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 3knl_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 V N 3.177 123.092 119.914 0.002 0.000 2.555 2 V HA 0.128 4.248 4.120 0.000 0.000 0.299 2 V C -0.079 175.998 176.094 -0.028 0.000 1.012 2 V CA 1.190 63.468 62.300 -0.037 0.000 1.180 2 V CB -0.375 31.423 31.823 -0.042 0.000 0.887 2 V HN 0.836 nan 8.190 nan 0.000 0.476 3 K N 6.150 126.520 120.400 -0.050 0.000 2.352 3 K HA 0.664 4.985 4.320 0.000 0.000 0.240 3 K C -0.970 175.596 176.600 -0.057 0.000 1.017 3 K CA -0.965 55.304 56.287 -0.029 0.000 0.851 3 K CB 2.364 34.858 32.500 -0.011 0.000 1.261 3 K HN 0.603 nan 8.250 nan 0.000 0.451 4 I N 2.558 123.113 120.570 -0.025 0.000 2.389 4 I HA 0.411 4.581 4.170 0.000 0.000 0.288 4 I C -0.141 175.960 176.117 -0.027 0.000 0.999 4 I CA -0.526 60.753 61.300 -0.035 0.000 1.129 4 I CB 1.431 39.437 38.000 0.011 0.000 1.288 4 I HN 0.660 nan 8.210 nan 0.000 0.444 5 R N 4.401 124.881 120.500 -0.034 0.000 2.902 5 R HA 0.663 5.004 4.340 0.000 0.000 0.264 5 R C -2.044 174.258 176.300 0.003 0.000 1.059 5 R CA -1.046 55.045 56.100 -0.015 0.000 0.935 5 R CB 0.902 31.208 30.300 0.010 0.000 1.325 5 R HN 0.204 nan 8.270 nan 0.000 0.438 6 L N 0.920 122.172 121.223 0.049 0.000 2.334 6 L HA 0.659 4.999 4.340 0.000 0.000 0.277 6 L C -0.351 176.662 176.870 0.238 0.000 1.075 6 L CA -0.190 54.745 54.840 0.159 0.000 0.804 6 L CB 1.732 43.894 42.059 0.173 0.000 1.174 6 L HN 0.828 nan 8.230 nan 0.000 0.438 7 A N 3.969 126.892 122.820 0.172 0.000 2.293 7 A HA 0.511 4.831 4.320 0.000 0.000 0.312 7 A C -0.102 177.443 177.584 -0.064 0.000 1.309 7 A CA -0.674 51.432 52.037 0.115 0.000 0.839 7 A CB 0.273 19.308 19.000 0.058 0.000 1.155 7 A HN 0.672 nan 8.150 nan 0.000 0.501 8 R N 3.179 123.678 120.500 -0.001 0.000 2.347 8 R HA 0.543 4.883 4.340 0.000 0.000 0.304 8 R C -1.097 175.422 176.300 0.366 0.000 1.072 8 R CA 0.436 56.327 56.100 -0.347 0.000 0.980 8 R CB 0.214 30.195 30.300 -0.532 0.000 0.986 8 R HN 0.698 nan 8.270 nan 0.000 0.448 9 F N 1.574 121.412 119.950 -0.187 0.000 3.043 9 F HA 0.520 5.047 4.527 0.000 0.000 0.357 9 F C 1.182 176.931 175.800 -0.085 0.000 1.302 9 F CA -0.665 57.287 58.000 -0.081 0.000 1.069 9 F CB 0.949 39.943 39.000 -0.010 0.000 1.539 9 F HN 0.799 nan 8.300 nan 0.000 0.505 10 G N 0.867 109.742 108.800 0.125 0.000 2.645 10 G HA2 -0.069 3.891 3.960 0.000 0.000 0.239 10 G HA3 -0.069 3.891 3.960 0.000 0.000 0.239 10 G C -0.699 174.170 174.900 -0.053 0.000 1.331 10 G CA -0.314 44.748 45.100 -0.064 0.000 0.890 10 G HN 1.190 nan 8.290 nan 0.000 0.572 11 S N -1.138 114.524 115.700 -0.063 0.000 2.806 11 S HA 0.707 5.177 4.470 0.000 0.000 0.315 11 S C 0.108 174.687 174.600 -0.035 0.000 1.127 11 S CA 0.177 58.349 58.200 -0.047 0.000 0.918 11 S CB 1.773 64.944 63.200 -0.049 0.000 1.240 11 S HN 1.113 nan 8.310 nan 0.000 0.552 12 K N 1.377 121.735 120.400 -0.071 0.000 2.367 12 K HA -0.089 4.231 4.320 0.000 0.000 0.275 12 K C -0.785 175.757 176.600 -0.095 0.000 1.125 12 K CA 0.503 56.688 56.287 -0.171 0.000 1.133 12 K CB -0.783 31.611 32.500 -0.177 0.000 0.875 12 K HN 0.726 nan 8.250 nan 0.000 0.467 13 H N 0.987 120.082 119.070 0.041 0.000 3.012 13 H HA -0.171 4.386 4.556 0.000 0.000 0.346 13 H C -0.938 174.429 175.328 0.064 0.000 1.292 13 H CA 1.013 57.093 56.048 0.054 0.000 1.211 13 H CB -1.452 28.332 29.762 0.037 0.000 1.537 13 H HN 0.843 nan 8.280 nan 0.000 0.446 14 N N -0.334 118.480 118.700 0.189 0.000 3.719 14 N HA 0.073 4.813 4.740 0.000 0.000 0.126 14 N C -3.163 172.507 175.510 0.266 0.000 1.099 14 N CA -0.627 52.541 53.050 0.198 0.000 2.167 14 N CB 0.539 39.056 38.487 0.051 0.000 1.595 14 N HN -0.079 nan 8.380 nan 0.000 0.734 15 P HA 0.196 nan 4.420 nan 0.000 0.256 15 P C -0.957 176.531 177.300 0.312 0.000 1.688 15 P CA 0.170 63.410 63.100 0.234 0.000 1.162 15 P CB -0.443 31.459 31.700 0.337 0.000 1.870 16 H N 1.919 120.994 119.070 0.009 0.000 2.652 16 H HA 0.309 4.865 4.556 0.000 0.000 0.298 16 H C 0.273 175.581 175.328 -0.033 0.000 1.076 16 H CA -0.095 55.997 56.048 0.074 0.000 1.360 16 H CB -0.079 29.723 29.762 0.066 0.000 1.421 16 H HN 0.272 nan 8.280 nan 0.000 0.464 17 Y N 1.384 121.762 120.300 0.129 0.000 2.436 17 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 17 Y C 0.821 176.682 175.900 -0.066 0.000 1.318 17 Y CA -0.818 57.307 58.100 0.042 0.000 1.493 17 Y CB 1.042 39.591 38.460 0.148 0.000 1.547 17 Y HN 0.397 nan 8.280 nan 0.000 0.549 18 R N 1.442 121.948 120.500 0.011 0.000 2.912 18 R HA 0.262 4.602 4.340 0.000 0.000 0.278 18 R C -1.840 174.428 176.300 -0.053 0.000 1.533 18 R CA -0.493 55.565 56.100 -0.071 0.000 1.061 18 R CB 0.257 30.334 30.300 -0.373 0.000 1.313 18 R HN 0.549 nan 8.270 nan 0.000 0.443 19 I N 4.369 124.940 120.570 0.001 0.000 3.085 19 I HA -0.101 4.069 4.170 0.000 0.000 0.302 19 I C 0.523 176.564 176.117 -0.128 0.000 1.234 19 I CA 0.942 62.212 61.300 -0.048 0.000 1.396 19 I CB -0.378 37.592 38.000 -0.051 0.000 1.385 19 I HN 0.256 nan 8.210 nan 0.000 0.533 20 V N 8.085 127.906 119.914 -0.155 0.000 2.823 20 V HA 0.593 4.713 4.120 0.000 0.000 0.312 20 V C -0.825 175.127 176.094 -0.236 0.000 1.072 20 V CA -0.776 61.344 62.300 -0.299 0.000 0.937 20 V CB 2.600 34.224 31.823 -0.332 0.000 1.013 20 V HN 0.453 nan 8.190 nan 0.000 0.430 21 V N 6.403 126.113 119.914 -0.339 0.000 2.311 21 V HA 0.742 4.862 4.120 0.000 0.000 0.275 21 V C -0.046 175.845 176.094 -0.338 0.000 1.022 21 V CA 1.029 63.096 62.300 -0.389 0.000 0.830 21 V CB 0.772 32.144 31.823 -0.753 0.000 1.012 21 V HN 1.280 nan 8.190 nan 0.000 0.452 22 T N 3.813 118.252 114.554 -0.192 0.000 2.645 22 T HA 0.379 4.729 4.350 0.000 0.000 0.273 22 T C -1.194 173.454 174.700 -0.086 0.000 0.960 22 T CA -0.535 61.513 62.100 -0.087 0.000 1.051 22 T CB 1.815 70.707 68.868 0.041 0.000 1.366 22 T HN 0.757 nan 8.240 nan 0.000 0.536 23 D N 0.338 120.719 120.400 -0.032 0.000 2.225 23 D HA 0.487 5.127 4.640 0.000 0.000 0.248 23 D C 1.111 177.410 176.300 -0.002 0.000 1.096 23 D CA -0.002 53.986 54.000 -0.020 0.000 0.863 23 D CB 1.779 42.576 40.800 -0.005 0.000 1.156 23 D HN 0.640 nan 8.370 nan 0.000 0.450 24 A N 5.179 127.998 122.820 -0.002 0.000 1.948 24 A HA -0.209 4.111 4.320 0.000 0.000 0.220 24 A C 1.827 179.420 177.584 0.014 0.000 1.177 24 A CA 1.205 53.247 52.037 0.008 0.000 0.636 24 A CB -0.243 18.761 19.000 0.008 0.000 0.815 24 A HN 0.701 nan 8.150 nan 0.000 0.449 25 R N -0.917 119.590 120.500 0.013 0.000 2.346 25 R HA 0.067 4.407 4.340 0.000 0.000 0.199 25 R C 1.112 177.422 176.300 0.016 0.000 1.015 25 R CA 0.143 56.251 56.100 0.014 0.000 1.058 25 R CB -0.199 30.108 30.300 0.012 0.000 0.921 25 R HN 0.509 nan 8.270 nan 0.000 0.475 26 R N 1.997 122.509 120.500 0.020 0.000 2.608 26 R HA 0.149 4.489 4.340 0.000 0.000 0.255 26 R C -0.176 176.143 176.300 0.033 0.000 1.086 26 R CA -0.677 55.438 56.100 0.024 0.000 1.125 26 R CB 0.762 31.079 30.300 0.028 0.000 1.193 26 R HN -0.148 nan 8.270 nan 0.000 0.553 27 K N 1.461 121.881 120.400 0.033 0.000 2.154 27 K HA 0.074 4.394 4.320 0.000 0.000 0.264 27 K C 0.621 177.261 176.600 0.068 0.000 1.008 27 K CA -0.392 55.919 56.287 0.041 0.000 0.937 27 K CB 1.020 33.536 32.500 0.026 0.000 1.002 27 K HN 0.666 nan 8.250 nan 0.000 0.469 28 R N 0.654 121.201 120.500 0.079 0.000 2.117 28 R HA -0.175 4.165 4.340 0.000 0.000 0.243 28 R C 0.050 176.450 176.300 0.166 0.000 1.143 28 R CA 2.179 58.349 56.100 0.117 0.000 0.968 28 R CB 0.071 30.441 30.300 0.117 0.000 0.863 28 R HN 0.664 nan 8.270 nan 0.000 0.444 29 D N -0.524 119.954 120.400 0.132 0.000 2.402 29 D HA 0.162 4.803 4.640 0.000 0.000 0.216 29 D C 0.407 176.747 176.300 0.067 0.000 1.128 29 D CA 0.328 54.422 54.000 0.157 0.000 0.833 29 D CB 0.703 41.539 40.800 0.060 0.000 0.971 29 D HN 0.366 nan 8.370 nan 0.000 0.503 30 G N 0.433 109.265 108.800 0.053 0.000 2.583 30 G HA2 0.062 4.022 3.960 0.000 0.000 0.275 30 G HA3 0.062 4.022 3.960 0.000 0.000 0.275 30 G C 0.464 175.331 174.900 -0.054 0.000 1.342 30 G CA -0.467 44.630 45.100 -0.005 0.000 1.030 30 G HN 0.067 nan 8.290 nan 0.000 0.520 31 K N -1.242 119.099 120.400 -0.098 0.000 2.181 31 K HA 0.298 4.618 4.320 0.000 0.000 0.239 31 K C -0.536 176.011 176.600 -0.088 0.000 1.073 31 K CA 0.100 56.265 56.287 -0.204 0.000 0.839 31 K CB 0.138 32.566 32.500 -0.120 0.000 1.116 31 K HN 0.659 nan 8.250 nan 0.000 0.518 32 Y N -2.505 117.801 120.300 0.011 0.000 2.677 32 Y HA 0.258 4.808 4.550 0.000 0.000 0.334 32 Y C 0.514 176.386 175.900 -0.047 0.000 1.196 32 Y CA -1.496 56.591 58.100 -0.022 0.000 1.059 32 Y CB 0.445 38.900 38.460 -0.008 0.000 1.315 32 Y HN 0.219 nan 8.280 nan 0.000 0.455 33 I N 0.203 120.854 120.570 0.135 0.000 2.439 33 I HA 0.057 4.227 4.170 0.000 0.000 0.251 33 I C 0.484 176.616 176.117 0.025 0.000 1.139 33 I CA 1.481 62.776 61.300 -0.008 0.000 1.438 33 I CB -0.919 36.894 38.000 -0.312 0.000 1.085 33 I HN 0.861 nan 8.210 nan 0.000 0.427 34 E N 0.464 120.605 120.200 -0.098 0.000 2.405 34 E HA 0.160 4.510 4.350 0.000 0.000 0.283 34 E C -1.252 175.086 176.600 -0.437 0.000 1.140 34 E CA -0.604 55.718 56.400 -0.131 0.000 0.904 34 E CB 1.830 31.557 29.700 0.046 0.000 1.209 34 E HN 0.054 nan 8.360 nan 0.000 0.428 35 K N 3.941 124.142 120.400 -0.331 0.000 2.130 35 K HA 0.464 4.784 4.320 0.000 0.000 0.268 35 K C 0.363 176.906 176.600 -0.095 0.000 0.983 35 K CA -0.373 55.722 56.287 -0.321 0.000 0.893 35 K CB 0.600 32.997 32.500 -0.172 0.000 1.066 35 K HN 0.515 nan 8.250 nan 0.000 0.450 36 I N 0.318 120.845 120.570 -0.072 0.000 3.376 36 I HA 0.445 4.615 4.170 0.000 0.000 0.326 36 I C 0.096 176.207 176.117 -0.010 0.000 1.538 36 I CA -0.708 60.592 61.300 -0.000 0.000 0.989 36 I CB 0.754 38.780 38.000 0.043 0.000 1.413 36 I HN 0.789 nan 8.210 nan 0.000 0.547 37 G N 1.620 110.428 108.800 0.014 0.000 2.353 37 G HA2 0.117 4.077 3.960 0.000 0.000 0.424 37 G HA3 0.117 4.077 3.960 0.000 0.000 0.424 37 G C -1.430 173.523 174.900 0.087 0.000 1.320 37 G CA -0.408 44.689 45.100 -0.005 0.000 0.995 37 G HN 0.443 nan 8.290 nan 0.000 0.580 38 Y N -2.632 117.671 120.300 0.005 0.000 2.857 38 Y HA 0.905 5.455 4.550 0.000 0.000 0.318 38 Y C -0.627 175.350 175.900 0.128 0.000 1.313 38 Y CA -1.881 56.242 58.100 0.038 0.000 1.117 38 Y CB 1.757 40.234 38.460 0.029 0.000 1.344 38 Y HN 1.390 nan 8.280 nan 0.000 0.525 39 Y N 0.845 121.265 120.300 0.200 0.000 2.246 39 Y HA 0.275 4.825 4.550 0.000 0.000 0.315 39 Y C -2.220 173.793 175.900 0.187 0.000 1.251 39 Y CA -1.479 56.684 58.100 0.105 0.000 1.212 39 Y CB 1.202 39.666 38.460 0.007 0.000 1.277 39 Y HN 0.794 nan 8.280 nan 0.000 0.398 40 D N 8.942 129.043 120.400 -0.499 0.000 2.443 40 D HA 0.384 5.024 4.640 0.000 0.000 0.221 40 D C -1.933 173.952 176.300 -0.691 0.000 1.097 40 D CA -2.537 51.150 54.000 -0.521 0.000 0.865 40 D CB 1.737 42.339 40.800 -0.331 0.000 1.034 40 D HN 0.350 nan 8.370 nan 0.000 0.511 41 P HA -0.070 nan 4.420 nan 0.000 0.230 41 P C 0.796 178.012 177.300 -0.140 0.000 1.158 41 P CA 0.411 63.339 63.100 -0.287 0.000 0.769 41 P CB 0.444 32.236 31.700 0.154 0.000 0.807 42 R N 0.226 120.626 120.500 -0.167 0.000 2.254 42 R HA 0.088 4.428 4.340 0.000 0.000 0.195 42 R C 0.213 176.383 176.300 -0.217 0.000 0.957 42 R CA -0.059 55.965 56.100 -0.126 0.000 1.024 42 R CB -0.343 29.933 30.300 -0.040 0.000 0.952 42 R HN 0.104 nan 8.270 nan 0.000 0.484 43 K N 0.881 121.095 120.400 -0.310 0.000 5.760 43 K HA -0.167 4.153 4.320 0.000 0.000 0.466 43 K C 0.349 176.796 176.600 -0.255 0.000 1.122 43 K CA 1.030 57.053 56.287 -0.441 0.000 1.299 43 K CB -1.130 30.827 32.500 -0.904 0.000 1.874 43 K HN 0.438 nan 8.250 nan 0.000 0.355 44 T N -3.512 110.969 114.554 -0.121 0.000 2.969 44 T HA 0.077 4.427 4.350 0.000 0.000 0.258 44 T C 0.488 175.186 174.700 -0.004 0.000 0.962 44 T CA 0.276 62.344 62.100 -0.053 0.000 0.903 44 T CB 0.854 69.722 68.868 0.000 0.000 1.177 44 T HN 0.438 nan 8.240 nan 0.000 0.511 45 T N 3.325 117.900 114.554 0.035 0.000 2.797 45 T HA 0.440 4.791 4.350 0.000 0.000 0.279 45 T C -1.826 172.961 174.700 0.145 0.000 0.991 45 T CA -2.035 60.121 62.100 0.093 0.000 0.979 45 T CB 1.711 70.657 68.868 0.130 0.000 0.943 45 T HN -0.162 nan 8.240 nan 0.000 0.444 46 P HA -0.045 nan 4.420 nan 0.000 0.220 46 P C -0.085 177.375 177.300 0.267 0.000 1.144 46 P CA 0.949 64.150 63.100 0.168 0.000 0.800 46 P CB 0.216 31.982 31.700 0.109 0.000 0.772 47 D N 0.415 120.965 120.400 0.250 0.000 2.493 47 D HA 0.075 4.715 4.640 0.000 0.000 0.235 47 D C 0.342 176.847 176.300 0.342 0.000 1.117 47 D CA -0.365 53.782 54.000 0.246 0.000 0.930 47 D CB -0.227 40.710 40.800 0.228 0.000 1.010 47 D HN 0.358 nan 8.370 nan 0.000 0.514 48 W N 3.266 124.597 121.300 0.052 0.000 2.817 48 W HA 0.477 5.137 4.660 0.000 0.000 0.433 48 W C -0.770 175.719 176.519 -0.049 0.000 0.838 48 W CA -0.958 56.389 57.345 0.003 0.000 2.356 48 W CB -0.092 29.316 29.460 -0.086 0.000 1.216 48 W HN 0.077 nan 8.180 nan 0.000 0.793 49 L N 1.886 122.863 121.223 -0.411 0.000 3.757 49 L HA 0.182 4.522 4.340 0.000 0.000 0.212 49 L C -0.909 175.611 176.870 -0.585 0.000 1.038 49 L CA -0.378 54.121 54.840 -0.568 0.000 1.370 49 L CB -0.351 41.313 42.059 -0.659 0.000 1.674 49 L HN 0.017 nan 8.230 nan 0.000 0.725 50 K N 1.432 121.317 120.400 -0.859 0.000 2.118 50 K HA 0.761 5.081 4.320 0.000 0.000 0.264 50 K C -0.269 176.093 176.600 -0.398 0.000 1.000 50 K CA -0.195 55.778 56.287 -0.524 0.000 0.929 50 K CB 1.662 33.897 32.500 -0.442 0.000 1.021 50 K HN 0.290 nan 8.250 nan 0.000 0.463 51 V N 2.278 122.065 119.914 -0.212 0.000 3.399 51 V HA -0.038 4.082 4.120 0.000 0.000 0.357 51 V C -0.434 175.624 176.094 -0.060 0.000 1.480 51 V CA -0.375 61.844 62.300 -0.135 0.000 1.263 51 V CB -0.092 31.657 31.823 -0.124 0.000 1.103 51 V HN 0.972 nan 8.190 nan 0.000 0.533 52 D N 1.521 121.894 120.400 -0.045 0.000 3.025 52 D HA -0.180 4.460 4.640 0.000 0.000 0.201 52 D C 1.117 177.417 176.300 0.001 0.000 1.267 52 D CA 0.734 54.728 54.000 -0.009 0.000 0.736 52 D CB -0.257 40.552 40.800 0.014 0.000 0.883 52 D HN 0.301 nan 8.370 nan 0.000 0.388 53 V N 1.956 121.865 119.914 -0.009 0.000 3.140 53 V HA -0.202 3.918 4.120 0.000 0.000 0.269 53 V C 2.345 178.442 176.094 0.006 0.000 1.149 53 V CA 1.415 63.716 62.300 0.002 0.000 1.162 53 V CB -0.239 31.581 31.823 -0.005 0.000 0.756 53 V HN 0.358 nan 8.190 nan 0.000 0.523 54 E N 0.847 121.050 120.200 0.005 0.000 2.001 54 E HA -0.130 4.220 4.350 0.000 0.000 0.193 54 E C 2.492 179.100 176.600 0.014 0.000 0.994 54 E CA 1.051 57.451 56.400 0.001 0.000 0.815 54 E CB -0.240 29.456 29.700 -0.007 0.000 0.770 54 E HN 0.395 nan 8.360 nan 0.000 0.453 55 R N 0.638 121.154 120.500 0.026 0.000 2.092 55 R HA 0.020 4.360 4.340 0.000 0.000 0.231 55 R C 2.220 178.607 176.300 0.145 0.000 1.119 55 R CA 1.030 57.161 56.100 0.051 0.000 0.970 55 R CB -1.249 29.103 30.300 0.085 0.000 0.864 55 R HN 0.188 nan 8.270 nan 0.000 0.440 56 A N 2.056 124.952 122.820 0.127 0.000 1.903 56 A HA -0.243 4.077 4.320 0.000 0.000 0.219 56 A C 2.200 179.845 177.584 0.101 0.000 1.191 56 A CA 1.715 53.834 52.037 0.137 0.000 0.638 56 A CB -0.357 18.691 19.000 0.080 0.000 0.823 56 A HN 0.124 nan 8.150 nan 0.000 0.451 57 R N -1.748 118.775 120.500 0.037 0.000 2.083 57 R HA -0.172 4.168 4.340 0.000 0.000 0.237 57 R C 2.072 178.354 176.300 -0.030 0.000 1.137 57 R CA 1.832 57.916 56.100 -0.028 0.000 0.951 57 R CB -1.393 28.883 30.300 -0.040 0.000 0.851 57 R HN 0.767 nan 8.270 nan 0.000 0.434 58 Y N 0.088 120.301 120.300 -0.145 0.000 2.049 58 Y HA -0.246 4.304 4.550 0.000 0.000 0.277 58 Y C 1.725 177.478 175.900 -0.245 0.000 1.143 58 Y CA 1.472 59.415 58.100 -0.261 0.000 1.115 58 Y CB -0.801 37.399 38.460 -0.433 0.000 0.975 58 Y HN 0.047 nan 8.280 nan 0.000 0.487 59 W N 0.624 122.061 121.300 0.229 0.000 2.908 59 W HA -0.070 4.590 4.660 0.000 0.000 0.250 59 W C 1.267 177.754 176.519 -0.055 0.000 1.284 59 W CA 0.274 57.681 57.345 0.103 0.000 1.352 59 W CB -0.101 29.456 29.460 0.161 0.000 1.133 59 W HN 0.212 nan 8.180 nan 0.000 0.684 60 L N -1.529 119.708 121.223 0.023 0.000 2.730 60 L HA -0.038 4.302 4.340 0.000 0.000 0.236 60 L C 2.564 179.359 176.870 -0.125 0.000 1.061 60 L CA 0.729 55.553 54.840 -0.028 0.000 0.898 60 L CB -0.515 41.499 42.059 -0.074 0.000 1.270 60 L HN -0.134 nan 8.230 nan 0.000 0.500 61 S N 0.091 115.651 115.700 -0.234 0.000 2.402 61 S HA -0.112 4.358 4.470 0.000 0.000 0.229 61 S C 1.686 176.118 174.600 -0.280 0.000 1.021 61 S CA 1.111 59.155 58.200 -0.261 0.000 0.974 61 S CB -0.676 62.336 63.200 -0.313 0.000 0.800 61 S HN 0.244 nan 8.310 nan 0.000 0.484 62 V N -1.489 118.187 119.914 -0.395 0.000 3.306 62 V HA 0.515 4.635 4.120 0.000 0.000 0.264 62 V C 1.246 177.294 176.094 -0.076 0.000 1.149 62 V CA -0.074 62.054 62.300 -0.288 0.000 1.143 62 V CB -1.541 30.025 31.823 -0.427 0.000 0.767 62 V HN 0.947 nan 8.190 nan 0.000 0.476 63 G N -0.064 108.712 108.800 -0.040 0.000 2.721 63 G HA2 0.432 4.392 3.960 0.000 0.000 0.462 63 G HA3 0.432 4.392 3.960 0.000 0.000 0.462 63 G C -0.205 174.737 174.900 0.069 0.000 1.062 63 G CA -0.242 44.865 45.100 0.013 0.000 1.233 63 G HN 1.708 nan 8.290 nan 0.000 0.545 64 A N 2.873 125.736 122.820 0.073 0.000 3.241 64 A HA 0.591 4.911 4.320 0.000 0.000 0.198 64 A C 0.632 178.256 177.584 0.067 0.000 1.003 64 A CA 0.535 52.622 52.037 0.083 0.000 1.134 64 A CB 0.139 19.224 19.000 0.141 0.000 1.289 64 A HN 1.817 nan 8.150 nan 0.000 0.623 65 Q N 0.633 120.466 119.800 0.054 0.000 2.394 65 Q HA 0.085 4.425 4.340 0.000 0.000 0.347 65 Q C -2.582 173.450 176.000 0.053 0.000 1.144 65 Q CA 0.176 56.017 55.803 0.063 0.000 1.050 65 Q CB 0.069 28.838 28.738 0.051 0.000 1.188 65 Q HN 0.417 nan 8.270 nan 0.000 0.406 66 P HA 0.245 nan 4.420 nan 0.000 0.288 66 P C -0.496 176.807 177.300 0.006 0.000 1.297 66 P CA -0.504 62.614 63.100 0.030 0.000 0.864 66 P CB 0.955 32.680 31.700 0.041 0.000 1.237 67 T N -0.407 114.138 114.554 -0.015 0.000 2.625 67 T HA -0.000 4.350 4.350 0.000 0.000 0.357 67 T C 0.991 175.661 174.700 -0.049 0.000 1.053 67 T CA 0.142 62.225 62.100 -0.029 0.000 1.037 67 T CB -0.284 68.561 68.868 -0.040 0.000 1.123 67 T HN 0.389 nan 8.240 nan 0.000 0.520 68 D N 0.261 120.623 120.400 -0.062 0.000 2.165 68 D HA -0.014 4.626 4.640 0.000 0.000 0.213 68 D C 2.234 178.459 176.300 -0.125 0.000 0.983 68 D CA 1.189 55.138 54.000 -0.084 0.000 0.881 68 D CB -0.997 39.761 40.800 -0.069 0.000 1.028 68 D HN 0.604 nan 8.370 nan 0.000 0.457 69 T N 0.075 114.550 114.554 -0.132 0.000 3.118 69 T HA 0.008 4.358 4.350 0.000 0.000 0.269 69 T C 1.363 175.924 174.700 -0.232 0.000 1.166 69 T CA 1.061 63.047 62.100 -0.190 0.000 1.073 69 T CB -0.168 68.584 68.868 -0.193 0.000 0.884 69 T HN 0.143 nan 8.240 nan 0.000 0.550 70 A N 2.214 124.931 122.820 -0.171 0.000 1.859 70 A HA 0.133 4.453 4.320 0.000 0.000 0.212 70 A C 2.334 179.824 177.584 -0.157 0.000 1.238 70 A CA 0.875 52.820 52.037 -0.153 0.000 0.613 70 A CB -0.444 18.506 19.000 -0.084 0.000 0.904 70 A HN 0.662 nan 8.150 nan 0.000 0.457 71 R N -0.252 120.161 120.500 -0.144 0.000 2.081 71 R HA -0.092 4.248 4.340 0.000 0.000 0.235 71 R C 2.085 178.186 176.300 -0.332 0.000 1.131 71 R CA 1.447 57.418 56.100 -0.214 0.000 0.960 71 R CB -0.671 29.472 30.300 -0.262 0.000 0.856 71 R HN 0.391 nan 8.270 nan 0.000 0.436 72 R N 1.128 121.454 120.500 -0.290 0.000 2.388 72 R HA -0.108 4.232 4.340 0.000 0.000 0.233 72 R C 1.418 177.563 176.300 -0.257 0.000 1.156 72 R CA 1.256 57.195 56.100 -0.269 0.000 1.036 72 R CB -0.055 30.118 30.300 -0.213 0.000 0.847 72 R HN 0.462 nan 8.270 nan 0.000 0.483 73 L N -1.412 119.651 121.223 -0.266 0.000 2.515 73 L HA 0.002 4.342 4.340 0.000 0.000 0.202 73 L C 1.841 178.598 176.870 -0.188 0.000 1.056 73 L CA -0.095 54.590 54.840 -0.258 0.000 0.847 73 L CB -0.377 41.483 42.059 -0.332 0.000 1.131 73 L HN 0.058 nan 8.230 nan 0.000 0.484 74 L N 0.338 121.479 121.223 -0.136 0.000 2.127 74 L HA -0.161 4.179 4.340 0.000 0.000 0.211 74 L C 2.685 179.566 176.870 0.018 0.000 1.089 74 L CA 1.653 56.489 54.840 -0.007 0.000 0.757 74 L CB -0.808 41.343 42.059 0.153 0.000 0.899 74 L HN 0.178 nan 8.230 nan 0.000 0.434 75 R N -0.228 120.155 120.500 -0.196 0.000 2.057 75 R HA -0.150 4.190 4.340 0.000 0.000 0.229 75 R C 2.012 178.245 176.300 -0.112 0.000 1.136 75 R CA 1.266 57.223 56.100 -0.238 0.000 0.952 75 R CB -0.253 29.718 30.300 -0.547 0.000 0.848 75 R HN 0.433 nan 8.270 nan 0.000 0.430 76 Q N -0.268 119.440 119.800 -0.152 0.000 2.576 76 Q HA -0.066 4.274 4.340 0.000 0.000 0.219 76 Q C 0.365 176.295 176.000 -0.117 0.000 0.976 76 Q CA 0.784 56.513 55.803 -0.123 0.000 0.977 76 Q CB 0.211 28.862 28.738 -0.145 0.000 0.988 76 Q HN 0.378 nan 8.270 nan 0.000 0.555 77 A N -1.640 121.130 122.820 -0.085 0.000 2.548 77 A HA 0.482 4.802 4.320 0.000 0.000 0.236 77 A C 1.244 178.813 177.584 -0.024 0.000 1.246 77 A CA 0.492 52.483 52.037 -0.077 0.000 0.993 77 A CB 0.681 19.625 19.000 -0.094 0.000 1.209 77 A HN 0.536 nan 8.150 nan 0.000 0.570 78 G N -1.133 107.677 108.800 0.018 0.000 2.218 78 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 78 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 78 G C 1.091 176.046 174.900 0.092 0.000 0.994 78 G CA 0.480 45.607 45.100 0.045 0.000 0.637 78 G HN 0.720 nan 8.290 nan 0.000 0.505 79 V N 0.184 120.184 119.914 0.143 0.000 2.527 79 V HA -0.146 3.974 4.120 0.000 0.000 0.255 79 V C 2.230 178.374 176.094 0.082 0.000 1.081 79 V CA 2.571 64.951 62.300 0.133 0.000 1.092 79 V CB -0.605 31.350 31.823 0.221 0.000 0.673 79 V HN 0.417 nan 8.190 nan 0.000 0.470 80 F N -0.924 119.006 119.950 -0.034 0.000 2.717 80 F HA 0.290 4.817 4.527 0.000 0.000 0.295 80 F C 1.411 177.195 175.800 -0.027 0.000 1.117 80 F CA -0.533 57.449 58.000 -0.029 0.000 1.361 80 F CB -0.147 38.834 39.000 -0.032 0.000 1.112 80 F HN -0.041 nan 8.300 nan 0.000 0.594 81 R N 2.314 122.897 120.500 0.137 0.000 2.623 81 R HA 0.004 4.344 4.340 0.000 0.000 0.271 81 R C 1.144 177.461 176.300 0.029 0.000 1.043 81 R CA 0.362 56.501 56.100 0.065 0.000 1.083 81 R CB 0.479 30.804 30.300 0.041 0.000 0.974 81 R HN 0.295 nan 8.270 nan 0.000 0.436 82 Q N 2.714 122.523 119.800 0.015 0.000 2.157 82 Q HA 0.054 4.394 4.340 0.000 0.000 0.235 82 Q C -0.307 175.689 176.000 -0.008 0.000 0.803 82 Q CA -0.041 55.759 55.803 -0.005 0.000 0.967 82 Q CB 0.814 29.544 28.738 -0.014 0.000 1.150 82 Q HN 0.845 nan 8.270 nan 0.000 0.482 83 E N -0.816 119.382 120.200 -0.002 0.000 4.252 83 E HA -0.147 4.203 4.350 0.000 0.000 0.373 83 E C 0.127 176.725 176.600 -0.004 0.000 0.570 83 E CA 1.307 57.705 56.400 -0.004 0.000 1.570 83 E CB -1.550 28.145 29.700 -0.008 0.000 1.887 83 E HN 0.605 nan 8.360 nan 0.000 0.407 84 A N 0.000 122.818 122.820 -0.004 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486