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 2vkp_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXFNNELXAD VHFVVGPPGA TRTVPAHKYV LAVGSSVFYA XFYGDLAEVK DATA SEQUENCE SEIHIPDVEP AAFLILLKYX YSDEIDLEAD TVLATLYAAK KYIVPALAKA DATA SEQUENCE CVNFLETSL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.003 0.000 1.055 0 S CA 0.000 58.218 58.200 0.030 0.000 1.107 0 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 N N 2.886 120.918 118.700 -1.114 0.000 2.725 3 N HA -0.263 4.477 4.740 0.000 0.000 0.249 3 N C -1.492 173.774 175.510 -0.407 0.000 1.103 3 N CA 1.143 53.687 53.050 -0.844 0.000 0.707 3 N CB -0.936 36.791 38.487 -1.266 0.000 1.043 3 N HN 0.731 nan 8.380 nan 0.000 0.553 4 N N 0.519 119.086 118.700 -0.223 0.000 2.400 4 N HA 0.177 4.917 4.740 0.000 0.000 0.288 4 N C 0.585 176.075 175.510 -0.033 0.000 1.024 4 N CA -0.307 52.696 53.050 -0.077 0.000 0.894 4 N CB 1.048 39.531 38.487 -0.005 0.000 1.173 4 N HN 0.084 nan 8.380 nan 0.000 0.487 5 E N 1.400 121.579 120.200 -0.036 0.000 2.268 5 E HA -0.092 4.258 4.350 0.000 0.000 0.195 5 E C 0.750 177.369 176.600 0.032 0.000 0.995 5 E CA 0.200 56.590 56.400 -0.017 0.000 0.836 5 E CB 0.089 29.804 29.700 0.026 0.000 0.763 5 E HN 0.502 nan 8.360 nan 0.000 0.491 9 D N 0.830 121.084 120.400 -0.243 0.000 2.433 9 D HA 0.367 5.007 4.640 0.000 0.000 0.211 9 D C 0.134 176.307 176.300 -0.211 0.000 1.114 9 D CA 0.205 54.108 54.000 -0.162 0.000 0.837 9 D CB 0.921 41.638 40.800 -0.138 0.000 0.984 9 D HN 0.802 nan 8.370 nan 0.000 0.505 10 V N 0.030 119.767 119.914 -0.295 0.000 3.012 10 V HA 0.450 4.570 4.120 0.000 0.000 0.307 10 V C -2.038 173.823 176.094 -0.388 0.000 1.166 10 V CA -0.760 61.353 62.300 -0.312 0.000 0.974 10 V CB 2.353 33.893 31.823 -0.472 0.000 1.040 10 V HN 0.124 nan 8.190 nan 0.000 0.428 11 H N 4.922 123.770 119.070 -0.371 0.000 2.547 11 H HA 0.618 5.174 4.556 -0.000 0.000 0.342 11 H C -1.110 173.976 175.328 -0.404 0.000 1.048 11 H CA -0.320 55.558 56.048 -0.284 0.000 1.204 11 H CB 1.421 31.078 29.762 -0.174 0.000 1.493 11 H HN 0.527 nan 8.280 nan 0.000 0.511 12 F N 1.913 121.876 119.950 0.022 0.000 2.408 12 F HA 0.343 4.870 4.527 -0.000 0.000 0.344 12 F C 0.116 175.834 175.800 -0.136 0.000 1.112 12 F CA -0.895 57.061 58.000 -0.075 0.000 1.096 12 F CB 1.135 40.054 39.000 -0.136 0.000 1.129 12 F HN 0.208 nan 8.300 nan 0.000 0.486 13 V N 5.252 125.114 119.914 -0.087 0.000 2.304 13 V HA 0.289 4.409 4.120 0.000 0.000 0.269 13 V C -0.246 175.812 176.094 -0.061 0.000 1.036 13 V CA -0.582 61.638 62.300 -0.135 0.000 0.840 13 V CB 0.745 32.345 31.823 -0.373 0.000 1.036 13 V HN 0.494 nan 8.190 nan 0.000 0.466 14 V N 4.267 124.155 119.914 -0.043 0.000 2.483 14 V HA 1.001 5.121 4.120 0.000 0.000 0.295 14 V C 0.640 176.731 176.094 -0.006 0.000 1.035 14 V CA 0.330 62.582 62.300 -0.081 0.000 0.896 14 V CB 0.979 32.700 31.823 -0.171 0.000 0.986 14 V HN 1.162 nan 8.190 nan 0.000 0.447 15 G N 5.530 114.335 108.800 0.009 0.000 2.423 15 G HA2 0.029 3.989 3.960 0.000 0.000 0.684 15 G HA3 0.029 3.989 3.960 0.000 0.000 0.684 15 G C -3.330 171.588 174.900 0.031 0.000 1.309 15 G CA -0.745 44.370 45.100 0.024 0.000 0.950 15 G HN 0.649 nan 8.290 nan 0.000 0.587 16 P HA 0.339 nan 4.420 nan 0.000 0.274 16 P C -2.439 174.877 177.300 0.027 0.000 1.231 16 P CA -1.096 62.015 63.100 0.019 0.000 0.790 16 P CB 0.173 31.875 31.700 0.005 0.000 0.951 17 P HA -0.034 nan 4.420 nan 0.000 0.264 17 P C 0.968 178.281 177.300 0.022 0.000 1.183 17 P CA 1.147 64.264 63.100 0.028 0.000 0.763 17 P CB -0.212 31.499 31.700 0.017 0.000 0.807 18 G N 2.170 110.986 108.800 0.025 0.000 2.176 18 G HA2 -0.130 3.830 3.960 0.000 0.000 0.253 18 G HA3 -0.130 3.830 3.960 0.000 0.000 0.253 18 G C 0.401 175.313 174.900 0.020 0.000 0.979 18 G CA 0.149 45.261 45.100 0.020 0.000 0.641 18 G HN 0.939 nan 8.290 nan 0.000 0.530 19 A N -0.002 122.832 122.820 0.024 0.000 3.106 19 A HA 0.689 5.009 4.320 0.000 0.000 0.227 19 A C 0.458 178.059 177.584 0.028 0.000 0.920 19 A CA 1.136 53.187 52.037 0.023 0.000 1.088 19 A CB -0.186 18.825 19.000 0.018 0.000 1.233 19 A HN 1.609 nan 8.150 nan 0.000 0.503 20 T N -1.754 112.820 114.554 0.032 0.000 2.927 20 T HA 0.748 5.098 4.350 0.000 0.000 0.281 20 T C -0.104 174.615 174.700 0.032 0.000 0.998 20 T CA -0.718 61.403 62.100 0.035 0.000 1.019 20 T CB 1.808 70.702 68.868 0.044 0.000 1.061 20 T HN 0.551 nan 8.240 nan 0.000 0.518 21 R N 0.125 120.645 120.500 0.034 0.000 2.628 21 R HA 0.511 4.851 4.340 0.000 0.000 0.288 21 R C -1.246 175.078 176.300 0.041 0.000 0.980 21 R CA -0.529 55.594 56.100 0.039 0.000 0.891 21 R CB 1.866 32.198 30.300 0.053 0.000 1.188 21 R HN 0.792 nan 8.270 nan 0.000 0.450 22 T N 3.318 117.898 114.554 0.043 0.000 2.744 22 T HA 0.348 4.698 4.350 0.000 0.000 0.291 22 T C -0.743 174.009 174.700 0.087 0.000 0.957 22 T CA -0.428 61.709 62.100 0.062 0.000 1.002 22 T CB 1.229 70.130 68.868 0.054 0.000 0.919 22 T HN 0.232 nan 8.240 nan 0.000 0.468 23 V N 7.307 127.296 119.914 0.125 0.000 2.407 23 V HA 0.393 4.513 4.120 0.000 0.000 0.291 23 V C -2.141 173.964 176.094 0.018 0.000 1.018 23 V CA -2.212 60.152 62.300 0.107 0.000 0.842 23 V CB 1.626 33.607 31.823 0.263 0.000 0.996 23 V HN 0.696 nan 8.190 nan 0.000 0.426 24 P HA 0.554 nan 4.420 nan 0.000 0.275 24 P C -0.644 176.463 177.300 -0.322 0.000 1.228 24 P CA 0.029 62.796 63.100 -0.555 0.000 0.786 24 P CB 1.901 33.290 31.700 -0.517 0.000 0.927 25 A N 2.492 125.079 122.820 -0.389 0.000 2.568 25 A HA 0.694 5.014 4.320 0.000 0.000 0.291 25 A C -1.564 175.719 177.584 -0.501 0.000 1.159 25 A CA -0.597 51.323 52.037 -0.194 0.000 0.679 25 A CB 0.900 20.047 19.000 0.245 0.000 1.285 25 A HN 0.649 nan 8.150 nan 0.000 0.428 26 H N 0.505 119.628 119.070 0.089 0.000 2.727 26 H HA 0.396 4.952 4.556 0.000 0.000 0.330 26 H C 0.476 175.749 175.328 -0.092 0.000 0.986 26 H CA -0.628 55.419 56.048 -0.002 0.000 1.251 26 H CB 1.707 31.527 29.762 0.097 0.000 1.493 26 H HN 0.662 nan 8.280 nan 0.000 0.515 27 K N 1.714 122.014 120.400 -0.167 0.000 2.103 27 K HA -0.246 4.074 4.320 0.000 0.000 0.207 27 K C 1.257 177.919 176.600 0.103 0.000 1.048 27 K CA 1.429 57.511 56.287 -0.341 0.000 0.930 27 K CB -0.005 32.087 32.500 -0.679 0.000 0.716 27 K HN 0.539 nan 8.250 nan 0.000 0.444 28 Y N 1.466 121.811 120.300 0.075 0.000 2.145 28 Y HA -0.276 4.275 4.550 0.000 0.000 0.286 28 Y C 2.027 177.921 175.900 -0.011 0.000 1.145 28 Y CA 1.301 59.452 58.100 0.086 0.000 1.148 28 Y CB -0.214 38.273 38.460 0.045 0.000 0.981 28 Y HN -0.243 nan 8.280 nan 0.000 0.507 29 V N -0.186 119.710 119.914 -0.029 0.000 2.358 29 V HA -0.283 3.837 4.120 0.000 0.000 0.246 29 V C 2.239 178.165 176.094 -0.279 0.000 1.047 29 V CA 1.655 63.792 62.300 -0.270 0.000 1.035 29 V CB -0.717 30.752 31.823 -0.590 0.000 0.658 29 V HN 0.341 nan 8.190 nan 0.000 0.452 30 L N 0.304 121.416 121.223 -0.185 0.000 2.056 30 L HA -0.019 4.321 4.340 0.000 0.000 0.207 30 L C 2.554 179.499 176.870 0.126 0.000 1.078 30 L CA 2.182 56.933 54.840 -0.149 0.000 0.749 30 L CB -1.188 40.626 42.059 -0.408 0.000 0.901 30 L HN 0.278 nan 8.230 nan 0.000 0.433 31 A N -1.223 121.713 122.820 0.192 0.000 1.929 31 A HA -0.086 4.234 4.320 0.000 0.000 0.216 31 A C 2.361 179.997 177.584 0.086 0.000 1.176 31 A CA 1.363 53.581 52.037 0.301 0.000 0.628 31 A CB -0.796 18.418 19.000 0.357 0.000 0.816 31 A HN 0.176 nan 8.150 nan 0.000 0.444 32 V N -0.193 119.619 119.914 -0.170 0.000 2.392 32 V HA -0.180 3.940 4.120 0.000 0.000 0.249 32 V C 2.543 178.571 176.094 -0.110 0.000 1.059 32 V CA 1.996 64.154 62.300 -0.236 0.000 1.051 32 V CB -0.931 30.620 31.823 -0.453 0.000 0.658 32 V HN 0.625 nan 8.190 nan 0.000 0.455 33 G N -1.623 107.141 108.800 -0.059 0.000 2.939 33 G HA2 0.147 4.107 3.960 0.000 0.000 0.210 33 G HA3 0.147 4.107 3.960 0.000 0.000 0.210 33 G C 0.484 175.445 174.900 0.101 0.000 1.160 33 G CA 0.875 45.972 45.100 -0.006 0.000 0.770 33 G HN 0.518 nan 8.290 nan 0.000 0.543 34 S N -0.647 115.153 115.700 0.166 0.000 2.592 34 S HA 0.362 4.832 4.470 0.000 0.000 0.275 34 S C 1.151 175.875 174.600 0.206 0.000 1.169 34 S CA 0.407 58.733 58.200 0.209 0.000 0.958 34 S CB 1.210 64.621 63.200 0.352 0.000 1.095 34 S HN 0.356 nan 8.310 nan 0.000 0.471 35 S N 3.646 119.415 115.700 0.116 0.000 2.419 35 S HA -0.067 4.403 4.470 0.000 0.000 0.233 35 S C 1.622 176.317 174.600 0.159 0.000 1.016 35 S CA 1.410 59.675 58.200 0.108 0.000 0.974 35 S CB -0.509 62.705 63.200 0.023 0.000 0.786 35 S HN 0.612 nan 8.310 nan 0.000 0.492 36 V N 0.605 120.575 119.914 0.092 0.000 2.346 36 V HA -0.002 4.118 4.120 0.000 0.000 0.244 36 V C 2.189 178.297 176.094 0.025 0.000 1.037 36 V CA 1.504 63.815 62.300 0.018 0.000 1.029 36 V CB -0.959 30.818 31.823 -0.077 0.000 0.663 36 V HN 0.429 nan 8.190 nan 0.000 0.454 37 F N -0.660 119.387 119.950 0.161 0.000 2.234 37 F HA -0.126 4.401 4.527 0.000 0.000 0.299 37 F C 2.287 178.168 175.800 0.134 0.000 1.087 37 F CA 1.267 59.302 58.000 0.058 0.000 1.340 37 F CB -0.978 38.136 39.000 0.191 0.000 1.031 37 F HN 0.177 nan 8.300 nan 0.000 0.500 38 Y N 0.778 121.265 120.300 0.312 0.000 2.165 38 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 38 Y C 1.822 177.871 175.900 0.248 0.000 1.155 38 Y CA 0.419 58.701 58.100 0.303 0.000 1.164 38 Y CB -0.677 37.875 38.460 0.154 0.000 0.978 38 Y HN -0.037 nan 8.280 nan 0.000 0.513 42 Y N 0.181 120.366 120.300 -0.190 0.000 2.432 42 Y HA 0.584 5.134 4.550 -0.000 0.000 0.252 42 Y C 1.631 177.299 175.900 -0.388 0.000 1.097 42 Y CA -0.098 57.762 58.100 -0.401 0.000 1.250 42 Y CB 0.294 38.266 38.460 -0.814 0.000 1.245 42 Y HN 0.004 nan 8.280 nan 0.000 0.522 43 G N -0.133 108.565 108.800 -0.170 0.000 2.621 43 G HA2 0.030 3.990 3.960 0.000 0.000 0.271 43 G HA3 0.030 3.990 3.960 0.000 0.000 0.271 43 G C 0.201 175.125 174.900 0.040 0.000 1.236 43 G CA -0.173 44.938 45.100 0.019 0.000 0.958 43 G HN 0.050 nan 8.290 nan 0.000 0.512 44 D N -0.841 119.603 120.400 0.072 0.000 2.263 44 D HA -0.067 4.573 4.640 0.000 0.000 0.208 44 D C 1.750 178.070 176.300 0.033 0.000 0.971 44 D CA 0.794 54.826 54.000 0.053 0.000 0.867 44 D CB 0.183 41.019 40.800 0.059 0.000 0.929 44 D HN 0.054 nan 8.370 nan 0.000 0.492 45 L N -0.014 121.227 121.223 0.029 0.000 2.910 45 L HA 0.322 4.662 4.340 0.000 0.000 0.252 45 L C 0.430 177.306 176.870 0.011 0.000 1.195 45 L CA -0.381 54.471 54.840 0.020 0.000 1.003 45 L CB -0.136 41.936 42.059 0.021 0.000 1.328 45 L HN -0.211 nan 8.230 nan 0.000 0.540 46 A N -0.019 122.804 122.820 0.004 0.000 2.511 46 A HA 0.395 4.715 4.320 0.000 0.000 0.242 46 A C 0.302 177.890 177.584 0.006 0.000 1.069 46 A CA 0.135 52.170 52.037 -0.004 0.000 0.763 46 A CB 0.134 19.119 19.000 -0.025 0.000 1.001 46 A HN 0.194 nan 8.150 nan 0.000 0.498 47 E N 1.367 121.578 120.200 0.018 0.000 2.234 47 E HA 0.285 4.635 4.350 0.000 0.000 0.266 47 E C -1.008 175.612 176.600 0.034 0.000 0.877 47 E CA -0.754 55.659 56.400 0.021 0.000 0.758 47 E CB 2.059 31.773 29.700 0.023 0.000 1.170 47 E HN 0.446 nan 8.360 nan 0.000 0.415 48 V N 3.857 123.782 119.914 0.019 0.000 2.521 48 V HA 0.124 4.244 4.120 0.000 0.000 0.286 48 V C -0.573 175.535 176.094 0.023 0.000 1.034 48 V CA 0.541 62.851 62.300 0.016 0.000 1.045 48 V CB 0.062 31.880 31.823 -0.009 0.000 0.974 48 V HN 0.418 nan 8.190 nan 0.000 0.480 49 K N 4.583 125.004 120.400 0.035 0.000 2.615 49 K HA 0.344 4.664 4.320 0.000 0.000 0.249 49 K C 0.630 177.228 176.600 -0.004 0.000 0.977 49 K CA -0.329 55.976 56.287 0.030 0.000 0.833 49 K CB 2.041 34.579 32.500 0.063 0.000 1.208 49 K HN 0.724 nan 8.250 nan 0.000 0.443 50 S N 1.362 117.048 115.700 -0.023 0.000 2.383 50 S HA -0.125 4.345 4.470 0.000 0.000 0.227 50 S C 0.505 175.064 174.600 -0.067 0.000 1.026 50 S CA 1.131 59.303 58.200 -0.047 0.000 0.981 50 S CB 0.140 63.309 63.200 -0.052 0.000 0.818 50 S HN 0.564 nan 8.310 nan 0.000 0.472 51 E N 0.009 120.172 120.200 -0.061 0.000 2.224 51 E HA 0.516 4.866 4.350 0.000 0.000 0.265 51 E C -1.537 175.016 176.600 -0.079 0.000 0.878 51 E CA -0.334 56.004 56.400 -0.103 0.000 0.759 51 E CB 1.034 30.689 29.700 -0.074 0.000 1.164 51 E HN 0.155 nan 8.360 nan 0.000 0.414 52 I N 3.793 124.260 120.570 -0.171 0.000 2.433 52 I HA 0.292 4.462 4.170 0.000 0.000 0.292 52 I C -0.769 175.344 176.117 -0.007 0.000 1.001 52 I CA -0.857 60.442 61.300 -0.002 0.000 1.119 52 I CB 1.424 39.445 38.000 0.036 0.000 1.289 52 I HN 0.576 nan 8.210 nan 0.000 0.438 53 H N 6.229 125.363 119.070 0.106 0.000 2.473 53 H HA 0.537 5.093 4.556 0.000 0.000 0.327 53 H C -0.465 174.931 175.328 0.113 0.000 1.105 53 H CA -0.229 55.874 56.048 0.092 0.000 1.280 53 H CB 1.310 31.104 29.762 0.054 0.000 1.450 53 H HN 0.378 nan 8.280 nan 0.000 0.492 54 I N 4.822 125.484 120.570 0.155 0.000 2.698 54 I HA 0.169 4.339 4.170 0.000 0.000 0.276 54 I C -2.084 174.077 176.117 0.073 0.000 1.166 54 I CA -1.651 59.710 61.300 0.101 0.000 1.101 54 I CB 1.788 39.778 38.000 -0.018 0.000 1.305 54 I HN 0.462 nan 8.210 nan 0.000 0.526 55 P HA -0.094 nan 4.420 nan 0.000 0.225 55 P C 0.768 178.091 177.300 0.038 0.000 1.156 55 P CA 1.074 64.214 63.100 0.065 0.000 0.787 55 P CB 0.106 31.842 31.700 0.061 0.000 0.802 56 D N -1.579 118.855 120.400 0.056 0.000 2.349 56 D HA 0.030 4.670 4.640 0.000 0.000 0.214 56 D C 0.242 176.543 176.300 0.000 0.000 1.063 56 D CA 0.139 54.151 54.000 0.020 0.000 0.847 56 D CB -0.068 40.785 40.800 0.088 0.000 0.933 56 D HN -0.005 nan 8.370 nan 0.000 0.513 57 V N 1.084 121.048 119.914 0.083 0.000 2.547 57 V HA 0.206 4.326 4.120 0.000 0.000 0.299 57 V C 0.279 176.420 176.094 0.078 0.000 1.040 57 V CA -0.920 61.463 62.300 0.138 0.000 0.913 57 V CB 2.084 34.057 31.823 0.251 0.000 0.992 57 V HN -0.027 nan 8.190 nan 0.000 0.449 58 E N 5.161 125.415 120.200 0.089 0.000 2.331 58 E HA 0.177 4.527 4.350 0.000 0.000 0.272 58 E C -1.737 174.942 176.600 0.132 0.000 1.036 58 E CA -1.517 54.929 56.400 0.077 0.000 0.864 58 E CB 1.168 30.901 29.700 0.055 0.000 1.035 58 E HN 0.421 nan 8.360 nan 0.000 0.408 59 P HA -0.246 nan 4.420 nan 0.000 0.215 59 P C 1.035 178.443 177.300 0.180 0.000 1.157 59 P CA 1.586 64.774 63.100 0.147 0.000 0.868 59 P CB 0.167 31.925 31.700 0.096 0.000 0.788 60 A N 0.008 122.905 122.820 0.127 0.000 1.908 60 A HA -0.157 4.164 4.320 0.000 0.000 0.218 60 A C 2.356 180.018 177.584 0.130 0.000 1.181 60 A CA 2.310 54.416 52.037 0.115 0.000 0.627 60 A CB -1.662 17.383 19.000 0.074 0.000 0.818 60 A HN 0.197 nan 8.150 nan 0.000 0.445 61 A N -1.354 121.549 122.820 0.138 0.000 1.908 61 A HA -0.096 4.224 4.320 0.000 0.000 0.218 61 A C 2.058 179.767 177.584 0.209 0.000 1.181 61 A CA 1.738 53.864 52.037 0.149 0.000 0.627 61 A CB -0.724 18.373 19.000 0.163 0.000 0.818 61 A HN 0.636 nan 8.150 nan 0.000 0.445 62 F N 0.287 120.301 119.950 0.107 0.000 2.146 62 F HA -0.068 4.459 4.527 0.000 0.000 0.298 62 F C 1.905 177.781 175.800 0.127 0.000 1.096 62 F CA 1.443 59.506 58.000 0.105 0.000 1.275 62 F CB -0.251 38.791 39.000 0.071 0.000 1.008 62 F HN 0.129 nan 8.300 nan 0.000 0.480 63 L N -0.431 120.917 121.223 0.209 0.000 2.141 63 L HA -0.215 4.125 4.340 0.000 0.000 0.209 63 L C 2.376 179.358 176.870 0.186 0.000 1.094 63 L CA 1.102 56.089 54.840 0.245 0.000 0.763 63 L CB -0.566 41.661 42.059 0.280 0.000 0.908 63 L HN 0.141 nan 8.230 nan 0.000 0.437 64 I N -0.699 119.923 120.570 0.087 0.000 2.252 64 I HA -0.296 3.874 4.170 0.000 0.000 0.245 64 I C 2.443 178.555 176.117 -0.008 0.000 1.102 64 I CA 0.930 62.234 61.300 0.006 0.000 1.385 64 I CB -0.181 37.813 38.000 -0.009 0.000 1.064 64 I HN 0.216 nan 8.210 nan 0.000 0.414 65 L N 0.490 121.708 121.223 -0.009 0.000 1.994 65 L HA -0.212 4.128 4.340 0.000 0.000 0.208 65 L C 2.234 179.102 176.870 -0.004 0.000 1.071 65 L CA 1.975 56.813 54.840 -0.003 0.000 0.745 65 L CB -0.502 41.530 42.059 -0.045 0.000 0.892 65 L HN 0.062 nan 8.230 nan 0.000 0.431 66 L N -0.223 120.941 121.223 -0.097 0.000 2.056 66 L HA -0.173 4.167 4.340 0.000 0.000 0.207 66 L C 2.556 179.511 176.870 0.142 0.000 1.078 66 L CA 1.772 56.658 54.840 0.077 0.000 0.749 66 L CB -0.998 41.140 42.059 0.131 0.000 0.901 66 L HN 0.311 nan 8.230 nan 0.000 0.433 67 K N -0.708 119.544 120.400 -0.246 0.000 2.074 67 K HA -0.237 4.083 4.320 0.000 0.000 0.209 67 K C 1.006 177.472 176.600 -0.224 0.000 1.048 67 K CA 1.078 56.915 56.287 -0.750 0.000 0.926 67 K CB -0.584 31.439 32.500 -0.795 0.000 0.713 67 K HN 0.213 nan 8.250 nan 0.000 0.444 71 S N -1.305 114.374 115.700 -0.035 0.000 2.604 71 S HA 0.266 4.736 4.470 0.000 0.000 0.235 71 S C 0.459 174.993 174.600 -0.111 0.000 1.043 71 S CA 0.792 58.953 58.200 -0.066 0.000 0.997 71 S CB 0.737 63.888 63.200 -0.082 0.000 0.956 71 S HN 0.242 nan 8.310 nan 0.000 0.535 72 D N 0.989 121.253 120.400 -0.227 0.000 3.028 72 D HA -0.143 4.497 4.640 0.000 0.000 0.207 72 D C -0.556 175.788 176.300 0.073 0.000 1.100 72 D CA 1.252 55.117 54.000 -0.224 0.000 0.995 72 D CB -1.295 39.425 40.800 -0.134 0.000 1.108 72 D HN 0.756 nan 8.370 nan 0.000 0.421 73 E N 0.123 120.358 120.200 0.060 0.000 2.249 73 E HA 0.478 4.828 4.350 0.000 0.000 0.280 73 E C 0.178 176.859 176.600 0.137 0.000 1.016 73 E CA -0.405 56.041 56.400 0.076 0.000 0.830 73 E CB 1.348 31.040 29.700 -0.014 0.000 1.081 73 E HN 0.274 nan 8.360 nan 0.000 0.395 74 I N 2.946 123.568 120.570 0.086 0.000 2.330 74 I HA 0.158 4.328 4.170 0.000 0.000 0.289 74 I C -0.499 175.606 176.117 -0.021 0.000 1.001 74 I CA -0.413 60.890 61.300 0.005 0.000 1.193 74 I CB 1.056 39.020 38.000 -0.060 0.000 1.345 74 I HN 0.346 nan 8.210 nan 0.000 0.461 75 D N 7.860 128.230 120.400 -0.049 0.000 2.795 75 D HA 0.329 4.969 4.640 0.000 0.000 0.335 75 D C 0.037 176.284 176.300 -0.088 0.000 1.262 75 D CA -0.169 53.802 54.000 -0.048 0.000 0.885 75 D CB 0.659 41.430 40.800 -0.048 0.000 1.047 75 D HN 0.299 nan 8.370 nan 0.000 0.500 76 L N 0.309 121.438 121.223 -0.156 0.000 2.452 76 L HA 0.326 4.666 4.340 0.000 0.000 0.267 76 L C 0.812 177.497 176.870 -0.309 0.000 1.188 76 L CA 0.088 54.715 54.840 -0.356 0.000 0.821 76 L CB 0.759 42.371 42.059 -0.745 0.000 1.102 76 L HN -0.035 nan 8.230 nan 0.000 0.470 77 E N -0.118 119.877 120.200 -0.341 0.000 2.340 77 E HA 0.347 4.698 4.350 0.000 0.000 0.273 77 E C 0.138 176.683 176.600 -0.091 0.000 0.891 77 E CA -0.535 55.803 56.400 -0.104 0.000 0.757 77 E CB 2.042 31.730 29.700 -0.019 0.000 1.231 77 E HN 0.642 nan 8.360 nan 0.000 0.439 78 A N 1.946 124.886 122.820 0.201 0.000 1.927 78 A HA -0.258 4.062 4.320 0.000 0.000 0.220 78 A C 1.423 179.069 177.584 0.103 0.000 1.185 78 A CA 2.115 54.307 52.037 0.259 0.000 0.639 78 A CB -0.414 18.731 19.000 0.242 0.000 0.820 78 A HN 0.615 nan 8.150 nan 0.000 0.451 79 D N -1.287 119.150 120.400 0.061 0.000 2.264 79 D HA -0.053 4.587 4.640 0.000 0.000 0.208 79 D C 1.768 178.078 176.300 0.017 0.000 0.966 79 D CA 1.768 55.791 54.000 0.038 0.000 0.864 79 D CB -0.032 40.788 40.800 0.033 0.000 0.933 79 D HN 0.652 nan 8.370 nan 0.000 0.499 80 T N -3.672 110.875 114.554 -0.012 0.000 3.058 80 T HA 0.127 4.477 4.350 0.000 0.000 0.278 80 T C 1.587 176.257 174.700 -0.051 0.000 0.974 80 T CA -0.122 61.967 62.100 -0.019 0.000 0.893 80 T CB 0.024 68.885 68.868 -0.011 0.000 1.138 80 T HN -0.066 nan 8.240 nan 0.000 0.529 81 V N 1.473 121.326 119.914 -0.101 0.000 2.407 81 V HA -0.024 4.096 4.120 0.000 0.000 0.248 81 V C 2.170 178.238 176.094 -0.044 0.000 1.055 81 V CA 1.650 63.853 62.300 -0.162 0.000 1.049 81 V CB -0.392 31.257 31.823 -0.291 0.000 0.662 81 V HN 0.501 nan 8.190 nan 0.000 0.455 82 L N 0.982 122.209 121.223 0.006 0.000 2.027 82 L HA 0.046 4.386 4.340 0.000 0.000 0.206 82 L C 2.538 179.442 176.870 0.057 0.000 1.074 82 L CA 2.575 57.437 54.840 0.036 0.000 0.745 82 L CB -1.263 40.818 42.059 0.037 0.000 0.898 82 L HN 0.322 nan 8.230 nan 0.000 0.433 83 A N -1.835 121.010 122.820 0.041 0.000 1.972 83 A HA -0.185 4.135 4.320 0.000 0.000 0.219 83 A C 2.219 179.882 177.584 0.131 0.000 1.169 83 A CA 2.135 54.213 52.037 0.069 0.000 0.635 83 A CB -1.083 17.939 19.000 0.037 0.000 0.810 83 A HN 0.517 nan 8.150 nan 0.000 0.446 84 T N 0.006 114.603 114.554 0.072 0.000 2.821 84 T HA -0.103 4.247 4.350 0.000 0.000 0.267 84 T C 1.786 176.526 174.700 0.067 0.000 1.046 84 T CA 1.394 63.531 62.100 0.062 0.000 1.139 84 T CB -0.286 68.566 68.868 -0.027 0.000 0.871 84 T HN 0.325 nan 8.240 nan 0.000 0.454 85 L N 0.475 121.730 121.223 0.054 0.000 2.093 85 L HA 0.031 4.371 4.340 0.000 0.000 0.208 85 L C 2.066 178.981 176.870 0.075 0.000 1.085 85 L CA 1.555 56.421 54.840 0.044 0.000 0.755 85 L CB -0.961 41.120 42.059 0.037 0.000 0.904 85 L HN 0.302 nan 8.230 nan 0.000 0.435 86 Y N 0.283 120.584 120.300 0.001 0.000 2.128 86 Y HA -0.267 4.282 4.550 -0.000 0.000 0.284 86 Y C 2.409 178.309 175.900 0.001 0.000 1.154 86 Y CA 2.218 60.315 58.100 -0.004 0.000 1.149 86 Y CB -0.500 37.962 38.460 0.004 0.000 0.976 86 Y HN 0.245 nan 8.280 nan 0.000 0.505 87 A N 0.381 123.329 122.820 0.213 0.000 1.933 87 A HA -0.124 4.196 4.320 0.000 0.000 0.218 87 A C 2.375 180.037 177.584 0.129 0.000 1.175 87 A CA 1.866 54.033 52.037 0.217 0.000 0.628 87 A CB -1.468 17.753 19.000 0.368 0.000 0.814 87 A HN 0.626 nan 8.150 nan 0.000 0.444 88 A N -0.332 122.529 122.820 0.068 0.000 1.930 88 A HA -0.109 4.211 4.320 0.000 0.000 0.217 88 A C 2.116 179.678 177.584 -0.037 0.000 1.175 88 A CA 1.879 53.937 52.037 0.035 0.000 0.627 88 A CB -0.366 18.629 19.000 -0.008 0.000 0.815 88 A HN 0.573 nan 8.150 nan 0.000 0.443 89 K N 0.052 120.385 120.400 -0.111 0.000 2.031 89 K HA -0.122 4.198 4.320 0.000 0.000 0.205 89 K C 2.141 178.583 176.600 -0.264 0.000 1.049 89 K CA 1.543 57.730 56.287 -0.166 0.000 0.939 89 K CB -0.208 32.183 32.500 -0.183 0.000 0.717 89 K HN 0.378 nan 8.250 nan 0.000 0.438 90 K N -0.332 119.811 120.400 -0.429 0.000 2.103 90 K HA -0.180 4.140 4.320 0.000 0.000 0.207 90 K C 0.995 177.191 176.600 -0.674 0.000 1.048 90 K CA 1.612 57.518 56.287 -0.635 0.000 0.930 90 K CB -0.056 31.913 32.500 -0.886 0.000 0.716 90 K HN 0.285 nan 8.250 nan 0.000 0.444 91 Y N 0.174 120.360 120.300 -0.191 0.000 2.485 91 Y HA 0.302 4.852 4.550 0.000 0.000 0.260 91 Y C -0.079 175.743 175.900 -0.130 0.000 1.173 91 Y CA -0.339 57.620 58.100 -0.235 0.000 1.252 91 Y CB 0.302 38.595 38.460 -0.279 0.000 1.123 91 Y HN -0.044 nan 8.280 nan 0.000 0.524 92 I N 0.425 120.980 120.570 -0.026 0.000 6.835 92 I HA -0.239 3.932 4.170 0.000 0.000 0.126 92 I C -1.253 174.890 176.117 0.043 0.000 1.824 92 I CA 0.057 61.350 61.300 -0.011 0.000 2.065 92 I CB -1.686 36.301 38.000 -0.022 0.000 3.539 92 I HN -0.174 nan 8.210 nan 0.000 0.178 93 V N 4.575 124.523 119.914 0.057 0.000 2.239 93 V HA 0.193 4.313 4.120 0.000 0.000 0.267 93 V C -0.837 175.270 176.094 0.021 0.000 1.056 93 V CA -0.735 61.616 62.300 0.085 0.000 0.830 93 V CB 0.948 32.857 31.823 0.142 0.000 1.090 93 V HN 0.217 nan 8.190 nan 0.000 0.459 94 P HA -0.015 nan 4.420 nan 0.000 0.227 94 P C 1.423 178.701 177.300 -0.037 0.000 1.161 94 P CA 0.986 64.078 63.100 -0.013 0.000 0.788 94 P CB 0.597 32.295 31.700 -0.004 0.000 0.822 95 A N 0.068 122.869 122.820 -0.033 0.000 1.930 95 A HA -0.120 4.200 4.320 0.000 0.000 0.217 95 A C 2.142 179.591 177.584 -0.226 0.000 1.175 95 A CA 1.154 53.144 52.037 -0.077 0.000 0.627 95 A CB -1.453 17.558 19.000 0.019 0.000 0.815 95 A HN 0.153 nan 8.150 nan 0.000 0.443 96 L N -0.340 120.673 121.223 -0.350 0.000 2.072 96 L HA 0.070 4.410 4.340 0.000 0.000 0.205 96 L C 2.675 179.433 176.870 -0.186 0.000 1.079 96 L CA 1.920 56.519 54.840 -0.402 0.000 0.752 96 L CB -0.925 40.877 42.059 -0.429 0.000 0.906 96 L HN 0.331 nan 8.230 nan 0.000 0.436 97 A N -0.222 122.530 122.820 -0.113 0.000 1.892 97 A HA -0.332 3.988 4.320 0.000 0.000 0.218 97 A C 2.476 180.031 177.584 -0.049 0.000 1.188 97 A CA 2.356 54.355 52.037 -0.063 0.000 0.631 97 A CB -0.756 18.217 19.000 -0.045 0.000 0.822 97 A HN 0.520 nan 8.150 nan 0.000 0.447 98 K N -0.473 119.896 120.400 -0.052 0.000 2.026 98 K HA -0.101 4.219 4.320 0.000 0.000 0.208 98 K C 2.158 178.747 176.600 -0.019 0.000 1.048 98 K CA 1.349 57.618 56.287 -0.029 0.000 0.929 98 K CB -0.368 32.115 32.500 -0.028 0.000 0.713 98 K HN 0.367 nan 8.250 nan 0.000 0.439 99 A N 0.828 123.619 122.820 -0.048 0.000 1.933 99 A HA -0.164 4.156 4.320 0.000 0.000 0.218 99 A C 2.420 180.020 177.584 0.027 0.000 1.175 99 A CA 1.637 53.662 52.037 -0.020 0.000 0.628 99 A CB -0.958 17.995 19.000 -0.078 0.000 0.814 99 A HN 0.582 nan 8.150 nan 0.000 0.444 100 C N -1.335 117.953 119.300 -0.020 0.000 2.429 100 C HA -0.053 4.407 4.460 0.000 0.000 0.277 100 C C 2.729 177.766 174.990 0.078 0.000 1.262 100 C CA 1.040 60.058 59.018 -0.000 0.000 1.733 100 C CB -1.219 26.498 27.740 -0.037 0.000 2.010 100 C HN 0.464 nan 8.230 nan 0.000 0.483 101 V N 1.913 121.857 119.914 0.049 0.000 2.358 101 V HA -0.172 3.948 4.120 0.000 0.000 0.246 101 V C 2.182 178.319 176.094 0.071 0.000 1.047 101 V CA 1.960 64.292 62.300 0.054 0.000 1.035 101 V CB -0.671 31.167 31.823 0.025 0.000 0.658 101 V HN 0.523 nan 8.190 nan 0.000 0.452 102 N N -0.135 118.607 118.700 0.069 0.000 2.120 102 N HA -0.169 4.571 4.740 0.000 0.000 0.188 102 N C 1.700 177.265 175.510 0.092 0.000 1.024 102 N CA 1.543 54.630 53.050 0.061 0.000 0.852 102 N CB -0.533 37.983 38.487 0.048 0.000 1.003 102 N HN 0.525 nan 8.380 nan 0.000 0.424 103 F N 1.513 121.454 119.950 -0.015 0.000 2.134 103 F HA -0.062 4.465 4.527 0.000 0.000 0.299 103 F C 2.081 177.879 175.800 -0.005 0.000 1.097 103 F CA 0.962 58.956 58.000 -0.010 0.000 1.264 103 F CB -0.103 38.890 39.000 -0.012 0.000 1.001 103 F HN -0.063 nan 8.300 nan 0.000 0.479 104 L N -0.084 121.302 121.223 0.271 0.000 2.046 104 L HA -0.211 4.129 4.340 0.000 0.000 0.208 104 L C 2.681 179.582 176.870 0.052 0.000 1.077 104 L CA 1.748 56.685 54.840 0.161 0.000 0.747 104 L CB -1.063 41.070 42.059 0.123 0.000 0.896 104 L HN 0.138 nan 8.230 nan 0.000 0.432 105 E N -0.126 120.093 120.200 0.032 0.000 2.118 105 E HA -0.213 4.137 4.350 0.000 0.000 0.195 105 E C 1.811 178.389 176.600 -0.038 0.000 0.992 105 E CA 1.624 58.023 56.400 -0.001 0.000 0.804 105 E CB -0.429 29.272 29.700 0.001 0.000 0.741 105 E HN 0.726 nan 8.360 nan 0.000 0.458 106 T N -1.727 112.777 114.554 -0.083 0.000 3.129 106 T HA 0.289 4.639 4.350 0.000 0.000 0.267 106 T C 0.468 175.045 174.700 -0.205 0.000 1.018 106 T CA 0.143 62.166 62.100 -0.129 0.000 0.903 106 T CB 0.119 68.907 68.868 -0.133 0.000 1.067 106 T HN 0.294 nan 8.240 nan 0.000 0.549 107 S N 1.044 116.619 115.700 -0.208 0.000 2.621 107 S HA 0.760 5.230 4.470 0.000 0.000 0.302 107 S C -0.143 174.398 174.600 -0.099 0.000 1.093 107 S CA -1.053 57.008 58.200 -0.232 0.000 1.017 107 S CB 1.675 64.663 63.200 -0.353 0.000 1.077 107 S HN 0.276 nan 8.310 nan 0.000 0.517 108 L N 0.000 121.178 121.223 -0.075 0.000 2.949 108 L HA 0.000 4.340 4.340 0.000 0.000 0.249 108 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 108 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502