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 3ofy_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 R N 1.245 121.746 120.500 0.002 0.000 2.148 3 R HA 0.088 4.428 4.340 0.000 0.000 0.223 3 R C 1.139 177.440 176.300 0.001 0.000 1.088 3 R CA 0.798 56.899 56.100 0.002 0.000 0.985 3 R CB -0.345 29.956 30.300 0.002 0.000 0.880 3 R HN 0.006 nan 8.270 nan 0.000 0.451 4 R N 1.690 122.191 120.500 0.002 0.000 2.546 4 R HA 0.210 4.550 4.340 0.000 0.000 0.266 4 R C -0.526 175.775 176.300 0.002 0.000 1.086 4 R CA -0.334 55.767 56.100 0.002 0.000 1.160 4 R CB 1.278 31.579 30.300 0.002 0.000 1.138 4 R HN 0.047 nan 8.270 nan 0.000 0.567 5 V N 2.338 122.253 119.914 0.002 0.000 2.546 5 V HA 0.307 4.427 4.120 0.000 0.000 0.260 5 V C 0.224 176.319 176.094 0.002 0.000 0.933 5 V CA -0.872 61.429 62.300 0.002 0.000 0.994 5 V CB -0.334 31.489 31.823 0.001 0.000 1.160 5 V HN 0.811 nan 8.190 nan 0.000 0.523 6 I N 1.074 121.645 120.570 0.002 0.000 2.692 6 I HA 0.595 4.765 4.170 0.000 0.000 0.284 6 I C 1.380 177.498 176.117 0.003 0.000 1.159 6 I CA 0.805 62.106 61.300 0.002 0.000 1.423 6 I CB 1.500 39.502 38.000 0.002 0.000 1.380 6 I HN 0.383 nan 8.210 nan 0.000 0.580 7 G N 4.689 113.491 108.800 0.003 0.000 2.424 7 G HA2 0.046 4.006 3.960 0.000 0.000 0.214 7 G HA3 0.046 4.006 3.960 0.000 0.000 0.214 7 G C 0.504 175.406 174.900 0.004 0.000 1.202 7 G CA 0.597 45.699 45.100 0.003 0.000 0.793 7 G HN 0.717 nan 8.290 nan 0.000 0.534 8 Q N -2.025 117.777 119.800 0.004 0.000 3.107 8 Q HA 0.100 4.440 4.340 0.000 0.000 0.319 8 Q C -0.413 175.589 176.000 0.004 0.000 0.868 8 Q CA -0.578 55.227 55.803 0.004 0.000 0.825 8 Q CB 0.649 29.390 28.738 0.006 0.000 1.553 8 Q HN 0.525 nan 8.270 nan 0.000 0.489 9 R N 0.532 121.035 120.500 0.004 0.000 2.221 9 R HA 0.673 5.013 4.340 0.000 0.000 0.157 9 R C -0.611 175.692 176.300 0.004 0.000 0.876 9 R CA -0.214 55.888 56.100 0.003 0.000 1.500 9 R CB 0.090 30.391 30.300 0.003 0.000 1.353 9 R HN 0.489 nan 8.270 nan 0.000 0.598 10 K N 0.588 120.991 120.400 0.004 0.000 2.370 10 K HA 0.241 4.561 4.320 0.000 0.000 0.315 10 K C -0.481 176.122 176.600 0.005 0.000 1.589 10 K CA -0.073 56.217 56.287 0.005 0.000 0.963 10 K CB -0.809 31.693 32.500 0.004 0.000 1.424 10 K HN 0.692 nan 8.250 nan 0.000 0.467 11 I N 0.228 120.802 120.570 0.007 0.000 2.662 11 I HA 0.514 4.684 4.170 0.000 0.000 0.291 11 I C 0.308 176.430 176.117 0.009 0.000 1.046 11 I CA -1.192 60.112 61.300 0.007 0.000 1.361 11 I CB 0.674 38.679 38.000 0.008 0.000 1.429 11 I HN 0.450 nan 8.210 nan 0.000 0.558 12 L N 4.210 125.437 121.223 0.007 0.000 2.397 12 L HA 0.619 4.959 4.340 0.000 0.000 0.271 12 L C -2.346 174.532 176.870 0.013 0.000 1.148 12 L CA -1.663 53.181 54.840 0.008 0.000 0.825 12 L CB -0.842 41.219 42.059 0.004 0.000 1.117 12 L HN 0.563 nan 8.230 nan 0.000 0.456 13 P HA -0.007 nan 4.420 nan 0.000 0.278 13 P C -0.489 176.831 177.300 0.034 0.000 1.270 13 P CA -0.310 62.808 63.100 0.030 0.000 0.800 13 P CB 0.443 32.160 31.700 0.027 0.000 1.142 14 D N 0.007 120.444 120.400 0.062 0.000 2.389 14 D HA 0.024 4.664 4.640 0.000 0.000 0.247 14 D C -1.131 175.199 176.300 0.049 0.000 1.128 14 D CA -1.651 52.388 54.000 0.065 0.000 0.884 14 D CB 0.619 41.504 40.800 0.143 0.000 1.194 14 D HN 0.106 nan 8.370 nan 0.000 0.441 15 P HA -0.161 nan 4.420 nan 0.000 0.214 15 P C 0.874 178.190 177.300 0.026 0.000 1.163 15 P CA 1.416 64.519 63.100 0.005 0.000 0.889 15 P CB 0.510 32.194 31.700 -0.026 0.000 0.790 16 K N -2.506 117.928 120.400 0.056 0.000 2.329 16 K HA 0.110 4.430 4.320 0.000 0.000 0.198 16 K C 2.154 178.843 176.600 0.149 0.000 1.085 16 K CA 0.268 56.612 56.287 0.095 0.000 0.961 16 K CB -0.344 32.228 32.500 0.121 0.000 0.971 16 K HN 0.101 nan 8.250 nan 0.000 0.502 17 F N 1.122 121.117 119.950 0.075 0.000 2.148 17 F HA 0.165 4.692 4.527 0.000 0.000 0.285 17 F C 0.610 176.427 175.800 0.029 0.000 1.092 17 F CA 1.589 59.636 58.000 0.079 0.000 1.218 17 F CB 0.484 39.572 39.000 0.147 0.000 1.059 17 F HN 0.194 nan 8.300 nan 0.000 0.490 18 G N 1.426 110.397 108.800 0.285 0.000 3.030 18 G HA2 0.009 3.969 3.960 0.000 0.000 0.233 18 G HA3 0.009 3.969 3.960 0.000 0.000 0.233 18 G C -0.641 174.413 174.900 0.256 0.000 1.091 18 G CA 0.093 45.274 45.100 0.135 0.000 1.113 18 G HN 0.547 nan 8.290 nan 0.000 0.556 19 S N -0.454 115.414 115.700 0.279 0.000 2.500 19 S HA 0.662 5.132 4.470 0.000 0.000 0.301 19 S C 1.234 175.879 174.600 0.076 0.000 1.092 19 S CA -0.379 57.933 58.200 0.188 0.000 1.030 19 S CB 1.253 64.501 63.200 0.081 0.000 1.031 19 S HN 0.294 nan 8.310 nan 0.000 0.483 20 E N 3.396 123.626 120.200 0.050 0.000 2.028 20 E HA -0.053 4.297 4.350 0.000 0.000 0.190 20 E C 1.798 178.415 176.600 0.030 0.000 0.984 20 E CA 1.092 57.512 56.400 0.034 0.000 0.800 20 E CB -0.406 29.311 29.700 0.027 0.000 0.758 20 E HN 0.594 nan 8.360 nan 0.000 0.448 21 L N 1.069 122.299 121.223 0.011 0.000 1.994 21 L HA -0.136 4.204 4.340 0.000 0.000 0.208 21 L C 2.662 179.579 176.870 0.079 0.000 1.071 21 L CA 1.224 56.082 54.840 0.031 0.000 0.745 21 L CB -0.959 41.095 42.059 -0.008 0.000 0.892 21 L HN 0.116 nan 8.230 nan 0.000 0.431 22 L N -0.707 120.510 121.223 -0.011 0.000 2.191 22 L HA -0.193 4.147 4.340 0.000 0.000 0.212 22 L C 2.516 179.458 176.870 0.121 0.000 1.103 22 L CA 1.325 56.212 54.840 0.079 0.000 0.769 22 L CB -0.327 41.659 42.059 -0.121 0.000 0.908 22 L HN 0.263 nan 8.230 nan 0.000 0.438 23 A N 0.005 122.864 122.820 0.065 0.000 1.948 23 A HA -0.289 4.031 4.320 0.000 0.000 0.220 23 A C 2.364 179.980 177.584 0.052 0.000 1.177 23 A CA 2.171 54.238 52.037 0.051 0.000 0.636 23 A CB -0.409 18.615 19.000 0.040 0.000 0.815 23 A HN 0.526 nan 8.150 nan 0.000 0.449 24 K N -2.443 118.001 120.400 0.074 0.000 2.358 24 K HA 0.210 4.530 4.320 0.000 0.000 0.200 24 K C 1.142 177.794 176.600 0.087 0.000 1.030 24 K CA -0.071 56.250 56.287 0.057 0.000 1.097 24 K CB -0.006 32.520 32.500 0.045 0.000 0.862 24 K HN 0.384 nan 8.250 nan 0.000 0.534 25 F N 0.710 120.654 119.950 -0.009 0.000 2.270 25 F HA -0.089 4.438 4.527 0.000 0.000 0.295 25 F C 1.556 177.361 175.800 0.009 0.000 1.087 25 F CA 0.922 58.930 58.000 0.013 0.000 1.365 25 F CB 0.102 39.123 39.000 0.035 0.000 1.056 25 F HN -0.116 nan 8.300 nan 0.000 0.506 26 V N -0.864 119.077 119.914 0.045 0.000 2.427 26 V HA -0.204 3.916 4.120 0.000 0.000 0.248 26 V C 1.844 177.871 176.094 -0.110 0.000 1.051 26 V CA 2.167 64.439 62.300 -0.047 0.000 1.048 26 V CB -1.173 30.654 31.823 0.007 0.000 0.666 26 V HN 0.262 nan 8.190 nan 0.000 0.456 27 N N 0.674 119.327 118.700 -0.078 0.000 2.250 27 N HA 0.066 4.806 4.740 0.000 0.000 0.181 27 N C 1.777 177.220 175.510 -0.113 0.000 1.017 27 N CA 1.383 54.388 53.050 -0.076 0.000 0.866 27 N CB -0.410 38.052 38.487 -0.042 0.000 0.985 27 N HN 0.362 nan 8.380 nan 0.000 0.429 28 I N 0.816 121.293 120.570 -0.154 0.000 2.145 28 I HA -0.250 3.920 4.170 0.000 0.000 0.244 28 I C 1.967 177.956 176.117 -0.214 0.000 1.075 28 I CA 0.928 62.115 61.300 -0.189 0.000 1.332 28 I CB -0.826 37.022 38.000 -0.253 0.000 1.033 28 I HN 0.165 nan 8.210 nan 0.000 0.410 29 L N 0.119 121.164 121.223 -0.297 0.000 1.842 29 L HA -0.104 4.236 4.340 0.000 0.000 0.229 29 L C 1.510 178.302 176.870 -0.130 0.000 1.096 29 L CA 1.261 55.967 54.840 -0.223 0.000 0.859 29 L CB -0.481 41.432 42.059 -0.243 0.000 0.897 29 L HN 0.258 nan 8.230 nan 0.000 0.445 30 M N -2.052 117.484 119.600 -0.106 0.000 7.319 30 M HA -0.257 4.223 4.480 0.000 0.000 0.269 30 M C -0.234 176.035 176.300 -0.052 0.000 0.480 30 M CA 1.700 56.959 55.300 -0.069 0.000 1.311 30 M CB -0.912 31.650 32.600 -0.063 0.000 0.421 30 M HN 0.511 nan 8.290 nan 0.000 0.238 31 V N -0.440 119.450 119.914 -0.039 0.000 2.771 31 V HA 0.089 4.209 4.120 0.000 0.000 0.278 31 V C -1.382 174.699 176.094 -0.022 0.000 1.883 31 V CA 0.411 62.694 62.300 -0.029 0.000 0.867 31 V CB 1.513 33.321 31.823 -0.025 0.000 1.359 31 V HN 1.067 nan 8.190 nan 0.000 0.389 32 D N 2.356 122.746 120.400 -0.017 0.000 2.792 32 D HA -0.147 4.493 4.640 0.000 0.000 0.231 32 D C 1.027 177.318 176.300 -0.015 0.000 1.160 32 D CA 2.540 56.532 54.000 -0.014 0.000 0.697 32 D CB -1.404 39.389 40.800 -0.012 0.000 1.070 32 D HN 2.105 nan 8.370 nan 0.000 0.426 33 G N -0.114 108.676 108.800 -0.017 0.000 2.416 33 G HA2 -0.397 3.563 3.960 0.000 0.000 0.301 33 G HA3 -0.397 3.563 3.960 0.000 0.000 0.301 33 G C 0.148 175.037 174.900 -0.018 0.000 0.985 33 G CA 0.834 45.924 45.100 -0.017 0.000 0.934 33 G HN 0.493 nan 8.290 nan 0.000 0.513 34 K N -0.009 120.379 120.400 -0.020 0.000 2.432 34 K HA 0.262 4.582 4.320 0.000 0.000 0.226 34 K C 0.382 176.968 176.600 -0.024 0.000 1.057 34 K CA -0.494 55.782 56.287 -0.019 0.000 1.034 34 K CB 0.999 33.489 32.500 -0.016 0.000 1.561 34 K HN 0.194 nan 8.250 nan 0.000 0.492 35 K N 1.982 122.367 120.400 -0.025 0.000 2.150 35 K HA 0.085 4.405 4.320 0.000 0.000 0.261 35 K C 0.058 176.640 176.600 -0.030 0.000 1.127 35 K CA 0.074 56.343 56.287 -0.030 0.000 0.989 35 K CB 0.292 32.774 32.500 -0.030 0.000 1.475 35 K HN 0.464 nan 8.250 nan 0.000 0.391 36 S N 0.872 116.555 115.700 -0.029 0.000 4.026 36 S HA -0.044 4.426 4.470 0.000 0.000 0.198 36 S C 0.979 175.564 174.600 -0.025 0.000 1.069 36 S CA 0.018 58.200 58.200 -0.029 0.000 1.200 36 S CB 0.037 63.224 63.200 -0.022 0.000 1.385 36 S HN 0.499 nan 8.310 nan 0.000 0.449 37 T N 2.199 116.742 114.554 -0.019 0.000 3.113 37 T HA 0.306 4.656 4.350 0.000 0.000 0.263 37 T C 1.660 176.352 174.700 -0.014 0.000 1.143 37 T CA 1.053 63.146 62.100 -0.013 0.000 1.090 37 T CB -0.128 68.734 68.868 -0.010 0.000 0.922 37 T HN 0.523 nan 8.240 nan 0.000 0.521 38 A N 1.847 124.653 122.820 -0.025 0.000 1.935 38 A HA 0.050 4.370 4.320 0.000 0.000 0.214 38 A C 2.009 179.580 177.584 -0.022 0.000 1.178 38 A CA 0.632 52.650 52.037 -0.031 0.000 0.640 38 A CB -0.144 18.826 19.000 -0.049 0.000 0.825 38 A HN 0.486 nan 8.150 nan 0.000 0.447 39 E N 0.175 120.355 120.200 -0.034 0.000 2.489 39 E HA 0.061 4.411 4.350 0.000 0.000 0.193 39 E C 1.258 177.839 176.600 -0.031 0.000 1.057 39 E CA 0.337 56.706 56.400 -0.052 0.000 0.866 39 E CB 0.134 29.773 29.700 -0.102 0.000 0.916 39 E HN 0.476 nan 8.360 nan 0.000 0.500 40 S N 0.497 116.192 115.700 -0.008 0.000 2.501 40 S HA 0.123 4.593 4.470 0.000 0.000 0.220 40 S C 1.465 176.086 174.600 0.034 0.000 0.997 40 S CA 0.335 58.541 58.200 0.011 0.000 0.919 40 S CB 0.246 63.450 63.200 0.006 0.000 0.778 40 S HN 0.251 nan 8.310 nan 0.000 0.523 41 I N 1.405 121.998 120.570 0.038 0.000 3.914 41 I HA 0.216 4.386 4.170 0.000 0.000 0.333 41 I C -0.592 175.589 176.117 0.106 0.000 1.449 41 I CA 0.113 61.449 61.300 0.060 0.000 1.135 41 I CB 0.483 38.508 38.000 0.042 0.000 1.073 41 I HN -0.008 nan 8.210 nan 0.000 0.401 42 V N -0.357 119.628 119.914 0.118 0.000 2.823 42 V HA 0.349 4.469 4.120 0.000 0.000 0.312 42 V C 0.192 176.468 176.094 0.303 0.000 1.072 42 V CA -0.442 61.980 62.300 0.203 0.000 0.937 42 V CB 1.698 33.628 31.823 0.179 0.000 1.013 42 V HN 0.396 nan 8.190 nan 0.000 0.430 43 Y N 1.276 121.585 120.300 0.015 0.000 4.929 43 Y HA -0.330 4.220 4.550 0.000 0.000 0.253 43 Y C 1.820 177.728 175.900 0.013 0.000 0.946 43 Y CA 1.058 59.160 58.100 0.003 0.000 1.905 43 Y CB -1.169 37.293 38.460 0.004 0.000 1.400 43 Y HN 0.678 nan 8.280 nan 0.000 0.531 44 S N -1.259 114.540 115.700 0.164 0.000 2.727 44 S HA 0.463 4.933 4.470 0.000 0.000 0.249 44 S C 1.358 176.003 174.600 0.075 0.000 1.079 44 S CA 0.393 58.651 58.200 0.097 0.000 0.912 44 S CB 0.254 63.505 63.200 0.084 0.000 0.861 44 S HN 0.393 nan 8.310 nan 0.000 0.484 45 A N 0.858 123.733 122.820 0.092 0.000 2.387 45 A HA 0.472 4.792 4.320 0.000 0.000 0.234 45 A C 1.343 178.978 177.584 0.085 0.000 1.253 45 A CA 0.044 52.131 52.037 0.082 0.000 0.894 45 A CB -0.197 18.858 19.000 0.092 0.000 0.963 45 A HN 0.508 nan 8.150 nan 0.000 0.508 46 L N -1.721 119.549 121.223 0.077 0.000 2.638 46 L HA 0.343 4.683 4.340 0.000 0.000 0.232 46 L C 0.771 177.640 176.870 -0.002 0.000 1.099 46 L CA 1.025 55.892 54.840 0.045 0.000 0.883 46 L CB 0.143 42.214 42.059 0.019 0.000 1.136 46 L HN 0.158 nan 8.230 nan 0.000 0.492 47 E N -0.411 119.790 120.200 0.003 0.000 2.437 47 E HA 0.174 4.524 4.350 0.000 0.000 0.189 47 E C 0.178 176.780 176.600 0.002 0.000 1.054 47 E CA 0.308 56.702 56.400 -0.011 0.000 0.874 47 E CB 0.127 29.823 29.700 -0.008 0.000 1.011 47 E HN 0.414 nan 8.360 nan 0.000 0.474 48 T N 0.493 115.055 114.554 0.012 0.000 3.393 48 T HA 0.190 4.540 4.350 0.000 0.000 0.298 48 T C 0.667 175.375 174.700 0.013 0.000 1.004 48 T CA -0.229 61.879 62.100 0.013 0.000 0.956 48 T CB 0.359 69.238 68.868 0.019 0.000 1.182 48 T HN 0.036 nan 8.240 nan 0.000 0.497 49 L N 0.067 121.297 121.223 0.011 0.000 3.689 49 L HA 0.561 4.901 4.340 0.000 0.000 0.344 49 L C 1.383 178.255 176.870 0.004 0.000 1.221 49 L CA 0.334 55.181 54.840 0.010 0.000 1.171 49 L CB -0.340 41.730 42.059 0.020 0.000 1.540 49 L HN 0.217 nan 8.230 nan 0.000 0.631 50 A N 0.341 123.160 122.820 -0.003 0.000 1.943 50 A HA -0.090 4.230 4.320 0.000 0.000 0.213 50 A C 1.860 179.439 177.584 -0.008 0.000 1.181 50 A CA 1.173 53.203 52.037 -0.010 0.000 0.653 50 A CB -0.020 18.965 19.000 -0.025 0.000 0.833 50 A HN 0.634 nan 8.150 nan 0.000 0.451 51 Q N -1.117 118.680 119.800 -0.006 0.000 2.392 51 Q HA 0.198 4.538 4.340 0.000 0.000 0.219 51 Q C 1.648 177.647 176.000 -0.003 0.000 0.895 51 Q CA -0.220 55.580 55.803 -0.005 0.000 0.929 51 Q CB 0.016 28.751 28.738 -0.005 0.000 1.077 51 Q HN 0.511 nan 8.270 nan 0.000 0.532 52 R N 0.955 121.455 120.500 -0.001 0.000 1.240 52 R HA 0.046 4.386 4.340 0.000 0.000 0.091 52 R C 1.794 178.093 176.300 -0.001 0.000 0.586 52 R CA 1.255 57.355 56.100 -0.000 0.000 1.956 52 R CB -0.669 29.632 30.300 0.001 0.000 0.524 52 R HN 0.078 nan 8.270 nan 0.000 0.749 53 S N 0.171 115.870 115.700 -0.002 0.000 2.671 53 S HA 0.140 4.610 4.470 0.000 0.000 0.220 53 S C 0.198 174.796 174.600 -0.004 0.000 0.951 53 S CA -0.077 58.121 58.200 -0.003 0.000 0.932 53 S CB -0.275 62.922 63.200 -0.005 0.000 0.777 53 S HN 0.499 nan 8.310 nan 0.000 0.508 54 G N 0.724 109.523 108.800 -0.003 0.000 2.410 54 G HA2 0.573 4.533 3.960 0.000 0.000 0.330 54 G HA3 0.573 4.533 3.960 0.000 0.000 0.330 54 G C -1.225 173.674 174.900 -0.002 0.000 1.142 54 G CA -0.851 44.248 45.100 -0.002 0.000 0.902 54 G HN 0.294 nan 8.290 nan 0.000 0.491 55 K N 1.242 121.642 120.400 -0.000 0.000 2.533 55 K HA 0.615 4.935 4.320 0.000 0.000 0.207 55 K C 0.212 176.811 176.600 -0.001 0.000 1.052 55 K CA -0.344 55.943 56.287 -0.001 0.000 1.030 55 K CB 0.904 33.404 32.500 0.001 0.000 1.522 55 K HN 0.707 nan 8.250 nan 0.000 0.543 56 S N 0.750 116.447 115.700 -0.005 0.000 3.756 56 S HA -0.205 4.265 4.470 0.000 0.000 0.640 56 S C 0.159 174.751 174.600 -0.012 0.000 2.059 56 S CA 0.430 58.624 58.200 -0.008 0.000 2.224 56 S CB -0.240 62.957 63.200 -0.004 0.000 0.327 56 S HN 0.679 nan 8.310 nan 0.000 1.789 57 E N 0.554 120.743 120.200 -0.018 0.000 2.496 57 E HA 0.271 4.621 4.350 0.000 0.000 0.200 57 E C 0.887 177.479 176.600 -0.014 0.000 1.016 57 E CA 0.234 56.615 56.400 -0.031 0.000 0.962 57 E CB 0.008 29.674 29.700 -0.056 0.000 1.071 57 E HN 0.491 nan 8.360 nan 0.000 0.457 58 L N -0.969 120.254 121.223 0.000 0.000 2.675 58 L HA 0.189 4.529 4.340 0.000 0.000 0.238 58 L C 1.054 177.930 176.870 0.010 0.000 1.155 58 L CA 0.940 55.787 54.840 0.011 0.000 0.881 58 L CB -0.954 41.112 42.059 0.011 0.000 1.008 58 L HN 0.165 nan 8.230 nan 0.000 0.443 59 E N -1.708 118.493 120.200 0.001 0.000 2.597 59 E HA 0.386 4.736 4.350 0.000 0.000 0.256 59 E C 1.326 177.928 176.600 0.004 0.000 1.120 59 E CA 0.327 56.731 56.400 0.007 0.000 1.824 59 E CB -0.433 29.283 29.700 0.027 0.000 3.035 59 E HN -0.041 nan 8.360 nan 0.000 1.045 60 A N 0.187 123.024 122.820 0.027 0.000 4.414 60 A HA -0.291 4.029 4.320 0.000 0.000 0.259 60 A C 1.253 179.029 177.584 0.320 0.000 0.774 60 A CA 2.126 54.209 52.037 0.078 0.000 1.184 60 A CB -2.301 16.662 19.000 -0.061 0.000 1.070 60 A HN 0.515 nan 8.150 nan 0.000 0.747 61 F N -2.300 117.578 119.950 -0.120 0.000 2.754 61 F HA 0.219 4.746 4.527 0.000 0.000 0.316 61 F C 1.418 177.170 175.800 -0.080 0.000 0.959 61 F CA 0.289 58.212 58.000 -0.129 0.000 1.148 61 F CB 0.550 39.433 39.000 -0.194 0.000 0.951 61 F HN 0.140 nan 8.300 nan 0.000 0.625 62 E N 0.835 121.102 120.200 0.112 0.000 2.381 62 E HA -0.040 4.310 4.350 0.000 0.000 0.198 62 E C 1.313 177.923 176.600 0.018 0.000 1.204 62 E CA 0.192 56.623 56.400 0.052 0.000 0.998 62 E CB -0.079 29.647 29.700 0.043 0.000 1.080 62 E HN 0.199 nan 8.360 nan 0.000 0.481 63 V N -0.816 119.095 119.914 -0.004 0.000 2.795 63 V HA 0.086 4.206 4.120 0.000 0.000 0.243 63 V C 1.566 177.639 176.094 -0.033 0.000 1.069 63 V CA 1.284 63.573 62.300 -0.018 0.000 1.089 63 V CB 0.427 32.235 31.823 -0.024 0.000 0.756 63 V HN 0.322 nan 8.190 nan 0.000 0.471 64 A N -1.183 121.595 122.820 -0.069 0.000 2.460 64 A HA 0.420 4.740 4.320 0.000 0.000 0.258 64 A C 1.544 179.097 177.584 -0.052 0.000 1.300 64 A CA 0.135 52.127 52.037 -0.075 0.000 0.913 64 A CB 0.064 18.984 19.000 -0.133 0.000 1.031 64 A HN 0.431 nan 8.150 nan 0.000 0.512 65 L N -2.149 119.060 121.223 -0.023 0.000 2.609 65 L HA 0.266 4.606 4.340 0.000 0.000 0.230 65 L C 1.651 178.535 176.870 0.024 0.000 1.064 65 L CA 0.509 55.353 54.840 0.007 0.000 0.873 65 L CB 0.486 42.559 42.059 0.024 0.000 1.139 65 L HN 0.289 nan 8.230 nan 0.000 0.490 66 E N -0.094 120.117 120.200 0.018 0.000 2.442 66 E HA 0.006 4.356 4.350 0.000 0.000 0.195 66 E C 1.146 177.758 176.600 0.020 0.000 1.030 66 E CA 0.490 56.904 56.400 0.023 0.000 0.869 66 E CB 0.280 29.991 29.700 0.018 0.000 0.857 66 E HN 0.528 nan 8.360 nan 0.000 0.505 67 N N -1.101 117.606 118.700 0.011 0.000 2.622 67 N HA 0.042 4.782 4.740 0.000 0.000 0.213 67 N C -0.095 175.422 175.510 0.012 0.000 1.037 67 N CA 0.171 53.222 53.050 0.002 0.000 0.999 67 N CB 0.720 39.201 38.487 -0.009 0.000 1.342 67 N HN -0.141 nan 8.380 nan 0.000 0.465 68 V N 3.106 123.037 119.914 0.027 0.000 1.935 68 V HA 0.093 4.213 4.120 0.000 0.000 0.262 68 V C 0.074 176.234 176.094 0.109 0.000 1.726 68 V CA 0.270 62.617 62.300 0.077 0.000 1.656 68 V CB -1.232 30.647 31.823 0.093 0.000 1.532 68 V HN 0.218 nan 8.190 nan 0.000 0.509 69 R N 4.331 124.894 120.500 0.105 0.000 2.198 69 R HA 0.395 4.735 4.340 0.000 0.000 0.339 69 R C -2.734 173.676 176.300 0.183 0.000 1.020 69 R CA -1.888 54.285 56.100 0.122 0.000 0.864 69 R CB 0.831 31.191 30.300 0.101 0.000 1.105 69 R HN 0.153 nan 8.270 nan 0.000 0.463 70 P HA 0.094 nan 4.420 nan 0.000 0.249 70 P C -0.365 177.016 177.300 0.136 0.000 1.737 70 P CA 0.098 63.321 63.100 0.205 0.000 1.128 70 P CB 1.055 32.873 31.700 0.197 0.000 1.942 71 T N 0.443 115.076 114.554 0.132 0.000 3.034 71 T HA 0.124 4.474 4.350 0.000 0.000 0.248 71 T C 0.379 175.088 174.700 0.015 0.000 1.040 71 T CA 0.457 62.598 62.100 0.069 0.000 1.107 71 T CB 0.317 69.226 68.868 0.067 0.000 0.932 71 T HN -0.060 nan 8.240 nan 0.000 0.474 72 V N 2.549 122.454 119.914 -0.016 0.000 2.409 72 V HA 0.501 4.621 4.120 0.000 0.000 0.290 72 V C -0.539 175.543 176.094 -0.020 0.000 1.017 72 V CA -1.112 61.140 62.300 -0.080 0.000 0.841 72 V CB 1.450 33.121 31.823 -0.253 0.000 1.003 72 V HN 0.327 nan 8.190 nan 0.000 0.426 73 E N 3.557 123.758 120.200 0.003 0.000 2.191 73 E HA 0.572 4.922 4.350 0.000 0.000 0.278 73 E C -0.312 176.286 176.600 -0.004 0.000 0.972 73 E CA -0.661 55.755 56.400 0.027 0.000 0.804 73 E CB 2.189 31.919 29.700 0.051 0.000 1.110 73 E HN 0.656 nan 8.360 nan 0.000 0.394 74 V N 1.734 121.645 119.914 -0.004 0.000 2.811 74 V HA 0.472 4.592 4.120 0.000 0.000 0.302 74 V C -0.205 175.871 176.094 -0.030 0.000 1.063 74 V CA -0.381 61.905 62.300 -0.022 0.000 1.088 74 V CB 1.154 32.966 31.823 -0.019 0.000 0.982 74 V HN 0.693 nan 8.190 nan 0.000 0.485 75 K N 2.601 122.965 120.400 -0.060 0.000 2.509 75 K HA 0.752 5.072 4.320 0.000 0.000 0.266 75 K C -0.901 175.648 176.600 -0.086 0.000 0.987 75 K CA 0.149 56.396 56.287 -0.067 0.000 0.868 75 K CB 2.436 34.886 32.500 -0.084 0.000 1.421 75 K HN 1.224 nan 8.250 nan 0.000 0.444 76 S N 2.349 118.013 115.700 -0.061 0.000 2.721 76 S HA 0.635 5.105 4.470 0.000 0.000 0.264 76 S C -1.070 173.515 174.600 -0.025 0.000 1.161 76 S CA -1.018 57.156 58.200 -0.042 0.000 1.113 76 S CB 0.888 64.083 63.200 -0.008 0.000 1.079 76 S HN 0.456 nan 8.310 nan 0.000 0.479 77 R N 2.388 122.870 120.500 -0.030 0.000 2.515 77 R HA 0.436 4.776 4.340 0.000 0.000 0.291 77 R C -0.945 175.404 176.300 0.081 0.000 1.046 77 R CA -0.395 55.705 56.100 -0.000 0.000 0.914 77 R CB 1.940 32.213 30.300 -0.045 0.000 1.191 77 R HN 0.879 nan 8.270 nan 0.000 0.435 78 R N 2.163 122.739 120.500 0.127 0.000 2.589 78 R HA 0.533 4.873 4.340 0.000 0.000 0.293 78 R C -0.971 175.443 176.300 0.191 0.000 0.963 78 R CA -0.434 55.813 56.100 0.245 0.000 0.905 78 R CB 1.571 31.962 30.300 0.152 0.000 1.144 78 R HN 0.273 nan 8.270 nan 0.000 0.459 79 V N -0.104 119.984 119.914 0.290 0.000 2.380 79 V HA 0.681 4.801 4.120 0.000 0.000 0.272 79 V C 0.184 176.382 176.094 0.173 0.000 1.011 79 V CA 0.060 62.463 62.300 0.172 0.000 0.826 79 V CB 0.712 32.601 31.823 0.110 0.000 1.040 79 V HN 1.071 nan 8.190 nan 0.000 0.441 80 G N 2.193 111.056 108.800 0.104 0.000 2.797 80 G HA2 0.376 4.336 3.960 0.000 0.000 0.192 80 G HA3 0.376 4.336 3.960 0.000 0.000 0.192 80 G C 0.806 175.728 174.900 0.036 0.000 1.101 80 G CA -0.097 45.045 45.100 0.070 0.000 0.930 80 G HN 2.533 nan 8.290 nan 0.000 0.512 81 G N -1.018 107.795 108.800 0.021 0.000 2.323 81 G HA2 0.059 4.019 3.960 0.000 0.000 0.292 81 G HA3 0.059 4.019 3.960 0.000 0.000 0.292 81 G C 0.443 175.314 174.900 -0.047 0.000 1.040 81 G CA 1.055 46.151 45.100 -0.007 0.000 0.942 81 G HN 1.703 nan 8.290 nan 0.000 0.506 82 S N -1.151 114.511 115.700 -0.062 0.000 2.621 82 S HA 0.704 5.174 4.470 0.000 0.000 0.302 82 S C 1.004 175.506 174.600 -0.164 0.000 1.093 82 S CA -0.007 58.059 58.200 -0.222 0.000 1.017 82 S CB 1.685 64.603 63.200 -0.469 0.000 1.077 82 S HN 0.867 nan 8.310 nan 0.000 0.517 83 T N -0.761 113.656 114.554 -0.228 0.000 3.287 83 T HA 0.309 4.659 4.350 0.000 0.000 0.253 83 T C -0.104 174.610 174.700 0.024 0.000 0.975 83 T CA -0.301 61.753 62.100 -0.078 0.000 0.912 83 T CB -0.914 67.920 68.868 -0.057 0.000 1.071 83 T HN 0.487 nan 8.240 nan 0.000 0.578 84 Y N 1.791 122.160 120.300 0.114 0.000 2.597 84 Y HA 0.164 4.714 4.550 0.000 0.000 0.336 84 Y C 1.213 177.118 175.900 0.007 0.000 1.216 84 Y CA -0.399 57.792 58.100 0.151 0.000 1.463 84 Y CB 0.540 39.051 38.460 0.085 0.000 1.303 84 Y HN 0.210 nan 8.280 nan 0.000 0.576 85 Q N 3.017 122.852 119.800 0.059 0.000 3.300 85 Q HA 0.215 4.555 4.340 0.000 0.000 0.271 85 Q C -1.474 174.103 176.000 -0.705 0.000 0.926 85 Q CA -0.291 55.403 55.803 -0.183 0.000 0.788 85 Q CB 1.269 30.024 28.738 0.028 0.000 1.385 85 Q HN 0.428 nan 8.270 nan 0.000 0.424 86 V N 3.281 122.771 119.914 -0.707 0.000 2.427 86 V HA 0.210 4.330 4.120 0.000 0.000 0.268 86 V C -1.702 174.163 176.094 -0.381 0.000 1.046 86 V CA -1.270 60.557 62.300 -0.789 0.000 0.970 86 V CB 0.211 31.696 31.823 -0.564 0.000 1.001 86 V HN 0.337 nan 8.190 nan 0.000 0.476 87 P HA 0.223 nan 4.420 nan 0.000 0.268 87 P C -0.305 176.934 177.300 -0.102 0.000 1.208 87 P CA 0.386 63.403 63.100 -0.139 0.000 0.777 87 P CB 1.866 33.520 31.700 -0.078 0.000 0.875 88 V N 1.021 120.894 119.914 -0.068 0.000 3.065 88 V HA 0.374 4.494 4.120 0.000 0.000 0.312 88 V C -0.728 175.347 176.094 -0.032 0.000 1.412 88 V CA -0.451 61.819 62.300 -0.048 0.000 1.039 88 V CB 2.081 33.878 31.823 -0.044 0.000 1.077 88 V HN 0.574 nan 8.190 nan 0.000 0.473 89 E N -0.245 119.944 120.200 -0.019 0.000 2.549 89 E HA 0.834 5.184 4.350 0.000 0.000 0.200 89 E C -0.981 175.624 176.600 0.009 0.000 0.732 89 E CA 0.138 56.534 56.400 -0.007 0.000 0.987 89 E CB 1.256 30.950 29.700 -0.010 0.000 1.810 89 E HN 0.989 nan 8.360 nan 0.000 0.377 90 V N -3.211 116.713 119.914 0.016 0.000 3.156 90 V HA 0.659 4.779 4.120 0.000 0.000 0.306 90 V C -0.903 175.203 176.094 0.021 0.000 1.468 90 V CA -1.129 61.185 62.300 0.024 0.000 1.047 90 V CB 1.788 33.636 31.823 0.042 0.000 1.078 90 V HN 0.530 nan 8.190 nan 0.000 0.468 91 R N -0.282 120.231 120.500 0.022 0.000 2.939 91 R HA 0.560 4.900 4.340 0.000 0.000 0.254 91 R C -2.119 174.194 176.300 0.022 0.000 1.123 91 R CA -1.998 54.113 56.100 0.019 0.000 1.020 91 R CB 2.153 32.462 30.300 0.014 0.000 1.206 91 R HN 0.540 nan 8.270 nan 0.000 0.491 92 P HA -0.199 nan 4.420 nan 0.000 0.218 92 P C 1.192 178.504 177.300 0.020 0.000 1.147 92 P CA 0.948 64.061 63.100 0.021 0.000 0.827 92 P CB 0.166 31.877 31.700 0.018 0.000 0.778 93 V N 0.212 120.136 119.914 0.017 0.000 2.220 93 V HA -0.281 3.839 4.120 0.000 0.000 0.246 93 V C 2.457 178.558 176.094 0.012 0.000 1.049 93 V CA 2.112 64.420 62.300 0.014 0.000 1.003 93 V CB -0.901 30.930 31.823 0.013 0.000 0.634 93 V HN 0.148 nan 8.190 nan 0.000 0.444 94 R N -0.672 119.839 120.500 0.018 0.000 2.127 94 R HA 0.037 4.377 4.340 0.000 0.000 0.217 94 R C 2.383 178.697 176.300 0.023 0.000 1.074 94 R CA 0.335 56.446 56.100 0.018 0.000 0.991 94 R CB -0.381 29.945 30.300 0.042 0.000 0.895 94 R HN 0.384 nan 8.270 nan 0.000 0.450 95 R N 0.930 121.451 120.500 0.034 0.000 2.174 95 R HA -0.135 4.205 4.340 0.000 0.000 0.253 95 R C 1.166 177.482 176.300 0.027 0.000 1.165 95 R CA 1.449 57.574 56.100 0.042 0.000 0.984 95 R CB -0.188 30.135 30.300 0.038 0.000 0.873 95 R HN 0.399 nan 8.270 nan 0.000 0.456 96 N N -0.749 117.958 118.700 0.013 0.000 2.684 96 N HA 0.038 4.778 4.740 0.000 0.000 0.220 96 N C 1.429 176.925 175.510 -0.022 0.000 1.037 96 N CA 0.827 53.882 53.050 0.009 0.000 0.975 96 N CB -0.399 38.105 38.487 0.027 0.000 1.426 96 N HN 0.054 nan 8.380 nan 0.000 0.450 97 A N 1.229 124.035 122.820 -0.024 0.000 2.259 97 A HA 0.051 4.371 4.320 0.000 0.000 0.212 97 A C 2.030 179.521 177.584 -0.156 0.000 1.178 97 A CA 0.654 52.662 52.037 -0.048 0.000 0.734 97 A CB -0.643 18.342 19.000 -0.025 0.000 0.774 97 A HN 0.177 nan 8.150 nan 0.000 0.481 98 L N -1.836 119.251 121.223 -0.226 0.000 2.221 98 L HA 0.011 4.351 4.340 0.000 0.000 0.202 98 L C 3.004 179.259 176.870 -1.026 0.000 1.074 98 L CA 0.677 55.203 54.840 -0.523 0.000 0.795 98 L CB -0.615 41.277 42.059 -0.279 0.000 0.960 98 L HN 0.402 nan 8.230 nan 0.000 0.458 99 A N 1.661 124.136 122.820 -0.573 0.000 1.863 99 A HA -0.299 4.021 4.320 0.000 0.000 0.218 99 A C 2.258 179.587 177.584 -0.424 0.000 1.233 99 A CA 2.631 54.407 52.037 -0.435 0.000 0.655 99 A CB -0.753 18.162 19.000 -0.141 0.000 0.839 99 A HN 0.493 nan 8.150 nan 0.000 0.454 100 M N -2.017 117.455 119.600 -0.214 0.000 2.446 100 M HA -0.017 4.463 4.480 0.000 0.000 0.263 100 M C 1.677 177.834 176.300 -0.239 0.000 1.066 100 M CA 2.185 57.428 55.300 -0.096 0.000 1.087 100 M CB -1.015 31.662 32.600 0.130 0.000 1.406 100 M HN 0.256 nan 8.290 nan 0.000 0.459 101 R N 0.724 120.934 120.500 -0.483 0.000 2.241 101 R HA -0.085 4.255 4.340 0.000 0.000 0.224 101 R C 1.235 177.352 176.300 -0.306 0.000 1.101 101 R CA 1.670 57.488 56.100 -0.470 0.000 0.995 101 R CB -0.209 29.716 30.300 -0.626 0.000 0.870 101 R HN 0.705 nan 8.270 nan 0.000 0.463 102 W N -1.952 119.352 121.300 0.005 0.000 2.741 102 W HA 0.319 4.979 4.660 0.000 0.000 0.317 102 W C 0.976 177.492 176.519 -0.004 0.000 1.029 102 W CA -0.605 56.740 57.345 -0.001 0.000 1.511 102 W CB -0.296 29.165 29.460 0.002 0.000 1.025 102 W HN -0.038 nan 8.180 nan 0.000 0.554 103 I N 1.733 122.372 120.570 0.114 0.000 3.010 103 I HA -0.206 3.964 4.170 0.000 0.000 0.271 103 I C 2.016 178.164 176.117 0.052 0.000 1.293 103 I CA 1.207 62.552 61.300 0.075 0.000 1.452 103 I CB -0.392 37.626 38.000 0.030 0.000 1.082 103 I HN -0.193 nan 8.210 nan 0.000 0.484 104 V N -3.134 116.806 119.914 0.044 0.000 3.650 104 V HA 0.066 4.186 4.120 0.000 0.000 0.271 104 V C 1.991 178.112 176.094 0.046 0.000 1.281 104 V CA 0.507 62.821 62.300 0.024 0.000 1.120 104 V CB 0.003 31.820 31.823 -0.010 0.000 0.856 104 V HN 0.194 nan 8.190 nan 0.000 0.443 105 E N 2.476 122.726 120.200 0.084 0.000 2.058 105 E HA -0.072 4.278 4.350 0.000 0.000 0.194 105 E C 1.819 178.448 176.600 0.048 0.000 0.997 105 E CA 2.072 58.519 56.400 0.077 0.000 0.801 105 E CB -0.331 29.433 29.700 0.107 0.000 0.746 105 E HN 0.723 nan 8.360 nan 0.000 0.450 106 A N -0.936 121.913 122.820 0.048 0.000 2.545 106 A HA 0.611 4.931 4.320 0.000 0.000 0.277 106 A C 1.313 178.913 177.584 0.026 0.000 1.301 106 A CA 0.553 52.609 52.037 0.031 0.000 0.935 106 A CB 0.002 19.019 19.000 0.028 0.000 1.093 106 A HN 0.307 nan 8.150 nan 0.000 0.519 107 A N 0.693 123.529 122.820 0.027 0.000 1.865 107 A HA 0.089 4.409 4.320 0.000 0.000 0.216 107 A C 1.947 179.540 177.584 0.016 0.000 1.315 107 A CA 0.832 52.882 52.037 0.021 0.000 0.605 107 A CB -0.382 18.628 19.000 0.018 0.000 0.984 107 A HN 0.391 nan 8.150 nan 0.000 0.470 108 R N 0.145 120.653 120.500 0.013 0.000 2.280 108 R HA 0.009 4.349 4.340 0.000 0.000 0.207 108 R C 0.118 176.424 176.300 0.010 0.000 1.043 108 R CA 0.717 56.822 56.100 0.010 0.000 1.006 108 R CB -0.097 30.206 30.300 0.006 0.000 0.885 108 R HN 0.373 nan 8.270 nan 0.000 0.467 109 K N 0.922 121.330 120.400 0.013 0.000 3.001 109 K HA 0.117 4.437 4.320 0.000 0.000 0.257 109 K C -0.075 176.531 176.600 0.011 0.000 1.290 109 K CA -0.056 56.238 56.287 0.012 0.000 1.252 109 K CB 0.526 33.034 32.500 0.014 0.000 1.656 109 K HN -0.090 nan 8.250 nan 0.000 0.351 110 R N -1.444 119.062 120.500 0.010 0.000 3.041 110 R HA 0.364 4.704 4.340 0.000 0.000 0.254 110 R C 0.655 176.959 176.300 0.007 0.000 1.244 110 R CA -0.324 55.782 56.100 0.008 0.000 1.023 110 R CB 0.361 30.667 30.300 0.010 0.000 1.332 110 R HN 0.125 nan 8.270 nan 0.000 0.463 111 G N -0.817 107.987 108.800 0.006 0.000 2.921 111 G HA2 0.092 4.052 3.960 0.000 0.000 0.213 111 G HA3 0.092 4.052 3.960 0.000 0.000 0.213 111 G C -0.655 174.249 174.900 0.006 0.000 1.143 111 G CA -0.080 45.023 45.100 0.006 0.000 0.764 111 G HN 0.523 nan 8.290 nan 0.000 0.542 112 D N 0.794 121.198 120.400 0.008 0.000 2.419 112 D HA 0.158 4.798 4.640 0.000 0.000 0.236 112 D C 1.318 177.623 176.300 0.009 0.000 1.165 112 D CA 0.257 54.262 54.000 0.008 0.000 0.882 112 D CB 1.274 42.080 40.800 0.010 0.000 1.201 112 D HN 0.054 nan 8.370 nan 0.000 0.443 113 K N 0.637 121.042 120.400 0.009 0.000 1.993 113 K HA 0.013 4.333 4.320 0.000 0.000 0.220 113 K C 0.902 177.508 176.600 0.010 0.000 1.028 113 K CA 0.429 56.721 56.287 0.009 0.000 0.994 113 K CB -0.317 32.188 32.500 0.008 0.000 0.788 113 K HN 0.274 nan 8.250 nan 0.000 0.445 114 S N 0.832 116.538 115.700 0.011 0.000 2.626 114 S HA 0.040 4.511 4.470 0.000 0.000 0.257 114 S C 1.002 175.611 174.600 0.015 0.000 1.288 114 S CA -0.407 57.801 58.200 0.013 0.000 0.980 114 S CB 0.518 63.727 63.200 0.015 0.000 0.975 114 S HN 0.242 nan 8.310 nan 0.000 0.577 115 M N 1.082 120.692 119.600 0.017 0.000 2.659 115 M HA 0.143 4.623 4.480 0.000 0.000 0.243 115 M C 1.441 177.758 176.300 0.028 0.000 1.111 115 M CA 0.269 55.582 55.300 0.020 0.000 1.070 115 M CB -1.416 31.195 32.600 0.019 0.000 1.525 115 M HN 0.740 nan 8.290 nan 0.000 0.517 116 A N -1.111 121.726 122.820 0.028 0.000 2.251 116 A HA 0.174 4.494 4.320 0.000 0.000 0.209 116 A C 1.502 179.102 177.584 0.027 0.000 1.187 116 A CA 0.486 52.542 52.037 0.033 0.000 0.823 116 A CB -0.126 18.894 19.000 0.032 0.000 0.846 116 A HN 0.424 nan 8.150 nan 0.000 0.486 117 L N -1.885 119.352 121.223 0.022 0.000 2.653 117 L HA 0.254 4.594 4.340 0.000 0.000 0.230 117 L C 2.199 179.079 176.870 0.017 0.000 1.055 117 L CA 0.648 55.498 54.840 0.018 0.000 0.880 117 L CB -0.290 41.777 42.059 0.014 0.000 1.195 117 L HN 0.163 nan 8.230 nan 0.000 0.492 118 R N 0.022 120.533 120.500 0.018 0.000 2.066 118 R HA -0.022 4.318 4.340 0.000 0.000 0.232 118 R C 1.989 178.302 176.300 0.021 0.000 1.131 118 R CA 1.793 57.904 56.100 0.017 0.000 0.955 118 R CB -0.194 30.115 30.300 0.016 0.000 0.851 118 R HN 0.265 nan 8.270 nan 0.000 0.432 119 L N -1.438 119.801 121.223 0.027 0.000 2.653 119 L HA 0.365 4.705 4.340 0.000 0.000 0.230 119 L C 2.055 178.949 176.870 0.040 0.000 1.055 119 L CA 0.506 55.366 54.840 0.034 0.000 0.880 119 L CB 0.062 42.146 42.059 0.042 0.000 1.195 119 L HN 0.096 nan 8.230 nan 0.000 0.492 120 A N 0.589 123.436 122.820 0.045 0.000 1.873 120 A HA -0.132 4.188 4.320 0.000 0.000 0.215 120 A C 1.567 179.170 177.584 0.030 0.000 1.186 120 A CA 1.763 53.828 52.037 0.048 0.000 0.616 120 A CB -0.592 18.438 19.000 0.050 0.000 0.823 120 A HN 0.543 nan 8.150 nan 0.000 0.442 121 N N -0.525 118.189 118.700 0.023 0.000 2.383 121 N HA 0.008 4.748 4.740 0.000 0.000 0.192 121 N C 1.128 176.645 175.510 0.011 0.000 1.141 121 N CA 0.421 53.480 53.050 0.015 0.000 0.851 121 N CB 0.388 38.883 38.487 0.014 0.000 0.976 121 N HN 0.622 nan 8.380 nan 0.000 0.465 122 E N -0.050 120.157 120.200 0.012 0.000 2.465 122 E HA 0.081 4.431 4.350 0.000 0.000 0.209 122 E C 1.254 177.854 176.600 -0.000 0.000 0.951 122 E CA -0.126 56.279 56.400 0.008 0.000 0.997 122 E CB 0.367 30.075 29.700 0.013 0.000 1.025 122 E HN 0.085 nan 8.360 nan 0.000 0.500 123 L N 2.268 123.490 121.223 -0.003 0.000 2.549 123 L HA -0.083 4.257 4.340 0.000 0.000 0.230 123 L C 2.117 178.968 176.870 -0.031 0.000 1.162 123 L CA 1.521 56.345 54.840 -0.028 0.000 0.834 123 L CB -1.144 40.897 42.059 -0.030 0.000 0.947 123 L HN 0.139 nan 8.230 nan 0.000 0.452 124 S N -1.653 114.038 115.700 -0.015 0.000 2.423 124 S HA -0.144 4.326 4.470 0.000 0.000 0.231 124 S C 1.241 175.831 174.600 -0.016 0.000 1.014 124 S CA 0.775 58.967 58.200 -0.013 0.000 0.965 124 S CB -0.292 62.905 63.200 -0.006 0.000 0.785 124 S HN 0.328 nan 8.310 nan 0.000 0.495 125 D N 2.064 122.456 120.400 -0.014 0.000 2.392 125 D HA 0.314 4.954 4.640 0.000 0.000 0.228 125 D C 1.729 178.017 176.300 -0.020 0.000 1.003 125 D CA 0.749 54.741 54.000 -0.012 0.000 0.917 125 D CB -0.224 40.573 40.800 -0.005 0.000 0.890 125 D HN 0.577 nan 8.370 nan 0.000 0.532 126 A N 0.516 123.316 122.820 -0.035 0.000 1.861 126 A HA 0.216 4.536 4.320 0.000 0.000 0.212 126 A C 2.180 179.742 177.584 -0.037 0.000 1.199 126 A CA 1.306 53.313 52.037 -0.051 0.000 0.613 126 A CB -0.433 18.511 19.000 -0.093 0.000 0.846 126 A HN 0.239 nan 8.150 nan 0.000 0.446 127 A N 0.263 123.065 122.820 -0.030 0.000 1.984 127 A HA 0.037 4.357 4.320 0.000 0.000 0.214 127 A C 1.912 179.487 177.584 -0.015 0.000 1.173 127 A CA 1.352 53.377 52.037 -0.021 0.000 0.673 127 A CB -0.359 18.631 19.000 -0.017 0.000 0.830 127 A HN 0.722 nan 8.150 nan 0.000 0.453 128 E N -1.688 118.503 120.200 -0.015 0.000 2.216 128 E HA -0.055 4.295 4.350 0.000 0.000 0.192 128 E C 0.338 176.931 176.600 -0.012 0.000 0.973 128 E CA 0.529 56.923 56.400 -0.011 0.000 0.851 128 E CB -0.193 29.502 29.700 -0.009 0.000 0.804 128 E HN 0.306 nan 8.360 nan 0.000 0.477 129 N N 0.716 119.408 118.700 -0.013 0.000 2.900 129 N HA -0.124 4.616 4.740 0.000 0.000 0.240 129 N C -0.845 174.659 175.510 -0.010 0.000 0.953 129 N CA 1.214 54.257 53.050 -0.012 0.000 0.950 129 N CB -0.941 37.536 38.487 -0.016 0.000 1.102 129 N HN 0.241 nan 8.380 nan 0.000 0.593 130 K N 2.124 122.518 120.400 -0.009 0.000 2.165 130 K HA 0.361 4.681 4.320 0.000 0.000 0.270 130 K C 1.302 177.898 176.600 -0.005 0.000 1.091 130 K CA 1.097 57.380 56.287 -0.007 0.000 1.019 130 K CB -0.391 32.106 32.500 -0.006 0.000 1.101 130 K HN 0.533 nan 8.250 nan 0.000 0.397 131 G N 1.350 110.147 108.800 -0.006 0.000 2.434 131 G HA2 -0.198 3.763 3.960 0.000 0.000 0.671 131 G HA3 -0.198 3.763 3.960 0.000 0.000 0.671 131 G C -0.751 174.147 174.900 -0.003 0.000 1.280 131 G CA -1.111 43.986 45.100 -0.004 0.000 0.975 131 G HN 0.253 nan 8.290 nan 0.000 0.510 132 T N 1.222 115.776 114.554 -0.000 0.000 2.754 132 T HA 0.536 4.886 4.350 0.000 0.000 0.282 132 T C 1.060 175.769 174.700 0.015 0.000 0.923 132 T CA 1.536 63.638 62.100 0.002 0.000 1.164 132 T CB 0.524 69.394 68.868 0.002 0.000 0.873 132 T HN 2.041 nan 8.240 nan 0.000 0.537 133 A N 2.799 125.630 122.820 0.019 0.000 2.500 133 A HA 0.382 4.702 4.320 0.000 0.000 0.210 133 A C 0.864 178.478 177.584 0.050 0.000 1.342 133 A CA -0.012 52.048 52.037 0.039 0.000 1.079 133 A CB 0.226 19.238 19.000 0.021 0.000 1.112 133 A HN 1.002 nan 8.150 nan 0.000 0.470 134 V N -2.998 116.932 119.914 0.025 0.000 3.908 134 V HA 0.336 4.456 4.120 0.000 0.000 0.348 134 V C 1.031 177.107 176.094 -0.031 0.000 1.625 134 V CA 0.884 63.193 62.300 0.016 0.000 1.399 134 V CB -0.527 31.294 31.823 -0.003 0.000 1.032 134 V HN 0.263 nan 8.190 nan 0.000 0.467 135 K N 1.707 122.082 120.400 -0.042 0.000 2.031 135 K HA -0.087 4.233 4.320 0.000 0.000 0.205 135 K C 2.079 178.604 176.600 -0.125 0.000 1.049 135 K CA 1.963 58.208 56.287 -0.071 0.000 0.939 135 K CB 0.015 32.481 32.500 -0.058 0.000 0.717 135 K HN 0.348 nan 8.250 nan 0.000 0.438 136 K N 1.165 121.445 120.400 -0.199 0.000 2.217 136 K HA -0.072 4.248 4.320 0.000 0.000 0.202 136 K C 2.133 178.485 176.600 -0.413 0.000 1.051 136 K CA 1.009 57.079 56.287 -0.361 0.000 0.952 136 K CB -0.121 32.018 32.500 -0.601 0.000 0.736 136 K HN 0.038 nan 8.250 nan 0.000 0.453 137 R N 0.746 121.064 120.500 -0.303 0.000 2.062 137 R HA -0.035 4.305 4.340 0.000 0.000 0.229 137 R C 1.230 177.486 176.300 -0.074 0.000 1.128 137 R CA 1.442 57.460 56.100 -0.137 0.000 0.960 137 R CB -0.222 30.142 30.300 0.105 0.000 0.855 137 R HN 0.156 nan 8.270 nan 0.000 0.432 138 E N 0.724 120.856 120.200 -0.114 0.000 2.427 138 E HA -0.087 4.263 4.350 0.000 0.000 0.196 138 E C 0.855 177.416 176.600 -0.065 0.000 1.028 138 E CA 0.412 56.718 56.400 -0.158 0.000 0.864 138 E CB -0.110 29.498 29.700 -0.153 0.000 0.813 138 E HN 0.336 nan 8.360 nan 0.000 0.514 139 D N 0.084 120.442 120.400 -0.070 0.000 2.336 139 D HA -0.023 4.617 4.640 0.000 0.000 0.229 139 D C 1.191 177.480 176.300 -0.018 0.000 1.061 139 D CA 0.131 54.101 54.000 -0.050 0.000 0.875 139 D CB 0.656 41.402 40.800 -0.089 0.000 0.904 139 D HN 0.002 nan 8.370 nan 0.000 0.525 140 V N -0.515 119.417 119.914 0.030 0.000 3.431 140 V HA -0.005 4.115 4.120 0.000 0.000 0.253 140 V C 1.677 177.852 176.094 0.135 0.000 1.184 140 V CA 0.318 62.657 62.300 0.066 0.000 1.104 140 V CB -0.242 31.623 31.823 0.070 0.000 0.799 140 V HN 0.306 nan 8.190 nan 0.000 0.462 141 H N 0.357 119.420 119.070 -0.012 0.000 2.563 141 H HA 0.080 4.636 4.556 0.000 0.000 0.272 141 H C 1.815 177.146 175.328 0.004 0.000 1.005 141 H CA 0.146 56.196 56.048 0.002 0.000 1.171 141 H CB 0.535 30.299 29.762 0.004 0.000 1.351 141 H HN 0.311 nan 8.280 nan 0.000 0.602 142 R N 0.019 120.583 120.500 0.107 0.000 2.102 142 R HA 0.117 4.457 4.340 0.000 0.000 0.208 142 R C 1.995 178.328 176.300 0.054 0.000 1.131 142 R CA 0.231 56.369 56.100 0.064 0.000 1.054 142 R CB -0.379 29.945 30.300 0.040 0.000 0.954 142 R HN 0.273 nan 8.270 nan 0.000 0.465 143 M N 0.800 120.428 119.600 0.046 0.000 2.562 143 M HA 0.096 4.576 4.480 0.000 0.000 0.257 143 M C 1.832 178.162 176.300 0.050 0.000 1.099 143 M CA 0.800 56.132 55.300 0.054 0.000 1.099 143 M CB -0.064 32.555 32.600 0.033 0.000 1.427 143 M HN 0.151 nan 8.290 nan 0.000 0.489 144 A N 0.553 123.389 122.820 0.027 0.000 1.974 144 A HA -0.070 4.250 4.320 0.000 0.000 0.219 144 A C 1.850 179.446 177.584 0.020 0.000 1.479 144 A CA 1.201 53.237 52.037 -0.001 0.000 0.615 144 A CB -0.653 18.313 19.000 -0.056 0.000 1.130 144 A HN 0.311 nan 8.150 nan 0.000 0.497 145 E N 0.307 120.508 120.200 0.001 0.000 2.007 145 E HA -0.072 4.279 4.350 0.000 0.000 0.194 145 E C 2.012 178.637 176.600 0.043 0.000 0.999 145 E CA 2.133 58.541 56.400 0.014 0.000 0.811 145 E CB -0.704 28.997 29.700 0.002 0.000 0.762 145 E HN 0.428 nan 8.360 nan 0.000 0.450 146 A N 0.278 123.126 122.820 0.046 0.000 1.958 146 A HA -0.215 4.105 4.320 0.000 0.000 0.221 146 A C 1.351 178.971 177.584 0.061 0.000 1.178 146 A CA 1.787 53.852 52.037 0.047 0.000 0.642 146 A CB -0.787 18.239 19.000 0.044 0.000 0.816 146 A HN 0.335 nan 8.150 nan 0.000 0.453 147 N N -0.091 118.670 118.700 0.100 0.000 2.589 147 N HA 0.361 5.101 4.740 0.000 0.000 0.232 147 N C -0.709 174.983 175.510 0.303 0.000 1.015 147 N CA -0.214 52.940 53.050 0.173 0.000 0.931 147 N CB 0.416 39.040 38.487 0.228 0.000 1.150 147 N HN 0.395 nan 8.380 nan 0.000 0.512 148 K N 1.018 121.531 120.400 0.188 0.000 3.278 148 K HA 0.470 4.790 4.320 0.000 0.000 0.200 148 K C -0.502 176.112 176.600 0.022 0.000 1.107 148 K CA -0.644 55.793 56.287 0.252 0.000 0.923 148 K CB 0.331 32.918 32.500 0.145 0.000 0.787 148 K HN 0.122 nan 8.250 nan 0.000 0.481 149 A N 0.858 123.414 122.820 -0.441 0.000 3.163 149 A HA 0.534 4.854 4.320 0.000 0.000 0.283 149 A C -0.413 176.678 177.584 -0.821 0.000 1.412 149 A CA -0.377 51.313 52.037 -0.578 0.000 1.053 149 A CB -0.926 17.756 19.000 -0.531 0.000 1.082 149 A HN 0.488 nan 8.150 nan 0.000 0.639 150 F N -1.161 118.811 119.950 0.038 0.000 1.964 150 F HA 0.555 5.082 4.527 0.000 0.000 0.248 150 F C 1.186 176.949 175.800 -0.062 0.000 1.051 150 F CA 0.289 58.282 58.000 -0.011 0.000 1.221 150 F CB -0.218 38.719 39.000 -0.104 0.000 1.497 150 F HN 0.230 nan 8.300 nan 0.000 0.653 151 A N 0.000 122.929 122.820 0.182 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.078 52.037 0.068 0.000 0.836 151 A CB 0.000 19.017 19.000 0.029 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486