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 1gnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGRXX XXXXXXXXXX DATA SEQUENCE XXVNFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.842 122.249 120.400 0.012 0.000 2.435 2 K HA 0.636 4.958 4.320 0.003 0.000 0.251 2 K C -1.749 174.863 176.600 0.019 0.000 0.954 2 K CA -0.782 55.515 56.287 0.016 0.000 0.820 2 K CB 2.820 35.331 32.500 0.017 0.000 1.292 2 K HN 0.608 nan 8.250 nan 0.000 0.436 3 L N 3.097 124.334 121.223 0.025 0.000 2.294 3 L HA 0.369 4.711 4.340 0.003 0.000 0.283 3 L C -1.103 175.793 176.870 0.042 0.000 1.015 3 L CA -0.722 54.134 54.840 0.027 0.000 0.831 3 L CB 1.299 43.372 42.059 0.023 0.000 1.217 3 L HN 0.249 nan 8.230 nan 0.000 0.420 4 V N 4.574 124.513 119.914 0.042 0.000 2.370 4 V HA 0.419 4.541 4.120 0.003 0.000 0.279 4 V C 0.376 176.514 176.094 0.073 0.000 1.029 4 V CA -0.346 61.989 62.300 0.057 0.000 0.870 4 V CB 1.716 33.561 31.823 0.037 0.000 0.984 4 V HN 0.799 nan 8.190 nan 0.000 0.451 5 T N 4.850 119.480 114.554 0.127 0.000 2.794 5 T HA 0.602 4.954 4.350 0.003 0.000 0.280 5 T C -0.381 174.443 174.700 0.207 0.000 0.987 5 T CA -0.386 61.806 62.100 0.153 0.000 0.993 5 T CB 1.553 70.518 68.868 0.163 0.000 0.939 5 T HN 0.359 nan 8.240 nan 0.000 0.449 6 V N 4.979 124.974 119.914 0.135 0.000 2.407 6 V HA 0.453 4.575 4.120 0.003 0.000 0.291 6 V C -0.457 175.699 176.094 0.104 0.000 1.018 6 V CA -0.961 61.401 62.300 0.103 0.000 0.842 6 V CB 1.468 33.313 31.823 0.037 0.000 0.996 6 V HN 0.747 nan 8.190 nan 0.000 0.426 7 I N 6.823 127.477 120.570 0.140 0.000 2.321 7 I HA 0.581 4.753 4.170 0.003 0.000 0.291 7 I C 0.053 176.191 176.117 0.035 0.000 0.998 7 I CA -0.023 61.342 61.300 0.109 0.000 1.227 7 I CB 1.149 39.268 38.000 0.197 0.000 1.368 7 I HN 0.689 nan 8.210 nan 0.000 0.466 8 I N 2.519 123.082 120.570 -0.012 0.000 3.466 8 I HA 0.565 4.737 4.170 0.003 0.000 0.311 8 I C -0.423 175.624 176.117 -0.117 0.000 1.155 8 I CA -1.387 59.870 61.300 -0.072 0.000 0.959 8 I CB 1.858 39.800 38.000 -0.097 0.000 1.332 8 I HN 0.225 nan 8.210 nan 0.000 0.483 9 K N 1.691 121.951 120.400 -0.234 0.000 2.322 9 K HA 0.287 4.609 4.320 0.003 0.000 0.283 9 K C -1.963 174.441 176.600 -0.328 0.000 1.042 9 K CA -1.177 54.909 56.287 -0.335 0.000 0.958 9 K CB 0.957 33.019 32.500 -0.731 0.000 0.984 9 K HN 0.337 nan 8.250 nan 0.000 0.473 10 P HA -0.215 nan 4.420 nan 0.000 0.217 10 P C 0.673 177.975 177.300 0.003 0.000 1.151 10 P CA 1.265 64.348 63.100 -0.029 0.000 0.849 10 P CB 0.002 31.732 31.700 0.050 0.000 0.787 11 F N -1.829 118.118 119.950 -0.006 0.000 2.699 11 F HA 0.129 4.659 4.527 0.004 0.000 0.298 11 F C 1.330 177.128 175.800 -0.002 0.000 1.154 11 F CA 0.670 58.667 58.000 -0.005 0.000 1.457 11 F CB -0.848 38.147 39.000 -0.008 0.000 1.106 11 F HN -0.271 nan 8.300 nan 0.000 0.585 12 K N 1.138 121.320 120.400 -0.363 0.000 2.404 12 K HA 0.190 4.512 4.320 0.003 0.000 0.194 12 K C 1.978 178.519 176.600 -0.098 0.000 1.023 12 K CA 0.023 56.169 56.287 -0.235 0.000 1.094 12 K CB -0.234 32.048 32.500 -0.363 0.000 0.841 12 K HN 0.448 nan 8.250 nan 0.000 0.523 13 L N 1.104 122.287 121.223 -0.067 0.000 1.989 13 L HA -0.259 4.083 4.340 0.003 0.000 0.211 13 L C 2.267 179.132 176.870 -0.008 0.000 1.071 13 L CA 1.855 56.677 54.840 -0.030 0.000 0.749 13 L CB -0.061 41.990 42.059 -0.013 0.000 0.890 13 L HN 0.128 nan 8.230 nan 0.000 0.431 14 E N 0.306 120.513 120.200 0.011 0.000 2.077 14 E HA -0.244 4.108 4.350 0.003 0.000 0.193 14 E C 1.712 178.320 176.600 0.015 0.000 0.989 14 E CA 1.761 58.171 56.400 0.017 0.000 0.800 14 E CB -0.104 29.613 29.700 0.029 0.000 0.746 14 E HN 0.456 nan 8.360 nan 0.000 0.452 15 D N -0.617 119.792 120.400 0.016 0.000 2.117 15 D HA -0.122 4.520 4.640 0.003 0.000 0.197 15 D C 1.999 178.303 176.300 0.006 0.000 0.987 15 D CA 1.284 55.294 54.000 0.016 0.000 0.829 15 D CB -0.252 40.562 40.800 0.023 0.000 0.961 15 D HN 0.133 nan 8.370 nan 0.000 0.460 16 V N 0.903 120.813 119.914 -0.006 0.000 2.307 16 V HA -0.199 3.923 4.120 0.003 0.000 0.245 16 V C 2.569 178.663 176.094 -0.001 0.000 1.045 16 V CA 1.469 63.765 62.300 -0.007 0.000 1.024 16 V CB -0.434 31.378 31.823 -0.017 0.000 0.651 16 V HN 0.145 nan 8.190 nan 0.000 0.449 17 R N 0.341 120.841 120.500 -0.000 0.000 2.080 17 R HA -0.226 4.116 4.340 0.003 0.000 0.236 17 R C 2.450 178.753 176.300 0.005 0.000 1.137 17 R CA 2.359 58.461 56.100 0.003 0.000 0.943 17 R CB -0.416 29.887 30.300 0.004 0.000 0.846 17 R HN 0.640 nan 8.270 nan 0.000 0.431 18 E N 0.254 120.458 120.200 0.007 0.000 2.110 18 E HA -0.131 4.221 4.350 0.003 0.000 0.193 18 E C 1.848 178.452 176.600 0.007 0.000 0.988 18 E CA 1.398 57.803 56.400 0.008 0.000 0.804 18 E CB -0.712 28.995 29.700 0.011 0.000 0.745 18 E HN 0.663 nan 8.360 nan 0.000 0.458 19 A N 0.070 122.893 122.820 0.006 0.000 1.877 19 A HA 0.050 4.372 4.320 0.003 0.000 0.216 19 A C 2.374 179.960 177.584 0.003 0.000 1.186 19 A CA 1.669 53.709 52.037 0.005 0.000 0.620 19 A CB -0.321 18.682 19.000 0.005 0.000 0.822 19 A HN 0.417 nan 8.150 nan 0.000 0.443 20 L N -0.141 121.084 121.223 0.002 0.000 2.046 20 L HA -0.092 4.250 4.340 0.003 0.000 0.208 20 L C 2.807 179.679 176.870 0.002 0.000 1.077 20 L CA 2.176 57.017 54.840 0.002 0.000 0.747 20 L CB -1.259 40.801 42.059 0.002 0.000 0.896 20 L HN 0.466 nan 8.230 nan 0.000 0.432 21 S N -0.799 114.903 115.700 0.003 0.000 2.399 21 S HA -0.169 4.303 4.470 0.003 0.000 0.231 21 S C 2.256 176.858 174.600 0.003 0.000 1.022 21 S CA 1.559 59.761 58.200 0.003 0.000 0.983 21 S CB -0.211 62.991 63.200 0.004 0.000 0.803 21 S HN 0.665 nan 8.310 nan 0.000 0.480 22 S N 1.563 117.265 115.700 0.003 0.000 2.442 22 S HA -0.033 4.439 4.470 0.003 0.000 0.236 22 S C 1.402 176.003 174.600 0.001 0.000 1.007 22 S CA 0.941 59.142 58.200 0.002 0.000 0.965 22 S CB -0.916 62.285 63.200 0.003 0.000 0.773 22 S HN 0.807 nan 8.310 nan 0.000 0.504 23 I N -2.922 117.648 120.570 0.001 0.000 3.856 23 I HA 0.663 4.835 4.170 0.003 0.000 0.333 23 I C 1.174 177.292 176.117 0.000 0.000 1.525 23 I CA -0.150 61.150 61.300 -0.000 0.000 1.173 23 I CB -0.312 37.687 38.000 -0.001 0.000 1.175 23 I HN 0.260 nan 8.210 nan 0.000 0.424 24 G N 2.153 110.953 108.800 0.001 0.000 2.162 24 G HA2 -0.263 3.699 3.960 0.003 0.000 0.260 24 G HA3 -0.263 3.699 3.960 0.003 0.000 0.260 24 G C 0.015 174.916 174.900 0.002 0.000 0.976 24 G CA 0.206 45.306 45.100 0.001 0.000 0.655 24 G HN 0.520 nan 8.290 nan 0.000 0.533 25 I N 0.556 121.127 120.570 0.002 0.000 2.330 25 I HA 0.340 4.512 4.170 0.003 0.000 0.286 25 I C 1.100 177.219 176.117 0.003 0.000 1.025 25 I CA -0.333 60.968 61.300 0.003 0.000 1.197 25 I CB 1.488 39.490 38.000 0.003 0.000 1.358 25 I HN 0.127 nan 8.210 nan 0.000 0.467 26 Q N 3.536 123.338 119.800 0.003 0.000 2.391 26 Q HA 0.199 4.541 4.340 0.003 0.000 0.243 26 Q C 1.168 177.170 176.000 0.003 0.000 0.874 26 Q CA -0.159 55.645 55.803 0.003 0.000 0.950 26 Q CB 0.954 29.694 28.738 0.003 0.000 1.103 26 Q HN 0.796 nan 8.270 nan 0.000 0.544 27 G N 1.794 110.596 108.800 0.003 0.000 2.444 27 G HA2 0.491 4.453 3.960 0.003 0.000 0.303 27 G HA3 0.491 4.453 3.960 0.003 0.000 0.303 27 G C -0.604 174.299 174.900 0.004 0.000 1.032 27 G CA -0.137 44.965 45.100 0.003 0.000 1.137 27 G HN 0.037 nan 8.290 nan 0.000 0.430 28 L N 0.986 122.211 121.223 0.004 0.000 2.327 28 L HA 0.734 5.076 4.340 0.003 0.000 0.258 28 L C -0.166 176.706 176.870 0.003 0.000 1.024 28 L CA -1.106 53.736 54.840 0.005 0.000 0.825 28 L CB 2.290 44.352 42.059 0.005 0.000 1.386 28 L HN 0.141 nan 8.230 nan 0.000 0.417 29 T N 0.911 115.467 114.554 0.004 0.000 2.792 29 T HA 0.590 4.942 4.350 0.003 0.000 0.280 29 T C -0.462 174.239 174.700 0.002 0.000 0.990 29 T CA -0.408 61.694 62.100 0.002 0.000 0.960 29 T CB 2.015 70.884 68.868 0.001 0.000 0.939 29 T HN 0.285 nan 8.240 nan 0.000 0.439 30 V N 3.525 123.438 119.914 -0.001 0.000 2.513 30 V HA 0.689 4.811 4.120 0.003 0.000 0.299 30 V C 0.072 176.162 176.094 -0.006 0.000 1.035 30 V CA -0.556 61.743 62.300 -0.003 0.000 0.889 30 V CB 2.034 33.855 31.823 -0.003 0.000 0.988 30 V HN 0.991 nan 8.190 nan 0.000 0.440 31 T N 3.521 118.070 114.554 -0.008 0.000 2.916 31 T HA 0.397 4.749 4.350 0.003 0.000 0.298 31 T C -0.734 173.955 174.700 -0.018 0.000 1.031 31 T CA -0.698 61.394 62.100 -0.014 0.000 0.993 31 T CB 1.563 70.423 68.868 -0.014 0.000 1.045 31 T HN 0.710 nan 8.240 nan 0.000 0.454 32 E N 1.933 122.118 120.200 -0.025 0.000 2.229 32 E HA 0.525 4.877 4.350 0.003 0.000 0.283 32 E C 0.090 176.663 176.600 -0.045 0.000 1.030 32 E CA -0.690 55.690 56.400 -0.033 0.000 0.836 32 E CB 1.239 30.916 29.700 -0.039 0.000 1.068 32 E HN 0.465 nan 8.360 nan 0.000 0.401 33 V N -0.136 119.751 119.914 -0.046 0.000 3.105 33 V HA 0.650 4.772 4.120 0.003 0.000 0.311 33 V C -1.055 174.994 176.094 -0.075 0.000 1.287 33 V CA -1.081 61.186 62.300 -0.054 0.000 1.066 33 V CB 2.110 33.915 31.823 -0.029 0.000 1.105 33 V HN 0.547 nan 8.190 nan 0.000 0.462 34 K N -0.187 120.163 120.400 -0.084 0.000 2.469 34 K HA 0.793 5.115 4.320 0.003 0.000 0.254 34 K C -0.289 176.237 176.600 -0.124 0.000 0.939 34 K CA -0.092 56.120 56.287 -0.124 0.000 0.812 34 K CB 2.412 34.780 32.500 -0.219 0.000 1.301 34 K HN 1.207 nan 8.250 nan 0.000 0.433 35 G N 0.891 109.595 108.800 -0.160 0.000 3.016 35 G HA2 0.778 4.740 3.960 0.003 0.000 0.270 35 G HA3 0.778 4.740 3.960 0.003 0.000 0.270 35 G C -1.393 173.270 174.900 -0.394 0.000 1.352 35 G CA -0.551 44.483 45.100 -0.111 0.000 1.060 35 G HN 0.343 nan 8.290 nan 0.000 0.538 36 F N -1.492 118.498 119.950 0.067 0.000 2.603 36 F HA 0.776 5.305 4.527 0.003 0.000 0.317 36 F C 0.640 176.441 175.800 0.003 0.000 1.066 36 F CA -0.194 57.811 58.000 0.008 0.000 0.941 36 F CB 2.842 41.819 39.000 -0.039 0.000 1.291 36 F HN 0.804 nan 8.300 nan 0.000 0.472 37 G N -0.292 108.616 108.800 0.181 0.000 2.646 37 G HA2 0.674 4.636 3.960 0.003 0.000 0.291 37 G HA3 0.674 4.636 3.960 0.003 0.000 0.291 37 G C -1.795 173.146 174.900 0.068 0.000 1.445 37 G CA -0.621 44.538 45.100 0.098 0.000 0.814 37 G HN 0.765 nan 8.290 nan 0.000 0.495 54 N N 2.821 121.522 118.700 0.002 0.000 2.493 54 N HA 0.888 5.630 4.740 0.003 0.000 0.275 54 N C -0.289 175.155 175.510 -0.111 0.000 1.186 54 N CA -0.461 52.559 53.050 -0.051 0.000 0.978 54 N CB 0.906 39.398 38.487 0.010 0.000 1.184 54 N HN 0.742 nan 8.380 nan 0.000 0.487 55 F N -0.472 119.437 119.950 -0.069 0.000 2.382 55 F HA 0.571 5.100 4.527 0.003 0.000 0.331 55 F C 0.019 175.705 175.800 -0.190 0.000 1.121 55 F CA -0.372 57.443 58.000 -0.309 0.000 1.183 55 F CB 1.270 40.121 39.000 -0.247 0.000 1.207 55 F HN 0.316 nan 8.300 nan 0.000 0.555 56 L N 3.877 125.094 121.223 -0.011 0.000 2.439 56 L HA 0.439 4.781 4.340 0.003 0.000 0.270 56 L C -2.495 174.364 176.870 -0.018 0.000 0.972 56 L CA -2.259 52.582 54.840 0.002 0.000 0.836 56 L CB 1.505 43.565 42.059 0.001 0.000 1.255 56 L HN 0.255 nan 8.230 nan 0.000 0.404 57 P HA 0.324 nan 4.420 nan 0.000 0.271 57 P C -0.773 176.521 177.300 -0.010 0.000 1.216 57 P CA -0.186 62.901 63.100 -0.021 0.000 0.776 57 P CB 0.804 32.503 31.700 -0.002 0.000 0.881 58 K N 1.127 121.513 120.400 -0.023 0.000 2.522 58 K HA 0.630 4.952 4.320 0.003 0.000 0.275 58 K C -1.317 175.271 176.600 -0.021 0.000 1.006 58 K CA -0.905 55.371 56.287 -0.019 0.000 0.890 58 K CB 1.933 34.427 32.500 -0.009 0.000 1.475 58 K HN 0.059 nan 8.250 nan 0.000 0.441 59 V N 1.282 121.183 119.914 -0.022 0.000 2.540 59 V HA 0.376 4.498 4.120 0.003 0.000 0.302 59 V C -0.549 175.543 176.094 -0.004 0.000 1.035 59 V CA -0.851 61.439 62.300 -0.018 0.000 0.873 59 V CB 2.009 33.816 31.823 -0.025 0.000 0.992 59 V HN 0.624 nan 8.190 nan 0.000 0.428 60 K N 5.147 125.548 120.400 0.002 0.000 2.265 60 K HA 0.697 5.019 4.320 0.003 0.000 0.267 60 K C -1.305 175.303 176.600 0.013 0.000 0.994 60 K CA -0.424 55.873 56.287 0.017 0.000 0.860 60 K CB 1.128 33.633 32.500 0.009 0.000 1.099 60 K HN 0.624 nan 8.250 nan 0.000 0.448 61 I N 3.446 124.031 120.570 0.024 0.000 2.433 61 I HA 0.264 4.436 4.170 0.003 0.000 0.292 61 I C -0.696 175.437 176.117 0.028 0.000 1.001 61 I CA -0.826 60.485 61.300 0.018 0.000 1.119 61 I CB 1.867 39.875 38.000 0.013 0.000 1.289 61 I HN 0.560 nan 8.210 nan 0.000 0.438 62 D N 5.683 126.095 120.400 0.020 0.000 2.375 62 D HA 0.445 5.088 4.640 0.003 0.000 0.247 62 D C -1.095 175.215 176.300 0.018 0.000 1.061 62 D CA -0.163 53.851 54.000 0.023 0.000 0.834 62 D CB 3.189 43.998 40.800 0.014 0.000 1.247 62 D HN 0.106 nan 8.370 nan 0.000 0.489 63 V N 1.311 121.238 119.914 0.022 0.000 2.638 63 V HA 0.660 4.782 4.120 0.003 0.000 0.306 63 V C -1.010 175.093 176.094 0.016 0.000 1.052 63 V CA -0.560 61.749 62.300 0.016 0.000 0.885 63 V CB 1.782 33.613 31.823 0.014 0.000 0.999 63 V HN 0.665 nan 8.190 nan 0.000 0.424 64 A N 7.900 130.727 122.820 0.012 0.000 2.260 64 A HA 0.868 5.190 4.320 0.003 0.000 0.308 64 A C -0.429 177.160 177.584 0.009 0.000 1.254 64 A CA -0.419 51.624 52.037 0.011 0.000 0.874 64 A CB 0.289 19.294 19.000 0.008 0.000 1.153 64 A HN 1.229 nan 8.150 nan 0.000 0.527 65 I N -1.032 119.544 120.570 0.010 0.000 3.174 65 I HA 0.898 5.070 4.170 0.003 0.000 0.313 65 I C 0.070 176.191 176.117 0.007 0.000 1.155 65 I CA -1.378 59.927 61.300 0.008 0.000 0.977 65 I CB 2.053 40.057 38.000 0.008 0.000 1.248 65 I HN 0.577 nan 8.210 nan 0.000 0.453 66 A N 1.589 124.412 122.820 0.005 0.000 2.340 66 A HA 0.325 4.647 4.320 0.003 0.000 0.268 66 A C 0.475 178.062 177.584 0.004 0.000 1.100 66 A CA -0.321 51.719 52.037 0.004 0.000 0.803 66 A CB 0.233 19.235 19.000 0.003 0.000 1.043 66 A HN 0.858 nan 8.150 nan 0.000 0.488 67 D N 0.724 121.127 120.400 0.005 0.000 2.158 67 D HA -0.153 4.489 4.640 0.003 0.000 0.197 67 D C 0.778 177.080 176.300 0.003 0.000 0.995 67 D CA 1.700 55.703 54.000 0.004 0.000 0.846 67 D CB -0.044 40.759 40.800 0.004 0.000 0.941 67 D HN 0.606 nan 8.370 nan 0.000 0.456 68 D N 0.356 120.757 120.400 0.002 0.000 2.310 68 D HA -0.088 4.554 4.640 0.003 0.000 0.212 68 D C 1.608 177.908 176.300 -0.000 0.000 0.965 68 D CA 0.526 54.526 54.000 0.000 0.000 0.879 68 D CB -0.033 40.768 40.800 0.000 0.000 0.921 68 D HN 0.443 nan 8.370 nan 0.000 0.510 69 Q N -0.166 119.635 119.800 0.001 0.000 2.392 69 Q HA 0.124 4.466 4.340 0.003 0.000 0.203 69 Q C 2.145 178.144 176.000 -0.001 0.000 0.917 69 Q CA -0.272 55.532 55.803 -0.000 0.000 0.939 69 Q CB 0.700 29.439 28.738 0.001 0.000 1.063 69 Q HN 0.249 nan 8.270 nan 0.000 0.516 70 L N 1.309 122.532 121.223 0.000 0.000 1.990 70 L HA -0.264 4.078 4.340 0.003 0.000 0.213 70 L C 1.346 178.213 176.870 -0.005 0.000 1.072 70 L CA 1.874 56.714 54.840 -0.001 0.000 0.755 70 L CB -0.285 41.775 42.059 0.001 0.000 0.889 70 L HN 0.303 nan 8.230 nan 0.000 0.432 71 D N -0.623 119.773 120.400 -0.007 0.000 2.117 71 D HA -0.237 4.405 4.640 0.003 0.000 0.197 71 D C 1.991 178.284 176.300 -0.012 0.000 0.987 71 D CA 1.247 55.241 54.000 -0.011 0.000 0.829 71 D CB -0.052 40.742 40.800 -0.010 0.000 0.961 71 D HN 0.445 nan 8.370 nan 0.000 0.460 72 E N 0.503 120.697 120.200 -0.009 0.000 2.077 72 E HA -0.132 4.220 4.350 0.003 0.000 0.193 72 E C 2.078 178.672 176.600 -0.010 0.000 0.989 72 E CA 0.702 57.097 56.400 -0.010 0.000 0.800 72 E CB 0.205 29.901 29.700 -0.007 0.000 0.746 72 E HN -0.006 nan 8.360 nan 0.000 0.452 73 V N 1.316 121.226 119.914 -0.007 0.000 2.295 73 V HA -0.270 3.852 4.120 0.003 0.000 0.246 73 V C 2.391 178.478 176.094 -0.011 0.000 1.049 73 V CA 1.705 64.001 62.300 -0.006 0.000 1.024 73 V CB -0.406 31.416 31.823 -0.002 0.000 0.648 73 V HN 0.348 nan 8.190 nan 0.000 0.447 74 I N 0.446 121.008 120.570 -0.015 0.000 2.208 74 I HA -0.290 3.882 4.170 0.003 0.000 0.245 74 I C 2.321 178.423 176.117 -0.026 0.000 1.097 74 I CA 2.242 63.528 61.300 -0.023 0.000 1.363 74 I CB -0.438 37.547 38.000 -0.026 0.000 1.051 74 I HN 0.426 nan 8.210 nan 0.000 0.413 75 D N 1.063 121.449 120.400 -0.024 0.000 2.084 75 D HA -0.173 4.469 4.640 0.003 0.000 0.196 75 D C 2.136 178.421 176.300 -0.025 0.000 0.985 75 D CA 1.338 55.321 54.000 -0.028 0.000 0.826 75 D CB 0.170 40.954 40.800 -0.026 0.000 0.978 75 D HN 0.097 nan 8.370 nan 0.000 0.456 76 I N 0.425 120.984 120.570 -0.017 0.000 2.252 76 I HA -0.141 4.031 4.170 0.003 0.000 0.245 76 I C 2.486 178.598 176.117 -0.009 0.000 1.102 76 I CA 0.597 61.890 61.300 -0.012 0.000 1.385 76 I CB -1.203 36.793 38.000 -0.008 0.000 1.064 76 I HN 0.075 nan 8.210 nan 0.000 0.414 77 V N 0.914 120.822 119.914 -0.009 0.000 2.307 77 V HA -0.231 3.891 4.120 0.003 0.000 0.245 77 V C 2.663 178.755 176.094 -0.004 0.000 1.045 77 V CA 1.911 64.207 62.300 -0.007 0.000 1.024 77 V CB -0.661 31.156 31.823 -0.010 0.000 0.651 77 V HN 0.371 nan 8.190 nan 0.000 0.449 78 S N -0.238 115.455 115.700 -0.011 0.000 2.353 78 S HA -0.290 4.182 4.470 0.003 0.000 0.222 78 S C 2.026 176.638 174.600 0.021 0.000 1.035 78 S CA 1.929 60.127 58.200 -0.002 0.000 1.025 78 S CB -0.358 62.825 63.200 -0.028 0.000 0.902 78 S HN 0.487 nan 8.310 nan 0.000 0.440 79 K N 1.430 121.823 120.400 -0.011 0.000 2.063 79 K HA 0.026 4.349 4.320 0.003 0.000 0.208 79 K C 2.183 178.813 176.600 0.050 0.000 1.048 79 K CA 1.252 57.531 56.287 -0.013 0.000 0.928 79 K CB -0.429 32.050 32.500 -0.035 0.000 0.713 79 K HN 0.358 nan 8.250 nan 0.000 0.442 80 A N 0.256 123.096 122.820 0.035 0.000 1.930 80 A HA 0.055 4.377 4.320 0.003 0.000 0.215 80 A C 2.182 179.788 177.584 0.036 0.000 1.176 80 A CA 1.530 53.588 52.037 0.035 0.000 0.632 80 A CB -0.493 18.515 19.000 0.014 0.000 0.819 80 A HN 0.296 nan 8.150 nan 0.000 0.445 81 A N -1.848 120.990 122.820 0.031 0.000 2.123 81 A HA 0.223 4.545 4.320 0.003 0.000 0.214 81 A C 0.908 178.504 177.584 0.020 0.000 1.152 81 A CA -0.030 52.002 52.037 -0.009 0.000 0.728 81 A CB -0.514 18.472 19.000 -0.023 0.000 0.814 81 A HN 0.542 nan 8.150 nan 0.000 0.464 82 Y N 1.390 121.664 120.300 -0.044 0.000 2.597 82 Y HA 0.188 4.739 4.550 0.003 0.000 0.336 82 Y C 1.581 177.477 175.900 -0.007 0.000 1.216 82 Y CA 1.239 59.323 58.100 -0.027 0.000 1.463 82 Y CB 0.868 39.318 38.460 -0.016 0.000 1.303 82 Y HN 0.201 nan 8.280 nan 0.000 0.576 83 T N -0.157 113.953 114.554 -0.740 0.000 3.154 83 T HA 0.320 4.672 4.350 0.003 0.000 0.258 83 T C 1.210 175.414 174.700 -0.825 0.000 0.899 83 T CA 0.452 62.241 62.100 -0.518 0.000 0.908 83 T CB -0.127 68.638 68.868 -0.172 0.000 1.260 83 T HN 1.403 nan 8.240 nan 0.000 0.521 84 G N 1.993 110.112 108.800 -1.135 0.000 2.213 84 G HA2 -0.186 3.776 3.960 0.003 0.000 0.236 84 G HA3 -0.186 3.776 3.960 0.003 0.000 0.236 84 G C -0.076 174.684 174.900 -0.234 0.000 0.991 84 G CA 0.113 44.824 45.100 -0.648 0.000 0.629 84 G HN 0.756 nan 8.290 nan 0.000 0.517 85 K N 1.100 121.383 120.400 -0.194 0.000 2.118 85 K HA 0.629 4.951 4.320 0.003 0.000 0.267 85 K C 1.258 177.824 176.600 -0.057 0.000 0.991 85 K CA -0.472 55.768 56.287 -0.079 0.000 0.916 85 K CB 1.680 34.159 32.500 -0.036 0.000 1.041 85 K HN 0.572 nan 8.250 nan 0.000 0.455 86 I N -1.743 118.814 120.570 -0.021 0.000 2.948 86 I HA 0.095 4.268 4.170 0.003 0.000 0.290 86 I C 0.939 177.055 176.117 -0.002 0.000 1.226 86 I CA 0.548 61.844 61.300 -0.007 0.000 1.413 86 I CB -0.020 37.984 38.000 0.008 0.000 1.352 86 I HN 0.887 nan 8.210 nan 0.000 0.597 87 G N 2.953 111.755 108.800 0.002 0.000 2.157 87 G HA2 -0.244 3.718 3.960 0.003 0.000 0.239 87 G HA3 -0.244 3.718 3.960 0.003 0.000 0.239 87 G C 0.415 175.303 174.900 -0.020 0.000 0.982 87 G CA 0.327 45.430 45.100 0.006 0.000 0.650 87 G HN 0.799 nan 8.290 nan 0.000 0.527 88 D N 0.640 121.018 120.400 -0.038 0.000 2.221 88 D HA 0.331 4.973 4.640 0.003 0.000 0.204 88 D C 1.839 178.108 176.300 -0.051 0.000 0.982 88 D CA 2.735 56.696 54.000 -0.065 0.000 0.857 88 D CB -0.142 40.621 40.800 -0.062 0.000 0.934 88 D HN 1.775 nan 8.370 nan 0.000 0.475 89 G N -0.910 107.875 108.800 -0.025 0.000 2.422 89 G HA2 -0.076 3.886 3.960 0.003 0.000 0.607 89 G HA3 -0.076 3.886 3.960 0.003 0.000 0.607 89 G C -1.050 173.821 174.900 -0.049 0.000 1.270 89 G CA -0.666 44.425 45.100 -0.015 0.000 0.992 89 G HN 0.170 nan 8.290 nan 0.000 0.499 90 K N -1.079 119.272 120.400 -0.081 0.000 2.512 90 K HA 0.696 5.018 4.320 0.003 0.000 0.263 90 K C -0.871 175.502 176.600 -0.379 0.000 0.966 90 K CA -0.868 55.241 56.287 -0.297 0.000 0.851 90 K CB 2.495 34.673 32.500 -0.535 0.000 1.395 90 K HN 0.483 nan 8.250 nan 0.000 0.440 91 I N 2.112 122.394 120.570 -0.481 0.000 2.404 91 I HA 0.409 4.581 4.170 0.003 0.000 0.293 91 I C -1.084 174.731 176.117 -0.503 0.000 0.992 91 I CA -0.697 60.418 61.300 -0.308 0.000 1.149 91 I CB 0.806 38.718 38.000 -0.146 0.000 1.315 91 I HN 0.348 nan 8.210 nan 0.000 0.446 92 F N 5.111 125.063 119.950 0.004 0.000 2.520 92 F HA 0.624 5.151 4.527 0.001 0.000 0.322 92 F C -0.200 175.602 175.800 0.003 0.000 1.103 92 F CA -0.959 57.044 58.000 0.005 0.000 0.926 92 F CB 1.910 40.914 39.000 0.006 0.000 1.154 92 F HN -0.031 nan 8.300 nan 0.000 0.453 93 V N 2.407 122.419 119.914 0.164 0.000 2.540 93 V HA 0.899 5.021 4.120 0.003 0.000 0.302 93 V C -0.449 175.696 176.094 0.084 0.000 1.035 93 V CA -0.704 61.653 62.300 0.095 0.000 0.873 93 V CB 1.401 33.254 31.823 0.049 0.000 0.992 93 V HN 0.954 nan 8.190 nan 0.000 0.428 94 A N 3.009 125.866 122.820 0.063 0.000 2.515 94 A HA 0.857 5.179 4.320 0.003 0.000 0.296 94 A C -0.825 176.777 177.584 0.030 0.000 1.094 94 A CA -0.699 51.365 52.037 0.044 0.000 0.718 94 A CB 1.722 20.745 19.000 0.039 0.000 1.307 94 A HN 0.760 nan 8.150 nan 0.000 0.408 95 E N 0.406 120.620 120.200 0.023 0.000 2.360 95 E HA 0.389 4.741 4.350 0.003 0.000 0.269 95 E C -1.157 175.451 176.600 0.014 0.000 1.022 95 E CA 0.134 56.544 56.400 0.017 0.000 0.887 95 E CB 0.637 30.345 29.700 0.013 0.000 0.990 95 E HN 0.510 nan 8.360 nan 0.000 0.426 96 L N 5.507 126.737 121.223 0.012 0.000 2.298 96 L HA 0.227 4.569 4.340 0.003 0.000 0.284 96 L C 0.605 177.479 176.870 0.007 0.000 1.013 96 L CA -0.231 54.615 54.840 0.010 0.000 0.824 96 L CB 1.044 43.109 42.059 0.010 0.000 1.221 96 L HN 0.762 nan 8.230 nan 0.000 0.418 97 Q N 3.375 123.179 119.800 0.006 0.000 2.163 97 Q HA 0.075 4.418 4.340 0.003 0.000 0.198 97 Q C 0.357 176.359 176.000 0.004 0.000 0.954 97 Q CA 0.805 56.611 55.803 0.005 0.000 0.851 97 Q CB 0.622 29.362 28.738 0.004 0.000 0.928 97 Q HN 0.518 nan 8.270 nan 0.000 0.459 98 R N -0.466 120.036 120.500 0.004 0.000 2.663 98 R HA 0.498 4.840 4.340 0.003 0.000 0.267 98 R C -2.088 174.213 176.300 0.003 0.000 1.038 98 R CA -0.396 55.706 56.100 0.003 0.000 0.886 98 R CB 2.037 32.338 30.300 0.002 0.000 1.249 98 R HN -0.096 nan 8.270 nan 0.000 0.463 99 V N 3.777 123.692 119.914 0.003 0.000 2.841 99 V HA 0.600 4.722 4.120 0.003 0.000 0.310 99 V C -1.017 175.078 176.094 0.002 0.000 1.090 99 V CA -0.751 61.551 62.300 0.002 0.000 0.930 99 V CB 2.109 33.933 31.823 0.003 0.000 1.014 99 V HN 0.594 nan 8.190 nan 0.000 0.425 100 I N 3.099 123.669 120.570 0.001 0.000 2.499 100 I HA 0.496 4.668 4.170 0.003 0.000 0.288 100 I C -0.039 176.079 176.117 0.001 0.000 1.048 100 I CA -0.359 60.942 61.300 0.001 0.000 1.062 100 I CB 1.955 39.956 38.000 0.001 0.000 1.238 100 I HN 0.538 nan 8.210 nan 0.000 0.426 101 R N 5.884 126.385 120.500 0.001 0.000 2.248 101 R HA 0.386 4.728 4.340 0.003 0.000 0.337 101 R C 0.821 177.121 176.300 0.000 0.000 1.085 101 R CA -0.106 55.995 56.100 0.001 0.000 0.934 101 R CB 0.366 30.666 30.300 0.001 0.000 1.034 101 R HN 0.731 nan 8.270 nan 0.000 0.465 102 I N 3.278 123.848 120.570 0.000 0.000 2.145 102 I HA -0.373 3.799 4.170 0.003 0.000 0.244 102 I C 2.539 178.656 176.117 0.000 0.000 1.075 102 I CA 1.468 62.768 61.300 -0.000 0.000 1.332 102 I CB -0.232 37.768 38.000 -0.000 0.000 1.033 102 I HN 0.681 nan 8.210 nan 0.000 0.410 103 R N 0.251 120.751 120.500 0.000 0.000 2.096 103 R HA -0.168 4.174 4.340 0.003 0.000 0.235 103 R C 2.189 178.489 176.300 0.000 0.000 1.127 103 R CA 2.166 58.266 56.100 0.000 0.000 0.968 103 R CB -0.177 30.123 30.300 0.000 0.000 0.861 103 R HN 0.554 nan 8.270 nan 0.000 0.440 104 T N -5.600 108.954 114.554 0.000 0.000 2.971 104 T HA 0.221 4.573 4.350 0.003 0.000 0.252 104 T C 1.215 175.915 174.700 0.000 0.000 1.022 104 T CA 0.602 62.702 62.100 0.000 0.000 0.980 104 T CB 1.062 69.930 68.868 0.000 0.000 1.044 104 T HN 0.328 nan 8.240 nan 0.000 0.501 105 G N 1.565 110.366 108.800 0.000 0.000 2.176 105 G HA2 -0.236 3.726 3.960 0.003 0.000 0.253 105 G HA3 -0.236 3.726 3.960 0.003 0.000 0.253 105 G C -0.198 174.702 174.900 0.001 0.000 0.979 105 G CA 0.073 45.173 45.100 0.000 0.000 0.641 105 G HN 0.673 nan 8.290 nan 0.000 0.530 106 E N 0.450 120.651 120.200 0.001 0.000 2.415 106 E HA 0.473 4.825 4.350 0.003 0.000 0.262 106 E C 0.609 177.210 176.600 0.001 0.000 1.038 106 E CA 0.519 56.920 56.400 0.001 0.000 0.921 106 E CB 0.788 30.489 29.700 0.001 0.000 0.950 106 E HN 0.766 nan 8.360 nan 0.000 0.438 107 A N 3.168 125.989 122.820 0.001 0.000 2.356 107 A HA 0.442 4.764 4.320 0.003 0.000 0.323 107 A C -0.136 177.449 177.584 0.002 0.000 1.119 107 A CA -0.667 51.371 52.037 0.001 0.000 0.790 107 A CB 0.927 19.928 19.000 0.001 0.000 1.273 107 A HN 0.722 nan 8.150 nan 0.000 0.452 108 D N 0.419 120.820 120.400 0.002 0.000 3.899 108 D HA -0.272 4.370 4.640 0.003 0.000 0.146 108 D C 1.071 177.373 176.300 0.003 0.000 0.820 108 D CA 2.133 56.134 54.000 0.003 0.000 1.056 108 D CB -0.841 39.960 40.800 0.003 0.000 0.474 108 D HN 0.799 nan 8.370 nan 0.000 0.457 109 E N 0.664 120.866 120.200 0.002 0.000 2.209 109 E HA -0.086 4.266 4.350 0.003 0.000 0.196 109 E C 1.900 178.501 176.600 0.002 0.000 0.993 109 E CA 1.210 57.611 56.400 0.002 0.000 0.819 109 E CB -0.182 29.519 29.700 0.002 0.000 0.745 109 E HN 0.426 nan 8.360 nan 0.000 0.477 110 A N 0.392 123.213 122.820 0.002 0.000 2.167 110 A HA 0.147 4.469 4.320 0.003 0.000 0.214 110 A C 2.013 179.598 177.584 0.002 0.000 1.151 110 A CA 1.027 53.065 52.037 0.002 0.000 0.735 110 A CB 0.078 19.079 19.000 0.001 0.000 0.802 110 A HN 0.238 nan 8.150 nan 0.000 0.467 111 A N -0.848 121.973 122.820 0.002 0.000 2.303 111 A HA 0.526 4.848 4.320 0.003 0.000 0.217 111 A C 0.916 178.501 177.584 0.002 0.000 1.205 111 A CA -0.269 51.770 52.037 0.002 0.000 0.875 111 A CB -0.140 18.861 19.000 0.002 0.000 0.910 111 A HN 0.399 nan 8.150 nan 0.000 0.501 112 L N 0.000 121.225 121.223 0.002 0.000 2.949 112 L HA 0.000 4.342 4.340 0.003 0.000 0.249 112 L CA 0.000 54.842 54.840 0.003 0.000 0.813 112 L CB 0.000 42.061 42.059 0.003 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502