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 2uuc_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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 2.104 122.038 119.914 0.033 0.000 2.637 2 V HA 0.464 4.584 4.120 -0.000 0.000 0.296 2 V C -0.306 175.784 176.094 -0.007 0.000 1.046 2 V CA 0.253 62.561 62.300 0.014 0.000 1.066 2 V CB 0.376 32.227 31.823 0.046 0.000 0.968 2 V HN 0.798 nan 8.190 nan 0.000 0.483 3 K N 6.103 126.477 120.400 -0.044 0.000 2.295 3 K HA 0.638 4.958 4.320 -0.000 0.000 0.239 3 K C -1.165 175.377 176.600 -0.097 0.000 0.991 3 K CA -0.874 55.385 56.287 -0.047 0.000 0.845 3 K CB 2.541 35.025 32.500 -0.028 0.000 1.197 3 K HN 0.614 nan 8.250 nan 0.000 0.441 4 I N 3.039 123.566 120.570 -0.071 0.000 2.382 4 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 4 I C -0.092 175.983 176.117 -0.069 0.000 1.007 4 I CA -0.540 60.701 61.300 -0.098 0.000 1.142 4 I CB 0.974 38.937 38.000 -0.062 0.000 1.289 4 I HN 0.598 nan 8.210 nan 0.000 0.453 5 R N 4.665 125.118 120.500 -0.080 0.000 2.810 5 R HA 0.652 4.992 4.340 -0.000 0.000 0.266 5 R C -1.969 174.300 176.300 -0.052 0.000 1.061 5 R CA -1.009 55.056 56.100 -0.058 0.000 0.943 5 R CB 1.231 31.510 30.300 -0.036 0.000 1.237 5 R HN 0.182 nan 8.270 nan 0.000 0.459 6 L N 1.085 122.282 121.223 -0.044 0.000 2.326 6 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 6 L C -0.170 176.789 176.870 0.148 0.000 1.092 6 L CA -0.065 54.780 54.840 0.009 0.000 0.810 6 L CB 1.425 43.357 42.059 -0.211 0.000 1.153 6 L HN 0.846 nan 8.230 nan 0.000 0.439 7 A N 3.746 126.748 122.820 0.303 0.000 2.318 7 A HA 0.590 4.910 4.320 -0.000 0.000 0.317 7 A C -0.165 177.791 177.584 0.621 0.000 1.159 7 A CA -0.785 51.497 52.037 0.409 0.000 0.799 7 A CB 0.751 19.984 19.000 0.388 0.000 1.194 7 A HN 0.537 nan 8.150 nan 0.000 0.479 8 R N 2.162 122.943 120.500 0.468 0.000 2.399 8 R HA 0.188 4.528 4.340 -0.000 0.000 0.324 8 R C -1.048 175.321 176.300 0.114 0.000 1.030 8 R CA 0.488 56.721 56.100 0.221 0.000 0.984 8 R CB -0.320 30.052 30.300 0.120 0.000 0.961 8 R HN 0.787 nan 8.270 nan 0.000 0.433 9 F N 0.707 120.617 119.950 -0.067 0.000 2.781 9 F HA 0.206 4.733 4.527 -0.000 0.000 0.322 9 F C 1.597 177.377 175.800 -0.033 0.000 1.108 9 F CA -0.202 57.788 58.000 -0.016 0.000 1.179 9 F CB 1.007 40.026 39.000 0.033 0.000 1.072 9 F HN 0.641 nan 8.300 nan 0.000 0.545 10 G N 0.408 109.238 108.800 0.051 0.000 3.078 10 G HA2 0.365 4.325 3.960 -0.000 0.000 0.163 10 G HA3 0.365 4.325 3.960 -0.000 0.000 0.163 10 G C -0.032 174.867 174.900 -0.001 0.000 1.894 10 G CA 0.724 45.872 45.100 0.080 0.000 0.951 10 G HN 0.270 nan 8.290 nan 0.000 0.446 11 S N -2.431 113.263 115.700 -0.011 0.000 2.615 11 S HA 0.394 4.864 4.470 -0.000 0.000 0.268 11 S C -0.936 173.630 174.600 -0.057 0.000 1.146 11 S CA -0.777 57.398 58.200 -0.040 0.000 0.818 11 S CB 1.513 64.698 63.200 -0.025 0.000 1.111 11 S HN 0.571 nan 8.310 nan 0.000 0.465 12 K N 0.853 121.192 120.400 -0.101 0.000 2.473 12 K HA -0.061 4.259 4.320 -0.000 0.000 0.277 12 K C -0.210 176.305 176.600 -0.141 0.000 1.052 12 K CA 0.764 56.921 56.287 -0.217 0.000 1.114 12 K CB -0.308 32.029 32.500 -0.273 0.000 0.869 12 K HN 0.780 nan 8.250 nan 0.000 0.481 13 H N 0.221 119.283 119.070 -0.014 0.000 3.179 13 H HA -0.215 4.341 4.556 -0.000 0.000 0.250 13 H C -0.540 174.779 175.328 -0.015 0.000 1.142 13 H CA 1.366 57.405 56.048 -0.014 0.000 1.165 13 H CB -1.458 28.298 29.762 -0.010 0.000 1.253 13 H HN 0.702 nan 8.280 nan 0.000 0.325 14 N N 0.329 119.074 118.700 0.075 0.000 2.687 14 N HA 0.166 4.906 4.740 -0.000 0.000 0.275 14 N C -2.906 172.646 175.510 0.072 0.000 1.789 14 N CA -1.255 51.844 53.050 0.082 0.000 0.806 14 N CB 1.034 39.584 38.487 0.106 0.000 1.256 14 N HN -0.019 nan 8.380 nan 0.000 0.500 15 P HA 0.173 nan 4.420 nan 0.000 0.271 15 P C -1.052 175.991 177.300 -0.428 0.000 1.218 15 P CA 0.261 63.208 63.100 -0.256 0.000 0.780 15 P CB 0.853 32.358 31.700 -0.324 0.000 0.901 16 H N 0.607 119.440 119.070 -0.395 0.000 3.224 16 H HA 0.361 4.917 4.556 -0.000 0.000 0.331 16 H C -0.657 174.547 175.328 -0.207 0.000 1.002 16 H CA -0.136 55.779 56.048 -0.221 0.000 1.473 16 H CB 0.420 30.148 29.762 -0.057 0.000 1.830 16 H HN 0.296 nan 8.280 nan 0.000 0.485 17 Y N 1.161 121.582 120.300 0.201 0.000 2.458 17 Y HA 0.570 5.120 4.550 -0.000 0.000 0.322 17 Y C 0.560 176.564 175.900 0.173 0.000 1.259 17 Y CA -0.794 57.444 58.100 0.229 0.000 1.302 17 Y CB 1.174 39.775 38.460 0.236 0.000 1.314 17 Y HN 0.282 nan 8.280 nan 0.000 0.509 18 R N 1.457 122.099 120.500 0.238 0.000 2.409 18 R HA 0.393 4.733 4.340 -0.000 0.000 0.313 18 R C -1.573 174.709 176.300 -0.029 0.000 0.953 18 R CA -0.854 55.241 56.100 -0.008 0.000 0.849 18 R CB 1.310 31.382 30.300 -0.380 0.000 1.171 18 R HN 0.511 nan 8.270 nan 0.000 0.458 19 I N 3.342 123.902 120.570 -0.017 0.000 2.587 19 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 19 I C -0.020 175.982 176.117 -0.190 0.000 1.134 19 I CA 0.547 61.801 61.300 -0.076 0.000 1.410 19 I CB 0.715 38.667 38.000 -0.080 0.000 1.392 19 I HN 0.222 nan 8.210 nan 0.000 0.545 20 V N 7.172 126.957 119.914 -0.217 0.000 2.841 20 V HA 0.416 4.536 4.120 -0.000 0.000 0.310 20 V C -0.401 175.528 176.094 -0.275 0.000 1.090 20 V CA -0.854 61.246 62.300 -0.333 0.000 0.930 20 V CB 2.499 34.043 31.823 -0.464 0.000 1.014 20 V HN 0.293 nan 8.190 nan 0.000 0.425 21 V N 3.454 123.155 119.914 -0.355 0.000 2.432 21 V HA 0.748 4.868 4.120 -0.000 0.000 0.275 21 V C 0.191 176.100 176.094 -0.309 0.000 1.043 21 V CA 0.250 62.253 62.300 -0.496 0.000 0.925 21 V CB 1.468 32.606 31.823 -1.141 0.000 0.985 21 V HN 1.036 nan 8.190 nan 0.000 0.466 22 T N 2.783 117.209 114.554 -0.214 0.000 2.786 22 T HA 0.188 4.538 4.350 -0.000 0.000 0.316 22 T C -1.448 173.219 174.700 -0.054 0.000 1.503 22 T CA -0.666 61.387 62.100 -0.078 0.000 1.019 22 T CB 1.722 70.606 68.868 0.026 0.000 1.415 22 T HN 0.811 nan 8.240 nan 0.000 0.496 23 D N 1.416 121.809 120.400 -0.011 0.000 2.414 23 D HA 0.296 4.936 4.640 -0.000 0.000 0.242 23 D C 1.379 177.684 176.300 0.008 0.000 1.129 23 D CA 0.429 54.432 54.000 0.005 0.000 0.885 23 D CB 1.661 42.473 40.800 0.020 0.000 1.198 23 D HN 0.688 nan 8.370 nan 0.000 0.437 24 A N 5.106 127.931 122.820 0.008 0.000 1.933 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 24 A C 2.103 179.697 177.584 0.016 0.000 1.175 24 A CA 1.153 53.196 52.037 0.010 0.000 0.628 24 A CB -0.197 18.808 19.000 0.009 0.000 0.814 24 A HN 0.722 nan 8.150 nan 0.000 0.444 25 R N -0.891 119.620 120.500 0.018 0.000 2.280 25 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 25 R C 1.306 177.619 176.300 0.023 0.000 1.043 25 R CA 0.282 56.394 56.100 0.019 0.000 1.006 25 R CB -0.164 30.148 30.300 0.019 0.000 0.885 25 R HN 0.492 nan 8.270 nan 0.000 0.467 26 R N 2.401 122.918 120.500 0.028 0.000 2.707 26 R HA 0.022 4.362 4.340 -0.000 0.000 0.270 26 R C 0.082 176.406 176.300 0.040 0.000 1.083 26 R CA -0.223 55.898 56.100 0.035 0.000 1.182 26 R CB 0.591 30.917 30.300 0.045 0.000 1.084 26 R HN -0.029 nan 8.270 nan 0.000 0.528 27 K N 1.644 122.069 120.400 0.042 0.000 2.188 27 K HA -0.039 4.281 4.320 -0.000 0.000 0.246 27 K C 0.793 177.432 176.600 0.064 0.000 1.026 27 K CA -0.036 56.277 56.287 0.044 0.000 0.871 27 K CB 0.403 32.924 32.500 0.036 0.000 1.042 27 K HN 0.734 nan 8.250 nan 0.000 0.509 28 R N -0.254 120.288 120.500 0.069 0.000 2.119 28 R HA -0.028 4.312 4.340 -0.000 0.000 0.222 28 R C 0.047 176.434 176.300 0.146 0.000 1.088 28 R CA 1.310 57.468 56.100 0.098 0.000 0.984 28 R CB -0.029 30.328 30.300 0.094 0.000 0.884 28 R HN 0.585 nan 8.270 nan 0.000 0.447 29 D N 0.934 121.404 120.400 0.117 0.000 2.427 29 D HA 0.205 4.845 4.640 -0.000 0.000 0.224 29 D C 0.284 176.669 176.300 0.141 0.000 1.157 29 D CA 0.208 54.292 54.000 0.139 0.000 0.828 29 D CB 0.836 41.631 40.800 -0.008 0.000 0.974 29 D HN 0.434 nan 8.370 nan 0.000 0.498 30 G N 0.091 108.974 108.800 0.138 0.000 2.510 30 G HA2 0.074 4.034 3.960 -0.000 0.000 0.280 30 G HA3 0.074 4.034 3.960 -0.000 0.000 0.280 30 G C 0.029 175.000 174.900 0.118 0.000 1.386 30 G CA -0.700 44.460 45.100 0.100 0.000 1.047 30 G HN 0.042 nan 8.290 nan 0.000 0.527 31 K N 0.745 121.166 120.400 0.035 0.000 2.366 31 K HA 0.048 4.368 4.320 -0.000 0.000 0.279 31 K C -0.468 176.134 176.600 0.003 0.000 1.098 31 K CA -0.094 56.164 56.287 -0.049 0.000 1.087 31 K CB -0.382 32.092 32.500 -0.044 0.000 0.901 31 K HN 0.458 nan 8.250 nan 0.000 0.463 32 Y N 1.964 122.285 120.300 0.035 0.000 2.334 32 Y HA 0.265 4.815 4.550 -0.000 0.000 0.325 32 Y C 1.132 177.015 175.900 -0.028 0.000 1.308 32 Y CA -1.087 57.009 58.100 -0.007 0.000 1.389 32 Y CB 0.379 38.831 38.460 -0.014 0.000 1.328 32 Y HN 0.315 nan 8.280 nan 0.000 0.532 33 I N -0.220 120.452 120.570 0.171 0.000 2.584 33 I HA 0.022 4.192 4.170 -0.000 0.000 0.255 33 I C 0.355 176.554 176.117 0.137 0.000 1.145 33 I CA 1.189 62.526 61.300 0.061 0.000 1.462 33 I CB 0.124 38.055 38.000 -0.114 0.000 1.102 33 I HN 0.827 nan 8.210 nan 0.000 0.433 34 E N 0.670 121.007 120.200 0.229 0.000 2.393 34 E HA 0.185 4.535 4.350 -0.000 0.000 0.282 34 E C -1.244 175.400 176.600 0.074 0.000 1.096 34 E CA -0.750 55.787 56.400 0.228 0.000 0.866 34 E CB 1.310 31.106 29.700 0.161 0.000 1.232 34 E HN -0.070 nan 8.360 nan 0.000 0.431 35 K N 3.736 124.188 120.400 0.087 0.000 2.156 35 K HA 0.467 4.787 4.320 -0.000 0.000 0.271 35 K C 0.383 176.952 176.600 -0.053 0.000 0.995 35 K CA -0.356 55.836 56.287 -0.159 0.000 0.890 35 K CB 0.705 33.163 32.500 -0.069 0.000 1.073 35 K HN 0.548 nan 8.250 nan 0.000 0.454 36 I N -0.182 120.331 120.570 -0.094 0.000 4.026 36 I HA 0.480 4.650 4.170 -0.000 0.000 0.324 36 I C 0.109 176.188 176.117 -0.064 0.000 1.474 36 I CA -0.599 60.681 61.300 -0.033 0.000 1.107 36 I CB 1.111 39.108 38.000 -0.006 0.000 1.345 36 I HN 0.687 nan 8.210 nan 0.000 0.531 37 G N 1.199 109.959 108.800 -0.066 0.000 2.315 37 G HA2 0.447 4.406 3.960 -0.000 0.000 0.294 37 G HA3 0.447 4.406 3.960 -0.000 0.000 0.294 37 G C -2.094 172.807 174.900 0.002 0.000 1.300 37 G CA -0.283 44.743 45.100 -0.123 0.000 0.843 37 G HN 0.390 nan 8.290 nan 0.000 0.527 38 Y N -2.113 118.199 120.300 0.019 0.000 2.624 38 Y HA 0.830 5.380 4.550 -0.000 0.000 0.334 38 Y C -1.669 174.366 175.900 0.225 0.000 1.155 38 Y CA -2.085 56.068 58.100 0.089 0.000 1.046 38 Y CB 1.671 40.163 38.460 0.053 0.000 1.316 38 Y HN 1.233 nan 8.280 nan 0.000 0.457 39 Y N 1.968 122.466 120.300 0.329 0.000 2.401 39 Y HA 0.517 5.067 4.550 -0.000 0.000 0.330 39 Y C -2.066 174.032 175.900 0.330 0.000 1.071 39 Y CA -1.695 56.583 58.100 0.298 0.000 1.049 39 Y CB 1.921 40.522 38.460 0.236 0.000 1.239 39 Y HN 0.842 nan 8.280 nan 0.000 0.437 40 D N 8.731 129.107 120.400 -0.039 0.000 2.460 40 D HA 0.373 5.013 4.640 -0.000 0.000 0.232 40 D C -2.156 173.816 176.300 -0.546 0.000 1.079 40 D CA -2.659 51.126 54.000 -0.359 0.000 0.864 40 D CB 1.953 42.727 40.800 -0.044 0.000 1.048 40 D HN 0.390 nan 8.370 nan 0.000 0.523 41 P HA -0.061 nan 4.420 nan 0.000 0.234 41 P C 0.504 177.628 177.300 -0.294 0.000 1.167 41 P CA 0.414 63.148 63.100 -0.610 0.000 0.763 41 P CB 0.339 31.831 31.700 -0.346 0.000 0.835 42 R N -0.071 120.250 120.500 -0.298 0.000 2.432 42 R HA 0.142 4.482 4.340 -0.000 0.000 0.260 42 R C 0.132 176.271 176.300 -0.269 0.000 0.935 42 R CA -0.408 55.551 56.100 -0.235 0.000 1.080 42 R CB -0.109 30.091 30.300 -0.166 0.000 1.155 42 R HN -0.079 nan 8.270 nan 0.000 0.531 43 K N 0.910 121.106 120.400 -0.341 0.000 3.415 43 K HA -0.175 4.145 4.320 -0.000 0.000 0.271 43 K C 0.696 177.221 176.600 -0.125 0.000 0.876 43 K CA 1.313 57.358 56.287 -0.403 0.000 0.670 43 K CB -2.009 29.777 32.500 -1.188 0.000 1.510 43 K HN 0.410 nan 8.250 nan 0.000 0.455 44 T N -3.857 110.696 114.554 -0.002 0.000 3.148 44 T HA 0.041 4.391 4.350 -0.000 0.000 0.253 44 T C 0.655 175.414 174.700 0.098 0.000 1.134 44 T CA 0.459 62.581 62.100 0.036 0.000 1.051 44 T CB 0.259 69.161 68.868 0.056 0.000 0.959 44 T HN 0.433 nan 8.240 nan 0.000 0.525 45 T N 0.929 115.586 114.554 0.171 0.000 2.933 45 T HA 0.453 4.803 4.350 -0.000 0.000 0.305 45 T C -2.403 172.490 174.700 0.321 0.000 1.092 45 T CA -1.716 60.506 62.100 0.203 0.000 1.008 45 T CB 2.319 71.310 68.868 0.206 0.000 1.102 45 T HN -0.230 nan 8.240 nan 0.000 0.469 46 P HA 0.023 nan 4.420 nan 0.000 0.225 46 P C 0.283 177.740 177.300 0.260 0.000 1.148 46 P CA 0.875 64.154 63.100 0.298 0.000 0.779 46 P CB 0.123 31.924 31.700 0.168 0.000 0.780 47 D N 0.286 120.820 120.400 0.224 0.000 3.179 47 D HA 0.013 4.653 4.640 -0.000 0.000 0.267 47 D C 0.971 177.410 176.300 0.232 0.000 1.348 47 D CA -0.821 53.263 54.000 0.140 0.000 0.897 47 D CB -0.682 40.223 40.800 0.174 0.000 1.062 47 D HN 0.213 nan 8.370 nan 0.000 0.494 48 W N 1.462 122.862 121.300 0.166 0.000 3.345 48 W HA 0.327 4.987 4.660 -0.000 0.000 0.282 48 W C -0.799 175.861 176.519 0.236 0.000 1.302 48 W CA -0.516 56.943 57.345 0.190 0.000 1.724 48 W CB -0.328 29.203 29.460 0.118 0.000 1.104 48 W HN 0.084 nan 8.180 nan 0.000 0.694 49 L N 1.662 122.696 121.223 -0.314 0.000 2.614 49 L HA 0.506 4.846 4.340 -0.000 0.000 0.264 49 L C -1.212 175.379 176.870 -0.465 0.000 0.940 49 L CA -0.970 53.652 54.840 -0.364 0.000 0.903 49 L CB 1.745 43.411 42.059 -0.655 0.000 1.306 49 L HN -0.060 nan 8.230 nan 0.000 0.410 50 K N 4.043 124.076 120.400 -0.610 0.000 2.501 50 K HA 0.840 5.160 4.320 -0.000 0.000 0.252 50 K C -2.116 174.194 176.600 -0.484 0.000 0.934 50 K CA -0.578 55.344 56.287 -0.608 0.000 0.797 50 K CB 2.501 34.484 32.500 -0.863 0.000 1.270 50 K HN 0.438 nan 8.250 nan 0.000 0.431 51 V N 2.407 122.141 119.914 -0.300 0.000 2.760 51 V HA 0.150 4.270 4.120 -0.000 0.000 0.309 51 V C -0.551 175.460 176.094 -0.139 0.000 1.077 51 V CA -0.929 61.246 62.300 -0.208 0.000 0.910 51 V CB 1.809 33.520 31.823 -0.186 0.000 1.008 51 V HN 0.805 nan 8.190 nan 0.000 0.424 52 D N 3.214 123.560 120.400 -0.090 0.000 2.688 52 D HA 0.018 4.658 4.640 -0.000 0.000 0.228 52 D C 1.402 177.677 176.300 -0.042 0.000 1.116 52 D CA 0.330 54.303 54.000 -0.045 0.000 1.023 52 D CB 1.031 41.831 40.800 0.001 0.000 1.100 52 D HN 0.432 nan 8.370 nan 0.000 0.487 53 V N 2.719 122.587 119.914 -0.076 0.000 2.353 53 V HA -0.341 3.779 4.120 -0.000 0.000 0.260 53 V C 2.014 178.073 176.094 -0.058 0.000 1.091 53 V CA 2.736 64.982 62.300 -0.090 0.000 1.088 53 V CB -0.078 31.688 31.823 -0.096 0.000 0.672 53 V HN 0.431 nan 8.190 nan 0.000 0.455 54 E N 0.669 120.852 120.200 -0.029 0.000 1.999 54 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 54 E C 2.310 178.932 176.600 0.038 0.000 0.995 54 E CA 1.759 58.154 56.400 -0.007 0.000 0.825 54 E CB -0.740 28.954 29.700 -0.010 0.000 0.777 54 E HN 0.526 nan 8.360 nan 0.000 0.459 55 R N 0.597 121.136 120.500 0.065 0.000 2.165 55 R HA -0.238 4.102 4.340 -0.000 0.000 0.254 55 R C 2.278 178.739 176.300 0.267 0.000 1.153 55 R CA 1.598 57.800 56.100 0.169 0.000 0.971 55 R CB -1.261 29.143 30.300 0.174 0.000 0.878 55 R HN 0.387 nan 8.270 nan 0.000 0.449 56 A N 1.435 124.337 122.820 0.137 0.000 1.859 56 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 56 A C 2.277 179.909 177.584 0.080 0.000 1.198 56 A CA 1.653 53.747 52.037 0.094 0.000 0.629 56 A CB -0.559 18.404 19.000 -0.062 0.000 0.830 56 A HN 0.280 nan 8.150 nan 0.000 0.446 57 R N -1.979 118.522 120.500 0.001 0.000 2.113 57 R HA -0.251 4.089 4.340 -0.000 0.000 0.244 57 R C 2.137 178.447 176.300 0.016 0.000 1.142 57 R CA 2.056 58.144 56.100 -0.020 0.000 0.953 57 R CB -0.941 29.344 30.300 -0.026 0.000 0.860 57 R HN 0.765 nan 8.270 nan 0.000 0.438 58 Y N 0.337 120.598 120.300 -0.066 0.000 2.014 58 Y HA -0.369 4.181 4.550 -0.000 0.000 0.272 58 Y C 2.174 177.960 175.900 -0.189 0.000 1.164 58 Y CA 2.161 60.155 58.100 -0.177 0.000 1.114 58 Y CB -0.643 37.631 38.460 -0.311 0.000 0.961 58 Y HN 0.080 nan 8.280 nan 0.000 0.489 59 W N 0.469 121.603 121.300 -0.277 0.000 2.338 59 W HA -0.224 4.436 4.660 -0.000 0.000 0.304 59 W C 2.422 178.796 176.519 -0.241 0.000 1.212 59 W CA 1.495 58.636 57.345 -0.340 0.000 1.264 59 W CB -0.770 28.641 29.460 -0.081 0.000 1.142 59 W HN 0.139 nan 8.180 nan 0.000 0.512 60 L N 0.385 121.650 121.223 0.071 0.000 2.081 60 L HA -0.309 4.031 4.340 -0.000 0.000 0.212 60 L C 2.750 179.603 176.870 -0.028 0.000 1.080 60 L CA 1.857 56.724 54.840 0.045 0.000 0.754 60 L CB -1.197 40.892 42.059 0.050 0.000 0.893 60 L HN 0.109 nan 8.230 nan 0.000 0.433 61 S N -0.158 115.471 115.700 -0.119 0.000 2.419 61 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 61 S C 1.424 175.910 174.600 -0.191 0.000 1.016 61 S CA 1.144 59.256 58.200 -0.147 0.000 0.974 61 S CB -0.423 62.673 63.200 -0.173 0.000 0.786 61 S HN 0.322 nan 8.310 nan 0.000 0.492 62 V N -2.325 117.416 119.914 -0.289 0.000 3.177 62 V HA 0.746 4.866 4.120 -0.000 0.000 0.342 62 V C 1.379 177.437 176.094 -0.061 0.000 1.379 62 V CA -0.125 62.040 62.300 -0.224 0.000 1.191 62 V CB -0.906 30.671 31.823 -0.410 0.000 1.167 62 V HN 0.703 nan 8.190 nan 0.000 0.471 63 G N -0.179 108.611 108.800 -0.017 0.000 2.179 63 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.220 63 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.220 63 G C 0.409 175.348 174.900 0.064 0.000 0.990 63 G CA -0.013 45.103 45.100 0.028 0.000 0.646 63 G HN 1.512 nan 8.290 nan 0.000 0.517 64 A N 0.493 123.376 122.820 0.105 0.000 2.520 64 A HA 0.563 4.883 4.320 -0.000 0.000 0.245 64 A C 0.467 178.092 177.584 0.069 0.000 1.072 64 A CA 0.585 52.690 52.037 0.113 0.000 0.761 64 A CB 0.310 19.426 19.000 0.193 0.000 1.004 64 A HN 0.311 nan 8.150 nan 0.000 0.499 65 Q N 2.856 122.681 119.800 0.041 0.000 2.333 65 Q HA 0.430 4.770 4.340 -0.000 0.000 0.265 65 Q C -2.592 173.423 176.000 0.024 0.000 0.989 65 Q CA -1.799 54.025 55.803 0.035 0.000 0.842 65 Q CB 2.285 31.036 28.738 0.021 0.000 1.262 65 Q HN 0.581 nan 8.270 nan 0.000 0.451 66 P HA 0.180 nan 4.420 nan 0.000 0.286 66 P C -0.244 177.061 177.300 0.008 0.000 1.261 66 P CA -0.367 62.749 63.100 0.028 0.000 0.821 66 P CB 1.180 32.926 31.700 0.077 0.000 1.013 67 T N 1.667 116.214 114.554 -0.012 0.000 2.795 67 T HA -0.007 4.343 4.350 -0.000 0.000 0.314 67 T C 1.213 175.899 174.700 -0.023 0.000 1.069 67 T CA 0.373 62.459 62.100 -0.023 0.000 1.071 67 T CB -0.065 68.779 68.868 -0.040 0.000 0.988 67 T HN 0.389 nan 8.240 nan 0.000 0.543 68 D N 1.119 121.501 120.400 -0.030 0.000 2.117 68 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 68 D C 2.241 178.516 176.300 -0.043 0.000 0.982 68 D CA 1.343 55.323 54.000 -0.034 0.000 0.828 68 D CB -0.449 40.331 40.800 -0.034 0.000 0.967 68 D HN 0.527 nan 8.370 nan 0.000 0.464 69 T N 0.534 115.053 114.554 -0.057 0.000 2.821 69 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 69 T C 2.012 176.648 174.700 -0.106 0.000 1.046 69 T CA 1.247 63.296 62.100 -0.086 0.000 1.139 69 T CB -0.212 68.590 68.868 -0.109 0.000 0.871 69 T HN 0.177 nan 8.240 nan 0.000 0.454 70 A N 2.063 124.833 122.820 -0.082 0.000 1.877 70 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 70 A C 2.306 179.875 177.584 -0.024 0.000 1.186 70 A CA 1.844 53.837 52.037 -0.074 0.000 0.620 70 A CB -0.643 18.326 19.000 -0.051 0.000 0.822 70 A HN 0.460 nan 8.150 nan 0.000 0.443 71 R N -0.336 120.177 120.500 0.023 0.000 2.091 71 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 71 R C 2.395 178.759 176.300 0.107 0.000 1.136 71 R CA 1.825 57.995 56.100 0.117 0.000 0.959 71 R CB -0.369 29.958 30.300 0.045 0.000 0.856 71 R HN 0.548 nan 8.270 nan 0.000 0.437 72 R N 0.559 121.062 120.500 0.005 0.000 2.094 72 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 72 R C 2.348 178.632 176.300 -0.028 0.000 1.137 72 R CA 2.114 58.205 56.100 -0.016 0.000 0.943 72 R CB -0.397 29.871 30.300 -0.054 0.000 0.850 72 R HN 0.319 nan 8.270 nan 0.000 0.433 73 L N 0.621 121.780 121.223 -0.107 0.000 2.017 73 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 73 L C 2.621 179.428 176.870 -0.104 0.000 1.073 73 L CA 1.133 55.870 54.840 -0.170 0.000 0.745 73 L CB -0.584 41.299 42.059 -0.293 0.000 0.894 73 L HN 0.319 nan 8.230 nan 0.000 0.432 74 L N -0.302 120.889 121.223 -0.052 0.000 2.129 74 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 74 L C 2.902 179.738 176.870 -0.057 0.000 1.087 74 L CA 1.391 56.181 54.840 -0.083 0.000 0.757 74 L CB -0.470 41.547 42.059 -0.070 0.000 0.896 74 L HN 0.336 nan 8.230 nan 0.000 0.434 75 R N -0.066 120.535 120.500 0.168 0.000 2.057 75 R HA -0.191 4.149 4.340 -0.000 0.000 0.229 75 R C 2.313 178.656 176.300 0.072 0.000 1.136 75 R CA 1.386 57.646 56.100 0.266 0.000 0.952 75 R CB -0.188 30.292 30.300 0.300 0.000 0.848 75 R HN 0.327 nan 8.270 nan 0.000 0.430 76 Q N -0.159 119.652 119.800 0.017 0.000 2.248 76 Q HA -0.163 4.177 4.340 -0.000 0.000 0.208 76 Q C 1.409 177.367 176.000 -0.069 0.000 0.984 76 Q CA 1.789 57.577 55.803 -0.025 0.000 0.875 76 Q CB -0.058 28.652 28.738 -0.046 0.000 0.910 76 Q HN 0.458 nan 8.270 nan 0.000 0.433 77 A N -0.689 122.072 122.820 -0.099 0.000 2.208 77 A HA 0.280 4.600 4.320 -0.000 0.000 0.209 77 A C 1.423 178.943 177.584 -0.107 0.000 1.161 77 A CA 0.823 52.781 52.037 -0.132 0.000 0.782 77 A CB -0.206 18.694 19.000 -0.167 0.000 0.816 77 A HN 0.626 nan 8.150 nan 0.000 0.477 78 G N -1.733 107.022 108.800 -0.074 0.000 2.131 78 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 78 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 78 G C 0.772 175.603 174.900 -0.115 0.000 0.990 78 G CA 0.342 45.406 45.100 -0.060 0.000 0.671 78 G HN 0.644 nan 8.290 nan 0.000 0.521 79 V N -0.771 118.997 119.914 -0.243 0.000 2.759 79 V HA 0.033 4.153 4.120 -0.000 0.000 0.256 79 V C 2.078 177.871 176.094 -0.502 0.000 1.080 79 V CA 2.200 64.227 62.300 -0.454 0.000 1.101 79 V CB -0.579 30.793 31.823 -0.752 0.000 0.698 79 V HN 0.469 nan 8.190 nan 0.000 0.477 80 F N -1.271 118.665 119.950 -0.023 0.000 2.704 80 F HA 0.336 4.863 4.527 -0.000 0.000 0.304 80 F C 1.399 177.189 175.800 -0.017 0.000 1.094 80 F CA -0.470 57.518 58.000 -0.019 0.000 1.275 80 F CB 0.088 39.076 39.000 -0.021 0.000 1.073 80 F HN -0.128 nan 8.300 nan 0.000 0.586 81 R N 1.170 121.742 120.500 0.120 0.000 2.811 81 R HA 0.042 4.382 4.340 -0.000 0.000 0.265 81 R C 0.636 176.964 176.300 0.047 0.000 1.026 81 R CA 0.729 56.871 56.100 0.069 0.000 1.142 81 R CB 0.544 30.864 30.300 0.033 0.000 1.027 81 R HN 0.353 nan 8.270 nan 0.000 0.465 82 Q N 0.817 120.638 119.800 0.036 0.000 2.570 82 Q HA 0.130 4.470 4.340 -0.000 0.000 0.222 82 Q C -0.664 175.345 176.000 0.014 0.000 0.769 82 Q CA -0.509 55.309 55.803 0.025 0.000 0.934 82 Q CB 0.604 29.359 28.738 0.028 0.000 1.309 82 Q HN 0.529 nan 8.270 nan 0.000 0.565 83 E N -0.303 119.905 120.200 0.014 0.000 9.197 83 E HA -0.087 4.263 4.350 -0.000 0.000 0.478 83 E C -0.838 175.766 176.600 0.007 0.000 1.409 83 E CA 1.025 57.430 56.400 0.009 0.000 2.454 83 E CB -1.096 28.608 29.700 0.005 0.000 1.029 83 E HN 0.453 nan 8.360 nan 0.000 0.289 84 A N 0.000 122.823 122.820 0.005 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