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 1pqk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRAVLR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSIRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.852 55.300 -0.746 0.000 0.988 1 M CB 0.000 31.942 32.600 -1.096 0.000 1.302 2 N N 3.137 121.447 118.700 -0.650 0.000 2.853 2 N HA 0.436 5.176 4.740 0.001 0.000 0.258 2 N C -0.023 175.351 175.510 -0.226 0.000 1.444 2 N CA -0.704 52.131 53.050 -0.358 0.000 0.837 2 N CB 0.307 38.723 38.487 -0.118 0.000 1.489 2 N HN 0.685 nan 8.380 nan 0.000 0.529 3 I N -0.209 120.375 120.570 0.024 0.000 2.248 3 I HA -0.120 4.051 4.170 0.001 0.000 0.248 3 I C 1.683 177.819 176.117 0.032 0.000 1.107 3 I CA 1.404 62.770 61.300 0.111 0.000 1.373 3 I CB -0.429 37.721 38.000 0.250 0.000 1.055 3 I HN 0.618 nan 8.210 nan 0.000 0.418 4 F N 1.219 121.082 119.950 -0.144 0.000 2.075 4 F HA -0.223 4.305 4.527 0.001 0.000 0.297 4 F C 2.434 177.935 175.800 -0.498 0.000 1.113 4 F CA 1.884 59.501 58.000 -0.639 0.000 1.218 4 F CB -0.347 38.402 39.000 -0.418 0.000 0.984 4 F HN 0.029 nan 8.300 nan 0.000 0.472 5 E N 0.359 120.487 120.200 -0.120 0.000 2.085 5 E HA -0.276 4.075 4.350 0.001 0.000 0.194 5 E C 2.289 178.717 176.600 -0.288 0.000 0.994 5 E CA 1.610 57.895 56.400 -0.192 0.000 0.801 5 E CB -0.648 28.961 29.700 -0.152 0.000 0.743 5 E HN 0.551 nan 8.360 nan 0.000 0.453 6 M N 0.046 119.445 119.600 -0.336 0.000 2.099 6 M HA -0.146 4.334 4.480 0.001 0.000 0.262 6 M C 2.178 178.306 176.300 -0.286 0.000 1.067 6 M CA 1.267 56.331 55.300 -0.393 0.000 1.124 6 M CB -0.053 32.231 32.600 -0.527 0.000 1.353 6 M HN 0.064 nan 8.290 nan 0.000 0.410 7 L N -0.134 120.876 121.223 -0.355 0.000 2.141 7 L HA -0.170 4.171 4.340 0.001 0.000 0.209 7 L C 2.682 179.346 176.870 -0.344 0.000 1.094 7 L CA 1.166 55.807 54.840 -0.331 0.000 0.763 7 L CB -0.572 41.249 42.059 -0.396 0.000 0.908 7 L HN 0.384 nan 8.230 nan 0.000 0.437 8 R N 0.653 120.828 120.500 -0.540 0.000 2.120 8 R HA -0.179 4.162 4.340 0.001 0.000 0.234 8 R C 2.159 178.332 176.300 -0.213 0.000 1.123 8 R CA 1.482 57.305 56.100 -0.462 0.000 0.975 8 R CB -0.275 29.663 30.300 -0.604 0.000 0.866 8 R HN 0.310 nan 8.270 nan 0.000 0.446 9 I N 0.839 121.337 120.570 -0.120 0.000 2.202 9 I HA -0.248 3.922 4.170 0.001 0.000 0.242 9 I C 1.592 177.716 176.117 0.012 0.000 1.091 9 I CA 1.371 62.667 61.300 -0.006 0.000 1.368 9 I CB -0.245 37.840 38.000 0.141 0.000 1.058 9 I HN 0.221 nan 8.210 nan 0.000 0.410 10 D N 0.327 120.762 120.400 0.058 0.000 2.123 10 D HA -0.115 4.525 4.640 0.001 0.000 0.200 10 D C 2.070 178.390 176.300 0.034 0.000 0.976 10 D CA 1.105 55.146 54.000 0.068 0.000 0.831 10 D CB -0.075 40.801 40.800 0.127 0.000 0.974 10 D HN 0.309 nan 8.370 nan 0.000 0.469 11 E N 0.054 120.259 120.200 0.009 0.000 2.364 11 E HA 0.255 4.606 4.350 0.001 0.000 0.196 11 E C 1.109 177.699 176.600 -0.016 0.000 0.990 11 E CA 0.339 56.765 56.400 0.043 0.000 0.886 11 E CB 0.879 30.639 29.700 0.100 0.000 0.866 11 E HN 0.195 nan 8.360 nan 0.000 0.493 12 G N 1.672 110.425 108.800 -0.078 0.000 2.712 12 G HA2 -0.204 3.756 3.960 0.001 0.000 0.686 12 G HA3 -0.204 3.756 3.960 0.001 0.000 0.686 12 G C -1.031 173.797 174.900 -0.120 0.000 1.321 12 G CA -0.348 44.685 45.100 -0.112 0.000 0.813 12 G HN 0.125 nan 8.290 nan 0.000 0.599 13 L N 2.092 123.244 121.223 -0.120 0.000 2.313 13 L HA 0.719 5.060 4.340 0.001 0.000 0.273 13 L C 0.262 177.113 176.870 -0.032 0.000 1.028 13 L CA -0.967 53.822 54.840 -0.085 0.000 0.871 13 L CB 0.635 42.633 42.059 -0.102 0.000 1.242 13 L HN 0.568 nan 8.230 nan 0.000 0.434 14 R N 6.105 126.617 120.500 0.019 0.000 2.265 14 R HA 0.363 4.704 4.340 0.001 0.000 0.328 14 R C 0.353 176.728 176.300 0.124 0.000 0.969 14 R CA -0.502 55.623 56.100 0.042 0.000 0.832 14 R CB 1.264 31.587 30.300 0.038 0.000 1.139 14 R HN 0.733 nan 8.270 nan 0.000 0.457 15 L N 1.041 122.316 121.223 0.086 0.000 2.554 15 L HA 0.110 4.451 4.340 0.001 0.000 0.226 15 L C 0.045 176.977 176.870 0.103 0.000 1.137 15 L CA 0.874 55.768 54.840 0.090 0.000 0.863 15 L CB -0.181 41.914 42.059 0.060 0.000 0.985 15 L HN 0.266 nan 8.230 nan 0.000 0.451 16 K N 0.050 120.528 120.400 0.130 0.000 2.318 16 K HA 0.505 4.826 4.320 0.001 0.000 0.249 16 K C -0.444 176.292 176.600 0.227 0.000 0.942 16 K CA -0.639 55.732 56.287 0.140 0.000 0.808 16 K CB 2.528 35.092 32.500 0.106 0.000 1.189 16 K HN -0.133 nan 8.250 nan 0.000 0.428 17 I N 3.521 124.197 120.570 0.176 0.000 2.775 17 I HA -0.032 4.138 4.170 0.001 0.000 0.290 17 I C -0.239 176.047 176.117 0.282 0.000 1.203 17 I CA 0.396 61.808 61.300 0.187 0.000 1.433 17 I CB -0.162 37.900 38.000 0.102 0.000 1.354 17 I HN 0.592 nan 8.210 nan 0.000 0.579 18 Y N 4.460 124.862 120.300 0.170 0.000 2.644 18 Y HA 0.611 5.162 4.550 0.001 0.000 0.338 18 Y C -1.204 174.790 175.900 0.157 0.000 1.119 18 Y CA -1.529 56.660 58.100 0.150 0.000 1.060 18 Y CB 1.061 39.576 38.460 0.091 0.000 1.294 18 Y HN 0.242 nan 8.280 nan 0.000 0.472 19 K N 2.679 123.134 120.400 0.092 0.000 2.213 19 K HA 0.179 4.499 4.320 0.001 0.000 0.270 19 K C -0.855 175.734 176.600 -0.018 0.000 1.002 19 K CA -0.723 55.498 56.287 -0.109 0.000 0.868 19 K CB 1.094 33.512 32.500 -0.136 0.000 1.093 19 K HN 0.868 nan 8.250 nan 0.000 0.454 20 D N 1.177 121.507 120.400 -0.116 0.000 2.228 20 D HA -0.111 4.530 4.640 0.001 0.000 0.259 20 D C 1.362 177.668 176.300 0.010 0.000 1.249 20 D CA 0.090 54.118 54.000 0.046 0.000 0.997 20 D CB -0.181 40.652 40.800 0.055 0.000 1.151 20 D HN 0.513 nan 8.370 nan 0.000 0.536 21 T N -1.877 112.699 114.554 0.036 0.000 2.708 21 T HA -0.209 4.141 4.350 0.001 0.000 0.266 21 T C 1.326 175.967 174.700 -0.099 0.000 1.037 21 T CA 1.704 63.803 62.100 -0.001 0.000 1.146 21 T CB -0.756 68.137 68.868 0.041 0.000 0.865 21 T HN 0.500 nan 8.240 nan 0.000 0.435 22 E N 0.989 121.085 120.200 -0.174 0.000 2.516 22 E HA 0.353 4.703 4.350 0.001 0.000 0.199 22 E C 1.572 177.760 176.600 -0.685 0.000 1.069 22 E CA 0.406 56.578 56.400 -0.379 0.000 0.876 22 E CB -0.521 28.961 29.700 -0.364 0.000 0.843 22 E HN 0.739 nan 8.360 nan 0.000 0.530 23 G N 0.043 108.539 108.800 -0.507 0.000 2.176 23 G HA2 -0.296 3.665 3.960 0.001 0.000 0.232 23 G HA3 -0.296 3.665 3.960 0.001 0.000 0.232 23 G C -0.225 174.348 174.900 -0.544 0.000 0.986 23 G CA -0.276 44.539 45.100 -0.474 0.000 0.643 23 G HN 0.344 nan 8.290 nan 0.000 0.522 24 Y N -0.060 120.103 120.300 -0.229 0.000 2.309 24 Y HA 0.516 5.067 4.550 0.001 0.000 0.327 24 Y C 1.021 176.732 175.900 -0.315 0.000 1.172 24 Y CA -1.062 56.873 58.100 -0.276 0.000 1.280 24 Y CB 0.485 38.852 38.460 -0.154 0.000 1.234 24 Y HN 0.186 nan 8.280 nan 0.000 0.512 25 Y N 2.155 122.493 120.300 0.063 0.000 2.677 25 Y HA 0.132 4.683 4.550 0.001 0.000 0.335 25 Y C 0.508 176.335 175.900 -0.122 0.000 1.162 25 Y CA 0.255 58.325 58.100 -0.051 0.000 1.483 25 Y CB 0.201 38.657 38.460 -0.007 0.000 1.209 25 Y HN 0.568 nan 8.280 nan 0.000 0.528 26 T N 4.778 119.243 114.554 -0.149 0.000 2.883 26 T HA 0.699 5.049 4.350 0.001 0.000 0.296 26 T C -1.083 173.461 174.700 -0.260 0.000 1.117 26 T CA -0.745 61.181 62.100 -0.291 0.000 1.006 26 T CB 2.101 70.588 68.868 -0.635 0.000 1.191 26 T HN 0.520 nan 8.240 nan 0.000 0.508 27 I N -0.608 119.978 120.570 0.028 0.000 3.149 27 I HA 0.529 4.700 4.170 0.001 0.000 0.310 27 I C 0.660 176.978 176.117 0.334 0.000 1.343 27 I CA 0.142 61.589 61.300 0.244 0.000 0.955 27 I CB 1.707 39.827 38.000 0.200 0.000 1.309 27 I HN 0.900 nan 8.210 nan 0.000 0.478 28 G N 4.197 113.180 108.800 0.305 0.000 2.591 28 G HA2 -0.274 3.686 3.960 0.001 0.000 0.298 28 G HA3 -0.274 3.686 3.960 0.001 0.000 0.298 28 G C -0.029 175.015 174.900 0.240 0.000 1.195 28 G CA 0.290 45.533 45.100 0.238 0.000 0.989 28 G HN 0.660 nan 8.290 nan 0.000 0.551 29 I N 2.918 123.629 120.570 0.236 0.000 2.317 29 I HA 0.416 4.586 4.170 0.001 0.000 0.286 29 I C 1.525 177.892 176.117 0.418 0.000 1.119 29 I CA 0.672 62.088 61.300 0.192 0.000 1.228 29 I CB -0.178 37.791 38.000 -0.050 0.000 1.476 29 I HN 1.716 nan 8.210 nan 0.000 0.514 30 G N 3.817 112.852 108.800 0.391 0.000 2.305 30 G HA2 -0.330 3.630 3.960 0.001 0.000 0.287 30 G HA3 -0.330 3.630 3.960 0.001 0.000 0.287 30 G C 0.156 175.226 174.900 0.284 0.000 1.036 30 G CA 0.283 45.605 45.100 0.370 0.000 0.887 30 G HN 0.843 nan 8.290 nan 0.000 0.505 31 H N -0.589 118.596 119.070 0.191 0.000 2.782 31 H HA 0.528 5.084 4.556 0.001 0.000 0.285 31 H C 0.575 175.918 175.328 0.026 0.000 1.093 31 H CA -0.901 55.210 56.048 0.105 0.000 1.410 31 H CB 0.629 30.471 29.762 0.134 0.000 1.439 31 H HN 0.348 nan 8.280 nan 0.000 0.469 32 L N 5.766 126.687 121.223 -0.502 0.000 2.410 32 L HA 0.121 4.461 4.340 0.001 0.000 0.273 32 L C -0.380 176.241 176.870 -0.416 0.000 1.152 32 L CA 0.401 55.024 54.840 -0.360 0.000 0.855 32 L CB 0.356 42.238 42.059 -0.296 0.000 1.129 32 L HN 0.885 nan 8.230 nan 0.000 0.463 33 L N 3.003 124.149 121.223 -0.128 0.000 2.362 33 L HA 0.323 4.664 4.340 0.001 0.000 0.204 33 L C 0.804 177.659 176.870 -0.025 0.000 1.060 33 L CA 0.501 55.329 54.840 -0.021 0.000 0.827 33 L CB -0.004 42.107 42.059 0.087 0.000 1.027 33 L HN 0.759 nan 8.230 nan 0.000 0.474 34 T N -1.668 112.887 114.554 0.001 0.000 2.853 34 T HA 0.260 4.611 4.350 0.001 0.000 0.311 34 T C -0.254 174.414 174.700 -0.053 0.000 1.307 34 T CA -0.605 61.487 62.100 -0.012 0.000 1.019 34 T CB 1.794 70.697 68.868 0.059 0.000 1.264 34 T HN -0.041 nan 8.240 nan 0.000 0.497 35 K N 1.103 121.413 120.400 -0.150 0.000 2.404 35 K HA 0.184 4.505 4.320 0.001 0.000 0.194 35 K C 0.946 177.578 176.600 0.054 0.000 1.023 35 K CA -0.077 56.043 56.287 -0.278 0.000 1.094 35 K CB 0.351 32.545 32.500 -0.510 0.000 0.841 35 K HN 0.549 nan 8.250 nan 0.000 0.523 36 S N 1.641 117.395 115.700 0.089 0.000 2.585 36 S HA 0.130 4.601 4.470 0.001 0.000 0.273 36 S C -1.830 172.913 174.600 0.238 0.000 1.339 36 S CA -1.250 57.030 58.200 0.134 0.000 1.028 36 S CB 0.808 64.063 63.200 0.092 0.000 0.906 36 S HN -0.075 nan 8.310 nan 0.000 0.528 37 P HA 0.114 nan 4.420 nan 0.000 0.242 37 P C 0.036 177.561 177.300 0.374 0.000 1.197 37 P CA 0.172 63.412 63.100 0.234 0.000 0.765 37 P CB -0.105 31.667 31.700 0.120 0.000 0.936 38 S N 0.510 116.378 115.700 0.280 0.000 2.439 38 S HA 0.188 4.658 4.470 0.001 0.000 0.282 38 S C 1.040 175.553 174.600 -0.145 0.000 1.170 38 S CA -0.663 57.598 58.200 0.102 0.000 1.054 38 S CB -0.069 63.159 63.200 0.046 0.000 0.956 38 S HN -0.090 nan 8.310 nan 0.000 0.490 39 L N 6.360 127.352 121.223 -0.385 0.000 2.141 39 L HA 0.019 4.359 4.340 0.001 0.000 0.209 39 L C 1.492 178.133 176.870 -0.381 0.000 1.094 39 L CA 1.887 56.257 54.840 -0.782 0.000 0.763 39 L CB -0.669 41.075 42.059 -0.524 0.000 0.908 39 L HN 0.747 nan 8.230 nan 0.000 0.437 40 N N -0.017 118.564 118.700 -0.198 0.000 2.120 40 N HA -0.135 4.606 4.740 0.001 0.000 0.188 40 N C 1.894 177.351 175.510 -0.087 0.000 1.024 40 N CA 1.283 54.267 53.050 -0.111 0.000 0.852 40 N CB -0.405 38.046 38.487 -0.061 0.000 1.003 40 N HN 0.484 nan 8.380 nan 0.000 0.424 41 A N 1.127 123.902 122.820 -0.075 0.000 1.898 41 A HA 0.074 4.395 4.320 0.001 0.000 0.216 41 A C 2.339 179.897 177.584 -0.043 0.000 1.181 41 A CA 1.510 53.525 52.037 -0.036 0.000 0.620 41 A CB -1.018 17.983 19.000 0.001 0.000 0.819 41 A HN 0.320 nan 8.150 nan 0.000 0.442 42 A N 0.601 123.364 122.820 -0.095 0.000 1.849 42 A HA -0.260 4.060 4.320 0.001 0.000 0.217 42 A C 2.072 179.625 177.584 -0.053 0.000 1.202 42 A CA 2.165 54.157 52.037 -0.074 0.000 0.629 42 A CB -0.717 18.152 19.000 -0.218 0.000 0.834 42 A HN 0.568 nan 8.150 nan 0.000 0.447 43 K N 0.420 120.763 120.400 -0.094 0.000 2.074 43 K HA -0.189 4.132 4.320 0.001 0.000 0.209 43 K C 2.387 178.973 176.600 -0.024 0.000 1.048 43 K CA 1.855 58.111 56.287 -0.051 0.000 0.926 43 K CB -0.399 32.064 32.500 -0.061 0.000 0.713 43 K HN 0.670 nan 8.250 nan 0.000 0.444 44 S N 1.321 117.005 115.700 -0.027 0.000 2.368 44 S HA -0.165 4.306 4.470 0.001 0.000 0.225 44 S C 1.976 176.577 174.600 0.002 0.000 1.030 44 S CA 0.910 59.103 58.200 -0.012 0.000 0.999 44 S CB -0.176 63.016 63.200 -0.013 0.000 0.844 44 S HN 0.169 nan 8.310 nan 0.000 0.459 45 E N 0.935 121.140 120.200 0.008 0.000 2.085 45 E HA -0.106 4.244 4.350 0.001 0.000 0.194 45 E C 2.028 178.655 176.600 0.046 0.000 0.994 45 E CA 1.148 57.566 56.400 0.030 0.000 0.801 45 E CB -0.510 29.215 29.700 0.040 0.000 0.743 45 E HN 0.527 nan 8.360 nan 0.000 0.453 46 L N 1.861 123.109 121.223 0.041 0.000 1.988 46 L HA -0.165 4.176 4.340 0.001 0.000 0.207 46 L C 1.623 178.505 176.870 0.020 0.000 1.071 46 L CA 1.971 56.836 54.840 0.041 0.000 0.744 46 L CB -0.613 41.469 42.059 0.039 0.000 0.893 46 L HN -0.084 nan 8.230 nan 0.000 0.433 47 D N -0.219 120.187 120.400 0.011 0.000 2.158 47 D HA -0.264 4.377 4.640 0.001 0.000 0.197 47 D C 2.086 178.389 176.300 0.006 0.000 0.995 47 D CA 1.560 55.563 54.000 0.006 0.000 0.846 47 D CB -0.119 40.682 40.800 0.001 0.000 0.941 47 D HN 0.424 nan 8.370 nan 0.000 0.456 48 K N 0.759 121.164 120.400 0.009 0.000 1.991 48 K HA -0.122 4.198 4.320 0.001 0.000 0.212 48 K C 2.077 178.683 176.600 0.009 0.000 1.049 48 K CA 1.577 57.869 56.287 0.009 0.000 0.932 48 K CB -0.171 32.337 32.500 0.013 0.000 0.717 48 K HN 0.030 nan 8.250 nan 0.000 0.441 49 A N 0.825 123.653 122.820 0.014 0.000 1.940 49 A HA -0.129 4.191 4.320 0.001 0.000 0.219 49 A C 1.965 179.540 177.584 -0.014 0.000 1.176 49 A CA 1.501 53.538 52.037 0.001 0.000 0.631 49 A CB -0.455 18.543 19.000 -0.002 0.000 0.814 49 A HN 0.361 nan 8.150 nan 0.000 0.446 50 I N -1.610 118.955 120.570 -0.009 0.000 2.703 50 I HA 0.139 4.310 4.170 0.001 0.000 0.259 50 I C 1.697 177.813 176.117 -0.002 0.000 1.151 50 I CA 1.098 62.394 61.300 -0.007 0.000 1.470 50 I CB -1.661 36.337 38.000 -0.003 0.000 1.112 50 I HN 0.527 nan 8.210 nan 0.000 0.437 51 G N 3.027 111.827 108.800 0.000 0.000 2.248 51 G HA2 -0.245 3.715 3.960 0.001 0.000 0.252 51 G HA3 -0.245 3.715 3.960 0.001 0.000 0.252 51 G C 0.292 175.193 174.900 0.001 0.000 1.085 51 G CA 0.484 45.585 45.100 0.001 0.000 0.845 51 G HN 0.683 nan 8.290 nan 0.000 0.494 52 R N -1.622 118.879 120.500 0.002 0.000 2.780 52 R HA 0.351 4.692 4.340 0.001 0.000 0.280 52 R C -1.363 174.939 176.300 0.002 0.000 1.016 52 R CA -0.659 55.442 56.100 0.002 0.000 0.854 52 R CB 0.079 30.381 30.300 0.002 0.000 1.293 52 R HN 0.154 nan 8.270 nan 0.000 0.483 53 N N 0.712 119.413 118.700 0.002 0.000 2.415 53 N HA 0.038 4.779 4.740 0.001 0.000 0.246 53 N C 0.198 175.711 175.510 0.004 0.000 1.078 53 N CA 0.253 53.304 53.050 0.002 0.000 0.942 53 N CB 1.177 39.664 38.487 0.000 0.000 1.140 53 N HN 0.660 nan 8.380 nan 0.000 0.501 54 T N 0.642 115.200 114.554 0.006 0.000 3.044 54 T HA 0.041 4.392 4.350 0.001 0.000 0.250 54 T C 0.830 175.537 174.700 0.010 0.000 1.081 54 T CA 0.054 62.161 62.100 0.010 0.000 1.040 54 T CB -0.239 68.638 68.868 0.015 0.000 0.962 54 T HN 0.710 nan 8.240 nan 0.000 0.506 55 N N 0.806 119.509 118.700 0.005 0.000 2.678 55 N HA -0.198 4.543 4.740 0.001 0.000 0.249 55 N C 0.929 176.443 175.510 0.005 0.000 1.119 55 N CA 1.188 54.239 53.050 0.002 0.000 0.718 55 N CB -1.363 37.124 38.487 0.001 0.000 1.060 55 N HN 0.969 nan 8.380 nan 0.000 0.552 56 G N -3.168 105.638 108.800 0.011 0.000 2.175 56 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 56 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 56 G C -0.137 174.788 174.900 0.043 0.000 0.982 56 G CA 0.120 45.233 45.100 0.022 0.000 0.641 56 G HN 0.511 nan 8.290 nan 0.000 0.527 57 V N 2.320 122.256 119.914 0.036 0.000 2.540 57 V HA 0.789 4.910 4.120 0.001 0.000 0.302 57 V C 0.536 176.653 176.094 0.038 0.000 1.035 57 V CA -0.369 61.956 62.300 0.042 0.000 0.873 57 V CB 1.735 33.578 31.823 0.034 0.000 0.992 57 V HN 0.686 nan 8.190 nan 0.000 0.428 58 I N 1.350 121.949 120.570 0.048 0.000 3.206 58 I HA 0.871 5.041 4.170 0.001 0.000 0.313 58 I C 0.216 176.359 176.117 0.042 0.000 1.103 58 I CA -0.665 60.660 61.300 0.041 0.000 0.985 58 I CB 2.533 40.561 38.000 0.046 0.000 1.240 58 I HN 0.620 nan 8.210 nan 0.000 0.464 59 T N -1.463 113.112 114.554 0.036 0.000 2.897 59 T HA 0.288 4.638 4.350 0.001 0.000 0.278 59 T C 0.833 175.563 174.700 0.050 0.000 0.981 59 T CA -0.637 61.484 62.100 0.035 0.000 0.973 59 T CB 1.666 70.546 68.868 0.021 0.000 1.092 59 T HN 0.807 nan 8.240 nan 0.000 0.543 60 K N 0.112 120.540 120.400 0.048 0.000 2.057 60 K HA -0.163 4.157 4.320 0.001 0.000 0.207 60 K C 1.311 177.945 176.600 0.057 0.000 1.049 60 K CA 1.785 58.115 56.287 0.072 0.000 0.931 60 K CB -0.575 31.959 32.500 0.057 0.000 0.714 60 K HN 0.596 nan 8.250 nan 0.000 0.440 61 D N 0.813 121.222 120.400 0.015 0.000 2.144 61 D HA -0.124 4.517 4.640 0.001 0.000 0.199 61 D C 1.792 178.105 176.300 0.021 0.000 0.984 61 D CA 1.019 55.014 54.000 -0.009 0.000 0.834 61 D CB 0.008 40.795 40.800 -0.021 0.000 0.955 61 D HN 0.375 nan 8.370 nan 0.000 0.465 62 E N 0.176 120.396 120.200 0.033 0.000 2.072 62 E HA -0.073 4.277 4.350 0.001 0.000 0.191 62 E C 2.053 178.692 176.600 0.064 0.000 0.985 62 E CA 0.867 57.288 56.400 0.035 0.000 0.801 62 E CB 0.021 29.738 29.700 0.029 0.000 0.750 62 E HN 0.182 nan 8.360 nan 0.000 0.452 63 A N 1.002 123.883 122.820 0.101 0.000 1.933 63 A HA -0.242 4.079 4.320 0.001 0.000 0.218 63 A C 2.008 179.753 177.584 0.269 0.000 1.175 63 A CA 1.525 53.660 52.037 0.163 0.000 0.628 63 A CB -0.386 18.722 19.000 0.180 0.000 0.814 63 A HN 0.250 nan 8.150 nan 0.000 0.444 64 E N -0.319 120.030 120.200 0.247 0.000 2.152 64 E HA -0.183 4.167 4.350 0.001 0.000 0.192 64 E C 2.053 178.799 176.600 0.244 0.000 0.983 64 E CA 0.929 57.500 56.400 0.284 0.000 0.818 64 E CB -0.064 29.578 29.700 -0.095 0.000 0.758 64 E HN 0.463 nan 8.360 nan 0.000 0.467 65 K N 0.881 121.358 120.400 0.129 0.000 1.991 65 K HA -0.173 4.148 4.320 0.001 0.000 0.212 65 K C 2.239 178.896 176.600 0.096 0.000 1.049 65 K CA 1.256 57.594 56.287 0.085 0.000 0.932 65 K CB -0.421 32.100 32.500 0.035 0.000 0.717 65 K HN 0.229 nan 8.250 nan 0.000 0.441 66 L N 0.005 121.267 121.223 0.064 0.000 2.042 66 L HA -0.204 4.137 4.340 0.001 0.000 0.210 66 L C 2.580 179.546 176.870 0.160 0.000 1.076 66 L CA 1.437 56.267 54.840 -0.017 0.000 0.749 66 L CB -0.577 41.331 42.059 -0.252 0.000 0.893 66 L HN 0.174 nan 8.230 nan 0.000 0.432 67 F N 1.211 121.258 119.950 0.161 0.000 2.095 67 F HA -0.251 4.276 4.527 0.001 0.000 0.298 67 F C 2.207 178.161 175.800 0.255 0.000 1.104 67 F CA 1.996 60.163 58.000 0.278 0.000 1.232 67 F CB -0.318 38.881 39.000 0.331 0.000 0.987 67 F HN 0.109 nan 8.300 nan 0.000 0.475 68 N N -0.328 118.455 118.700 0.138 0.000 2.104 68 N HA -0.237 4.503 4.740 0.001 0.000 0.190 68 N C 1.698 177.178 175.510 -0.049 0.000 1.024 68 N CA 1.506 54.552 53.050 -0.006 0.000 0.853 68 N CB -0.203 38.333 38.487 0.081 0.000 1.008 68 N HN 0.506 nan 8.380 nan 0.000 0.424 69 Q N 0.529 120.330 119.800 0.003 0.000 2.079 69 Q HA -0.126 4.215 4.340 0.001 0.000 0.200 69 Q C 1.140 177.130 176.000 -0.018 0.000 0.974 69 Q CA 1.032 56.835 55.803 -0.000 0.000 0.840 69 Q CB 0.073 28.824 28.738 0.022 0.000 0.898 69 Q HN 0.327 nan 8.270 nan 0.000 0.430 70 D N 0.021 120.418 120.400 -0.004 0.000 2.144 70 D HA -0.111 4.530 4.640 0.001 0.000 0.199 70 D C 1.933 178.195 176.300 -0.064 0.000 0.984 70 D CA 0.761 54.730 54.000 -0.053 0.000 0.834 70 D CB -0.026 40.772 40.800 -0.003 0.000 0.955 70 D HN 0.035 nan 8.370 nan 0.000 0.465 71 V N 1.474 121.339 119.914 -0.081 0.000 2.307 71 V HA -0.213 3.908 4.120 0.001 0.000 0.245 71 V C 1.832 177.914 176.094 -0.020 0.000 1.045 71 V CA 1.737 64.012 62.300 -0.042 0.000 1.024 71 V CB -0.350 31.295 31.823 -0.297 0.000 0.651 71 V HN 0.078 nan 8.190 nan 0.000 0.449 72 D N 0.509 120.883 120.400 -0.042 0.000 2.117 72 D HA -0.138 4.502 4.640 0.001 0.000 0.197 72 D C 2.219 178.494 176.300 -0.043 0.000 0.987 72 D CA 1.657 55.640 54.000 -0.029 0.000 0.829 72 D CB -0.463 40.325 40.800 -0.020 0.000 0.961 72 D HN 0.436 nan 8.370 nan 0.000 0.460 73 A N 1.179 123.968 122.820 -0.050 0.000 1.883 73 A HA -0.104 4.217 4.320 0.001 0.000 0.217 73 A C 2.343 179.881 177.584 -0.078 0.000 1.186 73 A CA 2.508 54.507 52.037 -0.064 0.000 0.624 73 A CB -0.838 18.118 19.000 -0.073 0.000 0.822 73 A HN 0.249 nan 8.150 nan 0.000 0.444 74 A N -0.661 122.112 122.820 -0.078 0.000 1.877 74 A HA -0.027 4.294 4.320 0.001 0.000 0.216 74 A C 2.248 179.785 177.584 -0.079 0.000 1.186 74 A CA 1.891 53.889 52.037 -0.064 0.000 0.620 74 A CB -1.012 17.994 19.000 0.010 0.000 0.822 74 A HN 0.427 nan 8.150 nan 0.000 0.443 75 V N 0.047 119.905 119.914 -0.093 0.000 2.343 75 V HA -0.266 3.854 4.120 0.001 0.000 0.247 75 V C 2.639 178.602 176.094 -0.219 0.000 1.051 75 V CA 2.189 64.356 62.300 -0.222 0.000 1.036 75 V CB -0.837 30.887 31.823 -0.166 0.000 0.654 75 V HN 0.513 nan 8.190 nan 0.000 0.451 76 R N 0.047 120.471 120.500 -0.126 0.000 2.091 76 R HA -0.159 4.181 4.340 0.001 0.000 0.238 76 R C 2.452 178.694 176.300 -0.096 0.000 1.136 76 R CA 1.527 57.568 56.100 -0.098 0.000 0.959 76 R CB -0.625 29.637 30.300 -0.064 0.000 0.856 76 R HN 0.548 nan 8.270 nan 0.000 0.437 77 A N 0.681 123.446 122.820 -0.091 0.000 1.877 77 A HA -0.130 4.190 4.320 0.001 0.000 0.216 77 A C 2.378 179.913 177.584 -0.081 0.000 1.186 77 A CA 1.470 53.462 52.037 -0.075 0.000 0.620 77 A CB -0.646 nan 19.000 nan 0.000 0.822 77 A HN 0.127 nan 8.150 nan 0.000 0.443 78 V N 0.145 119.988 119.914 -0.118 0.000 2.332 78 V HA -0.255 3.866 4.120 0.001 0.000 0.248 78 V C 2.509 178.526 176.094 -0.128 0.000 1.055 78 V CA 2.018 64.241 62.300 -0.128 0.000 1.038 78 V CB -0.674 31.015 31.823 -0.224 0.000 0.651 78 V HN 0.580 nan 8.190 nan 0.000 0.450 79 L N -0.861 120.257 121.223 -0.176 0.000 2.275 79 L HA -0.092 4.249 4.340 0.001 0.000 0.215 79 L C 2.499 179.337 176.870 -0.054 0.000 1.119 79 L CA 1.206 55.977 54.840 -0.114 0.000 0.790 79 L CB -0.447 41.539 42.059 -0.121 0.000 0.919 79 L HN 0.204 nan 8.230 nan 0.000 0.443 80 R N -0.571 119.896 120.500 -0.055 0.000 2.280 80 R HA 0.052 4.392 4.340 0.001 0.000 0.195 80 R C 0.643 176.929 176.300 -0.023 0.000 0.935 80 R CA -0.124 55.956 56.100 -0.034 0.000 1.033 80 R CB 0.145 30.423 30.300 -0.037 0.000 0.964 80 R HN 0.212 nan 8.270 nan 0.000 0.489 81 N N 0.343 119.029 118.700 -0.023 0.000 2.434 81 N HA 0.082 4.823 4.740 0.001 0.000 0.272 81 N C 0.341 175.853 175.510 0.003 0.000 1.040 81 N CA 0.087 53.132 53.050 -0.009 0.000 0.956 81 N CB 1.794 40.278 38.487 -0.005 0.000 1.108 81 N HN 0.023 nan 8.380 nan 0.000 0.481 82 A N 4.506 127.329 122.820 0.004 0.000 1.969 82 A HA -0.135 4.186 4.320 0.001 0.000 0.218 82 A C 1.827 179.420 177.584 0.014 0.000 1.169 82 A CA 1.418 53.460 52.037 0.008 0.000 0.635 82 A CB -0.028 18.974 19.000 0.003 0.000 0.810 82 A HN 0.753 nan 8.150 nan 0.000 0.445 83 K N -0.384 120.026 120.400 0.016 0.000 2.137 83 K HA 0.213 4.533 4.320 0.001 0.000 0.202 83 K C 1.579 178.203 176.600 0.040 0.000 1.052 83 K CA 0.880 57.180 56.287 0.022 0.000 0.961 83 K CB -0.167 32.346 32.500 0.021 0.000 0.741 83 K HN 0.425 nan 8.250 nan 0.000 0.452 84 L N 0.759 122.010 121.223 0.047 0.000 2.298 84 L HA 0.076 4.417 4.340 0.001 0.000 0.209 84 L C 2.426 179.357 176.870 0.101 0.000 1.084 84 L CA 0.409 55.294 54.840 0.076 0.000 0.816 84 L CB -0.248 41.852 42.059 0.069 0.000 0.967 84 L HN 0.117 nan 8.230 nan 0.000 0.460 85 K N 1.304 121.745 120.400 0.068 0.000 2.020 85 K HA -0.195 4.126 4.320 0.001 0.000 0.212 85 K C -0.580 176.104 176.600 0.140 0.000 1.050 85 K CA 1.932 58.272 56.287 0.089 0.000 0.929 85 K CB -0.986 31.541 32.500 0.045 0.000 0.714 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.102 nan 4.420 nan 0.000 0.218 86 P C 1.656 179.016 177.300 0.100 0.000 1.149 86 P CA 0.951 64.101 63.100 0.083 0.000 0.817 86 P CB -0.085 31.643 31.700 0.047 0.000 0.785 87 V N -0.696 119.286 119.914 0.114 0.000 2.237 87 V HA -0.265 3.856 4.120 0.001 0.000 0.245 87 V C 2.552 178.738 176.094 0.154 0.000 1.046 87 V CA 1.852 64.224 62.300 0.119 0.000 1.007 87 V CB -1.676 30.218 31.823 0.119 0.000 0.638 87 V HN -0.018 nan 8.190 nan 0.000 0.445 88 Y N 1.476 121.819 120.300 0.072 0.000 2.114 88 Y HA -0.308 4.242 4.550 0.001 0.000 0.282 88 Y C 2.395 178.337 175.900 0.069 0.000 1.165 88 Y CA 2.261 60.407 58.100 0.077 0.000 1.148 88 Y CB -0.347 38.151 38.460 0.065 0.000 0.972 88 Y HN 0.293 nan 8.280 nan 0.000 0.504 89 D N -0.845 119.676 120.400 0.203 0.000 2.218 89 D HA -0.156 4.485 4.640 0.001 0.000 0.204 89 D C 2.393 178.708 176.300 0.024 0.000 0.976 89 D CA 1.567 55.629 54.000 0.102 0.000 0.853 89 D CB -0.301 40.576 40.800 0.128 0.000 0.939 89 D HN 0.526 nan 8.370 nan 0.000 0.481 90 S N -0.619 115.106 115.700 0.042 0.000 2.439 90 S HA 0.037 4.508 4.470 0.001 0.000 0.224 90 S C 1.175 175.810 174.600 0.059 0.000 1.029 90 S CA -0.170 58.061 58.200 0.051 0.000 0.946 90 S CB -0.249 62.990 63.200 0.066 0.000 0.797 90 S HN 0.095 nan 8.310 nan 0.000 0.504 91 L N 3.515 124.761 121.223 0.039 0.000 2.473 91 L HA 0.201 4.542 4.340 0.001 0.000 0.268 91 L C 0.680 177.521 176.870 -0.048 0.000 1.215 91 L CA -0.401 54.464 54.840 0.042 0.000 0.823 91 L CB 0.171 42.243 42.059 0.021 0.000 1.099 91 L HN 0.484 nan 8.230 nan 0.000 0.483 92 D N 1.330 121.698 120.400 -0.053 0.000 2.383 92 D HA 0.128 4.769 4.640 0.001 0.000 0.248 92 D C 0.743 176.965 176.300 -0.131 0.000 1.170 92 D CA -0.134 53.813 54.000 -0.089 0.000 0.977 92 D CB 1.399 42.129 40.800 -0.116 0.000 1.120 92 D HN 0.567 nan 8.370 nan 0.000 0.481 93 A N 0.876 123.631 122.820 -0.108 0.000 1.940 93 A HA -0.132 4.189 4.320 0.001 0.000 0.219 93 A C 2.334 179.831 177.584 -0.144 0.000 1.176 93 A CA 1.624 53.612 52.037 -0.082 0.000 0.631 93 A CB -0.891 18.111 19.000 0.003 0.000 0.814 93 A HN 0.453 nan 8.150 nan 0.000 0.446 94 V N -0.238 119.494 119.914 -0.303 0.000 2.270 94 V HA -0.253 3.868 4.120 0.001 0.000 0.245 94 V C 2.612 178.393 176.094 -0.521 0.000 1.043 94 V CA 2.225 64.113 62.300 -0.686 0.000 1.014 94 V CB -0.821 30.425 31.823 -0.962 0.000 0.645 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 R N -0.370 119.926 120.500 -0.339 0.000 2.096 95 R HA -0.101 4.239 4.340 0.001 0.000 0.235 95 R C 2.564 178.858 176.300 -0.010 0.000 1.127 95 R CA 1.285 57.296 56.100 -0.149 0.000 0.968 95 R CB -0.330 29.929 30.300 -0.068 0.000 0.861 95 R HN 0.454 nan 8.270 nan 0.000 0.440 96 R N 0.254 120.713 120.500 -0.068 0.000 2.103 96 R HA -0.155 4.186 4.340 0.001 0.000 0.242 96 R C 2.315 178.642 176.300 0.046 0.000 1.142 96 R CA 1.562 57.636 56.100 -0.043 0.000 0.960 96 R CB -0.391 29.775 30.300 -0.222 0.000 0.858 96 R HN 0.222 nan 8.270 nan 0.000 0.439 97 A N 1.011 123.826 122.820 -0.009 0.000 1.908 97 A HA -0.165 4.155 4.320 0.001 0.000 0.218 97 A C 2.358 179.919 177.584 -0.037 0.000 1.181 97 A CA 1.797 53.854 52.037 0.033 0.000 0.627 97 A CB -0.698 18.375 19.000 0.122 0.000 0.818 97 A HN 0.432 nan 8.150 nan 0.000 0.445 98 A N -0.623 122.095 122.820 -0.170 0.000 1.902 98 A HA -0.036 4.285 4.320 0.001 0.000 0.217 98 A C 2.145 179.662 177.584 -0.112 0.000 1.181 98 A CA 1.737 53.575 52.037 -0.331 0.000 0.623 98 A CB -0.610 17.823 19.000 -0.944 0.000 0.818 98 A HN 0.682 nan 8.150 nan 0.000 0.443 99 L N -0.492 120.814 121.223 0.139 0.000 2.017 99 L HA -0.122 4.219 4.340 0.001 0.000 0.208 99 L C 2.164 179.139 176.870 0.174 0.000 1.073 99 L CA 1.879 56.885 54.840 0.277 0.000 0.745 99 L CB -0.469 41.794 42.059 0.340 0.000 0.894 99 L HN 0.318 nan 8.230 nan 0.000 0.432 100 I N 0.211 120.889 120.570 0.179 0.000 2.286 100 I HA -0.277 3.894 4.170 0.001 0.000 0.248 100 I C 2.405 178.633 176.117 0.186 0.000 1.115 100 I CA 1.214 62.633 61.300 0.198 0.000 1.392 100 I CB -0.856 37.279 38.000 0.225 0.000 1.065 100 I HN 0.452 nan 8.210 nan 0.000 0.418 101 N N 0.859 119.596 118.700 0.063 0.000 2.069 101 N HA -0.224 4.517 4.740 0.001 0.000 0.191 101 N C 1.925 177.500 175.510 0.109 0.000 1.031 101 N CA 1.842 54.907 53.050 0.024 0.000 0.852 101 N CB -0.142 38.318 38.487 -0.045 0.000 1.018 101 N HN 0.298 nan 8.380 nan 0.000 0.423 102 M N 0.038 119.661 119.600 0.039 0.000 2.108 102 M HA -0.149 4.331 4.480 0.001 0.000 0.261 102 M C 2.258 178.575 176.300 0.029 0.000 1.066 102 M CA 1.119 56.387 55.300 -0.054 0.000 1.107 102 M CB -0.238 32.228 32.600 -0.223 0.000 1.356 102 M HN -0.036 nan 8.290 nan 0.000 0.406 103 V N -0.037 119.940 119.914 0.105 0.000 2.287 103 V HA -0.300 3.821 4.120 0.001 0.000 0.248 103 V C 2.069 178.262 176.094 0.165 0.000 1.053 103 V CA 2.072 64.445 62.300 0.121 0.000 1.027 103 V CB -0.721 31.181 31.823 0.132 0.000 0.646 103 V HN 0.335 nan 8.190 nan 0.000 0.447 104 F N -0.192 119.779 119.950 0.035 0.000 2.095 104 F HA -0.264 4.264 4.527 0.001 0.000 0.298 104 F C 2.716 178.555 175.800 0.065 0.000 1.104 104 F CA 2.182 60.217 58.000 0.059 0.000 1.232 104 F CB -0.186 38.874 39.000 0.100 0.000 0.987 104 F HN 0.130 nan 8.300 nan 0.000 0.475 105 Q N 0.393 120.354 119.800 0.269 0.000 2.084 105 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 105 Q C 1.670 177.750 176.000 0.134 0.000 0.978 105 Q CA 2.004 57.926 55.803 0.198 0.000 0.844 105 Q CB 0.006 28.861 28.738 0.195 0.000 0.898 105 Q HN 0.551 nan 8.270 nan 0.000 0.426 106 M N -3.130 116.520 119.600 0.084 0.000 2.340 106 M HA 0.454 4.935 4.480 0.001 0.000 0.345 106 M C 0.254 176.586 176.300 0.054 0.000 1.008 106 M CA 0.211 55.555 55.300 0.073 0.000 0.987 106 M CB 1.767 34.407 32.600 0.065 0.000 1.598 106 M HN 0.076 nan 8.290 nan 0.000 0.569 107 G N 2.452 111.272 108.800 0.033 0.000 2.692 107 G HA2 -0.201 3.760 3.960 0.001 0.000 0.686 107 G HA3 -0.201 3.760 3.960 0.001 0.000 0.686 107 G C -0.012 174.902 174.900 0.024 0.000 1.243 107 G CA 0.057 45.162 45.100 0.009 0.000 0.782 107 G HN 0.673 nan 8.290 nan 0.000 0.625 108 E N -0.240 119.964 120.200 0.006 0.000 2.077 108 E HA -0.158 4.192 4.350 0.001 0.000 0.193 108 E C 2.233 178.855 176.600 0.037 0.000 0.989 108 E CA 2.142 58.553 56.400 0.019 0.000 0.800 108 E CB -0.327 29.371 29.700 -0.003 0.000 0.746 108 E HN 0.575 nan 8.360 nan 0.000 0.452 109 T N 0.245 114.815 114.554 0.026 0.000 2.684 109 T HA -0.126 4.224 4.350 0.001 0.000 0.267 109 T C 1.753 176.488 174.700 0.057 0.000 1.036 109 T CA 1.467 63.586 62.100 0.032 0.000 1.148 109 T CB -0.701 68.176 68.868 0.015 0.000 0.863 109 T HN 0.487 nan 8.240 nan 0.000 0.436 110 G N 0.824 109.670 108.800 0.075 0.000 2.422 110 G HA2 -0.160 3.800 3.960 0.001 0.000 0.218 110 G HA3 -0.160 3.800 3.960 0.001 0.000 0.218 110 G C 1.692 176.753 174.900 0.269 0.000 1.146 110 G CA 0.875 46.049 45.100 0.122 0.000 0.769 110 G HN 0.452 nan 8.290 nan 0.000 0.547 111 V N 1.415 121.459 119.914 0.216 0.000 2.427 111 V HA -0.071 4.050 4.120 0.001 0.000 0.248 111 V C 3.262 179.533 176.094 0.295 0.000 1.051 111 V CA 1.835 64.287 62.300 0.254 0.000 1.048 111 V CB -0.717 31.158 31.823 0.086 0.000 0.666 111 V HN 0.452 nan 8.190 nan 0.000 0.456 112 A N 0.636 123.558 122.820 0.170 0.000 2.067 112 A HA -0.011 4.310 4.320 0.001 0.000 0.219 112 A C 2.326 179.980 177.584 0.117 0.000 1.158 112 A CA 1.479 53.591 52.037 0.125 0.000 0.661 112 A CB -0.940 18.101 19.000 0.067 0.000 0.801 112 A HN 0.537 nan 8.150 nan 0.000 0.452 113 G N -1.296 107.568 108.800 0.106 0.000 2.498 113 G HA2 -0.065 3.896 3.960 0.001 0.000 0.219 113 G HA3 -0.065 3.896 3.960 0.001 0.000 0.219 113 G C 0.529 175.385 174.900 -0.073 0.000 1.119 113 G CA 0.171 45.259 45.100 -0.020 0.000 0.766 113 G HN 0.441 nan 8.290 nan 0.000 0.552 114 F N 2.264 122.237 119.950 0.039 0.000 2.666 114 F HA 0.187 4.715 4.527 0.001 0.000 0.362 114 F C 2.012 177.787 175.800 -0.041 0.000 1.190 114 F CA -0.171 57.854 58.000 0.041 0.000 1.328 114 F CB -0.305 38.789 39.000 0.157 0.000 1.682 114 F HN -0.073 nan 8.300 nan 0.000 0.623 115 T N -0.432 114.144 114.554 0.037 0.000 2.624 115 T HA -0.255 4.096 4.350 0.001 0.000 0.268 115 T C 1.957 176.599 174.700 -0.097 0.000 1.041 115 T CA 1.831 63.916 62.100 -0.025 0.000 1.159 115 T CB -0.075 68.763 68.868 -0.049 0.000 0.863 115 T HN 0.393 nan 8.240 nan 0.000 0.434 116 N N 0.760 119.386 118.700 -0.125 0.000 2.207 116 N HA 0.039 4.780 4.740 0.001 0.000 0.182 116 N C 2.243 177.550 175.510 -0.338 0.000 1.020 116 N CA 0.848 53.739 53.050 -0.266 0.000 0.858 116 N CB -0.495 37.876 38.487 -0.193 0.000 0.991 116 N HN 0.280 nan 8.380 nan 0.000 0.427 117 S N 2.138 117.717 115.700 -0.202 0.000 2.356 117 S HA -0.063 4.407 4.470 0.001 0.000 0.223 117 S C 2.163 176.564 174.600 -0.333 0.000 1.032 117 S CA 0.994 58.959 58.200 -0.391 0.000 1.005 117 S CB -0.397 62.083 63.200 -1.201 0.000 0.867 117 S HN 0.501 nan 8.310 nan 0.000 0.449 118 I N -0.075 120.383 120.570 -0.186 0.000 2.361 118 I HA -0.108 4.062 4.170 0.001 0.000 0.251 118 I C 2.413 178.470 176.117 -0.099 0.000 1.133 118 I CA 1.403 62.657 61.300 -0.076 0.000 1.413 118 I CB -0.382 37.636 38.000 0.030 0.000 1.073 118 I HN 0.095 nan 8.210 nan 0.000 0.424 119 R N 0.057 120.452 120.500 -0.175 0.000 2.092 119 R HA -0.120 4.220 4.340 0.001 0.000 0.231 119 R C 2.281 178.459 176.300 -0.204 0.000 1.119 119 R CA 1.568 57.541 56.100 -0.212 0.000 0.970 119 R CB -0.313 29.800 30.300 -0.312 0.000 0.864 119 R HN 0.389 nan 8.270 nan 0.000 0.440 120 Y N 0.761 120.965 120.300 -0.160 0.000 2.200 120 Y HA -0.162 4.388 4.550 0.001 0.000 0.290 120 Y C 2.178 177.934 175.900 -0.239 0.000 1.137 120 Y CA 0.904 58.890 58.100 -0.189 0.000 1.163 120 Y CB -0.455 37.900 38.460 -0.175 0.000 0.988 120 Y HN 0.014 nan 8.280 nan 0.000 0.518 121 L N -0.108 121.106 121.223 -0.015 0.000 2.012 121 L HA -0.312 4.029 4.340 0.001 0.000 0.210 121 L C 2.521 179.335 176.870 -0.093 0.000 1.073 121 L CA 2.123 56.958 54.840 -0.007 0.000 0.748 121 L CB -0.732 41.322 42.059 -0.009 0.000 0.891 121 L HN 0.346 nan 8.230 nan 0.000 0.431 122 Q N -0.423 119.333 119.800 -0.074 0.000 2.170 122 Q HA -0.225 4.115 4.340 0.001 0.000 0.203 122 Q C 1.735 177.656 176.000 -0.133 0.000 0.976 122 Q CA 1.386 57.150 55.803 -0.066 0.000 0.858 122 Q CB -0.369 28.344 28.738 -0.042 0.000 0.907 122 Q HN 0.496 nan 8.270 nan 0.000 0.433 123 Q N 0.604 120.296 119.800 -0.180 0.000 2.444 123 Q HA 0.091 4.432 4.340 0.001 0.000 0.206 123 Q C -0.299 175.468 176.000 -0.390 0.000 0.948 123 Q CA 0.259 55.940 55.803 -0.204 0.000 0.946 123 Q CB 0.274 28.935 28.738 -0.129 0.000 1.027 123 Q HN 0.421 nan 8.270 nan 0.000 0.513 124 K N 0.828 120.808 120.400 -0.701 0.000 3.117 124 K HA -0.154 4.167 4.320 0.001 0.000 0.269 124 K C -0.585 175.159 176.600 -1.427 0.000 1.098 124 K CA 0.401 55.778 56.287 -1.517 0.000 0.785 124 K CB -0.849 31.183 32.500 -0.780 0.000 1.242 124 K HN 0.210 nan 8.250 nan 0.000 0.491 125 R N 0.235 120.223 120.500 -0.853 0.000 2.937 125 R HA 0.080 4.421 4.340 0.001 0.000 0.264 125 R C 0.592 176.716 176.300 -0.293 0.000 1.334 125 R CA -0.295 55.522 56.100 -0.472 0.000 1.516 125 R CB -0.074 30.113 30.300 -0.187 0.000 1.187 125 R HN 0.283 nan 8.270 nan 0.000 0.609 126 W N 0.776 122.081 121.300 0.008 0.000 2.317 126 W HA -0.212 4.448 4.660 0.001 0.000 0.318 126 W C 1.289 177.819 176.519 0.017 0.000 1.227 126 W CA 0.596 57.963 57.345 0.036 0.000 1.269 126 W CB -0.145 29.352 29.460 0.061 0.000 1.155 126 W HN 0.345 nan 8.180 nan 0.000 0.484 127 D N 0.178 120.676 120.400 0.163 0.000 2.117 127 D HA -0.177 4.463 4.640 0.001 0.000 0.197 127 D C 2.048 178.319 176.300 -0.049 0.000 0.987 127 D CA 1.790 55.831 54.000 0.068 0.000 0.829 127 D CB -0.492 40.325 40.800 0.027 0.000 0.961 127 D HN 0.338 nan 8.370 nan 0.000 0.460 128 E N 0.728 120.797 120.200 -0.218 0.000 2.077 128 E HA -0.139 4.212 4.350 0.001 0.000 0.193 128 E C 2.130 178.429 176.600 -0.502 0.000 0.989 128 E CA 1.098 57.184 56.400 -0.524 0.000 0.800 128 E CB -0.222 28.897 29.700 -0.967 0.000 0.746 128 E HN 0.228 nan 8.360 nan 0.000 0.452 129 A N 2.009 124.673 122.820 -0.259 0.000 1.902 129 A HA -0.027 4.294 4.320 0.001 0.000 0.217 129 A C 2.504 180.180 177.584 0.153 0.000 1.181 129 A CA 1.688 53.707 52.037 -0.029 0.000 0.623 129 A CB -0.637 18.439 19.000 0.126 0.000 0.818 129 A HN 0.312 nan 8.150 nan 0.000 0.443 130 A N -0.756 122.209 122.820 0.241 0.000 1.902 130 A HA -0.017 4.303 4.320 0.001 0.000 0.217 130 A C 2.332 180.029 177.584 0.187 0.000 1.181 130 A CA 1.765 53.994 52.037 0.320 0.000 0.623 130 A CB -1.060 18.087 19.000 0.245 0.000 0.818 130 A HN 0.764 nan 8.150 nan 0.000 0.443 131 V N 0.678 120.623 119.914 0.052 0.000 2.358 131 V HA -0.237 3.884 4.120 0.001 0.000 0.246 131 V C 2.165 178.266 176.094 0.012 0.000 1.047 131 V CA 2.499 64.796 62.300 -0.004 0.000 1.035 131 V CB -0.745 31.044 31.823 -0.056 0.000 0.658 131 V HN 0.704 nan 8.190 nan 0.000 0.452 132 N N -0.820 117.886 118.700 0.010 0.000 2.084 132 N HA -0.172 4.568 4.740 0.001 0.000 0.190 132 N C 1.875 177.490 175.510 0.175 0.000 1.030 132 N CA 1.828 54.913 53.050 0.058 0.000 0.849 132 N CB -0.222 38.302 38.487 0.061 0.000 1.012 132 N HN 0.475 nan 8.380 nan 0.000 0.423 133 F N 1.635 121.724 119.950 0.231 0.000 2.161 133 F HA -0.085 4.443 4.527 0.001 0.000 0.300 133 F C 2.481 178.401 175.800 0.200 0.000 1.089 133 F CA 0.931 59.150 58.000 0.365 0.000 1.282 133 F CB -0.875 38.392 39.000 0.444 0.000 1.010 133 F HN 0.067 nan 8.300 nan 0.000 0.485 134 A N -0.451 122.440 122.820 0.118 0.000 2.125 134 A HA -0.176 4.144 4.320 0.001 0.000 0.219 134 A C 2.089 179.397 177.584 -0.461 0.000 1.156 134 A CA 1.278 52.992 52.037 -0.539 0.000 0.671 134 A CB -0.608 18.074 19.000 -0.529 0.000 0.794 134 A HN 0.392 nan 8.150 nan 0.000 0.459 135 K N 0.823 121.186 120.400 -0.063 0.000 2.400 135 K HA 0.043 4.364 4.320 0.001 0.000 0.194 135 K C 0.828 177.512 176.600 0.140 0.000 1.033 135 K CA 0.508 56.806 56.287 0.019 0.000 1.021 135 K CB 0.044 32.573 32.500 0.049 0.000 0.808 135 K HN 0.602 nan 8.250 nan 0.000 0.505 136 S N 0.754 116.631 115.700 0.294 0.000 2.608 136 S HA 0.095 4.566 4.470 0.001 0.000 0.261 136 S C 1.045 175.861 174.600 0.360 0.000 1.314 136 S CA -0.593 57.850 58.200 0.405 0.000 0.992 136 S CB 1.618 65.306 63.200 0.812 0.000 0.935 136 S HN 0.204 nan 8.310 nan 0.000 0.564 137 R N -0.467 120.224 120.500 0.319 0.000 2.119 137 R HA -0.029 4.312 4.340 0.001 0.000 0.222 137 R C 2.098 178.609 176.300 0.351 0.000 1.088 137 R CA 1.099 57.357 56.100 0.265 0.000 0.984 137 R CB -0.476 29.934 30.300 0.183 0.000 0.884 137 R HN 0.873 nan 8.270 nan 0.000 0.447 138 W N 0.692 122.162 121.300 0.283 0.000 2.304 138 W HA -0.333 4.327 4.660 0.001 0.000 0.315 138 W C 1.669 178.333 176.519 0.241 0.000 1.233 138 W CA 1.920 59.442 57.345 0.296 0.000 1.261 138 W CB -1.006 28.745 29.460 0.486 0.000 1.150 138 W HN 0.208 nan 8.180 nan 0.000 0.494 139 Y N 1.993 122.246 120.300 -0.079 0.000 2.224 139 Y HA -0.280 4.270 4.550 0.001 0.000 0.289 139 Y C 2.772 178.555 175.900 -0.195 0.000 1.146 139 Y CA 2.613 60.471 58.100 -0.404 0.000 1.182 139 Y CB -0.993 37.350 38.460 -0.194 0.000 0.983 139 Y HN 0.249 nan 8.280 nan 0.000 0.524 140 N N 0.061 118.852 118.700 0.153 0.000 2.270 140 N HA -0.202 4.538 4.740 0.001 0.000 0.181 140 N C 1.601 177.101 175.510 -0.016 0.000 1.016 140 N CA 1.442 54.545 53.050 0.089 0.000 0.870 140 N CB -0.246 38.328 38.487 0.145 0.000 0.979 140 N HN 0.684 nan 8.380 nan 0.000 0.431 141 Q N 0.282 120.091 119.800 0.015 0.000 2.049 141 Q HA -0.050 4.290 4.340 0.001 0.000 0.198 141 Q C 0.346 176.313 176.000 -0.055 0.000 0.971 141 Q CA 1.527 57.341 55.803 0.018 0.000 0.833 141 Q CB -0.441 28.358 28.738 0.101 0.000 0.896 141 Q HN 0.348 nan 8.270 nan 0.000 0.434 142 T N -1.557 112.907 114.554 -0.151 0.000 3.504 142 T HA 0.304 4.654 4.350 0.001 0.000 0.286 142 T C -2.386 172.056 174.700 -0.429 0.000 1.530 142 T CA -1.672 60.310 62.100 -0.197 0.000 1.652 142 T CB 1.370 70.200 68.868 -0.063 0.000 0.895 142 T HN -0.040 nan 8.240 nan 0.000 0.674 143 P HA -0.127 nan 4.420 nan 0.000 0.216 143 P C 1.244 178.203 177.300 -0.568 0.000 1.150 143 P CA 1.136 63.769 63.100 -0.778 0.000 0.837 143 P CB 0.218 31.583 31.700 -0.558 0.000 0.786 144 N N -0.219 118.278 118.700 -0.338 0.000 2.135 144 N HA -0.120 4.620 4.740 0.001 0.000 0.186 144 N C 2.056 177.423 175.510 -0.238 0.000 1.027 144 N CA 0.898 53.797 53.050 -0.253 0.000 0.849 144 N CB -0.614 37.768 38.487 -0.175 0.000 1.002 144 N HN 0.174 nan 8.380 nan 0.000 0.425 145 R N 1.084 121.467 120.500 -0.195 0.000 2.073 145 R HA -0.034 4.307 4.340 0.001 0.000 0.234 145 R C 2.167 178.393 176.300 -0.123 0.000 1.134 145 R CA 1.484 57.527 56.100 -0.095 0.000 0.952 145 R CB -0.268 30.039 30.300 0.011 0.000 0.850 145 R HN 0.152 nan 8.270 nan 0.000 0.433 146 A N 1.162 123.751 122.820 -0.385 0.000 1.917 146 A HA -0.237 4.083 4.320 0.001 0.000 0.219 146 A C 2.043 179.433 177.584 -0.323 0.000 1.182 146 A CA 1.931 53.530 52.037 -0.730 0.000 0.633 146 A CB -0.460 17.575 19.000 -1.608 0.000 0.819 146 A HN 0.386 nan 8.150 nan 0.000 0.448 147 K N -0.766 119.470 120.400 -0.274 0.000 2.032 147 K HA -0.142 4.179 4.320 0.001 0.000 0.209 147 K C 2.380 178.942 176.600 -0.063 0.000 1.048 147 K CA 1.596 57.842 56.287 -0.068 0.000 0.927 147 K CB -0.211 32.231 32.500 -0.096 0.000 0.712 147 K HN 0.422 nan 8.250 nan 0.000 0.441 148 R N 0.501 120.923 120.500 -0.130 0.000 2.080 148 R HA -0.126 4.214 4.340 0.001 0.000 0.236 148 R C 2.289 178.592 176.300 0.005 0.000 1.137 148 R CA 1.335 57.343 56.100 -0.152 0.000 0.943 148 R CB -0.457 29.594 30.300 -0.414 0.000 0.846 148 R HN 0.164 nan 8.270 nan 0.000 0.431 149 I N 1.142 121.735 120.570 0.038 0.000 2.151 149 I HA -0.284 3.886 4.170 0.001 0.000 0.243 149 I C 2.431 178.445 176.117 -0.173 0.000 1.080 149 I CA 1.623 62.885 61.300 -0.065 0.000 1.339 149 I CB -0.831 37.209 38.000 0.067 0.000 1.039 149 I HN 0.194 nan 8.210 nan 0.000 0.409 150 I N 0.779 121.365 120.570 0.027 0.000 2.286 150 I HA -0.291 3.880 4.170 0.001 0.000 0.248 150 I C 2.637 178.830 176.117 0.127 0.000 1.115 150 I CA 1.829 63.234 61.300 0.175 0.000 1.392 150 I CB -0.538 37.605 38.000 0.238 0.000 1.065 150 I HN 0.356 nan 8.210 nan 0.000 0.418 151 T N -1.629 112.952 114.554 0.044 0.000 2.867 151 T HA -0.090 4.260 4.350 0.001 0.000 0.268 151 T C 1.836 176.523 174.700 -0.022 0.000 1.057 151 T CA 1.049 63.164 62.100 0.025 0.000 1.136 151 T CB -0.798 68.070 68.868 -0.000 0.000 0.874 151 T HN 0.137 nan 8.240 nan 0.000 0.466 152 V N 0.507 120.369 119.914 -0.086 0.000 2.307 152 V HA -0.030 4.090 4.120 0.001 0.000 0.245 152 V C 2.378 178.346 176.094 -0.210 0.000 1.045 152 V CA 1.671 63.844 62.300 -0.211 0.000 1.024 152 V CB -0.880 30.762 31.823 -0.302 0.000 0.651 152 V HN 0.490 nan 8.190 nan 0.000 0.449 153 F N -0.046 119.853 119.950 -0.085 0.000 2.134 153 F HA -0.225 4.303 4.527 0.001 0.000 0.299 153 F C 2.751 178.479 175.800 -0.120 0.000 1.097 153 F CA 1.761 59.718 58.000 -0.073 0.000 1.264 153 F CB -0.186 38.916 39.000 0.171 0.000 1.001 153 F HN 0.006 nan 8.300 nan 0.000 0.479 154 R N 0.470 121.096 120.500 0.210 0.000 2.073 154 R HA -0.153 4.187 4.340 0.001 0.000 0.234 154 R C 2.154 178.428 176.300 -0.043 0.000 1.134 154 R CA 2.164 58.359 56.100 0.158 0.000 0.952 154 R CB -0.506 29.888 30.300 0.156 0.000 0.850 154 R HN 0.330 nan 8.270 nan 0.000 0.433 155 T N -4.638 109.846 114.554 -0.115 0.000 3.015 155 T HA 0.224 4.575 4.350 0.001 0.000 0.250 155 T C 1.312 175.848 174.700 -0.274 0.000 1.057 155 T CA 0.385 62.390 62.100 -0.158 0.000 1.066 155 T CB 0.567 69.381 68.868 -0.089 0.000 0.959 155 T HN 0.391 nan 8.240 nan 0.000 0.488 156 G N 1.823 110.402 108.800 -0.369 0.000 2.153 156 G HA2 -0.217 3.744 3.960 0.001 0.000 0.252 156 G HA3 -0.217 3.744 3.960 0.001 0.000 0.252 156 G C 0.220 174.888 174.900 -0.388 0.000 0.994 156 G CA 0.770 45.613 45.100 -0.428 0.000 0.698 156 G HN 1.286 nan 8.290 nan 0.000 0.521 157 T N -4.392 109.969 114.554 -0.321 0.000 2.916 157 T HA 0.572 4.922 4.350 0.001 0.000 0.292 157 T C 0.571 175.121 174.700 -0.250 0.000 1.064 157 T CA -0.432 61.502 62.100 -0.277 0.000 1.011 157 T CB 1.352 70.168 68.868 -0.087 0.000 1.152 157 T HN 0.294 nan 8.240 nan 0.000 0.510 158 W N 0.228 121.524 121.300 -0.006 0.000 3.345 158 W HA 0.209 4.870 4.660 0.001 0.000 0.282 158 W C 1.081 177.649 176.519 0.081 0.000 1.302 158 W CA -0.500 56.872 57.345 0.045 0.000 1.724 158 W CB -0.253 29.218 29.460 0.018 0.000 1.104 158 W HN 0.723 nan 8.180 nan 0.000 0.694 159 D N 1.256 121.786 120.400 0.217 0.000 2.157 159 D HA -0.282 4.358 4.640 0.001 0.000 0.191 159 D C 2.257 178.613 176.300 0.094 0.000 1.004 159 D CA 2.221 56.298 54.000 0.129 0.000 0.854 159 D CB -0.834 40.002 40.800 0.058 0.000 0.936 159 D HN 0.173 nan 8.370 nan 0.000 0.446 160 A N -0.629 122.236 122.820 0.074 0.000 2.024 160 A HA -0.193 4.128 4.320 0.001 0.000 0.220 160 A C 1.734 179.191 177.584 -0.210 0.000 1.164 160 A CA 1.169 53.159 52.037 -0.078 0.000 0.643 160 A CB -0.732 18.188 19.000 -0.133 0.000 0.806 160 A HN 0.353 nan 8.150 nan 0.000 0.451 161 Y N -0.560 119.778 120.300 0.064 0.000 2.497 161 Y HA 0.174 4.725 4.550 0.001 0.000 0.265 161 Y C 0.718 176.622 175.900 0.007 0.000 1.111 161 Y CA -0.132 57.991 58.100 0.039 0.000 1.288 161 Y CB 0.189 38.695 38.460 0.078 0.000 1.082 161 Y HN 0.066 nan 8.280 nan 0.000 0.536 162 K N 2.170 122.650 120.400 0.134 0.000 2.550 162 K HA -0.164 4.156 4.320 0.001 0.000 0.280 162 K C 0.287 176.898 176.600 0.018 0.000 0.987 162 K CA 0.564 56.890 56.287 0.065 0.000 1.048 162 K CB -0.031 32.504 32.500 0.059 0.000 0.879 162 K HN 0.306 nan 8.250 nan 0.000 0.491 163 N N 1.082 119.783 118.700 0.002 0.000 2.701 163 N HA -0.247 4.494 4.740 0.001 0.000 0.250 163 N C -0.711 174.787 175.510 -0.020 0.000 1.046 163 N CA 0.797 53.839 53.050 -0.013 0.000 0.733 163 N CB -0.685 37.794 38.487 -0.014 0.000 0.973 163 N HN 0.290 nan 8.380 nan 0.000 0.541 164 L N 0.000 121.214 121.223 -0.015 0.000 2.949 164 L HA 0.000 4.341 4.340 0.001 0.000 0.249 164 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 164 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502