1.521 54.732 56.287 -0.056 0.000 1.021 9 K CB 0.711 33.186 32.500 -0.042 0.000 1.474 9 K HN 0.379 nan 8.250 nan 0.000 0.474 10 P HA 0.063 nan 4.420 nan 0.000 0.271 10 P C -0.335 176.941 177.300 -0.040 0.000 1.244 10 P CA -0.327 62.742 63.100 -0.053 0.000 0.793 10 P CB 0.882 32.545 31.700 -0.062 0.000 0.984 11 L N -0.505 120.697 121.223 -0.035 0.000 2.670 11 L HA 0.487 4.827 4.340 0.000 0.000 0.251 11 L C 1.526 178.381 176.870 -0.026 0.000 1.548 11 L CA -0.297 54.526 54.840 -0.028 0.000 1.643 11 L CB -0.786 41.260 42.059 -0.023 0.000 2.174 11 L HN 0.539 nan 8.230 nan 0.000 0.585 12 G N 1.077 109.865 108.800 -0.020 0.000 2.286 12 G HA2 -0.014 3.946 3.960 0.000 0.000 0.296 12 G HA3 -0.014 3.946 3.960 0.000 0.000 0.296 12 G C 0.321 175.209 174.900 -0.020 0.000 0.511 12 G CA 1.378 46.468 45.100 -0.017 0.000 1.791 12 G HN 0.952 nan 8.290 nan 0.000 0.473 13 D N -1.801 118.585 120.400 -0.023 0.000 3.070 13 D HA -0.217 4.423 4.640 0.000 0.000 0.210 13 D C 0.399 176.678 176.300 -0.034 0.000 1.103 13 D CA 1.329 55.314 54.000 -0.025 0.000 0.980 13 D CB -1.672 39.117 40.800 -0.019 0.000 1.100 13 D HN 0.681 nan 8.370 nan 0.000 0.423 14 R N 0.179 120.655 120.500 -0.039 0.000 2.340 14 R HA 0.589 4.929 4.340 0.000 0.000 0.300 14 R C 0.714 176.977 176.300 -0.061 0.000 1.069 14 R CA -0.163 55.906 56.100 -0.052 0.000 0.984 14 R CB 1.477 31.748 30.300 -0.048 0.000 1.003 14 R HN 0.255 nan 8.270 nan 0.000 0.459 15 V N 0.004 119.871 119.914 -0.078 0.000 3.211 15 V HA 0.622 4.742 4.120 0.000 0.000 0.319 15 V C -0.138 175.894 176.094 -0.103 0.000 1.096 15 V CA -0.884 61.366 62.300 -0.084 0.000 1.029 15 V CB 1.977 33.750 31.823 -0.083 0.000 1.137 15 V HN 0.374 nan 8.190 nan 0.000 0.453 16 V N 1.857 121.710 119.914 -0.101 0.000 2.357 16 V HA 0.409 4.529 4.120 0.000 0.000 0.281 16 V C -0.153 175.900 176.094 -0.068 0.000 1.015 16 V CA -0.241 61.994 62.300 -0.107 0.000 0.827 16 V CB 1.332 33.057 31.823 -0.164 0.000 1.018 16 V HN 0.778 nan 8.190 nan 0.000 0.432 17 V N 4.169 124.047 119.914 -0.059 0.000 2.837 17 V HA 0.609 4.729 4.120 0.000 0.000 0.310 17 V C 0.129 176.305 176.094 0.137 0.000 1.059 17 V CA -0.854 61.443 62.300 -0.005 0.000 1.004 17 V CB 2.027 33.768 31.823 -0.136 0.000 1.045 17 V HN 0.565 nan 8.190 nan 0.000 0.465 18 K N 3.091 123.589 120.400 0.163 0.000 2.575 18 K HA 0.399 4.720 4.320 0.000 0.000 0.236 18 K C -0.073 176.591 176.600 0.107 0.000 0.976 18 K CA -0.565 55.820 56.287 0.163 0.000 0.985 18 K CB 0.698 33.319 32.500 0.202 0.000 1.198 18 K HN 0.634 nan 8.250 nan 0.000 0.464 19 R N 2.215 122.780 120.500 0.109 0.000 2.655 19 R HA -0.012 4.328 4.340 0.000 0.000 0.266 19 R C 0.223 176.563 176.300 0.066 0.000 0.981 19 R CA 0.766 56.941 56.100 0.125 0.000 1.098 19 R CB 0.190 30.552 30.300 0.103 0.000 0.928 19 R HN 0.460 nan 8.270 nan 0.000 0.425 20 I N 2.610 123.215 120.570 0.057 0.000 2.411 20 I HA 0.117 4.287 4.170 0.000 0.000 0.284 20 I C 0.619 176.742 176.117 0.009 0.000 1.012 20 I CA -0.767 60.550 61.300 0.028 0.000 1.119 20 I CB 1.430 39.447 38.000 0.028 0.000 1.261 20 I HN 0.634 nan 8.210 nan 0.000 0.448 21 E N 5.222 125.423 120.200 0.003 0.000 2.418 21 E HA 0.086 4.436 4.350 0.000 0.000 0.261 21 E C -0.451 176.145 176.600 -0.008 0.000 1.070 21 E CA -0.365 56.032 56.400 -0.005 0.000 0.931 21 E CB 1.183 30.879 29.700 -0.006 0.000 0.954 21 E HN 0.420 nan 8.360 nan 0.000 0.439 22 E N 1.235 121.428 120.200 -0.012 0.000 2.425 22 E HA -0.013 4.337 4.350 0.000 0.000 0.258 22 E C -0.291 176.304 176.600 -0.009 0.000 1.151 22 E CA 0.051 56.444 56.400 -0.013 0.000 0.958 22 E CB 0.469 30.160 29.700 -0.015 0.000 0.968 22 E HN 0.333 nan 8.360 nan 0.000 0.451 23 E N 2.697 122.892 120.200 -0.009 0.000 2.392 23 E HA -0.009 4.341 4.350 0.000 0.000 0.264 23 E C -1.529 175.067 176.600 -0.007 0.000 1.024 23 E CA -1.176 55.220 56.400 -0.007 0.000 0.903 23 E CB 0.340 30.036 29.700 -0.007 0.000 0.963 23 E HN 0.435 nan 8.360 nan 0.000 0.432 24 P HA -0.125 nan 4.420 nan 0.000 0.217 24 P C -0.002 177.295 177.300 -0.005 0.000 1.150 24 P CA 1.413 64.510 63.100 -0.005 0.000 0.832 24 P CB 0.560 32.257 31.700 -0.004 0.000 0.787 25 K N -0.327 120.071 120.400 -0.005 0.000 2.185 25 K HA 0.386 4.706 4.320 0.000 0.000 0.240 25 K C 0.926 177.522 176.600 -0.005 0.000 0.983 25 K CA -0.550 55.734 56.287 -0.005 0.000 0.873 25 K CB 1.297 33.795 32.500 -0.004 0.000 1.118 25 K HN 0.032 nan 8.250 nan 0.000 0.441 26 T N -2.583 111.968 114.554 -0.005 0.000 2.920 26 T HA 0.127 4.477 4.350 0.000 0.000 0.292 26 T C 1.178 175.875 174.700 -0.005 0.000 1.093 26 T CA -0.500 61.596 62.100 -0.006 0.000 0.944 26 T CB 0.543 69.408 68.868 -0.006 0.000 1.605 26 T HN 0.696 nan 8.240 nan 0.000 0.590 27 K N -0.339 120.057 120.400 -0.005 0.000 2.365 27 K HA 0.094 4.414 4.320 0.000 0.000 0.199 27 K C 1.738 178.336 176.600 -0.004 0.000 1.045 27 K CA 1.124 57.408 56.287 -0.005 0.000 0.962 27 K CB -0.724 31.773 32.500 -0.005 0.000 0.759 27 K HN 0.687 nan 8.250 nan 0.000 0.469 28 G N -0.439 108.359 108.800 -0.004 0.000 3.126 28 G HA2 0.241 4.201 3.960 0.000 0.000 0.224 28 G HA3 0.241 4.201 3.960 0.000 0.000 0.224 28 G C 0.854 175.752 174.900 -0.003 0.000 1.142 28 G CA 0.160 45.258 45.100 -0.003 0.000 0.759 28 G HN 0.501 nan 8.290 nan 0.000 0.550 29 G N 0.293 109.092 108.800 -0.003 0.000 2.194 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 29 G C 0.456 175.355 174.900 -0.003 0.000 0.987 29 G CA -0.055 45.043 45.100 -0.003 0.000 0.635 29 G HN 0.448 nan 8.290 nan 0.000 0.520 30 I N 2.555 123.123 120.570 -0.003 0.000 2.573 30 I HA 0.137 4.307 4.170 0.000 0.000 0.295 30 I C 1.061 177.176 176.117 -0.004 0.000 1.141 30 I CA -0.193 61.105 61.300 -0.003 0.000 1.364 30 I CB 0.475 38.473 38.000 -0.004 0.000 1.447 30 I HN -0.076 nan 8.210 nan 0.000 0.571 31 V N 8.121 128.033 119.914 -0.003 0.000 2.493 31 V HA -0.016 4.104 4.120 0.000 0.000 0.292 31 V C 0.621 176.713 176.094 -0.004 0.000 1.016 31 V CA 0.221 62.519 62.300 -0.004 0.000 1.097 31 V CB 0.174 31.995 31.823 -0.003 0.000 0.947 31 V HN 0.477 nan 8.190 nan 0.000 0.479 32 L N 7.510 128.730 121.223 -0.004 0.000 2.379 32 L HA 0.497 4.837 4.340 0.000 0.000 0.269 32 L C -2.029 174.839 176.870 -0.004 0.000 1.084 32 L CA -1.684 53.153 54.840 -0.004 0.000 0.802 32 L CB 1.600 43.656 42.059 -0.005 0.000 1.175 32 L HN 0.484 nan 8.230 nan 0.000 0.448 33 P HA 0.220 nan 4.420 nan 0.000 0.286 33 P C -0.528 176.769 177.300 -0.003 0.000 1.261 33 P CA -0.580 62.518 63.100 -0.003 0.000 0.821 33 P CB 0.722 32.420 31.700 -0.003 0.000 1.013 34 D N 0.189 120.587 120.400 -0.003 0.000 2.315 34 D HA -0.115 4.525 4.640 0.000 0.000 0.211 34 D C 1.163 177.461 176.300 -0.003 0.000 0.977 34 D CA 1.481 55.479 54.000 -0.003 0.000 0.894 34 D CB -0.557 40.241 40.800 -0.003 0.000 0.910 34 D HN 0.379 nan 8.370 nan 0.000 0.490 35 T N -0.328 114.225 114.554 -0.002 0.000 3.014 35 T HA 0.115 4.465 4.350 0.000 0.000 0.263 35 T C 2.004 176.703 174.700 -0.002 0.000 1.078 35 T CA 0.769 62.869 62.100 -0.001 0.000 1.135 35 T CB 0.117 68.984 68.868 -0.001 0.000 0.895 35 T HN 0.210 nan 8.240 nan 0.000 0.480 36 A N 2.232 125.050 122.820 -0.003 0.000 1.929 36 A HA 0.027 4.347 4.320 0.000 0.000 0.216 36 A C 1.246 178.827 177.584 -0.005 0.000 1.176 36 A CA 0.540 52.575 52.037 -0.003 0.000 0.628 36 A CB -0.305 18.692 19.000 -0.004 0.000 0.816 36 A HN 0.611 nan 8.150 nan 0.000 0.444 37 K N 1.477 121.874 120.400 -0.005 0.000 2.258 37 K HA 0.367 4.687 4.320 0.000 0.000 0.284 37 K C -0.829 175.767 176.600 -0.007 0.000 1.051 37 K CA -0.598 55.685 56.287 -0.008 0.000 0.923 37 K CB 1.205 33.699 32.500 -0.009 0.000 1.046 37 K HN 0.216 nan 8.250 nan 0.000 0.474 38 E N 2.825 123.019 120.200 -0.010 0.000 2.376 38 E HA 0.083 4.433 4.350 0.000 0.000 0.254 38 E C -0.394 176.197 176.600 -0.013 0.000 1.213 38 E CA -0.431 55.963 56.400 -0.009 0.000 0.945 38 E CB 0.606 30.298 29.700 -0.013 0.000 1.057 38 E HN 0.455 nan 8.360 nan 0.000 0.479 39 K N 2.029 122.424 120.400 -0.008 0.000 2.326 39 K HA 0.166 4.486 4.320 0.000 0.000 0.275 39 K C -2.034 174.541 176.600 -0.043 0.000 1.018 39 K CA -1.375 54.908 56.287 -0.008 0.000 0.962 39 K CB 0.109 32.619 32.500 0.016 0.000 0.953 39 K HN 0.310 nan 8.250 nan 0.000 0.475 40 P HA -0.066 nan 4.420 nan 0.000 0.267 40 P C -0.732 176.425 177.300 -0.239 0.000 1.200 40 P CA 0.253 63.295 63.100 -0.095 0.000 0.772 40 P CB 0.584 32.259 31.700 -0.041 0.000 0.855 41 Q N 0.691 120.273 119.800 -0.363 0.000 2.189 41 Q HA 0.161 4.501 4.340 0.000 0.000 0.221 41 Q C 0.160 175.722 176.000 -0.730 0.000 0.848 41 Q CA 0.041 55.366 55.803 -0.798 0.000 1.007 41 Q CB 0.389 28.816 28.738 -0.519 0.000 1.116 41 Q HN 0.446 nan 8.270 nan 0.000 0.481 42 K N -0.009 120.215 120.400 -0.292 0.000 2.350 42 K HA 0.827 5.147 4.320 0.000 0.000 0.241 42 K C -0.275 176.435 176.600 0.184 0.000 0.994 42 K CA -0.874 55.404 56.287 -0.016 0.000 0.839 42 K CB 2.206 34.692 32.500 -0.022 0.000 1.244 42 K HN 0.079 nan 8.250 nan 0.000 0.443 43 G N 0.972 109.893 108.800 0.202 0.000 2.361 43 G HA2 0.151 4.111 3.960 0.000 0.000 0.299 43 G HA3 0.151 4.111 3.960 0.000 0.000 0.299 43 G C -1.805 173.169 174.900 0.124 0.000 1.544 43 G CA -0.917 44.290 45.100 0.178 0.000 0.860 43 G HN 0.310 nan 8.290 nan 0.000 0.610 44 K N 0.484 120.938 120.400 0.091 0.000 2.183 44 K HA 0.543 4.863 4.320 0.000 0.000 0.274 44 K C 0.284 176.915 176.600 0.051 0.000 1.009 44 K CA -0.629 55.696 56.287 0.064 0.000 0.888 44 K CB 2.179 34.712 32.500 0.055 0.000 1.078 44 K HN 0.310 nan 8.250 nan 0.000 0.459 45 V N 4.886 124.816 119.914 0.026 0.000 2.655 45 V HA -0.024 4.096 4.120 0.000 0.000 0.300 45 V C 1.083 177.173 176.094 -0.006 0.000 1.044 45 V CA 0.193 62.492 62.300 -0.002 0.000 1.095 45 V CB 0.583 32.397 31.823 -0.014 0.000 0.952 45 V HN 0.710 nan 8.190 nan 0.000 0.485 46 I N 2.660 123.211 120.570 -0.033 0.000 4.227 46 I HA 0.432 4.602 4.170 0.000 0.000 0.334 46 I C 0.782 176.846 176.117 -0.088 0.000 1.341 46 I CA 0.416 61.683 61.300 -0.055 0.000 1.123 46 I CB 0.155 38.105 38.000 -0.083 0.000 1.097 46 I HN 0.700 nan 8.210 nan 0.000 0.399 47 A N 1.278 124.045 122.820 -0.088 0.000 2.538 47 A HA 0.566 4.886 4.320 0.000 0.000 0.293 47 A C -0.688 176.854 177.584 -0.071 0.000 1.065 47 A CA -0.358 51.627 52.037 -0.086 0.000 0.936 47 A CB 0.253 19.182 19.000 -0.118 0.000 1.481 47 A HN -0.143 nan 8.150 nan 0.000 0.394 48 V N 1.610 121.493 119.914 -0.052 0.000 2.686 48 V HA 0.740 4.860 4.120 0.000 0.000 0.295 48 V C 1.186 177.254 176.094 -0.043 0.000 1.057 48 V CA 0.382 62.656 62.300 -0.045 0.000 1.012 48 V CB 1.461 33.264 31.823 -0.033 0.000 1.006 48 V HN 1.101 nan 8.190 nan 0.000 0.477 49 G N 1.496 110.272 108.800 -0.040 0.000 2.705 49 G HA2 0.492 4.452 3.960 0.000 0.000 0.299 49 G HA3 0.492 4.452 3.960 0.000 0.000 0.299 49 G C -0.221 174.662 174.900 -0.027 0.000 1.315 49 G CA -0.597 44.482 45.100 -0.035 0.000 1.045 49 G HN 0.622 nan 8.290 nan 0.000 0.517 50 T N 0.618 115.157 114.554 -0.024 0.000 2.905 50 T HA 0.355 4.705 4.350 0.000 0.000 0.299 50 T C 1.272 175.961 174.700 -0.018 0.000 1.024 50 T CA 0.662 62.751 62.100 -0.019 0.000 1.151 50 T CB 0.532 69.390 68.868 -0.017 0.000 0.987 50 T HN 0.786 nan 8.240 nan 0.000 0.535 51 G N 2.259 111.050 108.800 -0.015 0.000 2.661 51 G HA2 0.213 4.173 3.960 0.000 0.000 0.272 51 G HA3 0.213 4.173 3.960 0.000 0.000 0.272 51 G C 0.083 174.976 174.900 -0.012 0.000 1.296 51 G CA -0.785 44.307 45.100 -0.013 0.000 0.998 51 G HN 0.904 nan 8.290 nan 0.000 0.553 52 R N -1.056 119.438 120.500 -0.010 0.000 2.265 52 R HA 0.373 4.713 4.340 0.000 0.000 0.314 52 R C -0.851 175.445 176.300 -0.006 0.000 1.053 52 R CA -0.750 55.345 56.100 -0.008 0.000 0.931 52 R CB 1.068 31.364 30.300 -0.007 0.000 1.024 52 R HN 0.099 nan 8.270 nan 0.000 0.457 53 V N 6.357 126.267 119.914 -0.006 0.000 2.403 53 V HA -0.009 4.111 4.120 0.000 0.000 0.265 53 V C 1.388 177.480 176.094 -0.003 0.000 1.034 53 V CA 0.062 62.359 62.300 -0.005 0.000 1.036 53 V CB -0.119 31.701 31.823 -0.005 0.000 1.032 53 V HN 0.697 nan 8.190 nan 0.000 0.478 54 L N 3.845 125.066 121.223 -0.003 0.000 2.294 54 L HA 0.105 4.445 4.340 0.000 0.000 0.203 54 L C 1.733 178.603 176.870 -0.001 0.000 1.150 54 L CA 0.278 55.117 54.840 -0.002 0.000 0.847 54 L CB 0.185 42.243 42.059 -0.001 0.000 1.231 54 L HN 0.650 nan 8.230 nan 0.000 0.568 55 E N -0.176 120.024 120.200 -0.001 0.000 2.478 55 E HA -0.068 4.282 4.350 0.000 0.000 0.194 55 E C 0.399 176.999 176.600 -0.001 0.000 1.045 55 E CA 0.116 56.516 56.400 -0.000 0.000 0.868 55 E CB 0.175 29.875 29.700 0.000 0.000 0.885 55 E HN 0.383 nan 8.360 nan 0.000 0.505 56 N N 0.115 118.814 118.700 -0.001 0.000 2.279 56 N HA 0.033 4.773 4.740 0.000 0.000 0.226 56 N C 0.700 176.209 175.510 -0.002 0.000 1.126 56 N CA 0.426 53.475 53.050 -0.001 0.000 0.846 56 N CB 0.726 39.212 38.487 -0.001 0.000 1.050 56 N HN 0.228 nan 8.380 nan 0.000 0.502 57 G N 0.578 109.377 108.800 -0.002 0.000 2.200 57 G HA2 -0.316 3.644 3.960 0.000 0.000 0.268 57 G HA3 -0.316 3.644 3.960 0.000 0.000 0.268 57 G C -0.057 174.841 174.900 -0.003 0.000 0.986 57 G CA 0.342 45.441 45.100 -0.002 0.000 0.677 57 G HN 0.491 nan 8.290 nan 0.000 0.532 58 Q N -0.086 119.712 119.800 -0.003 0.000 2.303 58 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 58 Q C 0.221 176.218 176.000 -0.004 0.000 0.941 58 Q CA -0.540 55.262 55.803 -0.003 0.000 0.931 58 Q CB 1.122 29.858 28.738 -0.002 0.000 1.215 58 Q HN 0.354 nan 8.270 nan 0.000 0.437 59 R N 1.899 122.396 120.500 -0.005 0.000 2.308 59 R HA 0.205 4.545 4.340 0.000 0.000 0.325 59 R C -0.588 175.708 176.300 -0.006 0.000 1.161 59 R CA -0.316 55.781 56.100 -0.006 0.000 1.022 59 R CB 0.436 30.732 30.300 -0.007 0.000 1.091 59 R HN 0.352 nan 8.270 nan 0.000 0.497 60 V N 6.309 126.220 119.914 -0.005 0.000 2.446 60 V HA 0.077 4.197 4.120 0.000 0.000 0.276 60 V C -1.765 174.326 176.094 -0.006 0.000 1.030 60 V CA -1.494 60.803 62.300 -0.005 0.000 1.033 60 V CB 0.483 32.304 31.823 -0.003 0.000 0.993 60 V HN 0.532 nan 8.190 nan 0.000 0.477 61 P HA 0.158 nan 4.420 nan 0.000 0.270 61 P C -0.571 176.724 177.300 -0.008 0.000 1.223 61 P CA -0.417 62.678 63.100 -0.008 0.000 0.785 61 P CB 0.429 32.125 31.700 -0.007 0.000 0.923 62 L N 1.783 123.000 121.223 -0.011 0.000 2.380 62 L HA 0.092 4.432 4.340 0.000 0.000 0.273 62 L C 1.481 178.346 176.870 -0.008 0.000 1.138 62 L CA 0.581 55.414 54.840 -0.011 0.000 0.832 62 L CB -0.370 41.679 42.059 -0.017 0.000 1.124 62 L HN 0.410 nan 8.230 nan 0.000 0.454 63 E N 1.860 122.057 120.200 -0.005 0.000 2.482 63 E HA -0.002 4.348 4.350 0.000 0.000 0.200 63 E C -0.585 176.015 176.600 -0.001 0.000 1.147 63 E CA 0.150 56.549 56.400 -0.001 0.000 0.912 63 E CB -0.061 29.640 29.700 0.002 0.000 0.938 63 E HN 0.334 nan 8.360 nan 0.000 0.519 64 V N 1.553 121.464 119.914 -0.004 0.000 2.531 64 V HA 0.163 4.283 4.120 0.000 0.000 0.301 64 V C -0.029 176.061 176.094 -0.007 0.000 1.034 64 V CA -0.999 61.299 62.300 -0.003 0.000 0.865 64 V CB 2.078 33.898 31.823 -0.005 0.000 0.995 64 V HN 0.022 nan 8.190 nan 0.000 0.424 65 K N 2.091 122.489 120.400 -0.004 0.000 2.126 65 K HA 0.294 4.614 4.320 0.000 0.000 0.257 65 K C 0.351 176.947 176.600 -0.007 0.000 1.007 65 K CA -0.487 55.797 56.287 -0.005 0.000 0.928 65 K CB 1.199 33.698 32.500 -0.002 0.000 1.013 65 K HN 0.727 nan 8.250 nan 0.000 0.473 66 E N 1.034 121.227 120.200 -0.011 0.000 2.127 66 E HA 0.005 4.355 4.350 0.000 0.000 0.295 66 E C -0.011 176.584 176.600 -0.007 0.000 1.155 66 E CA -0.064 56.328 56.400 -0.014 0.000 1.201 66 E CB -0.789 28.900 29.700 -0.019 0.000 1.083 66 E HN 0.838 nan 8.360 nan 0.000 0.472 67 G N 3.125 111.925 108.800 -0.001 0.000 3.268 67 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 67 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 67 G C -0.442 174.466 174.900 0.014 0.000 0.942 67 G CA -0.582 44.522 45.100 0.007 0.000 0.918 67 G HN 0.413 nan 8.290 nan 0.000 0.658 68 D N 0.281 120.690 120.400 0.014 0.000 2.387 68 D HA 0.470 5.110 4.640 0.000 0.000 0.251 68 D C 0.555 176.874 176.300 0.031 0.000 1.141 68 D CA -0.171 53.840 54.000 0.020 0.000 0.987 68 D CB 1.470 42.280 40.800 0.017 0.000 1.116 68 D HN 0.161 nan 8.370 nan 0.000 0.491 69 I N 1.266 121.857 120.570 0.034 0.000 2.291 69 I HA 0.106 4.276 4.170 0.000 0.000 0.292 69 I C -0.153 175.999 176.117 0.058 0.000 1.064 69 I CA -0.537 60.790 61.300 0.046 0.000 1.269 69 I CB 0.798 38.819 38.000 0.034 0.000 1.418 69 I HN -0.135 nan 8.210 nan 0.000 0.485 70 V N 6.972 126.942 119.914 0.093 0.000 2.612 70 V HA 0.412 4.532 4.120 0.000 0.000 0.301 70 V C 0.110 176.312 176.094 0.179 0.000 1.046 70 V CA -0.797 61.579 62.300 0.126 0.000 0.946 70 V CB 2.199 34.102 31.823 0.133 0.000 1.003 70 V HN 0.348 nan 8.190 nan 0.000 0.459 71 V N 4.915 124.910 119.914 0.136 0.000 2.357 71 V HA 0.611 4.731 4.120 0.000 0.000 0.284 71 V C -0.559 175.605 176.094 0.117 0.000 1.018 71 V CA -0.315 62.016 62.300 0.050 0.000 0.841 71 V CB 0.916 32.736 31.823 -0.005 0.000 0.991 71 V HN 0.797 nan 8.190 nan 0.000 0.437 72 F N 2.491 122.408 119.950 -0.055 0.000 2.613 72 F HA 0.891 5.418 4.527 0.000 0.000 0.314 72 F C 0.252 175.965 175.800 -0.145 0.000 1.075 72 F CA -1.506 56.437 58.000 -0.094 0.000 0.945 72 F CB 1.698 40.640 39.000 -0.097 0.000 1.310 72 F HN 0.450 nan 8.300 nan 0.000 0.467 73 A N 2.884 125.635 122.820 -0.115 0.000 2.897 73 A HA 0.155 4.475 4.320 0.000 0.000 0.287 73 A C 1.498 178.801 177.584 -0.469 0.000 1.748 73 A CA 0.031 51.837 52.037 -0.384 0.000 1.397 73 A CB -1.065 17.548 19.000 -0.645 0.000 1.049 73 A HN 0.940 nan 8.150 nan 0.000 0.592 74 K N 1.013 121.197 120.400 -0.359 0.000 2.270 74 K HA -0.374 3.946 4.320 0.000 0.000 0.208 74 K C 1.352 177.982 176.600 0.049 0.000 1.041 74 K CA 2.560 58.745 56.287 -0.169 0.000 0.935 74 K CB -1.199 31.185 32.500 -0.194 0.000 0.731 74 K HN 0.840 nan 8.250 nan 0.000 0.482 75 Y N 0.940 121.294 120.300 0.090 0.000 2.163 75 Y HA 0.149 4.699 4.550 0.000 0.000 0.288 75 Y C 1.530 177.487 175.900 0.095 0.000 1.136 75 Y CA 0.307 58.454 58.100 0.078 0.000 1.147 75 Y CB -1.150 37.337 38.460 0.045 0.000 0.987 75 Y HN 0.077 nan 8.280 nan 0.000 0.509 76 G N -0.564 108.245 108.800 0.014 0.000 2.557 76 G HA2 0.440 4.400 3.960 0.000 0.000 0.292 76 G HA3 0.440 4.400 3.960 0.000 0.000 0.292 76 G C -0.046 174.878 174.900 0.039 0.000 1.237 76 G CA -0.311 44.858 45.100 0.116 0.000 0.978 76 G HN 1.129 nan 8.290 nan 0.000 0.498 77 G N -1.193 107.622 108.800 0.025 0.000 3.295 77 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 77 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 77 G C 0.030 174.927 174.900 -0.006 0.000 0.958 77 G CA -0.156 44.929 45.100 -0.024 0.000 0.787 77 G HN 0.958 nan 8.290 nan 0.000 0.523 78 T N 2.543 117.094 114.554 -0.005 0.000 2.906 78 T HA 0.391 4.741 4.350 0.000 0.000 0.320 78 T C 0.605 175.308 174.700 0.005 0.000 1.088 78 T CA 0.686 62.791 62.100 0.007 0.000 1.120 78 T CB 0.741 69.611 68.868 0.004 0.000 1.000 78 T HN 0.611 nan 8.240 nan 0.000 0.550 79 E N 0.926 121.140 120.200 0.022 0.000 2.266 79 E HA 0.658 5.008 4.350 0.000 0.000 0.268 79 E C -0.986 175.638 176.600 0.040 0.000 0.879 79 E CA -0.686 55.733 56.400 0.033 0.000 0.762 79 E CB 1.954 31.675 29.700 0.036 0.000 1.199 79 E HN 0.339 nan 8.360 nan 0.000 0.422 80 I N 0.708 121.317 120.570 0.065 0.000 3.093 80 I HA 0.232 4.402 4.170 0.000 0.000 0.308 80 I C -0.811 175.370 176.117 0.107 0.000 1.303 80 I CA -0.644 60.698 61.300 0.070 0.000 0.975 80 I CB 2.351 40.389 38.000 0.064 0.000 1.286 80 I HN 0.453 nan 8.210 nan 0.000 0.459 81 E N 3.827 124.075 120.200 0.080 0.000 2.207 81 E HA 0.802 5.152 4.350 0.000 0.000 0.270 81 E C -1.663 175.006 176.600 0.115 0.000 0.927 81 E CA -0.562 55.886 56.400 0.080 0.000 0.799 81 E CB 1.847 31.558 29.700 0.019 0.000 1.172 81 E HN 0.521 nan 8.360 nan 0.000 0.404 82 I N 2.592 123.260 120.570 0.164 0.000 2.610 82 I HA 0.144 4.314 4.170 0.000 0.000 0.289 82 I C -1.161 175.028 176.117 0.120 0.000 1.163 82 I CA -0.798 60.585 61.300 0.139 0.000 1.044 82 I CB 1.985 40.076 38.000 0.151 0.000 1.251 82 I HN 0.664 nan 8.210 nan 0.000 0.424 83 D N 4.517 124.958 120.400 0.068 0.000 2.704 83 D HA -0.150 4.490 4.640 0.000 0.000 0.232 83 D C 0.798 177.125 176.300 0.045 0.000 1.183 83 D CA 1.916 55.946 54.000 0.051 0.000 0.647 83 D CB -0.871 39.961 40.800 0.053 0.000 1.013 83 D HN 1.177 nan 8.370 nan 0.000 0.415 84 G N -0.198 108.620 108.800 0.030 0.000 2.385 84 G HA2 -0.036 3.924 3.960 0.000 0.000 0.294 84 G HA3 -0.036 3.924 3.960 0.000 0.000 0.294 84 G C -0.257 174.634 174.900 -0.015 0.000 1.070 84 G CA 0.354 45.457 45.100 0.006 0.000 1.172 84 G HN 0.533 nan 8.290 nan 0.000 0.516 85 E N -0.457 119.719 120.200 -0.041 0.000 2.935 85 E HA 0.399 4.749 4.350 0.000 0.000 0.321 85 E C -0.538 175.876 176.600 -0.310 0.000 1.070 85 E CA -0.212 56.079 56.400 -0.182 0.000 0.882 85 E CB 0.556 30.168 29.700 -0.146 0.000 1.224 85 E HN 0.677 nan 8.360 nan 0.000 0.445 86 E N 3.026 122.957 120.200 -0.448 0.000 2.183 86 E HA 0.681 5.031 4.350 0.000 0.000 0.271 86 E C -0.788 175.479 176.600 -0.556 0.000 0.919 86 E CA -0.680 55.510 56.400 -0.350 0.000 0.781 86 E CB 1.589 31.203 29.700 -0.143 0.000 1.140 86 E HN 0.342 nan 8.360 nan 0.000 0.402 87 Y N 0.600 120.896 120.300 -0.007 0.000 2.698 87 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 87 Y C -0.510 175.368 175.900 -0.035 0.000 1.119 87 Y CA -1.369 56.720 58.100 -0.019 0.000 1.109 87 Y CB 1.486 39.929 38.460 -0.029 0.000 1.308 87 Y HN 0.306 nan 8.280 nan 0.000 0.499 88 V N 2.288 122.268 119.914 0.110 0.000 2.483 88 V HA 0.347 4.467 4.120 0.000 0.000 0.297 88 V C -0.421 175.618 176.094 -0.092 0.000 1.027 88 V CA -0.793 61.492 62.300 -0.025 0.000 0.855 88 V CB 1.524 33.270 31.823 -0.129 0.000 0.995 88 V HN 0.571 nan 8.190 nan 0.000 0.424 89 I N 6.381 126.909 120.570 -0.070 0.000 2.243 89 I HA 0.242 4.412 4.170 0.000 0.000 0.297 89 I C -0.222 175.825 176.117 -0.117 0.000 1.161 89 I CA 0.234 61.483 61.300 -0.085 0.000 1.298 89 I CB 0.037 38.008 38.000 -0.049 0.000 1.475 89 I HN 0.433 nan 8.210 nan 0.000 0.561 90 L N 4.047 125.162 121.223 -0.181 0.000 2.375 90 L HA 0.466 4.806 4.340 0.000 0.000 0.268 90 L C 0.659 177.456 176.870 -0.122 0.000 1.058 90 L CA -0.361 54.364 54.840 -0.192 0.000 0.803 90 L CB 1.320 43.169 42.059 -0.350 0.000 1.212 90 L HN 0.370 nan 8.230 nan 0.000 0.451 91 S N -0.579 115.069 115.700 -0.086 0.000 2.690 91 S HA 0.108 4.578 4.470 0.000 0.000 0.285 91 S C 0.936 175.507 174.600 -0.048 0.000 1.135 91 S CA -0.604 57.564 58.200 -0.054 0.000 1.020 91 S CB 1.348 64.530 63.200 -0.029 0.000 1.159 91 S HN 0.727 nan 8.310 nan 0.000 0.534 92 E N 0.201 120.384 120.200 -0.029 0.000 2.158 92 E HA -0.071 4.279 4.350 0.000 0.000 0.191 92 E C 1.923 178.520 176.600 -0.007 0.000 0.982 92 E CA 0.606 56.995 56.400 -0.018 0.000 0.823 92 E CB 0.033 29.726 29.700 -0.012 0.000 0.766 92 E HN 0.393 nan 8.360 nan 0.000 0.468 93 R N 0.706 121.205 120.500 -0.002 0.000 2.073 93 R HA -0.129 4.211 4.340 0.000 0.000 0.234 93 R C 1.865 178.172 176.300 0.012 0.000 1.134 93 R CA 1.595 57.702 56.100 0.011 0.000 0.952 93 R CB -0.250 30.060 30.300 0.018 0.000 0.850 93 R HN 0.228 nan 8.270 nan 0.000 0.433 94 D N 1.038 121.435 120.400 -0.004 0.000 2.178 94 D HA -0.089 4.551 4.640 0.000 0.000 0.201 94 D C 0.611 176.935 176.300 0.040 0.000 0.980 94 D CA 0.843 54.838 54.000 -0.007 0.000 0.842 94 D CB -0.161 40.609 40.800 -0.051 0.000 0.948 94 D HN 0.173 nan 8.370 nan 0.000 0.472 95 L N 1.591 122.828 121.223 0.023 0.000 2.500 95 L HA 0.075 4.415 4.340 0.000 0.000 0.272 95 L C 1.505 178.406 176.870 0.051 0.000 1.149 95 L CA -0.264 54.607 54.840 0.052 0.000 0.897 95 L CB 0.726 42.794 42.059 0.016 0.000 1.178 95 L HN -0.118 nan 8.230 nan 0.000 0.473 96 L N 3.579 124.843 121.223 0.068 0.000 2.298 96 L HA 0.387 4.727 4.340 0.000 0.000 0.209 96 L C 0.872 177.762 176.870 0.032 0.000 1.084 96 L CA 0.392 55.256 54.840 0.041 0.000 0.816 96 L CB -0.048 42.029 42.059 0.029 0.000 0.967 96 L HN 0.802 nan 8.230 nan 0.000 0.460 97 A N -1.064 121.779 122.820 0.039 0.000 2.410 97 A HA 0.649 4.969 4.320 0.000 0.000 0.300 97 A C -1.672 175.933 177.584 0.035 0.000 1.077 97 A CA -0.471 51.583 52.037 0.029 0.000 0.610 97 A CB 0.902 19.913 19.000 0.018 0.000 1.371 97 A HN -0.247 nan 8.150 nan 0.000 0.510 98 V N -0.253 119.676 119.914 0.026 0.000 2.962 98 V HA 0.617 4.737 4.120 0.000 0.000 0.313 98 V C -1.239 174.867 176.094 0.019 0.000 1.099 98 V CA -0.571 61.746 62.300 0.027 0.000 0.971 98 V CB 1.735 33.572 31.823 0.022 0.000 1.028 98 V HN 0.714 nan 8.190 nan 0.000 0.430 99 L N 3.058 124.294 121.223 0.020 0.000 2.265 99 L HA 0.593 4.933 4.340 0.000 0.000 0.289 99 L C 0.005 176.883 176.870 0.012 0.000 1.033 99 L CA 0.377 55.226 54.840 0.014 0.000 0.814 99 L CB 1.213 43.280 42.059 0.013 0.000 1.203 99 L HN 0.739 nan 8.230 nan 0.000 0.423 100 Q N 0.000 119.806 119.800 0.009 0.000 2.315 100 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481