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 1nz0_1_D DATA FIRST_RESID 7 DATA SEQUENCE RRERLRLRRD FLLIFKEGKS LQNEYFVVLF RKNGXDYSRL GIVVKRKFGK DATA SEQUENCE ATRRNKLKRW VREIFRRNKG VIPKGFDIVV IPRKKLSEEF ERVDFWTVRE DATA SEQUENCE KLLNLLKRIE G 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.307 176.300 0.011 0.000 0.893 7 R CA 0.000 56.101 56.100 0.002 0.000 0.921 7 R CB 0.000 30.302 30.300 0.004 0.000 0.687 8 R N 0.174 120.677 120.500 0.005 0.000 2.615 8 R HA 0.772 5.112 4.340 0.000 0.000 0.270 8 R C 0.490 176.829 176.300 0.064 0.000 1.081 8 R CA 0.534 56.657 56.100 0.038 0.000 1.154 8 R CB 0.116 30.431 30.300 0.026 0.000 1.063 8 R HN 2.304 nan 8.270 nan 0.000 0.519 9 E N 0.065 120.321 120.200 0.095 0.000 2.480 9 E HA 0.370 4.720 4.350 0.000 0.000 0.258 9 E C 0.856 177.515 176.600 0.097 0.000 0.984 9 E CA 0.296 56.745 56.400 0.083 0.000 0.930 9 E CB -0.325 29.422 29.700 0.078 0.000 0.936 9 E HN 1.148 nan 8.360 nan 0.000 0.466 10 R N 1.887 122.426 120.500 0.065 0.000 2.641 10 R HA 0.543 4.883 4.340 0.000 0.000 0.269 10 R C 0.315 176.645 176.300 0.050 0.000 1.074 10 R CA -0.167 55.965 56.100 0.054 0.000 1.133 10 R CB 0.274 30.591 30.300 0.029 0.000 1.029 10 R HN 0.936 nan 8.270 nan 0.000 0.488 11 L N 2.001 123.248 121.223 0.039 0.000 2.407 11 L HA 0.262 4.602 4.340 0.000 0.000 0.282 11 L C 0.316 177.196 176.870 0.016 0.000 1.110 11 L CA 0.315 55.172 54.840 0.029 0.000 0.863 11 L CB 0.579 42.647 42.059 0.014 0.000 1.207 11 L HN 0.692 nan 8.230 nan 0.000 0.454 12 R N 5.378 125.894 120.500 0.027 0.000 2.280 12 R HA 0.243 4.583 4.340 0.000 0.000 0.326 12 R C 0.885 177.206 176.300 0.035 0.000 1.080 12 R CA -0.289 55.824 56.100 0.022 0.000 1.002 12 R CB 0.544 30.859 30.300 0.024 0.000 1.136 12 R HN 0.762 nan 8.270 nan 0.000 0.509 13 L N 1.486 122.724 121.223 0.025 0.000 2.275 13 L HA -0.193 4.147 4.340 0.000 0.000 0.215 13 L C 2.799 179.721 176.870 0.086 0.000 1.119 13 L CA 0.784 55.657 54.840 0.056 0.000 0.790 13 L CB -0.385 41.655 42.059 -0.032 0.000 0.919 13 L HN 0.451 nan 8.230 nan 0.000 0.443 14 R N 0.238 120.766 120.500 0.047 0.000 2.105 14 R HA -0.189 4.151 4.340 0.000 0.000 0.239 14 R C 2.083 178.419 176.300 0.061 0.000 1.135 14 R CA 1.557 57.687 56.100 0.050 0.000 0.967 14 R CB -1.251 29.063 30.300 0.023 0.000 0.861 14 R HN 0.530 nan 8.270 nan 0.000 0.442 15 R N 0.134 120.666 120.500 0.054 0.000 2.075 15 R HA 0.043 4.383 4.340 0.000 0.000 0.220 15 R C 1.165 177.506 176.300 0.067 0.000 1.118 15 R CA 1.566 57.696 56.100 0.049 0.000 0.986 15 R CB -0.049 30.272 30.300 0.035 0.000 0.884 15 R HN 0.395 nan 8.270 nan 0.000 0.439 16 D N -0.159 120.294 120.400 0.089 0.000 2.346 16 D HA -0.039 4.601 4.640 0.000 0.000 0.206 16 D C 1.189 177.587 176.300 0.163 0.000 1.001 16 D CA 0.265 54.324 54.000 0.099 0.000 0.871 16 D CB -0.009 40.842 40.800 0.085 0.000 0.943 16 D HN 0.128 nan 8.370 nan 0.000 0.518 17 F N 1.530 121.495 119.950 0.025 0.000 2.075 17 F HA -0.132 4.395 4.527 0.000 0.000 0.297 17 F C 1.912 177.755 175.800 0.071 0.000 1.113 17 F CA 0.815 58.841 58.000 0.042 0.000 1.218 17 F CB -0.619 38.389 39.000 0.013 0.000 0.984 17 F HN -0.049 nan 8.300 nan 0.000 0.472 18 L N 0.544 121.705 121.223 -0.103 0.000 2.043 18 L HA -0.215 4.125 4.340 0.000 0.000 0.212 18 L C 2.185 179.024 176.870 -0.053 0.000 1.075 18 L CA 1.896 56.621 54.840 -0.192 0.000 0.752 18 L CB -1.090 40.904 42.059 -0.110 0.000 0.891 18 L HN 0.279 nan 8.230 nan 0.000 0.432 19 L N -1.117 120.105 121.223 -0.002 0.000 2.017 19 L HA -0.236 4.104 4.340 0.000 0.000 0.208 19 L C 2.523 179.404 176.870 0.019 0.000 1.073 19 L CA 1.668 56.516 54.840 0.014 0.000 0.745 19 L CB -0.613 41.459 42.059 0.023 0.000 0.894 19 L HN 0.245 nan 8.230 nan 0.000 0.432 20 I N -1.022 119.574 120.570 0.043 0.000 2.315 20 I HA -0.296 3.874 4.170 0.000 0.000 0.248 20 I C 2.481 178.600 176.117 0.003 0.000 1.117 20 I CA 1.234 62.560 61.300 0.043 0.000 1.404 20 I CB -0.299 37.771 38.000 0.116 0.000 1.071 20 I HN 0.123 nan 8.210 nan 0.000 0.419 21 F N 2.043 121.873 119.950 -0.200 0.000 2.171 21 F HA -0.217 4.310 4.527 0.000 0.000 0.300 21 F C 2.341 178.041 175.800 -0.167 0.000 1.090 21 F CA 1.752 59.607 58.000 -0.242 0.000 1.293 21 F CB -0.112 38.596 39.000 -0.486 0.000 1.013 21 F HN -0.139 nan 8.300 nan 0.000 0.486 22 K N -0.375 120.044 120.400 0.032 0.000 2.137 22 K HA -0.041 4.279 4.320 0.000 0.000 0.202 22 K C 1.628 178.179 176.600 -0.082 0.000 1.052 22 K CA 1.517 57.794 56.287 -0.018 0.000 0.961 22 K CB -0.047 32.474 32.500 0.035 0.000 0.741 22 K HN 0.354 nan 8.250 nan 0.000 0.452 23 E N -0.095 120.062 120.200 -0.072 0.000 2.447 23 E HA 0.077 4.427 4.350 0.000 0.000 0.204 23 E C 0.806 177.343 176.600 -0.105 0.000 0.977 23 E CA -0.254 56.103 56.400 -0.071 0.000 0.950 23 E CB 0.924 30.602 29.700 -0.036 0.000 0.975 23 E HN 0.186 nan 8.360 nan 0.000 0.496 24 G N 1.128 109.843 108.800 -0.142 0.000 2.543 24 G HA2 0.317 4.277 3.960 0.000 0.000 0.290 24 G HA3 0.317 4.277 3.960 0.000 0.000 0.290 24 G C -0.200 174.494 174.900 -0.344 0.000 1.310 24 G CA -0.455 44.513 45.100 -0.220 0.000 1.025 24 G HN -0.113 nan 8.290 nan 0.000 0.502 25 K N -1.176 118.845 120.400 -0.632 0.000 2.288 25 K HA 0.667 4.987 4.320 0.000 0.000 0.234 25 K C -0.531 175.630 176.600 -0.731 0.000 1.037 25 K CA -0.519 55.344 56.287 -0.707 0.000 0.914 25 K CB 1.754 33.723 32.500 -0.885 0.000 1.197 25 K HN 0.437 nan 8.250 nan 0.000 0.471 26 S N 0.146 115.629 115.700 -0.363 0.000 2.556 26 S HA 0.664 5.134 4.470 0.000 0.000 0.271 26 S C -1.771 172.921 174.600 0.153 0.000 1.135 26 S CA -0.781 57.382 58.200 -0.062 0.000 0.858 26 S CB 0.722 63.877 63.200 -0.074 0.000 1.114 26 S HN 0.450 nan 8.310 nan 0.000 0.468 27 L N 3.169 124.534 121.223 0.237 0.000 2.409 27 L HA 0.701 5.041 4.340 0.000 0.000 0.262 27 L C -0.894 176.057 176.870 0.136 0.000 0.992 27 L CA -0.614 54.331 54.840 0.174 0.000 0.817 27 L CB 2.233 44.391 42.059 0.164 0.000 1.350 27 L HN 0.852 nan 8.230 nan 0.000 0.411 28 Q N 1.123 120.985 119.800 0.105 0.000 2.522 28 Q HA 0.607 4.947 4.340 0.000 0.000 0.285 28 Q C -1.954 174.100 176.000 0.090 0.000 0.982 28 Q CA -0.988 54.885 55.803 0.117 0.000 0.805 28 Q CB 2.682 31.482 28.738 0.104 0.000 1.457 28 Q HN 0.662 nan 8.270 nan 0.000 0.394 29 N N -1.013 117.750 118.700 0.106 0.000 3.343 29 N HA 0.148 4.888 4.740 0.000 0.000 0.330 29 N C 0.122 175.643 175.510 0.019 0.000 1.560 29 N CA -0.189 52.892 53.050 0.050 0.000 0.752 29 N CB 0.219 38.735 38.487 0.048 0.000 1.863 29 N HN 0.805 nan 8.380 nan 0.000 0.636 30 E N -1.613 118.530 120.200 -0.094 0.000 2.265 30 E HA -0.188 4.162 4.350 0.000 0.000 0.196 30 E C 0.244 176.816 176.600 -0.048 0.000 0.996 30 E CA 1.464 57.772 56.400 -0.153 0.000 0.832 30 E CB -0.404 29.099 29.700 -0.328 0.000 0.756 30 E HN 0.554 nan 8.360 nan 0.000 0.491 31 Y N -1.007 119.286 120.300 -0.011 0.000 2.483 31 Y HA 0.366 4.917 4.550 0.000 0.000 0.258 31 Y C -0.016 175.619 175.900 -0.443 0.000 1.083 31 Y CA -0.806 57.168 58.100 -0.210 0.000 1.283 31 Y CB 0.635 38.928 38.460 -0.278 0.000 1.178 31 Y HN -0.086 nan 8.280 nan 0.000 0.515 32 F N -1.298 118.784 119.950 0.219 0.000 2.588 32 F HA 0.601 5.129 4.527 0.000 0.000 0.310 32 F C -0.499 175.368 175.800 0.112 0.000 1.082 32 F CA -1.735 56.354 58.000 0.148 0.000 0.929 32 F CB 1.591 40.665 39.000 0.124 0.000 1.254 32 F HN -0.564 nan 8.300 nan 0.000 0.455 33 V N 3.124 123.230 119.914 0.320 0.000 2.483 33 V HA 0.608 4.729 4.120 0.000 0.000 0.295 33 V C -0.729 175.503 176.094 0.229 0.000 1.035 33 V CA -0.793 61.646 62.300 0.231 0.000 0.896 33 V CB 1.867 33.804 31.823 0.189 0.000 0.986 33 V HN 0.505 nan 8.190 nan 0.000 0.447 34 V N 6.346 126.379 119.914 0.198 0.000 2.407 34 V HA 0.478 4.598 4.120 0.000 0.000 0.291 34 V C -0.291 175.964 176.094 0.267 0.000 1.018 34 V CA -0.412 62.005 62.300 0.196 0.000 0.842 34 V CB 1.511 33.414 31.823 0.133 0.000 0.996 34 V HN 0.615 nan 8.190 nan 0.000 0.426 35 L N 6.154 127.522 121.223 0.242 0.000 2.322 35 L HA 0.791 5.131 4.340 0.000 0.000 0.279 35 L C -0.615 176.419 176.870 0.273 0.000 1.036 35 L CA -0.506 54.435 54.840 0.167 0.000 0.807 35 L CB 1.518 43.664 42.059 0.144 0.000 1.226 35 L HN 0.727 nan 8.230 nan 0.000 0.433 36 F N 0.537 120.518 119.950 0.052 0.000 2.654 36 F HA 0.817 5.345 4.527 0.000 0.000 0.308 36 F C -0.754 175.127 175.800 0.135 0.000 1.108 36 F CA -1.158 56.897 58.000 0.091 0.000 0.957 36 F CB 1.626 40.643 39.000 0.029 0.000 1.309 36 F HN 0.507 nan 8.300 nan 0.000 0.446 37 R N 1.193 121.888 120.500 0.325 0.000 2.707 37 R HA 0.565 4.905 4.340 0.000 0.000 0.272 37 R C -1.745 174.725 176.300 0.283 0.000 1.011 37 R CA -1.180 55.063 56.100 0.239 0.000 0.893 37 R CB 1.986 32.338 30.300 0.087 0.000 1.233 37 R HN 0.749 nan 8.270 nan 0.000 0.464 38 K N 1.149 121.632 120.400 0.138 0.000 2.414 38 K HA 0.009 4.329 4.320 0.000 0.000 0.272 38 K C 0.207 176.738 176.600 -0.116 0.000 0.993 38 K CA 0.241 56.440 56.287 -0.145 0.000 0.964 38 K CB 0.442 32.844 32.500 -0.164 0.000 0.925 38 K HN 0.776 nan 8.250 nan 0.000 0.487 39 N N 1.152 119.735 118.700 -0.195 0.000 2.159 39 N HA 0.083 4.823 4.740 0.000 0.000 0.217 39 N C 0.396 175.809 175.510 -0.162 0.000 1.223 39 N CA 0.219 53.188 53.050 -0.136 0.000 0.896 39 N CB 0.607 39.021 38.487 -0.121 0.000 1.064 39 N HN 0.700 nan 8.380 nan 0.000 0.518 43 Y N -0.393 119.919 120.300 0.021 0.000 2.630 43 Y HA 0.822 5.372 4.550 0.000 0.000 0.337 43 Y C 0.050 176.005 175.900 0.093 0.000 1.051 43 Y CA -0.985 57.147 58.100 0.053 0.000 1.121 43 Y CB 1.018 39.511 38.460 0.055 0.000 1.299 43 Y HN -0.358 nan 8.280 nan 0.000 0.498 44 S N 0.854 116.760 115.700 0.344 0.000 2.681 44 S HA 0.673 5.143 4.470 0.000 0.000 0.299 44 S C -0.748 174.152 174.600 0.500 0.000 1.113 44 S CA -1.062 57.354 58.200 0.360 0.000 1.013 44 S CB 1.062 64.522 63.200 0.434 0.000 1.076 44 S HN 0.608 nan 8.310 nan 0.000 0.534 45 R N 0.580 121.274 120.500 0.322 0.000 2.686 45 R HA 0.591 4.931 4.340 0.000 0.000 0.286 45 R C -1.526 174.711 176.300 -0.104 0.000 0.969 45 R CA -0.834 55.373 56.100 0.178 0.000 0.898 45 R CB 1.638 32.024 30.300 0.144 0.000 1.183 45 R HN 0.412 nan 8.270 nan 0.000 0.456 46 L N 0.509 121.485 121.223 -0.412 0.000 2.334 46 L HA 0.783 5.123 4.340 0.000 0.000 0.276 46 L C -0.571 176.136 176.870 -0.273 0.000 1.014 46 L CA -0.024 54.472 54.840 -0.573 0.000 0.815 46 L CB 2.162 43.459 42.059 -1.269 0.000 1.268 46 L HN 0.733 nan 8.230 nan 0.000 0.428 47 G N 4.850 113.535 108.800 -0.192 0.000 2.620 47 G HA2 0.669 4.629 3.960 0.000 0.000 0.301 47 G HA3 0.669 4.629 3.960 0.000 0.000 0.301 47 G C -1.539 173.279 174.900 -0.137 0.000 1.347 47 G CA -0.559 44.464 45.100 -0.129 0.000 0.971 47 G HN 0.618 nan 8.290 nan 0.000 0.488 48 I N 1.139 121.625 120.570 -0.141 0.000 2.389 48 I HA 0.384 4.554 4.170 0.000 0.000 0.288 48 I C -0.596 175.409 176.117 -0.187 0.000 0.999 48 I CA -1.074 60.141 61.300 -0.141 0.000 1.129 48 I CB 2.312 40.240 38.000 -0.119 0.000 1.288 48 I HN 0.057 nan 8.210 nan 0.000 0.444 49 V N 7.183 126.966 119.914 -0.218 0.000 2.326 49 V HA 0.322 4.442 4.120 0.000 0.000 0.281 49 V C -0.078 175.890 176.094 -0.210 0.000 1.015 49 V CA -0.622 61.500 62.300 -0.297 0.000 0.823 49 V CB 1.702 33.193 31.823 -0.553 0.000 1.009 49 V HN 0.436 nan 8.190 nan 0.000 0.436 50 V N 5.453 125.244 119.914 -0.205 0.000 2.370 50 V HA 0.379 4.499 4.120 0.000 0.000 0.279 50 V C 0.409 176.428 176.094 -0.125 0.000 1.029 50 V CA -1.046 61.122 62.300 -0.219 0.000 0.870 50 V CB 1.426 33.069 31.823 -0.301 0.000 0.984 50 V HN 0.768 nan 8.190 nan 0.000 0.451 51 K N 3.136 123.500 120.400 -0.060 0.000 2.355 51 K HA 0.220 4.540 4.320 0.000 0.000 0.270 51 K C 1.225 177.837 176.600 0.019 0.000 1.003 51 K CA -0.333 55.952 56.287 -0.004 0.000 0.957 51 K CB 1.115 33.637 32.500 0.037 0.000 0.939 51 K HN 0.520 nan 8.250 nan 0.000 0.482 52 R N 2.468 122.971 120.500 0.006 0.000 2.105 52 R HA -0.188 4.152 4.340 0.000 0.000 0.239 52 R C 1.803 178.119 176.300 0.028 0.000 1.135 52 R CA 1.837 57.942 56.100 0.008 0.000 0.967 52 R CB 0.035 30.332 30.300 -0.005 0.000 0.861 52 R HN 0.539 nan 8.270 nan 0.000 0.442 53 K N -0.103 120.315 120.400 0.031 0.000 2.555 53 K HA -0.145 4.175 4.320 0.000 0.000 0.193 53 K C 1.504 178.114 176.600 0.018 0.000 1.032 53 K CA 0.619 56.915 56.287 0.014 0.000 1.004 53 K CB -0.208 32.295 32.500 0.005 0.000 0.804 53 K HN 0.204 nan 8.250 nan 0.000 0.496 54 F N 1.089 120.982 119.950 -0.094 0.000 2.126 54 F HA -0.037 4.490 4.527 0.000 0.000 0.299 54 F C 0.974 176.680 175.800 -0.157 0.000 1.096 54 F CA 1.747 59.665 58.000 -0.137 0.000 1.255 54 F CB 0.139 39.034 39.000 -0.175 0.000 0.997 54 F HN 0.170 nan 8.300 nan 0.000 0.479 55 G N -0.672 108.107 108.800 -0.035 0.000 2.342 55 G HA2 0.207 4.167 3.960 0.000 0.000 0.297 55 G HA3 0.207 4.167 3.960 0.000 0.000 0.297 55 G C -1.410 173.472 174.900 -0.030 0.000 1.313 55 G CA -1.060 43.974 45.100 -0.110 0.000 0.830 55 G HN 0.019 nan 8.290 nan 0.000 0.506 56 K N -0.146 120.228 120.400 -0.044 0.000 2.286 56 K HA 0.416 4.736 4.320 0.000 0.000 0.256 56 K C 1.702 178.288 176.600 -0.024 0.000 0.999 56 K CA 0.290 56.560 56.287 -0.028 0.000 0.908 56 K CB 1.095 33.579 32.500 -0.027 0.000 0.981 56 K HN 0.589 nan 8.250 nan 0.000 0.500 57 A N 1.231 124.036 122.820 -0.024 0.000 1.917 57 A HA -0.216 4.104 4.320 0.000 0.000 0.219 57 A C 2.163 179.725 177.584 -0.037 0.000 1.182 57 A CA 2.522 54.541 52.037 -0.030 0.000 0.633 57 A CB -1.216 17.768 19.000 -0.027 0.000 0.819 57 A HN 0.932 nan 8.150 nan 0.000 0.448 58 T N -2.260 112.275 114.554 -0.032 0.000 2.867 58 T HA -0.149 4.201 4.350 0.000 0.000 0.268 58 T C 1.922 176.592 174.700 -0.050 0.000 1.057 58 T CA 1.390 63.469 62.100 -0.035 0.000 1.136 58 T CB -0.264 68.590 68.868 -0.022 0.000 0.874 58 T HN 0.571 nan 8.240 nan 0.000 0.466 59 R N 0.963 121.436 120.500 -0.045 0.000 2.093 59 R HA 0.125 4.465 4.340 0.000 0.000 0.224 59 R C 2.752 178.982 176.300 -0.117 0.000 1.101 59 R CA 0.464 56.524 56.100 -0.066 0.000 0.979 59 R CB -0.082 30.179 30.300 -0.066 0.000 0.877 59 R HN 0.339 nan 8.270 nan 0.000 0.441 60 R N 0.345 120.803 120.500 -0.070 0.000 2.091 60 R HA -0.093 4.248 4.340 0.000 0.000 0.238 60 R C 1.878 178.077 176.300 -0.167 0.000 1.136 60 R CA 1.644 57.663 56.100 -0.134 0.000 0.959 60 R CB -0.417 29.829 30.300 -0.090 0.000 0.856 60 R HN 0.301 nan 8.270 nan 0.000 0.437 61 N N 0.932 119.562 118.700 -0.116 0.000 2.142 61 N HA -0.164 4.576 4.740 0.000 0.000 0.186 61 N C 1.582 177.016 175.510 -0.126 0.000 1.023 61 N CA 1.114 54.104 53.050 -0.100 0.000 0.852 61 N CB -0.174 38.272 38.487 -0.067 0.000 0.998 61 N HN 0.254 nan 8.380 nan 0.000 0.424 62 K N 0.917 121.214 120.400 -0.171 0.000 2.057 62 K HA -0.051 4.269 4.320 0.000 0.000 0.207 62 K C 1.925 178.286 176.600 -0.399 0.000 1.049 62 K CA 0.640 56.748 56.287 -0.299 0.000 0.931 62 K CB -0.137 32.165 32.500 -0.330 0.000 0.714 62 K HN 0.060 nan 8.250 nan 0.000 0.440 63 L N 1.544 122.585 121.223 -0.305 0.000 2.042 63 L HA -0.209 4.132 4.340 0.000 0.000 0.210 63 L C 1.819 178.662 176.870 -0.046 0.000 1.076 63 L CA 1.930 56.662 54.840 -0.180 0.000 0.749 63 L CB -0.529 41.294 42.059 -0.394 0.000 0.893 63 L HN 0.265 nan 8.230 nan 0.000 0.432 64 K N -0.529 119.811 120.400 -0.100 0.000 2.057 64 K HA -0.232 4.088 4.320 0.000 0.000 0.207 64 K C 2.134 178.760 176.600 0.043 0.000 1.049 64 K CA 1.532 57.793 56.287 -0.042 0.000 0.931 64 K CB -0.191 32.262 32.500 -0.077 0.000 0.714 64 K HN 0.298 nan 8.250 nan 0.000 0.440 65 R N 0.310 120.837 120.500 0.046 0.000 2.083 65 R HA -0.182 4.159 4.340 0.000 0.000 0.237 65 R C 1.950 178.439 176.300 0.315 0.000 1.137 65 R CA 1.715 57.894 56.100 0.132 0.000 0.951 65 R CB -0.180 30.174 30.300 0.089 0.000 0.851 65 R HN 0.228 nan 8.270 nan 0.000 0.434 66 W N 0.227 121.615 121.300 0.146 0.000 2.333 66 W HA -0.151 4.510 4.660 0.000 0.000 0.316 66 W C 2.215 178.833 176.519 0.164 0.000 1.215 66 W CA 0.729 58.220 57.345 0.244 0.000 1.278 66 W CB -1.127 28.494 29.460 0.267 0.000 1.154 66 W HN -0.029 nan 8.180 nan 0.000 0.486 67 V N 0.912 121.019 119.914 0.321 0.000 2.407 67 V HA -0.277 3.843 4.120 0.000 0.000 0.248 67 V C 2.414 178.591 176.094 0.137 0.000 1.055 67 V CA 1.918 64.305 62.300 0.145 0.000 1.049 67 V CB -0.750 31.107 31.823 0.056 0.000 0.662 67 V HN 0.164 nan 8.190 nan 0.000 0.455 68 R N 0.255 120.840 120.500 0.141 0.000 2.081 68 R HA -0.207 4.133 4.340 0.000 0.000 0.235 68 R C 2.318 178.732 176.300 0.190 0.000 1.131 68 R CA 1.665 57.850 56.100 0.142 0.000 0.960 68 R CB -0.389 29.969 30.300 0.097 0.000 0.856 68 R HN 0.552 nan 8.270 nan 0.000 0.436 69 E N 1.688 122.007 120.200 0.198 0.000 2.085 69 E HA -0.164 4.186 4.350 0.000 0.000 0.194 69 E C 1.803 178.509 176.600 0.177 0.000 0.994 69 E CA 1.361 57.867 56.400 0.176 0.000 0.801 69 E CB -0.246 29.566 29.700 0.187 0.000 0.743 69 E HN 0.319 nan 8.360 nan 0.000 0.453 70 I N -0.160 120.527 120.570 0.195 0.000 2.226 70 I HA -0.181 3.989 4.170 0.000 0.000 0.245 70 I C 2.151 178.330 176.117 0.103 0.000 1.100 70 I CA 1.174 62.542 61.300 0.114 0.000 1.374 70 I CB -0.343 37.660 38.000 0.006 0.000 1.057 70 I HN 0.149 nan 8.210 nan 0.000 0.413 71 F N 1.865 121.814 119.950 -0.001 0.000 2.084 71 F HA -0.196 4.332 4.527 0.000 0.000 0.296 71 F C 2.700 178.507 175.800 0.012 0.000 1.111 71 F CA 1.619 59.615 58.000 -0.006 0.000 1.224 71 F CB -0.252 38.745 39.000 -0.006 0.000 0.991 71 F HN -0.189 nan 8.300 nan 0.000 0.471 72 R N -0.317 120.272 120.500 0.147 0.000 2.073 72 R HA -0.179 4.161 4.340 0.000 0.000 0.234 72 R C 2.288 178.554 176.300 -0.056 0.000 1.134 72 R CA 1.609 57.730 56.100 0.035 0.000 0.952 72 R CB -0.508 29.860 30.300 0.114 0.000 0.850 72 R HN 0.097 nan 8.270 nan 0.000 0.433 73 R N 1.033 121.525 120.500 -0.014 0.000 2.120 73 R HA -0.050 4.290 4.340 0.000 0.000 0.234 73 R C 0.508 176.773 176.300 -0.058 0.000 1.123 73 R CA 1.584 57.671 56.100 -0.021 0.000 0.975 73 R CB -0.125 30.184 30.300 0.015 0.000 0.866 73 R HN 0.264 nan 8.270 nan 0.000 0.446 74 N N -1.020 117.618 118.700 -0.104 0.000 2.214 74 N HA -0.052 4.688 4.740 0.000 0.000 0.214 74 N C 0.663 176.051 175.510 -0.205 0.000 1.132 74 N CA 0.145 53.122 53.050 -0.121 0.000 0.856 74 N CB 0.960 39.394 38.487 -0.088 0.000 1.020 74 N HN 0.062 nan 8.380 nan 0.000 0.509 75 K N 0.142 120.372 120.400 -0.284 0.000 2.211 75 K HA -0.028 4.292 4.320 0.000 0.000 0.204 75 K C 1.900 178.392 176.600 -0.179 0.000 1.047 75 K CA 1.403 57.479 56.287 -0.353 0.000 0.935 75 K CB -1.305 30.979 32.500 -0.360 0.000 0.728 75 K HN 0.333 nan 8.250 nan 0.000 0.452 76 G N 0.317 109.047 108.800 -0.116 0.000 2.471 76 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 76 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 76 G C 1.441 176.308 174.900 -0.056 0.000 1.125 76 G CA 0.922 45.982 45.100 -0.066 0.000 0.775 76 G HN 0.841 nan 8.290 nan 0.000 0.548 77 V N -2.244 117.627 119.914 -0.071 0.000 3.528 77 V HA 0.480 4.601 4.120 0.000 0.000 0.294 77 V C 0.804 176.856 176.094 -0.070 0.000 1.404 77 V CA -0.614 61.652 62.300 -0.056 0.000 1.065 77 V CB -0.180 31.615 31.823 -0.047 0.000 0.904 77 V HN 0.119 nan 8.190 nan 0.000 0.435 78 I N 2.445 122.955 120.570 -0.101 0.000 2.428 78 I HA 0.406 4.576 4.170 0.000 0.000 0.289 78 I C -2.198 173.895 176.117 -0.039 0.000 1.019 78 I CA -2.142 59.101 61.300 -0.095 0.000 1.351 78 I CB 1.418 39.323 38.000 -0.158 0.000 1.412 78 I HN 0.040 nan 8.210 nan 0.000 0.513 79 P HA -0.029 nan 4.420 nan 0.000 0.266 79 P C -1.198 176.231 177.300 0.215 0.000 1.193 79 P CA 0.063 63.210 63.100 0.078 0.000 0.770 79 P CB 0.320 32.014 31.700 -0.010 0.000 0.836 80 K N 1.586 122.121 120.400 0.225 0.000 2.123 80 K HA 0.545 4.865 4.320 0.000 0.000 0.259 80 K C 0.929 177.591 176.600 0.104 0.000 0.960 80 K CA -0.486 55.908 56.287 0.179 0.000 0.872 80 K CB 0.839 33.399 32.500 0.099 0.000 1.079 80 K HN 0.772 nan 8.250 nan 0.000 0.440 81 G N 1.579 110.364 108.800 -0.025 0.000 2.203 81 G HA2 -0.208 3.753 3.960 0.000 0.000 0.231 81 G HA3 -0.208 3.753 3.960 0.000 0.000 0.231 81 G C -0.788 173.758 174.900 -0.589 0.000 1.058 81 G CA -0.417 44.499 45.100 -0.306 0.000 0.781 81 G HN 0.376 nan 8.290 nan 0.000 0.496 82 F N 0.064 120.041 119.950 0.045 0.000 2.551 82 F HA 0.537 5.064 4.527 0.000 0.000 0.316 82 F C -0.193 175.664 175.800 0.095 0.000 1.089 82 F CA -1.135 56.918 58.000 0.089 0.000 0.915 82 F CB 1.874 40.947 39.000 0.121 0.000 1.186 82 F HN -0.108 nan 8.300 nan 0.000 0.456 83 D N 3.324 123.883 120.400 0.264 0.000 2.232 83 D HA 0.520 5.160 4.640 0.000 0.000 0.242 83 D C -0.471 175.971 176.300 0.237 0.000 1.093 83 D CA 0.164 54.276 54.000 0.187 0.000 0.845 83 D CB 1.595 42.465 40.800 0.116 0.000 1.124 83 D HN 0.301 nan 8.370 nan 0.000 0.467 84 I N 1.814 122.477 120.570 0.155 0.000 2.447 84 I HA 0.235 4.405 4.170 0.000 0.000 0.287 84 I C -0.566 175.584 176.117 0.055 0.000 1.023 84 I CA -0.964 60.422 61.300 0.143 0.000 1.083 84 I CB 2.198 40.260 38.000 0.104 0.000 1.245 84 I HN -0.082 nan 8.210 nan 0.000 0.434 85 V N 7.040 127.022 119.914 0.113 0.000 2.370 85 V HA 0.381 4.501 4.120 0.000 0.000 0.283 85 V C -0.014 176.123 176.094 0.071 0.000 1.023 85 V CA -0.702 61.647 62.300 0.082 0.000 0.857 85 V CB 1.819 33.758 31.823 0.193 0.000 0.985 85 V HN 0.386 nan 8.190 nan 0.000 0.443 86 V N 6.766 126.678 119.914 -0.003 0.000 2.427 86 V HA 0.512 4.632 4.120 0.000 0.000 0.286 86 V C -0.147 175.985 176.094 0.062 0.000 1.034 86 V CA -0.327 61.983 62.300 0.016 0.000 0.893 86 V CB 1.631 33.395 31.823 -0.098 0.000 0.982 86 V HN 0.706 nan 8.190 nan 0.000 0.452 87 I N 7.300 127.972 120.570 0.170 0.000 2.448 87 I HA 0.364 4.534 4.170 0.000 0.000 0.281 87 I C -2.445 173.805 176.117 0.221 0.000 1.027 87 I CA -1.960 59.425 61.300 0.142 0.000 1.111 87 I CB 2.207 40.296 38.000 0.148 0.000 1.236 87 I HN 0.414 nan 8.210 nan 0.000 0.452 88 P HA 0.215 nan 4.420 nan 0.000 0.271 88 P C -0.619 176.699 177.300 0.031 0.000 1.216 88 P CA -0.187 62.880 63.100 -0.055 0.000 0.776 88 P CB 0.866 32.350 31.700 -0.360 0.000 0.881 89 R N 1.584 122.101 120.500 0.028 0.000 2.553 89 R HA 0.199 4.539 4.340 0.000 0.000 0.263 89 R C 1.934 178.315 176.300 0.135 0.000 1.066 89 R CA -0.771 55.390 56.100 0.102 0.000 1.135 89 R CB 0.713 31.072 30.300 0.098 0.000 1.148 89 R HN 0.487 nan 8.270 nan 0.000 0.558 90 K N 0.955 121.417 120.400 0.103 0.000 2.147 90 K HA -0.187 4.133 4.320 0.000 0.000 0.205 90 K C 1.611 178.239 176.600 0.046 0.000 1.049 90 K CA 1.447 57.772 56.287 0.062 0.000 0.936 90 K CB -0.048 32.478 32.500 0.043 0.000 0.722 90 K HN 0.358 nan 8.250 nan 0.000 0.446 91 K N 0.688 121.143 120.400 0.093 0.000 2.103 91 K HA -0.149 4.171 4.320 0.000 0.000 0.207 91 K C 2.133 178.819 176.600 0.143 0.000 1.048 91 K CA 1.205 57.573 56.287 0.136 0.000 0.930 91 K CB -0.128 32.485 32.500 0.189 0.000 0.716 91 K HN 0.147 nan 8.250 nan 0.000 0.444 92 L N 0.516 121.814 121.223 0.125 0.000 2.093 92 L HA -0.121 4.219 4.340 0.000 0.000 0.208 92 L C 2.234 179.047 176.870 -0.095 0.000 1.085 92 L CA 1.774 56.563 54.840 -0.086 0.000 0.755 92 L CB -0.744 41.243 42.059 -0.120 0.000 0.904 92 L HN 0.119 nan 8.230 nan 0.000 0.435 93 S N -0.725 114.831 115.700 -0.240 0.000 2.368 93 S HA -0.217 4.253 4.470 0.000 0.000 0.225 93 S C 1.861 176.255 174.600 -0.343 0.000 1.030 93 S CA 1.603 59.346 58.200 -0.761 0.000 0.999 93 S CB -0.269 62.528 63.200 -0.671 0.000 0.844 93 S HN 0.649 nan 8.310 nan 0.000 0.459 94 E N 0.173 120.281 120.200 -0.154 0.000 2.150 94 E HA -0.057 4.293 4.350 0.000 0.000 0.193 94 E C 1.586 178.167 176.600 -0.031 0.000 0.985 94 E CA 1.070 57.427 56.400 -0.073 0.000 0.814 94 E CB 0.029 29.717 29.700 -0.020 0.000 0.752 94 E HN 0.477 nan 8.360 nan 0.000 0.466 95 E N -0.372 119.821 120.200 -0.011 0.000 2.476 95 E HA 0.005 4.355 4.350 0.000 0.000 0.196 95 E C 1.003 177.601 176.600 -0.003 0.000 1.029 95 E CA -0.142 56.264 56.400 0.010 0.000 0.896 95 E CB 0.075 29.809 29.700 0.057 0.000 1.012 95 E HN 0.194 nan 8.360 nan 0.000 0.475 96 F N 2.337 122.185 119.950 -0.171 0.000 2.216 96 F HA -0.147 4.380 4.527 0.000 0.000 0.300 96 F C 1.682 177.451 175.800 -0.053 0.000 1.085 96 F CA 1.429 59.344 58.000 -0.141 0.000 1.326 96 F CB 0.290 39.171 39.000 -0.199 0.000 1.027 96 F HN -0.018 nan 8.300 nan 0.000 0.497 97 E N -0.322 119.862 120.200 -0.026 0.000 2.418 97 E HA -0.153 4.197 4.350 0.000 0.000 0.197 97 E C 1.606 178.165 176.600 -0.069 0.000 1.026 97 E CA 0.828 57.192 56.400 -0.059 0.000 0.862 97 E CB -0.094 29.606 29.700 -0.001 0.000 0.799 97 E HN 0.531 nan 8.360 nan 0.000 0.518 98 R N -0.559 119.905 120.500 -0.061 0.000 2.472 98 R HA 0.234 4.574 4.340 0.000 0.000 0.279 98 R C -0.354 175.931 176.300 -0.025 0.000 0.953 98 R CA -0.164 55.922 56.100 -0.022 0.000 1.088 98 R CB 0.544 30.849 30.300 0.009 0.000 1.197 98 R HN -0.128 nan 8.270 nan 0.000 0.536 99 V N 2.791 122.644 119.914 -0.101 0.000 2.483 99 V HA 0.207 4.327 4.120 0.000 0.000 0.295 99 V C -0.496 175.569 176.094 -0.048 0.000 1.035 99 V CA -0.921 61.332 62.300 -0.078 0.000 0.896 99 V CB 1.629 33.349 31.823 -0.171 0.000 0.986 99 V HN 0.349 nan 8.190 nan 0.000 0.447 100 D N 2.526 122.954 120.400 0.046 0.000 2.549 100 D HA 0.192 4.832 4.640 0.000 0.000 0.270 100 D C 0.981 177.199 176.300 -0.136 0.000 1.181 100 D CA -0.864 53.181 54.000 0.074 0.000 1.070 100 D CB 0.755 41.657 40.800 0.171 0.000 1.154 100 D HN 0.303 nan 8.370 nan 0.000 0.602 101 F N 0.012 119.541 119.950 -0.702 0.000 2.095 101 F HA -0.120 4.407 4.527 0.000 0.000 0.298 101 F C 1.718 177.189 175.800 -0.549 0.000 1.104 101 F CA 1.409 58.664 58.000 -1.241 0.000 1.232 101 F CB -0.063 37.913 39.000 -1.707 0.000 0.987 101 F HN 0.312 nan 8.300 nan 0.000 0.475 102 W N 0.419 121.604 121.300 -0.193 0.000 2.425 102 W HA -0.125 4.535 4.660 0.000 0.000 0.277 102 W C 2.356 178.787 176.519 -0.146 0.000 1.231 102 W CA 1.559 58.820 57.345 -0.140 0.000 1.248 102 W CB -1.373 28.092 29.460 0.008 0.000 1.117 102 W HN 0.038 nan 8.180 nan 0.000 0.568 103 T N 0.524 115.136 114.554 0.097 0.000 2.896 103 T HA -0.105 4.246 4.350 0.000 0.000 0.263 103 T C 2.022 176.790 174.700 0.113 0.000 1.050 103 T CA 1.026 63.197 62.100 0.119 0.000 1.140 103 T CB -0.438 68.525 68.868 0.159 0.000 0.877 103 T HN -0.176 nan 8.240 nan 0.000 0.457 104 V N 1.888 121.818 119.914 0.027 0.000 2.332 104 V HA -0.195 3.925 4.120 0.000 0.000 0.248 104 V C 2.642 178.726 176.094 -0.017 0.000 1.055 104 V CA 1.773 64.157 62.300 0.139 0.000 1.038 104 V CB -0.621 31.337 31.823 0.225 0.000 0.651 104 V HN 0.386 nan 8.190 nan 0.000 0.450 105 R N 0.210 120.492 120.500 -0.364 0.000 2.070 105 R HA -0.259 4.082 4.340 0.000 0.000 0.233 105 R C 2.374 178.614 176.300 -0.099 0.000 1.137 105 R CA 2.372 58.265 56.100 -0.346 0.000 0.945 105 R CB -0.351 29.617 30.300 -0.553 0.000 0.845 105 R HN 0.644 nan 8.270 nan 0.000 0.430 106 E N 0.285 120.474 120.200 -0.018 0.000 2.049 106 E HA -0.215 4.135 4.350 0.000 0.000 0.198 106 E C 1.868 178.508 176.600 0.067 0.000 1.007 106 E CA 1.721 58.145 56.400 0.041 0.000 0.809 106 E CB 0.149 29.894 29.700 0.074 0.000 0.749 106 E HN 0.152 nan 8.360 nan 0.000 0.450 107 K N 0.150 120.639 120.400 0.149 0.000 2.097 107 K HA -0.138 4.183 4.320 0.000 0.000 0.206 107 K C 2.170 178.885 176.600 0.193 0.000 1.049 107 K CA 0.649 57.069 56.287 0.222 0.000 0.933 107 K CB -0.498 32.246 32.500 0.407 0.000 0.717 107 K HN 0.214 nan 8.250 nan 0.000 0.442 108 L N 1.184 122.461 121.223 0.089 0.000 2.027 108 L HA -0.050 4.290 4.340 0.000 0.000 0.206 108 L C 2.069 178.869 176.870 -0.117 0.000 1.074 108 L CA 1.405 56.126 54.840 -0.199 0.000 0.745 108 L CB -0.569 41.214 42.059 -0.460 0.000 0.898 108 L HN 0.050 nan 8.230 nan 0.000 0.433 109 L N -0.376 120.803 121.223 -0.073 0.000 2.201 109 L HA -0.178 4.162 4.340 0.000 0.000 0.212 109 L C 2.209 179.054 176.870 -0.042 0.000 1.105 109 L CA 0.622 55.427 54.840 -0.057 0.000 0.775 109 L CB -0.734 41.299 42.059 -0.042 0.000 0.913 109 L HN 0.368 nan 8.230 nan 0.000 0.440 110 N N 0.381 119.072 118.700 -0.015 0.000 2.094 110 N HA -0.194 4.547 4.740 0.000 0.000 0.191 110 N C 1.853 177.346 175.510 -0.028 0.000 1.023 110 N CA 1.419 54.464 53.050 -0.009 0.000 0.857 110 N CB -0.280 38.218 38.487 0.018 0.000 1.013 110 N HN 0.324 nan 8.380 nan 0.000 0.426 111 L N 0.073 121.281 121.223 -0.026 0.000 2.127 111 L HA 0.035 4.375 4.340 0.000 0.000 0.203 111 L C 2.159 178.958 176.870 -0.118 0.000 1.080 111 L CA 0.409 55.221 54.840 -0.046 0.000 0.768 111 L CB -0.405 41.652 42.059 -0.003 0.000 0.924 111 L HN 0.091 nan 8.230 nan 0.000 0.444 112 L N 0.095 121.247 121.223 -0.118 0.000 2.079 112 L HA -0.225 4.116 4.340 0.000 0.000 0.210 112 L C 2.330 179.088 176.870 -0.187 0.000 1.081 112 L CA 1.484 56.233 54.840 -0.151 0.000 0.752 112 L CB -0.503 41.511 42.059 -0.075 0.000 0.896 112 L HN 0.236 nan 8.230 nan 0.000 0.433 113 K N -0.231 120.090 120.400 -0.132 0.000 2.504 113 K HA -0.028 4.292 4.320 0.000 0.000 0.195 113 K C 1.770 178.284 176.600 -0.143 0.000 1.036 113 K CA 0.463 56.677 56.287 -0.121 0.000 0.984 113 K CB 0.085 32.539 32.500 -0.076 0.000 0.788 113 K HN 0.290 nan 8.250 nan 0.000 0.488 114 R N 0.447 120.843 120.500 -0.174 0.000 2.317 114 R HA 0.189 4.529 4.340 0.000 0.000 0.208 114 R C 0.279 176.402 176.300 -0.296 0.000 0.914 114 R CA -0.034 55.964 56.100 -0.171 0.000 1.060 114 R CB 0.121 30.355 30.300 -0.111 0.000 1.015 114 R HN 0.117 nan 8.270 nan 0.000 0.498 115 I N 2.710 122.980 120.570 -0.501 0.000 2.598 115 I HA -0.081 4.089 4.170 0.000 0.000 0.284 115 I C 0.097 175.832 176.117 -0.637 0.000 1.140 115 I CA 1.087 61.828 61.300 -0.932 0.000 1.420 115 I CB 0.363 37.630 38.000 -1.221 0.000 1.387 115 I HN 0.058 nan 8.210 nan 0.000 0.553 116 E N 4.505 124.453 120.200 -0.421 0.000 2.343 116 E HA 0.457 4.807 4.350 0.000 0.000 0.278 116 E C -0.328 176.383 176.600 0.187 0.000 0.910 116 E CA -0.873 55.486 56.400 -0.068 0.000 0.757 116 E CB 1.743 31.448 29.700 0.009 0.000 1.218 116 E HN 0.630 nan 8.360 nan 0.000 0.435 117 G N 0.000 109.015 108.800 0.358 0.000 5.446 117 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 117 G CA 0.000 45.337 45.100 0.394 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925