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 1f5f_1_A DATA FIRST_RESID 13 DATA SEQUENCE PPAVHLSNGP GQEPIAVMTF DLTKITKTSS SFEVRTWDPE GVIFYGDTNP DATA SEQUENCE KDDWFMLGLR DGRPEIQLHN HWAQLTVGAG PRLDDGRWHQ VEVKMEGDSV DATA SEQUENCE LLEVDGEEVL RLRQVSGPLX XXXHPIMRIA LGGLLFPASN LRLPLVPALD DATA SEQUENCE GcLRRDSWLD KQAEISASAP TSLRSc 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.265 177.300 -0.058 0.000 1.155 13 P CA 0.000 63.049 63.100 -0.086 0.000 0.800 13 P CB 0.000 31.629 31.700 -0.118 0.000 0.726 14 P HA 0.434 nan 4.420 nan 0.000 0.264 14 P C -0.944 176.380 177.300 0.040 0.000 1.229 14 P CA 0.035 63.148 63.100 0.022 0.000 0.780 14 P CB 0.265 31.982 31.700 0.028 0.000 0.808 15 A N 3.782 126.654 122.820 0.087 0.000 2.301 15 A HA 0.582 4.903 4.320 0.002 0.000 0.312 15 A C 0.266 177.956 177.584 0.176 0.000 1.182 15 A CA -0.609 51.528 52.037 0.166 0.000 0.826 15 A CB 1.094 20.284 19.000 0.317 0.000 1.134 15 A HN 0.506 nan 8.150 nan 0.000 0.501 16 V N 0.491 120.514 119.914 0.183 0.000 2.881 16 V HA 0.580 4.701 4.120 0.002 0.000 0.316 16 V C -0.060 176.145 176.094 0.184 0.000 1.070 16 V CA -0.808 61.596 62.300 0.174 0.000 0.976 16 V CB 1.178 33.087 31.823 0.142 0.000 1.038 16 V HN 0.946 nan 8.190 nan 0.000 0.446 17 H N 1.688 120.815 119.070 0.096 0.000 2.722 17 H HA 0.436 4.993 4.556 0.002 0.000 0.328 17 H C 0.638 176.005 175.328 0.064 0.000 1.067 17 H CA -0.095 56.000 56.048 0.079 0.000 1.447 17 H CB 1.308 31.106 29.762 0.060 0.000 1.469 17 H HN 0.745 nan 8.280 nan 0.000 0.544 18 L N 3.111 124.307 121.223 -0.045 0.000 2.599 18 L HA 0.055 4.396 4.340 0.002 0.000 0.230 18 L C 0.298 177.248 176.870 0.133 0.000 1.141 18 L CA 0.480 55.346 54.840 0.043 0.000 0.877 18 L CB 0.106 42.159 42.059 -0.010 0.000 1.009 18 L HN 0.476 nan 8.230 nan 0.000 0.447 19 S N -0.356 115.574 115.700 0.383 0.000 2.689 19 S HA 0.278 4.750 4.470 0.002 0.000 0.274 19 S C -0.957 173.757 174.600 0.189 0.000 1.176 19 S CA -0.845 57.499 58.200 0.240 0.000 1.014 19 S CB 1.113 64.410 63.200 0.163 0.000 1.071 19 S HN 0.062 nan 8.310 nan 0.000 0.478 20 N N 3.247 121.982 118.700 0.058 0.000 2.419 20 N HA 0.562 5.303 4.740 0.002 0.000 0.264 20 N C 1.194 176.687 175.510 -0.028 0.000 1.031 20 N CA 1.635 54.664 53.050 -0.034 0.000 0.951 20 N CB 1.003 39.465 38.487 -0.041 0.000 1.101 20 N HN 1.200 nan 8.380 nan 0.000 0.488 21 G N 5.149 113.918 108.800 -0.050 0.000 2.675 21 G HA2 -0.290 3.671 3.960 0.002 0.000 0.312 21 G HA3 -0.290 3.671 3.960 0.002 0.000 0.312 21 G C -1.525 173.372 174.900 -0.005 0.000 1.186 21 G CA 0.304 45.386 45.100 -0.030 0.000 0.965 21 G HN 0.646 nan 8.290 nan 0.000 0.548 22 P HA 0.345 nan 4.420 nan 0.000 0.261 22 P C 0.880 178.181 177.300 0.002 0.000 1.352 22 P CA 1.264 64.364 63.100 -0.000 0.000 0.891 22 P CB 0.084 31.780 31.700 -0.007 0.000 1.383 23 G N 1.581 110.385 108.800 0.007 0.000 2.369 23 G HA2 -0.305 3.656 3.960 0.002 0.000 0.286 23 G HA3 -0.305 3.656 3.960 0.002 0.000 0.286 23 G C 0.535 175.425 174.900 -0.017 0.000 0.938 23 G CA 0.359 45.462 45.100 0.004 0.000 1.271 23 G HN 0.402 nan 8.290 nan 0.000 0.488 24 Q N -0.583 119.201 119.800 -0.027 0.000 2.396 24 Q HA 0.162 4.503 4.340 0.002 0.000 0.220 24 Q C 1.235 177.197 176.000 -0.063 0.000 0.900 24 Q CA 1.179 56.957 55.803 -0.042 0.000 0.925 24 Q CB 0.442 29.158 28.738 -0.036 0.000 1.065 24 Q HN 0.914 nan 8.270 nan 0.000 0.535 25 E N 0.243 120.408 120.200 -0.059 0.000 2.429 25 E HA 0.450 4.801 4.350 0.002 0.000 0.276 25 E C -2.798 173.762 176.600 -0.067 0.000 0.953 25 E CA -2.401 53.952 56.400 -0.079 0.000 0.787 25 E CB 1.523 31.180 29.700 -0.071 0.000 1.307 25 E HN -0.231 nan 8.360 nan 0.000 0.458 26 P HA 0.051 nan 4.420 nan 0.000 0.271 26 P C 1.004 178.277 177.300 -0.045 0.000 1.233 26 P CA -0.189 62.870 63.100 -0.068 0.000 0.789 26 P CB 0.737 32.384 31.700 -0.088 0.000 0.951 27 I N -2.050 118.501 120.570 -0.031 0.000 2.716 27 I HA 0.315 4.487 4.170 0.002 0.000 0.259 27 I C 0.595 176.692 176.117 -0.033 0.000 1.172 27 I CA 0.497 61.788 61.300 -0.015 0.000 1.478 27 I CB -0.124 37.887 38.000 0.018 0.000 1.104 27 I HN 0.226 nan 8.210 nan 0.000 0.439 28 A N 0.569 123.352 122.820 -0.061 0.000 2.577 28 A HA 0.707 5.028 4.320 0.002 0.000 0.297 28 A C -1.203 176.321 177.584 -0.101 0.000 1.060 28 A CA -0.420 51.572 52.037 -0.075 0.000 0.697 28 A CB 1.683 20.633 19.000 -0.084 0.000 1.281 28 A HN -0.025 nan 8.150 nan 0.000 0.402 29 V N 2.400 122.264 119.914 -0.083 0.000 2.443 29 V HA 0.553 4.675 4.120 0.002 0.000 0.293 29 V C -0.330 175.718 176.094 -0.076 0.000 1.021 29 V CA -0.138 62.123 62.300 -0.065 0.000 0.848 29 V CB 1.271 33.074 31.823 -0.035 0.000 0.998 29 V HN 0.905 nan 8.190 nan 0.000 0.424 30 M N 3.218 122.773 119.600 -0.074 0.000 2.404 30 M HA 0.608 5.089 4.480 0.002 0.000 0.338 30 M C -0.181 176.038 176.300 -0.135 0.000 1.150 30 M CA -0.111 55.098 55.300 -0.152 0.000 1.016 30 M CB 2.140 34.620 32.600 -0.200 0.000 1.672 30 M HN 0.535 nan 8.290 nan 0.000 0.448 31 T N 2.642 117.016 114.554 -0.299 0.000 2.807 31 T HA 0.715 5.066 4.350 0.002 0.000 0.279 31 T C -1.138 173.357 174.700 -0.342 0.000 0.993 31 T CA -0.436 61.577 62.100 -0.146 0.000 0.970 31 T CB 0.588 69.425 68.868 -0.052 0.000 0.950 31 T HN 0.290 nan 8.240 nan 0.000 0.441 32 F N 1.392 121.370 119.950 0.048 0.000 2.540 32 F HA 0.372 4.900 4.527 0.001 0.000 0.317 32 F C 0.303 176.134 175.800 0.051 0.000 1.104 32 F CA -1.344 56.684 58.000 0.047 0.000 0.913 32 F CB 1.382 40.412 39.000 0.050 0.000 1.170 32 F HN 0.388 nan 8.300 nan 0.000 0.450 33 D N 2.910 123.441 120.400 0.219 0.000 2.374 33 D HA 0.088 4.729 4.640 0.002 0.000 0.240 33 D C 0.920 177.309 176.300 0.148 0.000 1.229 33 D CA 0.039 54.129 54.000 0.150 0.000 0.895 33 D CB 0.832 41.692 40.800 0.099 0.000 1.046 33 D HN 0.394 nan 8.370 nan 0.000 0.498 34 L N 3.826 125.130 121.223 0.135 0.000 2.127 34 L HA -0.139 4.203 4.340 0.002 0.000 0.211 34 L C 2.542 179.457 176.870 0.074 0.000 1.089 34 L CA 1.926 56.828 54.840 0.104 0.000 0.757 34 L CB -1.062 41.062 42.059 0.108 0.000 0.899 34 L HN 0.678 nan 8.230 nan 0.000 0.434 35 T N -4.603 109.995 114.554 0.073 0.000 3.072 35 T HA -0.145 4.207 4.350 0.002 0.000 0.266 35 T C 1.815 176.544 174.700 0.048 0.000 1.127 35 T CA 0.859 62.992 62.100 0.054 0.000 1.107 35 T CB -0.184 68.715 68.868 0.052 0.000 0.910 35 T HN 0.253 nan 8.240 nan 0.000 0.513 36 K N -0.129 120.308 120.400 0.063 0.000 2.352 36 K HA 0.313 4.634 4.320 0.002 0.000 0.194 36 K C 0.215 176.849 176.600 0.056 0.000 1.038 36 K CA -0.150 56.173 56.287 0.060 0.000 1.023 36 K CB 0.153 32.699 32.500 0.077 0.000 0.840 36 K HN 0.411 nan 8.250 nan 0.000 0.519 37 I N 1.826 122.428 120.570 0.053 0.000 2.533 37 I HA -0.096 4.075 4.170 0.002 0.000 0.284 37 I C 1.411 177.529 176.117 0.001 0.000 1.109 37 I CA 0.581 61.897 61.300 0.026 0.000 1.412 37 I CB 1.319 39.316 38.000 -0.005 0.000 1.396 37 I HN 0.124 nan 8.210 nan 0.000 0.543 38 T N 1.249 115.801 114.554 -0.004 0.000 3.004 38 T HA 0.205 4.556 4.350 0.002 0.000 0.266 38 T C 0.403 175.085 174.700 -0.030 0.000 0.986 38 T CA -0.419 61.672 62.100 -0.015 0.000 0.902 38 T CB 0.078 68.942 68.868 -0.007 0.000 1.118 38 T HN 0.383 nan 8.240 nan 0.000 0.522 39 K N 2.955 123.333 120.400 -0.037 0.000 2.339 39 K HA 0.459 4.780 4.320 0.002 0.000 0.264 39 K C -0.203 176.346 176.600 -0.085 0.000 0.986 39 K CA -0.328 55.926 56.287 -0.055 0.000 0.866 39 K CB 1.104 33.575 32.500 -0.048 0.000 1.103 39 K HN 0.157 nan 8.250 nan 0.000 0.441 40 T N 0.487 114.988 114.554 -0.089 0.000 3.278 40 T HA 0.317 4.668 4.350 0.002 0.000 0.246 40 T C -0.439 174.195 174.700 -0.110 0.000 1.281 40 T CA -0.584 61.449 62.100 -0.111 0.000 1.281 40 T CB -0.359 68.446 68.868 -0.105 0.000 1.064 40 T HN 0.404 nan 8.240 nan 0.000 0.628 41 S N -0.103 115.529 115.700 -0.113 0.000 2.579 41 S HA 0.844 5.315 4.470 0.002 0.000 0.272 41 S C -0.981 173.541 174.600 -0.129 0.000 1.141 41 S CA -0.814 57.324 58.200 -0.105 0.000 0.843 41 S CB 1.969 65.114 63.200 -0.093 0.000 1.122 41 S HN 0.347 nan 8.310 nan 0.000 0.468 42 S N 1.036 116.658 115.700 -0.130 0.000 2.549 42 S HA 0.943 5.415 4.470 0.002 0.000 0.280 42 S C -1.080 173.373 174.600 -0.245 0.000 1.109 42 S CA -0.790 57.269 58.200 -0.235 0.000 0.905 42 S CB 1.708 64.748 63.200 -0.266 0.000 1.081 42 S HN 1.443 nan 8.310 nan 0.000 0.477 43 S N 1.077 116.548 115.700 -0.381 0.000 2.537 43 S HA 0.916 5.387 4.470 0.002 0.000 0.271 43 S C -1.120 173.299 174.600 -0.301 0.000 1.148 43 S CA -1.014 56.981 58.200 -0.342 0.000 0.868 43 S CB 1.116 64.157 63.200 -0.265 0.000 1.115 43 S HN 1.120 nan 8.310 nan 0.000 0.461 44 F N -1.471 118.336 119.950 -0.237 0.000 2.807 44 F HA 0.786 5.314 4.527 0.002 0.000 0.316 44 F C -1.419 174.373 175.800 -0.013 0.000 1.162 44 F CA -1.066 56.835 58.000 -0.165 0.000 0.910 44 F CB 0.707 39.610 39.000 -0.162 0.000 1.314 44 F HN 0.601 nan 8.300 nan 0.000 0.454 45 E N 1.001 121.355 120.200 0.256 0.000 2.212 45 E HA 0.673 5.025 4.350 0.002 0.000 0.268 45 E C -1.637 175.343 176.600 0.633 0.000 0.902 45 E CA -1.305 55.260 56.400 0.276 0.000 0.779 45 E CB 3.125 32.875 29.700 0.084 0.000 1.172 45 E HN 0.610 nan 8.360 nan 0.000 0.409 46 V N 2.633 122.927 119.914 0.633 0.000 2.962 46 V HA 0.639 4.760 4.120 0.002 0.000 0.313 46 V C -1.430 174.765 176.094 0.169 0.000 1.099 46 V CA -0.637 61.968 62.300 0.509 0.000 0.971 46 V CB 2.059 34.167 31.823 0.474 0.000 1.028 46 V HN 0.656 nan 8.190 nan 0.000 0.430 47 R N 2.458 122.808 120.500 -0.251 0.000 2.515 47 R HA 0.672 5.014 4.340 0.002 0.000 0.291 47 R C -1.399 174.634 176.300 -0.445 0.000 1.046 47 R CA -0.110 55.596 56.100 -0.656 0.000 0.914 47 R CB 1.993 31.339 30.300 -1.589 0.000 1.191 47 R HN 0.914 nan 8.270 nan 0.000 0.435 48 T N 1.620 115.918 114.554 -0.426 0.000 2.786 48 T HA 0.368 4.719 4.350 0.002 0.000 0.316 48 T C -1.171 173.228 174.700 -0.502 0.000 1.503 48 T CA -0.408 61.501 62.100 -0.320 0.000 1.019 48 T CB 0.835 69.627 68.868 -0.128 0.000 1.415 48 T HN 0.680 nan 8.240 nan 0.000 0.496 49 W N 0.728 121.997 121.300 -0.051 0.000 3.008 49 W HA 0.364 5.026 4.660 0.002 0.000 0.355 49 W C 0.269 176.779 176.519 -0.015 0.000 1.095 49 W CA -0.448 56.880 57.345 -0.028 0.000 1.738 49 W CB 0.723 30.166 29.460 -0.030 0.000 1.091 49 W HN 0.501 nan 8.180 nan 0.000 0.574 50 D N 1.872 122.354 120.400 0.136 0.000 2.316 50 D HA 0.091 4.732 4.640 0.002 0.000 0.245 50 D C -1.104 175.232 176.300 0.061 0.000 1.171 50 D CA -2.165 51.894 54.000 0.098 0.000 0.856 50 D CB 1.804 42.642 40.800 0.064 0.000 1.090 50 D HN -0.094 nan 8.370 nan 0.000 0.476 51 P HA -0.053 nan 4.420 nan 0.000 0.230 51 P C -0.075 177.242 177.300 0.027 0.000 1.158 51 P CA 0.648 63.772 63.100 0.040 0.000 0.769 51 P CB 0.580 32.306 31.700 0.044 0.000 0.807 52 E N -0.775 119.442 120.200 0.028 0.000 2.321 52 E HA 0.555 4.906 4.350 0.002 0.000 0.278 52 E C -0.956 175.656 176.600 0.019 0.000 0.902 52 E CA -0.814 55.598 56.400 0.020 0.000 0.758 52 E CB 1.814 31.525 29.700 0.018 0.000 1.213 52 E HN 0.081 nan 8.360 nan 0.000 0.426 53 G N 0.846 109.654 108.800 0.013 0.000 2.320 53 G HA2 0.230 4.191 3.960 0.002 0.000 0.297 53 G HA3 0.230 4.191 3.960 0.002 0.000 0.297 53 G C -1.575 173.326 174.900 0.002 0.000 1.344 53 G CA -0.570 44.535 45.100 0.008 0.000 0.851 53 G HN 0.413 nan 8.290 nan 0.000 0.567 54 V N 0.993 120.904 119.914 -0.006 0.000 2.509 54 V HA 0.380 4.501 4.120 0.002 0.000 0.284 54 V C 1.172 177.277 176.094 0.017 0.000 1.047 54 V CA -0.290 62.004 62.300 -0.011 0.000 0.952 54 V CB 1.302 33.106 31.823 -0.032 0.000 0.988 54 V HN 0.661 nan 8.190 nan 0.000 0.469 55 I N 3.843 124.435 120.570 0.036 0.000 2.556 55 I HA 0.195 4.366 4.170 0.002 0.000 0.251 55 I C 0.367 176.586 176.117 0.169 0.000 1.105 55 I CA 1.069 62.427 61.300 0.095 0.000 1.436 55 I CB 0.248 38.355 38.000 0.177 0.000 1.139 55 I HN 0.691 nan 8.210 nan 0.000 0.438 56 F N -0.943 119.041 119.950 0.056 0.000 2.678 56 F HA 0.533 5.061 4.527 0.002 0.000 0.308 56 F C -1.378 174.534 175.800 0.187 0.000 1.118 56 F CA -1.509 56.513 58.000 0.038 0.000 0.959 56 F CB 0.895 39.861 39.000 -0.056 0.000 1.305 56 F HN -0.125 nan 8.300 nan 0.000 0.443 57 Y N 1.291 121.707 120.300 0.194 0.000 2.485 57 Y HA 0.867 5.418 4.550 0.002 0.000 0.345 57 Y C -0.683 175.422 175.900 0.343 0.000 0.998 57 Y CA -0.878 57.311 58.100 0.149 0.000 1.059 57 Y CB 2.378 40.808 38.460 -0.050 0.000 1.234 57 Y HN 1.084 nan 8.280 nan 0.000 0.461 58 G N 3.291 111.945 108.800 -0.243 0.000 2.667 58 G HA2 0.542 4.503 3.960 0.002 0.000 0.298 58 G HA3 0.542 4.503 3.960 0.002 0.000 0.298 58 G C -2.300 172.409 174.900 -0.317 0.000 1.377 58 G CA -0.815 44.242 45.100 -0.072 0.000 0.964 58 G HN 0.806 nan 8.290 nan 0.000 0.493 59 D N -1.384 119.008 120.400 -0.013 0.000 2.599 59 D HA 0.544 5.185 4.640 0.002 0.000 0.252 59 D C 0.520 176.945 176.300 0.208 0.000 1.232 59 D CA -0.149 53.932 54.000 0.135 0.000 0.819 59 D CB 1.293 42.271 40.800 0.297 0.000 1.401 59 D HN 0.452 nan 8.370 nan 0.000 0.429 60 T N -2.618 112.088 114.554 0.253 0.000 2.975 60 T HA 0.302 4.654 4.350 0.002 0.000 0.261 60 T C 0.262 175.141 174.700 0.298 0.000 0.984 60 T CA -0.294 61.969 62.100 0.273 0.000 0.911 60 T CB -0.132 68.917 68.868 0.301 0.000 1.127 60 T HN 0.511 nan 8.240 nan 0.000 0.514 61 N N 0.968 119.854 118.700 0.310 0.000 2.666 61 N HA 0.229 4.970 4.740 0.002 0.000 0.260 61 N C -2.914 172.809 175.510 0.355 0.000 1.077 61 N CA -1.158 52.063 53.050 0.285 0.000 1.026 61 N CB 2.630 41.276 38.487 0.265 0.000 1.653 61 N HN -0.204 nan 8.380 nan 0.000 0.533 62 P HA -0.029 nan 4.420 nan 0.000 0.227 62 P C 0.938 178.396 177.300 0.263 0.000 1.161 62 P CA 1.043 64.379 63.100 0.393 0.000 0.788 62 P CB 0.659 32.541 31.700 0.303 0.000 0.822 63 K N -0.444 120.062 120.400 0.178 0.000 2.128 63 K HA -0.023 4.299 4.320 0.002 0.000 0.202 63 K C 1.526 178.238 176.600 0.186 0.000 1.050 63 K CA 1.198 57.535 56.287 0.083 0.000 0.966 63 K CB -0.329 32.197 32.500 0.044 0.000 0.759 63 K HN -0.228 nan 8.250 nan 0.000 0.454 64 D N 0.295 120.846 120.400 0.251 0.000 2.338 64 D HA 0.041 4.682 4.640 0.002 0.000 0.224 64 D C -0.491 175.966 176.300 0.260 0.000 0.967 64 D CA 0.846 54.978 54.000 0.220 0.000 0.896 64 D CB 0.365 41.259 40.800 0.156 0.000 1.028 64 D HN 0.215 nan 8.370 nan 0.000 0.493 65 D N 0.562 121.157 120.400 0.325 0.000 2.358 65 D HA 0.197 4.838 4.640 0.002 0.000 0.253 65 D C -0.639 175.857 176.300 0.326 0.000 1.288 65 D CA -0.642 53.494 54.000 0.226 0.000 0.950 65 D CB 0.973 41.931 40.800 0.264 0.000 1.197 65 D HN 0.128 nan 8.370 nan 0.000 0.550 66 W N 2.010 123.429 121.300 0.197 0.000 3.062 66 W HA 0.759 5.421 4.660 0.002 0.000 0.336 66 W C -2.077 174.528 176.519 0.145 0.000 1.224 66 W CA -1.417 55.993 57.345 0.109 0.000 1.159 66 W CB 0.757 30.352 29.460 0.224 0.000 1.454 66 W HN 0.204 nan 8.180 nan 0.000 0.569 67 F N 3.812 123.831 119.950 0.114 0.000 2.591 67 F HA 0.690 5.219 4.527 0.002 0.000 0.309 67 F C -1.163 174.691 175.800 0.090 0.000 1.098 67 F CA -1.236 56.784 58.000 0.033 0.000 0.937 67 F CB 2.306 41.284 39.000 -0.037 0.000 1.250 67 F HN 0.412 nan 8.300 nan 0.000 0.447 68 M N 7.916 127.299 119.600 -0.361 0.000 2.393 68 M HA 0.566 5.048 4.480 0.002 0.000 0.299 68 M C -2.427 173.428 176.300 -0.742 0.000 1.103 68 M CA -1.034 54.089 55.300 -0.295 0.000 0.910 68 M CB 2.087 34.734 32.600 0.078 0.000 1.659 68 M HN 0.747 nan 8.290 nan 0.000 0.445 69 L N 4.876 125.718 121.223 -0.635 0.000 2.298 69 L HA 0.941 5.283 4.340 0.002 0.000 0.284 69 L C -0.663 176.092 176.870 -0.191 0.000 1.013 69 L CA 0.344 54.922 54.840 -0.437 0.000 0.824 69 L CB 1.436 43.279 42.059 -0.360 0.000 1.221 69 L HN 0.831 nan 8.230 nan 0.000 0.418 70 G N 4.501 113.242 108.800 -0.099 0.000 2.827 70 G HA2 0.553 4.514 3.960 0.002 0.000 0.296 70 G HA3 0.553 4.514 3.960 0.002 0.000 0.296 70 G C -1.762 173.139 174.900 0.001 0.000 1.362 70 G CA -0.895 44.190 45.100 -0.024 0.000 0.809 70 G HN 0.548 nan 8.290 nan 0.000 0.522 71 L N 0.383 121.613 121.223 0.013 0.000 2.317 71 L HA 0.708 5.049 4.340 0.002 0.000 0.281 71 L C 0.126 177.000 176.870 0.006 0.000 1.024 71 L CA -0.796 54.050 54.840 0.011 0.000 0.810 71 L CB 1.946 44.015 42.059 0.017 0.000 1.240 71 L HN 0.438 nan 8.230 nan 0.000 0.427 72 R N 2.946 123.448 120.500 0.003 0.000 2.514 72 R HA 0.197 4.539 4.340 0.002 0.000 0.296 72 R C -1.078 175.226 176.300 0.006 0.000 1.012 72 R CA -0.404 55.699 56.100 0.006 0.000 0.897 72 R CB 1.204 31.507 30.300 0.006 0.000 1.184 72 R HN 0.757 nan 8.270 nan 0.000 0.440 73 D N 3.267 123.674 120.400 0.011 0.000 2.837 73 D HA -0.195 4.446 4.640 0.002 0.000 0.230 73 D C 0.740 177.045 176.300 0.009 0.000 1.152 73 D CA 1.771 55.778 54.000 0.012 0.000 0.736 73 D CB -0.934 39.871 40.800 0.009 0.000 1.084 73 D HN 1.085 nan 8.370 nan 0.000 0.429 74 G N -0.506 108.299 108.800 0.008 0.000 2.267 74 G HA2 -0.375 3.586 3.960 0.002 0.000 0.257 74 G HA3 -0.375 3.586 3.960 0.002 0.000 0.257 74 G C 0.416 175.304 174.900 -0.021 0.000 0.998 74 G CA 0.637 45.736 45.100 -0.002 0.000 0.620 74 G HN 0.520 nan 8.290 nan 0.000 0.529 75 R N 0.792 121.282 120.500 -0.016 0.000 2.664 75 R HA 0.516 4.857 4.340 0.002 0.000 0.286 75 R C -2.663 173.628 176.300 -0.015 0.000 0.967 75 R CA -2.186 53.899 56.100 -0.026 0.000 0.933 75 R CB 1.395 31.683 30.300 -0.021 0.000 1.146 75 R HN 0.020 nan 8.270 nan 0.000 0.468 76 P HA -0.116 nan 4.420 nan 0.000 0.263 76 P C -1.089 176.205 177.300 -0.010 0.000 1.175 76 P CA 0.514 63.615 63.100 0.002 0.000 0.761 76 P CB 0.478 32.185 31.700 0.011 0.000 0.794 77 E N 2.844 123.030 120.200 -0.024 0.000 2.272 77 E HA 0.509 4.860 4.350 0.002 0.000 0.269 77 E C -1.270 175.268 176.600 -0.103 0.000 0.877 77 E CA -0.635 55.739 56.400 -0.043 0.000 0.755 77 E CB 1.076 30.758 29.700 -0.031 0.000 1.192 77 E HN 0.288 nan 8.360 nan 0.000 0.422 78 I N 3.403 123.897 120.570 -0.127 0.000 2.474 78 I HA 0.271 4.442 4.170 0.002 0.000 0.294 78 I C -0.387 175.599 176.117 -0.219 0.000 1.005 78 I CA -0.695 60.437 61.300 -0.280 0.000 1.113 78 I CB 1.942 39.785 38.000 -0.261 0.000 1.289 78 I HN 0.474 nan 8.210 nan 0.000 0.436 79 Q N 6.149 125.792 119.800 -0.261 0.000 2.312 79 Q HA 0.738 5.080 4.340 0.002 0.000 0.263 79 Q C -1.291 174.519 176.000 -0.317 0.000 0.995 79 Q CA -0.747 54.979 55.803 -0.127 0.000 0.853 79 Q CB 3.412 32.256 28.738 0.177 0.000 1.300 79 Q HN 0.486 nan 8.270 nan 0.000 0.448 80 L N 1.688 122.697 121.223 -0.357 0.000 2.455 80 L HA 0.556 4.898 4.340 0.002 0.000 0.264 80 L C -1.873 174.665 176.870 -0.552 0.000 0.968 80 L CA -0.567 54.038 54.840 -0.391 0.000 0.827 80 L CB 2.153 44.157 42.059 -0.092 0.000 1.317 80 L HN 0.829 nan 8.230 nan 0.000 0.407 81 H N 3.949 122.463 119.070 -0.928 0.000 3.018 81 H HA 0.617 5.174 4.556 0.002 0.000 0.334 81 H C -1.256 173.796 175.328 -0.460 0.000 0.983 81 H CA -0.430 55.186 56.048 -0.721 0.000 1.363 81 H CB 1.101 30.290 29.762 -0.954 0.000 1.668 81 H HN 0.812 nan 8.280 nan 0.000 0.513 82 N N 1.610 120.059 118.700 -0.420 0.000 3.364 82 N HA 0.056 4.797 4.740 0.002 0.000 0.294 82 N C 0.051 175.259 175.510 -0.503 0.000 1.562 82 N CA -0.773 52.099 53.050 -0.296 0.000 0.862 82 N CB 0.455 38.972 38.487 0.049 0.000 1.691 82 N HN 0.464 nan 8.380 nan 0.000 0.572 83 H N -1.161 117.670 119.070 -0.398 0.000 2.491 83 H HA 0.040 4.598 4.556 0.003 0.000 0.290 83 H C 0.209 175.067 175.328 -0.784 0.000 1.050 83 H CA 1.409 57.010 56.048 -0.745 0.000 1.309 83 H CB 0.307 29.271 29.762 -1.330 0.000 1.392 83 H HN 0.526 nan 8.280 nan 0.000 0.554 84 W N -0.093 121.198 121.300 -0.015 0.000 2.808 84 W HA 0.511 5.172 4.660 0.001 0.000 0.266 84 W C 0.478 176.947 176.519 -0.083 0.000 1.247 84 W CA 0.514 57.841 57.345 -0.030 0.000 1.440 84 W CB 0.802 30.249 29.460 -0.022 0.000 1.040 84 W HN -0.024 nan 8.180 nan 0.000 0.606 85 A N 0.795 123.639 122.820 0.041 0.000 2.577 85 A HA 0.598 4.919 4.320 0.002 0.000 0.297 85 A C -1.508 175.985 177.584 -0.152 0.000 1.060 85 A CA -0.513 51.510 52.037 -0.023 0.000 0.697 85 A CB 1.121 20.145 19.000 0.040 0.000 1.281 85 A HN -0.019 nan 8.150 nan 0.000 0.402 86 Q N 0.560 120.274 119.800 -0.143 0.000 2.290 86 Q HA 0.690 5.031 4.340 0.002 0.000 0.269 86 Q C -0.957 174.998 176.000 -0.075 0.000 1.016 86 Q CA -0.337 55.370 55.803 -0.161 0.000 0.754 86 Q CB 2.268 30.902 28.738 -0.174 0.000 1.247 86 Q HN 1.042 nan 8.270 nan 0.000 0.451 87 L N -1.791 119.385 121.223 -0.078 0.000 2.582 87 L HA 0.927 5.268 4.340 0.002 0.000 0.257 87 L C -0.908 175.938 176.870 -0.040 0.000 0.974 87 L CA -0.616 54.199 54.840 -0.042 0.000 0.851 87 L CB 2.331 44.369 42.059 -0.035 0.000 1.424 87 L HN 0.272 nan 8.230 nan 0.000 0.412 88 T N 1.245 115.791 114.554 -0.013 0.000 2.930 88 T HA 0.751 5.102 4.350 0.002 0.000 0.313 88 T C -0.913 173.781 174.700 -0.010 0.000 1.019 88 T CA -0.459 61.639 62.100 -0.005 0.000 1.004 88 T CB 1.390 70.274 68.868 0.026 0.000 0.987 88 T HN 0.538 nan 8.240 nan 0.000 0.456 89 V N 2.214 122.114 119.914 -0.024 0.000 2.709 89 V HA 0.853 4.974 4.120 0.002 0.000 0.308 89 V C 0.446 176.529 176.094 -0.019 0.000 1.062 89 V CA -0.842 61.448 62.300 -0.017 0.000 0.901 89 V CB 2.252 34.066 31.823 -0.015 0.000 1.003 89 V HN 0.960 nan 8.190 nan 0.000 0.425 90 G N 2.212 111.006 108.800 -0.011 0.000 2.388 90 G HA2 0.873 4.834 3.960 0.002 0.000 0.330 90 G HA3 0.873 4.834 3.960 0.002 0.000 0.330 90 G C -0.664 174.231 174.900 -0.008 0.000 1.142 90 G CA -0.037 45.057 45.100 -0.010 0.000 0.908 90 G HN 1.306 nan 8.290 nan 0.000 0.473 91 A N 0.285 123.100 122.820 -0.008 0.000 2.601 91 A HA 1.037 5.358 4.320 0.002 0.000 0.291 91 A C 0.202 177.778 177.584 -0.013 0.000 1.075 91 A CA 0.396 52.428 52.037 -0.007 0.000 0.671 91 A CB 1.100 20.099 19.000 -0.001 0.000 1.277 91 A HN 2.727 nan 8.150 nan 0.000 0.417 92 G N -0.001 108.788 108.800 -0.017 0.000 2.757 92 G HA2 0.169 4.130 3.960 0.002 0.000 0.638 92 G HA3 0.169 4.130 3.960 0.002 0.000 0.638 92 G C -2.788 172.088 174.900 -0.040 0.000 1.344 92 G CA -0.194 44.889 45.100 -0.029 0.000 0.855 92 G HN 1.133 nan 8.290 nan 0.000 0.537 93 P HA 0.393 nan 4.420 nan 0.000 0.278 93 P C -0.113 177.129 177.300 -0.096 0.000 1.266 93 P CA -0.554 62.504 63.100 -0.070 0.000 0.807 93 P CB 0.787 32.440 31.700 -0.078 0.000 1.094 94 R N 0.742 121.193 120.500 -0.081 0.000 2.570 94 R HA 0.152 4.493 4.340 0.002 0.000 0.277 94 R C 0.918 177.109 176.300 -0.182 0.000 1.039 94 R CA 0.006 56.054 56.100 -0.087 0.000 1.065 94 R CB 0.069 30.344 30.300 -0.042 0.000 0.964 94 R HN 0.514 nan 8.270 nan 0.000 0.428 95 L N 2.152 123.262 121.223 -0.188 0.000 2.766 95 L HA 0.064 4.406 4.340 0.002 0.000 0.242 95 L C 0.506 177.308 176.870 -0.114 0.000 1.136 95 L CA 0.051 54.706 54.840 -0.309 0.000 0.933 95 L CB 0.135 42.051 42.059 -0.238 0.000 1.241 95 L HN 0.667 nan 8.230 nan 0.000 0.522 96 D N -1.080 119.267 120.400 -0.088 0.000 2.706 96 D HA -0.049 4.592 4.640 0.002 0.000 0.236 96 D C 0.491 176.687 176.300 -0.174 0.000 1.231 96 D CA -0.164 53.777 54.000 -0.099 0.000 0.828 96 D CB 0.013 40.810 40.800 -0.005 0.000 1.015 96 D HN 0.272 nan 8.370 nan 0.000 0.484 97 D N -1.172 119.071 120.400 -0.261 0.000 2.342 97 D HA 0.144 4.785 4.640 0.002 0.000 0.221 97 D C 1.631 177.313 176.300 -1.031 0.000 1.101 97 D CA 0.018 53.795 54.000 -0.372 0.000 0.837 97 D CB -0.366 40.385 40.800 -0.083 0.000 0.938 97 D HN 0.227 nan 8.370 nan 0.000 0.508 98 G N 0.583 108.480 108.800 -1.504 0.000 2.187 98 G HA2 -0.341 3.620 3.960 0.002 0.000 0.261 98 G HA3 -0.341 3.620 3.960 0.002 0.000 0.261 98 G C 0.163 174.608 174.900 -0.757 0.000 1.000 98 G CA 0.076 44.233 45.100 -1.572 0.000 0.718 98 G HN 0.432 nan 8.290 nan 0.000 0.519 99 R N -1.467 118.684 120.500 -0.581 0.000 2.668 99 R HA 0.444 4.785 4.340 0.002 0.000 0.279 99 R C -0.259 175.624 176.300 -0.694 0.000 0.976 99 R CA -0.884 54.906 56.100 -0.518 0.000 0.978 99 R CB 0.945 31.002 30.300 -0.406 0.000 1.133 99 R HN 0.216 nan 8.270 nan 0.000 0.484 100 W N 2.585 123.646 121.300 -0.399 0.000 2.251 100 W HA 0.084 4.745 4.660 0.002 0.000 0.327 100 W C 0.593 176.813 176.519 -0.497 0.000 1.361 100 W CA 0.294 57.445 57.345 -0.324 0.000 1.234 100 W CB 0.465 29.831 29.460 -0.156 0.000 1.212 100 W HN 0.236 nan 8.180 nan 0.000 0.557 101 H N 2.175 121.380 119.070 0.224 0.000 2.600 101 H HA 0.245 4.802 4.556 0.002 0.000 0.357 101 H C -0.748 174.621 175.328 0.067 0.000 1.106 101 H CA -1.047 55.061 56.048 0.100 0.000 1.193 101 H CB 1.757 31.540 29.762 0.034 0.000 1.594 101 H HN 0.261 nan 8.280 nan 0.000 0.526 102 Q N 1.504 121.363 119.800 0.099 0.000 2.279 102 Q HA 0.463 4.804 4.340 0.002 0.000 0.256 102 Q C -0.476 175.436 176.000 -0.147 0.000 0.937 102 Q CA -0.405 55.369 55.803 -0.049 0.000 0.933 102 Q CB 1.589 30.288 28.738 -0.065 0.000 1.189 102 Q HN 0.268 nan 8.270 nan 0.000 0.417 103 V N 2.241 121.922 119.914 -0.388 0.000 2.656 103 V HA 0.478 4.599 4.120 0.002 0.000 0.307 103 V C -0.462 175.309 176.094 -0.539 0.000 1.051 103 V CA -0.834 61.173 62.300 -0.489 0.000 0.893 103 V CB 2.039 33.450 31.823 -0.686 0.000 0.999 103 V HN 0.747 nan 8.190 nan 0.000 0.426 104 E N 2.470 122.518 120.200 -0.253 0.000 2.275 104 E HA 0.637 4.988 4.350 0.002 0.000 0.270 104 E C -1.697 174.893 176.600 -0.017 0.000 0.882 104 E CA -0.604 55.701 56.400 -0.159 0.000 0.758 104 E CB 2.877 32.500 29.700 -0.129 0.000 1.195 104 E HN 0.429 nan 8.360 nan 0.000 0.419 105 V N 3.675 123.625 119.914 0.061 0.000 2.409 105 V HA 0.386 4.508 4.120 0.002 0.000 0.291 105 V C -0.496 175.616 176.094 0.030 0.000 1.020 105 V CA -0.689 61.692 62.300 0.136 0.000 0.848 105 V CB 1.378 33.415 31.823 0.358 0.000 0.990 105 V HN 0.554 nan 8.190 nan 0.000 0.430 106 K N 4.793 125.191 120.400 -0.002 0.000 2.375 106 K HA 0.634 4.956 4.320 0.002 0.000 0.249 106 K C -0.828 175.735 176.600 -0.061 0.000 0.942 106 K CA -0.787 55.473 56.287 -0.046 0.000 0.806 106 K CB 3.008 35.480 32.500 -0.046 0.000 1.227 106 K HN 0.586 nan 8.250 nan 0.000 0.430 107 M N 2.646 122.194 119.600 -0.086 0.000 2.157 107 M HA 0.167 4.649 4.480 0.002 0.000 0.354 107 M C -0.969 175.282 176.300 -0.082 0.000 1.170 107 M CA 0.087 55.330 55.300 -0.094 0.000 1.060 107 M CB 0.696 33.223 32.600 -0.121 0.000 1.615 107 M HN 0.506 nan 8.290 nan 0.000 0.460 108 E N 4.360 124.516 120.200 -0.074 0.000 2.402 108 E HA 0.365 4.716 4.350 0.002 0.000 0.244 108 E C 0.407 176.963 176.600 -0.073 0.000 0.945 108 E CA 0.114 56.474 56.400 -0.066 0.000 0.774 108 E CB 1.482 31.152 29.700 -0.051 0.000 1.296 108 E HN 1.083 nan 8.360 nan 0.000 0.414 109 G N 4.966 113.717 108.800 -0.082 0.000 2.601 109 G HA2 -0.390 3.571 3.960 0.002 0.000 0.306 109 G HA3 -0.390 3.571 3.960 0.002 0.000 0.306 109 G C 0.444 175.267 174.900 -0.127 0.000 1.172 109 G CA 0.755 45.799 45.100 -0.094 0.000 0.966 109 G HN 0.613 nan 8.290 nan 0.000 0.542 110 D N 0.692 121.015 120.400 -0.128 0.000 2.388 110 D HA 0.488 5.129 4.640 0.002 0.000 0.221 110 D C 0.866 177.088 176.300 -0.130 0.000 1.133 110 D CA 0.725 54.621 54.000 -0.174 0.000 0.831 110 D CB 0.338 41.031 40.800 -0.178 0.000 0.962 110 D HN 0.450 nan 8.370 nan 0.000 0.502 111 S N -0.754 114.889 115.700 -0.095 0.000 2.681 111 S HA 0.645 5.116 4.470 0.002 0.000 0.299 111 S C -0.477 174.090 174.600 -0.055 0.000 1.113 111 S CA -0.771 57.393 58.200 -0.060 0.000 1.013 111 S CB 2.173 65.347 63.200 -0.042 0.000 1.076 111 S HN 0.029 nan 8.310 nan 0.000 0.534 112 V N 2.732 122.635 119.914 -0.019 0.000 2.444 112 V HA 0.433 4.554 4.120 0.002 0.000 0.294 112 V C -1.160 174.953 176.094 0.031 0.000 1.022 112 V CA -0.650 61.652 62.300 0.002 0.000 0.850 112 V CB 1.214 33.064 31.823 0.045 0.000 0.992 112 V HN 0.551 nan 8.190 nan 0.000 0.426 113 L N 5.586 126.821 121.223 0.020 0.000 2.322 113 L HA 0.631 4.973 4.340 0.002 0.000 0.279 113 L C -0.473 176.429 176.870 0.052 0.000 1.036 113 L CA -0.283 54.570 54.840 0.023 0.000 0.807 113 L CB 1.508 43.566 42.059 -0.002 0.000 1.226 113 L HN 0.571 nan 8.230 nan 0.000 0.433 114 L N 2.704 123.959 121.223 0.053 0.000 2.349 114 L HA 0.563 4.904 4.340 0.002 0.000 0.278 114 L C -0.715 176.167 176.870 0.021 0.000 0.996 114 L CA 0.035 54.913 54.840 0.063 0.000 0.825 114 L CB 1.436 43.548 42.059 0.088 0.000 1.243 114 L HN 0.635 nan 8.230 nan 0.000 0.412 115 E N 3.978 124.176 120.200 -0.002 0.000 2.212 115 E HA 0.662 5.014 4.350 0.002 0.000 0.268 115 E C -1.408 175.166 176.600 -0.043 0.000 0.902 115 E CA -0.941 55.443 56.400 -0.026 0.000 0.779 115 E CB 2.768 32.443 29.700 -0.042 0.000 1.172 115 E HN 0.394 nan 8.360 nan 0.000 0.409 116 V N 2.851 122.743 119.914 -0.037 0.000 2.531 116 V HA 0.119 4.240 4.120 0.002 0.000 0.301 116 V C -0.567 175.515 176.094 -0.021 0.000 1.034 116 V CA -0.789 61.488 62.300 -0.039 0.000 0.865 116 V CB 1.625 33.421 31.823 -0.046 0.000 0.995 116 V HN 0.774 nan 8.190 nan 0.000 0.424 117 D N 4.118 124.514 120.400 -0.005 0.000 2.751 117 D HA -0.199 4.443 4.640 0.002 0.000 0.233 117 D C 1.336 177.631 176.300 -0.009 0.000 1.149 117 D CA 2.006 56.014 54.000 0.014 0.000 0.682 117 D CB -1.107 39.725 40.800 0.053 0.000 1.068 117 D HN 1.465 nan 8.370 nan 0.000 0.429 118 G N -0.362 108.421 108.800 -0.029 0.000 2.199 118 G HA2 -0.320 3.641 3.960 0.002 0.000 0.254 118 G HA3 -0.320 3.641 3.960 0.002 0.000 0.254 118 G C 0.052 174.936 174.900 -0.026 0.000 0.982 118 G CA 0.579 45.660 45.100 -0.032 0.000 0.632 118 G HN 0.728 nan 8.290 nan 0.000 0.529 119 E N 0.539 120.726 120.200 -0.021 0.000 2.171 119 E HA 0.641 4.992 4.350 0.002 0.000 0.271 119 E C -0.064 176.525 176.600 -0.018 0.000 0.916 119 E CA -0.879 55.510 56.400 -0.018 0.000 0.774 119 E CB 1.555 31.248 29.700 -0.013 0.000 1.128 119 E HN 0.292 nan 8.360 nan 0.000 0.403 120 E N 2.503 122.693 120.200 -0.016 0.000 2.480 120 E HA -0.018 4.333 4.350 0.002 0.000 0.258 120 E C 0.513 177.107 176.600 -0.009 0.000 0.984 120 E CA 0.102 56.494 56.400 -0.012 0.000 0.930 120 E CB 0.856 30.549 29.700 -0.012 0.000 0.936 120 E HN 0.607 nan 8.360 nan 0.000 0.466 121 V N 2.638 122.549 119.914 -0.005 0.000 3.604 121 V HA 0.352 4.473 4.120 0.002 0.000 0.277 121 V C -0.189 175.906 176.094 0.001 0.000 1.399 121 V CA -0.333 61.964 62.300 -0.006 0.000 1.034 121 V CB 0.391 32.208 31.823 -0.010 0.000 0.824 121 V HN 0.421 nan 8.190 nan 0.000 0.439 122 L N 0.969 122.196 121.223 0.007 0.000 2.549 122 L HA 0.672 5.013 4.340 0.002 0.000 0.259 122 L C -1.007 175.874 176.870 0.017 0.000 0.934 122 L CA -0.603 54.245 54.840 0.013 0.000 0.865 122 L CB 2.188 44.260 42.059 0.022 0.000 1.352 122 L HN 0.293 nan 8.230 nan 0.000 0.410 123 R N 5.155 125.663 120.500 0.013 0.000 2.473 123 R HA 0.634 4.976 4.340 0.002 0.000 0.303 123 R C -1.809 174.499 176.300 0.013 0.000 1.002 123 R CA -0.609 55.498 56.100 0.011 0.000 0.884 123 R CB 1.031 31.331 30.300 -0.000 0.000 1.173 123 R HN 0.748 nan 8.270 nan 0.000 0.464 124 L N 5.746 126.982 121.223 0.022 0.000 2.268 124 L HA 0.467 4.809 4.340 0.002 0.000 0.289 124 L C 0.378 177.251 176.870 0.004 0.000 1.064 124 L CA -0.493 54.360 54.840 0.021 0.000 0.824 124 L CB 0.905 42.990 42.059 0.043 0.000 1.202 124 L HN 0.469 nan 8.230 nan 0.000 0.433 125 R N 2.704 123.202 120.500 -0.003 0.000 2.500 125 R HA 0.312 4.653 4.340 0.002 0.000 0.275 125 R C -0.047 176.244 176.300 -0.015 0.000 1.051 125 R CA -0.622 55.469 56.100 -0.016 0.000 1.088 125 R CB 0.637 30.928 30.300 -0.014 0.000 1.063 125 R HN 0.525 nan 8.270 nan 0.000 0.511 126 Q N -0.585 119.192 119.800 -0.037 0.000 2.478 126 Q HA -0.145 4.196 4.340 0.002 0.000 0.286 126 Q C 0.526 176.519 176.000 -0.013 0.000 1.299 126 Q CA 0.642 56.422 55.803 -0.037 0.000 0.826 126 Q CB -1.576 27.162 28.738 -0.000 0.000 1.199 126 Q HN 0.651 nan 8.270 nan 0.000 0.451 127 V N -5.531 114.354 119.914 -0.048 0.000 3.605 127 V HA 0.395 4.516 4.120 0.002 0.000 0.284 127 V C 0.441 176.490 176.094 -0.076 0.000 1.386 127 V CA 0.644 62.948 62.300 0.006 0.000 1.053 127 V CB 1.767 33.603 31.823 0.023 0.000 0.857 127 V HN 0.200 nan 8.190 nan 0.000 0.436 128 S N 0.142 115.659 115.700 -0.304 0.000 2.557 128 S HA 0.796 5.267 4.470 0.002 0.000 0.291 128 S C 0.144 174.116 174.600 -1.047 0.000 1.116 128 S CA 0.147 58.014 58.200 -0.554 0.000 0.992 128 S CB 1.363 64.375 63.200 -0.313 0.000 1.028 128 S HN 0.804 nan 8.310 nan 0.000 0.484 129 G N 3.060 110.671 108.800 -1.982 0.000 2.537 129 G HA2 0.617 4.578 3.960 0.002 0.000 0.297 129 G HA3 0.617 4.578 3.960 0.002 0.000 0.297 129 G C -2.803 171.700 174.900 -0.662 0.000 1.310 129 G CA -1.631 42.591 45.100 -1.464 0.000 1.027 129 G HN 0.562 nan 8.290 nan 0.000 0.505 130 P HA 0.016 nan 4.420 nan 0.000 0.263 130 P C 0.409 177.619 177.300 -0.151 0.000 1.175 130 P CA 0.005 62.998 63.100 -0.178 0.000 0.761 130 P CB 0.546 32.199 31.700 -0.079 0.000 0.794 137 P HA 0.019 nan 4.420 nan 0.000 0.221 137 P C -0.080 177.305 177.300 0.142 0.000 1.150 137 P CA 1.001 64.181 63.100 0.133 0.000 0.800 137 P CB 1.026 32.783 31.700 0.095 0.000 0.787 138 I N -1.129 119.537 120.570 0.161 0.000 2.647 138 I HA 0.371 4.542 4.170 0.002 0.000 0.295 138 I C -0.381 175.853 176.117 0.195 0.000 1.078 138 I CA -1.007 60.392 61.300 0.165 0.000 1.048 138 I CB 2.605 40.687 38.000 0.137 0.000 1.239 138 I HN -0.228 nan 8.210 nan 0.000 0.421 139 M N 5.682 125.416 119.600 0.225 0.000 2.294 139 M HA 0.570 5.051 4.480 0.002 0.000 0.335 139 M C -1.154 175.330 176.300 0.307 0.000 1.079 139 M CA -0.300 55.136 55.300 0.227 0.000 0.982 139 M CB 1.195 33.885 32.600 0.149 0.000 1.651 139 M HN 0.497 nan 8.290 nan 0.000 0.437 140 R N 4.472 125.130 120.500 0.263 0.000 2.532 140 R HA 0.653 4.995 4.340 0.002 0.000 0.295 140 R C -1.166 175.297 176.300 0.272 0.000 0.968 140 R CA -0.834 55.429 56.100 0.273 0.000 0.916 140 R CB 1.644 32.084 30.300 0.234 0.000 1.124 140 R HN 0.610 nan 8.270 nan 0.000 0.463 141 I N 2.073 122.803 120.570 0.266 0.000 2.389 141 I HA 0.382 4.553 4.170 0.002 0.000 0.288 141 I C -0.181 175.965 176.117 0.047 0.000 0.999 141 I CA -0.696 60.701 61.300 0.162 0.000 1.129 141 I CB 1.479 39.519 38.000 0.065 0.000 1.288 141 I HN 0.674 nan 8.210 nan 0.000 0.444 142 A N 7.865 130.760 122.820 0.125 0.000 2.331 142 A HA 0.806 5.128 4.320 0.002 0.000 0.320 142 A C -0.696 176.868 177.584 -0.032 0.000 1.138 142 A CA -0.554 51.501 52.037 0.031 0.000 0.790 142 A CB 1.065 20.096 19.000 0.051 0.000 1.206 142 A HN 0.671 nan 8.150 nan 0.000 0.470 143 L N 2.134 123.271 121.223 -0.144 0.000 2.295 143 L HA 0.558 4.899 4.340 0.002 0.000 0.285 143 L C 1.298 178.133 176.870 -0.058 0.000 1.035 143 L CA 0.193 54.939 54.840 -0.156 0.000 0.806 143 L CB 1.428 43.333 42.059 -0.257 0.000 1.214 143 L HN 1.218 nan 8.230 nan 0.000 0.426 144 G N 2.359 111.152 108.800 -0.011 0.000 2.168 144 G HA2 -0.102 3.860 3.960 0.002 0.000 0.257 144 G HA3 -0.102 3.860 3.960 0.002 0.000 0.257 144 G C 0.308 175.189 174.900 -0.032 0.000 0.997 144 G CA 0.165 45.262 45.100 -0.006 0.000 0.708 144 G HN 1.223 nan 8.290 nan 0.000 0.520 145 G N -1.807 106.957 108.800 -0.059 0.000 2.356 145 G HA2 0.610 4.572 3.960 0.002 0.000 0.294 145 G HA3 0.610 4.572 3.960 0.002 0.000 0.294 145 G C -0.747 174.011 174.900 -0.237 0.000 1.423 145 G CA -0.497 44.527 45.100 -0.128 0.000 0.806 145 G HN 0.815 nan 8.290 nan 0.000 0.527 146 L N -0.680 120.297 121.223 -0.410 0.000 2.365 146 L HA 0.594 4.935 4.340 0.002 0.000 0.267 146 L C 0.694 177.038 176.870 -0.878 0.000 1.033 146 L CA -0.931 53.381 54.840 -0.880 0.000 0.802 146 L CB 1.564 43.015 42.059 -1.014 0.000 1.267 146 L HN 0.397 nan 8.230 nan 0.000 0.457 147 L N 1.495 121.918 121.223 -1.333 0.000 2.872 147 L HA 0.344 4.685 4.340 0.002 0.000 0.245 147 L C -0.603 176.041 176.870 -0.377 0.000 1.211 147 L CA -0.014 54.435 54.840 -0.653 0.000 1.013 147 L CB -0.326 41.485 42.059 -0.413 0.000 1.326 147 L HN 0.447 nan 8.230 nan 0.000 0.525 148 F N -3.374 116.328 119.950 -0.414 0.000 2.668 148 F HA 0.731 5.259 4.527 0.002 0.000 0.309 148 F C -2.937 172.703 175.800 -0.266 0.000 1.117 148 F CA -2.729 55.094 58.000 -0.295 0.000 0.951 148 F CB 0.389 39.206 39.000 -0.304 0.000 1.323 148 F HN -0.291 nan 8.300 nan 0.000 0.451 149 P HA 0.171 nan 4.420 nan 0.000 0.267 149 P C 0.265 177.635 177.300 0.116 0.000 1.200 149 P CA 0.232 63.364 63.100 0.054 0.000 0.772 149 P CB 1.202 32.910 31.700 0.013 0.000 0.855 150 A N 2.591 125.422 122.820 0.018 0.000 1.972 150 A HA -0.178 4.143 4.320 0.002 0.000 0.219 150 A C 2.146 179.755 177.584 0.041 0.000 1.169 150 A CA 1.979 54.026 52.037 0.018 0.000 0.635 150 A CB -1.632 17.355 19.000 -0.022 0.000 0.810 150 A HN 0.623 nan 8.150 nan 0.000 0.446 151 S N 0.597 116.306 115.700 0.015 0.000 2.420 151 S HA -0.220 4.251 4.470 0.002 0.000 0.237 151 S C 1.458 176.040 174.600 -0.030 0.000 1.023 151 S CA 1.532 59.729 58.200 -0.005 0.000 0.991 151 S CB -0.824 62.364 63.200 -0.019 0.000 0.792 151 S HN 0.710 nan 8.310 nan 0.000 0.488 152 N N 0.864 119.521 118.700 -0.071 0.000 2.422 152 N HA 0.222 4.963 4.740 0.002 0.000 0.181 152 N C 0.312 175.691 175.510 -0.219 0.000 1.080 152 N CA 0.031 52.931 53.050 -0.250 0.000 0.893 152 N CB -0.108 38.001 38.487 -0.631 0.000 0.973 152 N HN 0.426 nan 8.380 nan 0.000 0.456 153 L N 1.260 122.500 121.223 0.028 0.000 2.489 153 L HA -0.054 4.287 4.340 0.002 0.000 0.285 153 L C 2.035 179.014 176.870 0.182 0.000 1.259 153 L CA 0.080 55.011 54.840 0.153 0.000 0.828 153 L CB 0.546 42.707 42.059 0.170 0.000 1.094 153 L HN 0.030 nan 8.230 nan 0.000 0.524 154 R N 0.518 121.227 120.500 0.348 0.000 2.091 154 R HA -0.078 4.263 4.340 0.002 0.000 0.238 154 R C -0.157 176.224 176.300 0.136 0.000 1.136 154 R CA 1.165 57.403 56.100 0.230 0.000 0.959 154 R CB -0.167 30.273 30.300 0.234 0.000 0.856 154 R HN 0.276 nan 8.270 nan 0.000 0.437 155 L N 1.043 122.348 121.223 0.136 0.000 2.427 155 L HA 0.416 4.757 4.340 0.002 0.000 0.264 155 L C -2.713 174.203 176.870 0.075 0.000 0.989 155 L CA -2.511 52.380 54.840 0.084 0.000 0.865 155 L CB 1.838 43.938 42.059 0.067 0.000 1.209 155 L HN -0.218 nan 8.230 nan 0.000 0.430 156 P HA 0.278 nan 4.420 nan 0.000 0.266 156 P C -1.356 175.962 177.300 0.030 0.000 1.193 156 P CA 0.125 63.249 63.100 0.040 0.000 0.770 156 P CB 0.596 32.311 31.700 0.025 0.000 0.836 157 L N 0.186 121.421 121.223 0.021 0.000 2.403 157 L HA 0.625 4.966 4.340 0.002 0.000 0.253 157 L C -0.878 175.992 176.870 0.001 0.000 1.045 157 L CA -1.121 53.727 54.840 0.012 0.000 0.845 157 L CB 0.501 42.567 42.059 0.011 0.000 1.447 157 L HN -0.049 nan 8.230 nan 0.000 0.411 158 V N 2.299 122.214 119.914 0.001 0.000 2.408 158 V HA 0.283 4.404 4.120 0.002 0.000 0.267 158 V C -1.276 174.813 176.094 -0.008 0.000 1.047 158 V CA -0.719 61.579 62.300 -0.004 0.000 0.937 158 V CB 0.962 32.787 31.823 0.002 0.000 0.999 158 V HN 0.823 nan 8.190 nan 0.000 0.472 159 P HA -0.046 nan 4.420 nan 0.000 0.220 159 P C 0.604 177.895 177.300 -0.016 0.000 1.148 159 P CA 0.630 63.711 63.100 -0.032 0.000 0.803 159 P CB 0.250 31.910 31.700 -0.066 0.000 0.782 160 A N 0.799 123.616 122.820 -0.004 0.000 2.522 160 A HA 0.189 4.511 4.320 0.002 0.000 0.256 160 A C -0.115 177.482 177.584 0.022 0.000 1.086 160 A CA 0.148 52.193 52.037 0.014 0.000 0.763 160 A CB -0.816 18.198 19.000 0.023 0.000 1.024 160 A HN 0.178 nan 8.150 nan 0.000 0.502 161 L N 3.606 124.844 121.223 0.025 0.000 2.318 161 L HA 0.361 4.702 4.340 0.002 0.000 0.277 161 L C -0.931 175.947 176.870 0.014 0.000 1.008 161 L CA -0.292 54.561 54.840 0.021 0.000 0.846 161 L CB 1.382 43.451 42.059 0.017 0.000 1.220 161 L HN 0.612 nan 8.230 nan 0.000 0.423 162 D N 5.317 125.731 120.400 0.024 0.000 2.435 162 D HA 0.496 5.137 4.640 0.002 0.000 0.230 162 D C 0.243 176.491 176.300 -0.086 0.000 1.215 162 D CA 0.321 54.318 54.000 -0.005 0.000 0.947 162 D CB 1.036 41.885 40.800 0.082 0.000 1.048 162 D HN 0.739 nan 8.370 nan 0.000 0.512 163 G N 0.169 108.840 108.800 -0.216 0.000 2.663 163 G HA2 0.444 4.405 3.960 0.002 0.000 0.299 163 G HA3 0.444 4.405 3.960 0.002 0.000 0.299 163 G C -1.123 173.631 174.900 -0.243 0.000 1.372 163 G CA -0.384 44.599 45.100 -0.195 0.000 0.781 163 G HN 0.471 nan 8.290 nan 0.000 0.491 164 c N -0.887 117.624 118.600 -0.148 0.000 2.470 164 c HA 0.881 5.452 4.570 0.002 0.000 0.341 164 c C -0.400 173.823 174.090 0.222 0.000 1.190 164 c CA -0.481 55.858 56.329 0.018 0.000 1.904 164 c CB 1.026 43.553 42.510 0.029 0.000 2.354 164 c HN 0.802 nan 8.230 nan 0.000 0.509 165 L N 2.972 124.387 121.223 0.321 0.000 2.431 165 L HA 0.829 5.170 4.340 0.002 0.000 0.266 165 L C -0.354 176.710 176.870 0.325 0.000 0.978 165 L CA -0.092 54.972 54.840 0.372 0.000 0.822 165 L CB 1.057 43.255 42.059 0.231 0.000 1.310 165 L HN 0.954 nan 8.230 nan 0.000 0.409 166 R N 2.767 123.413 120.500 0.243 0.000 2.781 166 R HA 0.653 4.994 4.340 0.002 0.000 0.269 166 R C -0.843 175.456 176.300 -0.002 0.000 1.025 166 R CA -0.896 55.223 56.100 0.031 0.000 0.914 166 R CB 1.082 31.249 30.300 -0.221 0.000 1.236 166 R HN 0.561 nan 8.270 nan 0.000 0.465 167 R N 0.679 121.147 120.500 -0.053 0.000 3.416 167 R HA -0.142 4.199 4.340 0.002 0.000 0.263 167 R C -1.068 175.204 176.300 -0.048 0.000 1.053 167 R CA 1.473 57.531 56.100 -0.069 0.000 0.705 167 R CB -1.625 28.600 30.300 -0.124 0.000 1.124 167 R HN 0.839 nan 8.270 nan 0.000 0.444 168 D N -0.274 120.117 120.400 -0.015 0.000 2.175 168 D HA 0.346 4.987 4.640 0.002 0.000 0.248 168 D C -0.404 175.705 176.300 -0.318 0.000 1.047 168 D CA -0.493 53.414 54.000 -0.155 0.000 0.883 168 D CB 2.046 42.897 40.800 0.086 0.000 1.180 168 D HN 0.024 nan 8.370 nan 0.000 0.438 169 S N 1.678 116.988 115.700 -0.650 0.000 2.736 169 S HA 0.463 4.934 4.470 0.002 0.000 0.285 169 S C -2.043 172.154 174.600 -0.671 0.000 1.163 169 S CA -0.889 57.031 58.200 -0.468 0.000 1.025 169 S CB 0.221 63.273 63.200 -0.247 0.000 1.030 169 S HN 0.457 nan 8.310 nan 0.000 0.486 170 W N 6.700 128.007 121.300 0.012 0.000 2.296 170 W HA 0.633 5.294 4.660 0.001 0.000 0.316 170 W C 0.570 177.024 176.519 -0.107 0.000 1.022 170 W CA -0.731 56.587 57.345 -0.045 0.000 1.324 170 W CB 0.053 29.540 29.460 0.045 0.000 1.227 170 W HN 0.781 nan 8.180 nan 0.000 0.409 171 L N 0.578 121.744 121.223 -0.095 0.000 6.519 171 L HA -0.365 3.976 4.340 0.002 0.000 0.053 171 L C 0.320 177.145 176.870 -0.075 0.000 1.992 171 L CA 1.003 55.707 54.840 -0.226 0.000 1.661 171 L CB -0.769 40.897 42.059 -0.655 0.000 2.744 171 L HN 0.348 nan 8.230 nan 0.000 1.041 172 D N -0.267 120.118 120.400 -0.026 0.000 2.460 172 D HA 0.224 4.865 4.640 0.002 0.000 0.232 172 D C 0.495 176.937 176.300 0.238 0.000 1.079 172 D CA -0.213 53.838 54.000 0.085 0.000 0.864 172 D CB 1.718 42.550 40.800 0.054 0.000 1.048 172 D HN 0.419 nan 8.370 nan 0.000 0.523 173 K N 2.734 123.254 120.400 0.200 0.000 2.152 173 K HA -0.171 4.150 4.320 0.002 0.000 0.206 173 K C 1.437 178.117 176.600 0.133 0.000 1.048 173 K CA 1.468 57.871 56.287 0.194 0.000 0.933 173 K CB 0.220 32.793 32.500 0.122 0.000 0.721 173 K HN 0.389 nan 8.250 nan 0.000 0.447 174 Q N -0.659 119.204 119.800 0.105 0.000 2.291 174 Q HA -0.083 4.259 4.340 0.002 0.000 0.206 174 Q C 1.491 177.547 176.000 0.092 0.000 0.976 174 Q CA 1.317 57.165 55.803 0.075 0.000 0.875 174 Q CB 0.074 28.845 28.738 0.055 0.000 0.927 174 Q HN 0.486 nan 8.270 nan 0.000 0.450 175 A N 0.749 123.666 122.820 0.161 0.000 2.387 175 A HA 0.043 4.364 4.320 0.002 0.000 0.234 175 A C 0.479 178.170 177.584 0.178 0.000 1.253 175 A CA -0.280 51.870 52.037 0.187 0.000 0.894 175 A CB 0.125 19.267 19.000 0.237 0.000 0.963 175 A HN 0.185 nan 8.150 nan 0.000 0.508 176 E N 0.556 120.788 120.200 0.053 0.000 2.217 176 E HA 0.268 4.619 4.350 0.002 0.000 0.279 176 E C 0.400 176.878 176.600 -0.204 0.000 1.068 176 E CA -0.236 55.969 56.400 -0.324 0.000 0.882 176 E CB 0.323 29.803 29.700 -0.366 0.000 1.039 176 E HN 0.505 nan 8.360 nan 0.000 0.418 177 I N 2.798 123.247 120.570 -0.202 0.000 2.584 177 I HA -0.076 4.095 4.170 0.002 0.000 0.255 177 I C 0.681 176.731 176.117 -0.111 0.000 1.145 177 I CA 0.323 61.560 61.300 -0.105 0.000 1.462 177 I CB -0.097 37.868 38.000 -0.057 0.000 1.102 177 I HN 0.438 nan 8.210 nan 0.000 0.433 178 S N -0.242 115.358 115.700 -0.166 0.000 2.627 178 S HA 0.784 5.255 4.470 0.002 0.000 0.268 178 S C -1.101 173.402 174.600 -0.161 0.000 1.130 178 S CA -0.668 57.455 58.200 -0.128 0.000 0.819 178 S CB 1.870 65.023 63.200 -0.077 0.000 1.100 178 S HN 0.160 nan 8.310 nan 0.000 0.465 179 A N 0.808 123.562 122.820 -0.111 0.000 2.427 179 A HA 0.866 5.187 4.320 0.002 0.000 0.298 179 A C -0.667 176.879 177.584 -0.064 0.000 1.036 179 A CA -0.674 51.303 52.037 -0.100 0.000 0.701 179 A CB 1.727 20.672 19.000 -0.091 0.000 1.250 179 A HN 1.102 nan 8.150 nan 0.000 0.412 180 S N 0.577 116.242 115.700 -0.057 0.000 2.502 180 S HA 0.774 5.245 4.470 0.002 0.000 0.304 180 S C -0.296 174.280 174.600 -0.040 0.000 1.097 180 S CA -0.200 57.975 58.200 -0.042 0.000 1.045 180 S CB 1.774 64.953 63.200 -0.036 0.000 1.019 180 S HN 1.595 nan 8.310 nan 0.000 0.481 181 A N 3.472 126.275 122.820 -0.030 0.000 2.291 181 A HA 0.703 5.024 4.320 0.002 0.000 0.311 181 A C -1.851 175.720 177.584 -0.022 0.000 1.224 181 A CA -1.590 50.431 52.037 -0.025 0.000 0.821 181 A CB 0.280 19.270 19.000 -0.017 0.000 1.172 181 A HN 0.586 nan 8.150 nan 0.000 0.494 182 P HA -0.050 nan 4.420 nan 0.000 0.216 182 P C 0.792 178.080 177.300 -0.019 0.000 1.153 182 P CA 1.827 64.913 63.100 -0.023 0.000 0.848 182 P CB 0.171 31.854 31.700 -0.028 0.000 0.787 183 T N -3.217 111.327 114.554 -0.017 0.000 2.619 183 T HA 0.387 4.738 4.350 0.002 0.000 0.244 183 T C -0.100 174.594 174.700 -0.010 0.000 0.893 183 T CA -0.615 61.476 62.100 -0.015 0.000 1.093 183 T CB 0.110 68.967 68.868 -0.017 0.000 1.567 183 T HN -0.349 nan 8.240 nan 0.000 0.549 184 S N 1.316 117.010 115.700 -0.010 0.000 2.438 184 S HA 0.445 4.916 4.470 0.002 0.000 0.293 184 S C -0.017 174.585 174.600 0.004 0.000 1.141 184 S CA -0.647 57.551 58.200 -0.004 0.000 1.080 184 S CB -0.349 62.846 63.200 -0.007 0.000 0.978 184 S HN 0.354 nan 8.310 nan 0.000 0.479 185 L N 5.081 126.314 121.223 0.015 0.000 2.530 185 L HA 0.195 4.536 4.340 0.002 0.000 0.273 185 L C 0.793 177.689 176.870 0.044 0.000 1.141 185 L CA 0.145 55.006 54.840 0.035 0.000 0.905 185 L CB -0.197 41.886 42.059 0.040 0.000 1.202 185 L HN 0.460 nan 8.230 nan 0.000 0.473 186 R N 1.647 122.179 120.500 0.054 0.000 2.532 186 R HA 0.355 4.696 4.340 0.002 0.000 0.272 186 R C 0.195 176.560 176.300 0.108 0.000 1.032 186 R CA -0.516 55.614 56.100 0.050 0.000 1.089 186 R CB 1.231 31.520 30.300 -0.019 0.000 1.098 186 R HN 0.655 nan 8.270 nan 0.000 0.526 187 S N -0.140 115.617 115.700 0.095 0.000 2.617 187 S HA 0.374 4.845 4.470 0.002 0.000 0.269 187 S C -0.035 174.664 174.600 0.166 0.000 1.292 187 S CA -0.964 57.307 58.200 0.118 0.000 1.010 187 S CB 1.192 64.445 63.200 0.087 0.000 0.944 187 S HN 0.520 nan 8.310 nan 0.000 0.536 188 c N 0.000 118.705 118.600 0.175 0.000 2.653 188 c HA 0.000 4.571 4.570 0.002 0.000 0.325 188 c CA 0.000 56.446 56.329 0.195 0.000 1.963 188 c CB 0.000 42.638 42.510 0.213 0.000 2.134 188 c HN 0.000 nan 8.230 nan 0.000 0.568