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 1cz8_1_V DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.113 176.094 0.031 0.000 1.182 14 V CA 0.000 62.316 62.300 0.026 0.000 1.235 14 V CB 0.000 31.841 31.823 0.030 0.000 1.184 15 V N 3.732 123.666 119.914 0.033 0.000 2.508 15 V HA 0.334 4.456 4.120 0.004 0.000 0.281 15 V C 0.516 176.643 176.094 0.055 0.000 1.041 15 V CA -0.784 61.536 62.300 0.034 0.000 1.016 15 V CB 0.797 32.634 31.823 0.024 0.000 0.984 15 V HN 0.719 nan 8.190 nan 0.000 0.478 16 K N 3.177 123.611 120.400 0.057 0.000 2.382 16 K HA 0.089 4.411 4.320 0.004 0.000 0.275 16 K C 0.772 177.446 176.600 0.123 0.000 1.009 16 K CA -0.132 56.210 56.287 0.092 0.000 0.970 16 K CB 0.316 32.861 32.500 0.076 0.000 0.934 16 K HN 0.651 nan 8.250 nan 0.000 0.479 17 F N 3.259 123.228 119.950 0.030 0.000 2.087 17 F HA -0.355 4.174 4.527 0.002 0.000 0.299 17 F C 2.281 178.126 175.800 0.076 0.000 1.100 17 F CA 2.329 60.358 58.000 0.049 0.000 1.226 17 F CB -0.160 38.853 39.000 0.022 0.000 0.983 17 F HN 0.676 nan 8.300 nan 0.000 0.479 18 M N 0.266 119.950 119.600 0.140 0.000 2.106 18 M HA -0.254 4.228 4.480 0.004 0.000 0.259 18 M C 1.695 177.984 176.300 -0.019 0.000 1.068 18 M CA 2.447 57.770 55.300 0.038 0.000 1.100 18 M CB -0.504 32.147 32.600 0.085 0.000 1.351 18 M HN 0.103 nan 8.290 nan 0.000 0.404 19 D N 0.050 120.446 120.400 -0.007 0.000 2.077 19 D HA -0.149 4.494 4.640 0.004 0.000 0.193 19 D C 2.150 178.416 176.300 -0.057 0.000 0.989 19 D CA 1.999 55.987 54.000 -0.019 0.000 0.831 19 D CB -0.852 39.948 40.800 -0.001 0.000 0.979 19 D HN 0.331 nan 8.370 nan 0.000 0.449 20 V N 0.710 120.582 119.914 -0.071 0.000 2.277 20 V HA -0.326 3.796 4.120 0.004 0.000 0.253 20 V C 2.284 178.281 176.094 -0.162 0.000 1.067 20 V CA 1.818 64.059 62.300 -0.099 0.000 1.047 20 V CB -0.839 30.930 31.823 -0.091 0.000 0.649 20 V HN 0.189 nan 8.190 nan 0.000 0.447 21 Y N 0.396 120.485 120.300 -0.353 0.000 2.145 21 Y HA -0.278 4.274 4.550 0.003 0.000 0.286 21 Y C 2.791 178.580 175.900 -0.184 0.000 1.145 21 Y CA 2.333 60.224 58.100 -0.349 0.000 1.148 21 Y CB -0.197 37.910 38.460 -0.588 0.000 0.981 21 Y HN 0.218 nan 8.280 nan 0.000 0.507 22 Q N -0.262 119.512 119.800 -0.045 0.000 2.079 22 Q HA -0.153 4.189 4.340 0.004 0.000 0.200 22 Q C 2.251 178.151 176.000 -0.166 0.000 0.974 22 Q CA 1.703 57.465 55.803 -0.069 0.000 0.840 22 Q CB -0.061 28.661 28.738 -0.027 0.000 0.898 22 Q HN 0.363 nan 8.270 nan 0.000 0.430 23 R N -0.458 119.954 120.500 -0.147 0.000 2.148 23 R HA -0.044 4.299 4.340 0.004 0.000 0.227 23 R C 1.955 178.142 176.300 -0.188 0.000 1.103 23 R CA 1.441 57.449 56.100 -0.154 0.000 0.983 23 R CB -0.047 30.212 30.300 -0.069 0.000 0.874 23 R HN 0.268 nan 8.270 nan 0.000 0.451 24 S N -1.321 114.264 115.700 -0.192 0.000 2.540 24 S HA 0.025 4.497 4.470 0.004 0.000 0.218 24 S C 0.257 174.749 174.600 -0.179 0.000 0.977 24 S CA -0.652 57.461 58.200 -0.144 0.000 0.918 24 S CB -0.124 62.995 63.200 -0.135 0.000 0.806 24 S HN 0.269 nan 8.310 nan 0.000 0.496 25 Y N 2.381 122.439 120.300 -0.404 0.000 2.377 25 Y HA 0.326 4.878 4.550 0.003 0.000 0.330 25 Y C 0.864 176.666 175.900 -0.163 0.000 1.108 25 Y CA -1.154 56.740 58.100 -0.344 0.000 1.308 25 Y CB 0.436 38.657 38.460 -0.399 0.000 1.216 25 Y HN 0.368 nan 8.280 nan 0.000 0.518 26 c N 9.770 127.893 118.600 -0.795 0.000 1.233 26 c HA -0.033 4.540 4.570 0.004 0.000 0.483 26 c C -0.401 173.654 174.090 -0.057 0.000 1.412 26 c CA 1.118 57.179 56.329 -0.448 0.000 1.751 26 c CB -2.460 39.645 42.510 -0.675 0.000 3.181 26 c HN 1.040 nan 8.230 nan 0.000 0.573 27 H N 2.770 121.747 119.070 -0.154 0.000 2.951 27 H HA 0.423 4.981 4.556 0.003 0.000 0.292 27 H C -3.534 171.776 175.328 -0.031 0.000 1.412 27 H CA -1.938 54.074 56.048 -0.060 0.000 1.206 27 H CB 0.249 29.999 29.762 -0.020 0.000 1.862 27 H HN 0.275 nan 8.280 nan 0.000 0.502 28 P HA 0.320 nan 4.420 nan 0.000 0.270 28 P C -0.389 176.708 177.300 -0.339 0.000 1.242 28 P CA 0.060 63.061 63.100 -0.165 0.000 0.768 28 P CB 0.263 31.945 31.700 -0.029 0.000 0.820 29 I N 1.555 121.920 120.570 -0.342 0.000 2.498 29 I HA 0.275 4.447 4.170 0.004 0.000 0.290 29 I C 0.063 176.083 176.117 -0.161 0.000 1.032 29 I CA -1.220 59.901 61.300 -0.297 0.000 1.073 29 I CB 1.732 39.511 38.000 -0.368 0.000 1.251 29 I HN 0.168 nan 8.210 nan 0.000 0.426 30 E N 4.485 124.617 120.200 -0.113 0.000 2.694 30 E HA 0.012 4.364 4.350 0.004 0.000 0.250 30 E C -1.127 175.414 176.600 -0.097 0.000 0.963 30 E CA 0.758 57.103 56.400 -0.093 0.000 0.949 30 E CB 0.357 30.016 29.700 -0.068 0.000 0.911 30 E HN 0.597 nan 8.360 nan 0.000 0.500 31 T N 5.634 120.122 114.554 -0.109 0.000 2.848 31 T HA 0.312 4.664 4.350 0.004 0.000 0.285 31 T C -0.299 174.332 174.700 -0.115 0.000 0.995 31 T CA -0.700 61.337 62.100 -0.106 0.000 0.970 31 T CB 0.641 69.439 68.868 -0.116 0.000 0.976 31 T HN 0.380 nan 8.240 nan 0.000 0.441 32 L N 3.563 124.726 121.223 -0.100 0.000 2.312 32 L HA 0.380 4.722 4.340 0.004 0.000 0.287 32 L C -0.151 176.650 176.870 -0.115 0.000 1.091 32 L CA -0.713 54.062 54.840 -0.108 0.000 0.846 32 L CB 0.114 42.125 42.059 -0.081 0.000 1.219 32 L HN 0.358 nan 8.230 nan 0.000 0.439 33 V N 1.564 121.384 119.914 -0.156 0.000 2.465 33 V HA 0.089 4.211 4.120 0.004 0.000 0.279 33 V C 0.151 176.155 176.094 -0.150 0.000 1.045 33 V CA -0.682 61.528 62.300 -0.149 0.000 0.938 33 V CB 1.752 33.471 31.823 -0.174 0.000 0.986 33 V HN 0.605 nan 8.190 nan 0.000 0.467 34 D N 3.228 123.574 120.400 -0.091 0.000 2.342 34 D HA 0.186 4.828 4.640 0.004 0.000 0.260 34 D C 1.104 177.364 176.300 -0.066 0.000 1.278 34 D CA 0.096 54.063 54.000 -0.055 0.000 0.910 34 D CB 0.544 41.344 40.800 0.000 0.000 1.079 34 D HN 0.473 nan 8.370 nan 0.000 0.496 35 I N 3.277 123.768 120.570 -0.132 0.000 2.145 35 I HA -0.295 3.877 4.170 0.004 0.000 0.244 35 I C 1.903 177.952 176.117 -0.113 0.000 1.075 35 I CA 0.869 62.050 61.300 -0.199 0.000 1.332 35 I CB -0.322 37.371 38.000 -0.511 0.000 1.033 35 I HN 0.524 nan 8.210 nan 0.000 0.410 36 F N 1.662 121.501 119.950 -0.185 0.000 2.269 36 F HA -0.254 4.275 4.527 0.003 0.000 0.301 36 F C 2.566 178.391 175.800 0.042 0.000 1.082 36 F CA 1.913 59.904 58.000 -0.014 0.000 1.360 36 F CB -0.639 38.427 39.000 0.109 0.000 1.041 36 F HN 0.186 nan 8.300 nan 0.000 0.512 37 Q N 0.230 119.953 119.800 -0.128 0.000 1.993 37 Q HA -0.204 4.138 4.340 0.004 0.000 0.202 37 Q C 1.996 177.907 176.000 -0.149 0.000 0.984 37 Q CA 1.845 57.523 55.803 -0.209 0.000 0.837 37 Q CB -0.456 28.224 28.738 -0.096 0.000 0.902 37 Q HN 0.312 nan 8.270 nan 0.000 0.423 38 E N 0.302 120.493 120.200 -0.016 0.000 2.048 38 E HA -0.181 4.171 4.350 0.004 0.000 0.202 38 E C 0.244 176.854 176.600 0.015 0.000 1.021 38 E CA 1.283 57.717 56.400 0.058 0.000 0.825 38 E CB -0.324 29.550 29.700 0.291 0.000 0.756 38 E HN 0.458 nan 8.360 nan 0.000 0.454 39 Y N 1.164 121.409 120.300 -0.092 0.000 2.802 39 Y HA 0.157 4.709 4.550 0.003 0.000 0.330 39 Y C -1.474 174.368 175.900 -0.095 0.000 1.193 39 Y CA -2.552 55.513 58.100 -0.059 0.000 1.427 39 Y CB 0.677 39.131 38.460 -0.010 0.000 1.357 39 Y HN 0.062 nan 8.280 nan 0.000 0.501 40 P HA -0.110 nan 4.420 nan 0.000 0.234 40 P C 0.364 177.684 177.300 0.033 0.000 1.167 40 P CA 1.216 64.130 63.100 -0.310 0.000 0.763 40 P CB 0.594 32.143 31.700 -0.252 0.000 0.835 41 D N 0.316 120.812 120.400 0.159 0.000 2.289 41 D HA -0.056 4.586 4.640 0.004 0.000 0.207 41 D C 1.034 177.544 176.300 0.349 0.000 0.966 41 D CA 0.641 54.774 54.000 0.222 0.000 0.868 41 D CB -0.088 40.800 40.800 0.146 0.000 0.943 41 D HN 0.233 nan 8.370 nan 0.000 0.514 42 E N 1.663 122.147 120.200 0.473 0.000 2.385 42 E HA -0.054 4.299 4.350 0.004 0.000 0.201 42 E C 1.960 178.851 176.600 0.485 0.000 1.250 42 E CA -0.124 56.571 56.400 0.492 0.000 1.104 42 E CB -0.723 29.384 29.700 0.678 0.000 1.174 42 E HN 0.563 nan 8.360 nan 0.000 0.461 43 I N -0.675 120.165 120.570 0.450 0.000 2.093 43 I HA -0.385 3.787 4.170 0.004 0.000 0.239 43 I C 1.356 177.474 176.117 0.001 0.000 1.026 43 I CA 1.826 63.238 61.300 0.186 0.000 1.295 43 I CB -0.688 37.439 38.000 0.211 0.000 1.007 43 I HN -0.038 nan 8.210 nan 0.000 0.401 44 E N -0.462 119.804 120.200 0.109 0.000 2.485 44 E HA 0.100 4.453 4.350 0.004 0.000 0.194 44 E C -0.602 175.941 176.600 -0.094 0.000 1.098 44 E CA 0.185 56.585 56.400 -0.000 0.000 0.878 44 E CB -0.348 29.342 29.700 -0.017 0.000 0.939 44 E HN 0.556 nan 8.360 nan 0.000 0.503 45 Y N -0.071 120.108 120.300 -0.201 0.000 2.528 45 Y HA 0.505 5.057 4.550 0.003 0.000 0.335 45 Y C 0.189 175.786 175.900 -0.506 0.000 1.093 45 Y CA -1.270 56.586 58.100 -0.407 0.000 1.134 45 Y CB 1.177 39.260 38.460 -0.627 0.000 1.253 45 Y HN -0.136 nan 8.280 nan 0.000 0.478 46 I N 1.942 122.257 120.570 -0.426 0.000 2.569 46 I HA 0.399 4.571 4.170 0.004 0.000 0.296 46 I C -1.357 174.523 176.117 -0.396 0.000 1.028 46 I CA -0.672 60.469 61.300 -0.265 0.000 1.082 46 I CB 1.578 39.481 38.000 -0.161 0.000 1.264 46 I HN 0.342 nan 8.210 nan 0.000 0.429 47 F N 4.139 124.116 119.950 0.045 0.000 2.546 47 F HA 0.559 5.088 4.527 0.003 0.000 0.320 47 F C -0.220 175.596 175.800 0.026 0.000 1.076 47 F CA -0.897 57.133 58.000 0.050 0.000 0.928 47 F CB 1.647 40.679 39.000 0.054 0.000 1.189 47 F HN 0.085 nan 8.300 nan 0.000 0.465 48 K N 2.808 123.331 120.400 0.205 0.000 2.604 48 K HA 0.415 4.737 4.320 0.004 0.000 0.247 48 K C -2.954 173.707 176.600 0.103 0.000 0.956 48 K CA -1.784 54.571 56.287 0.113 0.000 0.896 48 K CB 1.917 34.456 32.500 0.065 0.000 1.131 48 K HN 0.221 nan 8.250 nan 0.000 0.440 49 P HA 0.118 nan 4.420 nan 0.000 0.274 49 P C 0.667 178.016 177.300 0.082 0.000 1.256 49 P CA -0.315 62.814 63.100 0.049 0.000 0.795 49 P CB 0.632 32.330 31.700 -0.002 0.000 1.038 50 S N -1.690 114.049 115.700 0.065 0.000 2.528 50 S HA 0.086 4.558 4.470 0.004 0.000 0.219 50 S C 0.818 175.409 174.600 -0.016 0.000 0.985 50 S CA -0.067 58.186 58.200 0.087 0.000 0.914 50 S CB -1.042 62.216 63.200 0.096 0.000 0.776 50 S HN 0.687 nan 8.310 nan 0.000 0.526 51 C N 0.521 119.785 119.300 -0.060 0.000 2.994 51 C HA 0.958 5.420 4.460 0.004 0.000 0.304 51 C C -0.557 174.319 174.990 -0.190 0.000 1.273 51 C CA -0.881 58.060 59.018 -0.130 0.000 1.537 51 C CB 1.211 28.898 27.740 -0.088 0.000 2.001 51 C HN 0.458 nan 8.230 nan 0.000 0.471 52 V N -2.032 117.706 119.914 -0.294 0.000 2.962 52 V HA 0.850 4.972 4.120 0.004 0.000 0.313 52 V C -2.839 173.095 176.094 -0.267 0.000 1.099 52 V CA -2.049 60.047 62.300 -0.339 0.000 0.971 52 V CB 1.887 33.315 31.823 -0.658 0.000 1.028 52 V HN 0.876 nan 8.190 nan 0.000 0.430 53 P HA 0.435 nan 4.420 nan 0.000 0.280 53 P C -0.982 176.228 177.300 -0.149 0.000 1.386 53 P CA 0.057 63.071 63.100 -0.143 0.000 0.899 53 P CB 0.541 32.182 31.700 -0.099 0.000 1.098 54 L N 4.041 125.169 121.223 -0.159 0.000 2.341 54 L HA 0.454 4.797 4.340 0.004 0.000 0.278 54 L C 0.606 177.397 176.870 -0.131 0.000 1.005 54 L CA -1.299 53.455 54.840 -0.145 0.000 0.818 54 L CB 1.795 43.747 42.059 -0.178 0.000 1.259 54 L HN 0.161 nan 8.230 nan 0.000 0.418 55 M N 3.304 122.843 119.600 -0.102 0.000 2.303 55 M HA 0.180 4.663 4.480 0.004 0.000 0.350 55 M C -0.290 175.932 176.300 -0.131 0.000 1.518 55 M CA 0.546 55.793 55.300 -0.090 0.000 1.070 55 M CB -0.218 32.357 32.600 -0.041 0.000 1.910 55 M HN 0.384 nan 8.290 nan 0.000 0.458 56 R N 1.457 121.880 120.500 -0.127 0.000 2.626 56 R HA 0.445 4.787 4.340 0.004 0.000 0.274 56 R C -1.388 174.911 176.300 -0.002 0.000 1.031 56 R CA -0.431 55.597 56.100 -0.120 0.000 0.898 56 R CB 1.527 31.696 30.300 -0.218 0.000 1.222 56 R HN 0.749 nan 8.270 nan 0.000 0.455 57 c N 2.509 121.246 118.600 0.229 0.000 2.519 57 c HA 0.517 5.089 4.570 0.004 0.000 0.402 57 c C 0.864 174.941 174.090 -0.022 0.000 1.475 57 c CA 0.662 57.033 56.329 0.070 0.000 1.504 57 c CB -1.222 41.323 42.510 0.058 0.000 2.454 57 c HN 0.743 nan 8.230 nan 0.000 0.615 58 G N 2.049 110.789 108.800 -0.099 0.000 2.733 58 G HA2 0.785 4.748 3.960 0.004 0.000 0.297 58 G HA3 0.785 4.748 3.960 0.004 0.000 0.297 58 G C -0.560 174.310 174.900 -0.050 0.000 1.422 58 G CA 0.380 45.426 45.100 -0.091 0.000 0.942 58 G HN 1.429 nan 8.290 nan 0.000 0.510 59 G N -1.392 107.385 108.800 -0.039 0.000 2.315 59 G HA2 0.493 4.455 3.960 0.004 0.000 0.296 59 G HA3 0.493 4.455 3.960 0.004 0.000 0.296 59 G C -0.254 174.576 174.900 -0.116 0.000 1.289 59 G CA 0.232 45.312 45.100 -0.033 0.000 0.996 59 G HN 2.092 nan 8.290 nan 0.000 0.487 60 C N -2.194 116.997 119.300 -0.182 0.000 2.848 60 C HA 0.805 5.267 4.460 0.004 0.000 0.317 60 C C 1.252 176.079 174.990 -0.271 0.000 1.260 60 C CA -0.131 58.786 59.018 -0.167 0.000 1.656 60 C CB 1.006 28.691 27.740 -0.091 0.000 2.174 60 C HN 1.151 nan 8.230 nan 0.000 0.479 61 c N 0.800 119.323 118.600 -0.129 0.000 3.228 61 c HA 0.270 4.842 4.570 0.004 0.000 0.290 61 c C 0.788 174.971 174.090 0.155 0.000 1.301 61 c CA -0.123 56.198 56.329 -0.014 0.000 1.703 61 c CB -1.757 40.740 42.510 -0.022 0.000 2.141 61 c HN 1.002 nan 8.230 nan 0.000 0.656 62 N N 1.987 120.744 118.700 0.095 0.000 2.735 62 N HA -0.165 4.577 4.740 0.004 0.000 0.248 62 N C -0.863 174.719 175.510 0.119 0.000 1.083 62 N CA 1.655 54.782 53.050 0.130 0.000 0.703 62 N CB -0.963 37.659 38.487 0.226 0.000 1.005 62 N HN 0.648 nan 8.380 nan 0.000 0.550 63 D N -0.290 120.159 120.400 0.082 0.000 2.613 63 D HA 0.174 4.816 4.640 0.004 0.000 0.230 63 D C 0.784 177.108 176.300 0.041 0.000 1.365 63 D CA -0.372 53.668 54.000 0.067 0.000 0.976 63 D CB 1.099 41.945 40.800 0.076 0.000 1.415 63 D HN -0.224 nan 8.370 nan 0.000 0.589 64 E N 2.078 122.299 120.200 0.035 0.000 2.171 64 E HA -0.091 4.261 4.350 0.004 0.000 0.197 64 E C 1.783 178.394 176.600 0.018 0.000 0.997 64 E CA 1.219 57.632 56.400 0.023 0.000 0.810 64 E CB -0.086 29.627 29.700 0.022 0.000 0.738 64 E HN 0.676 nan 8.360 nan 0.000 0.467 65 G N -0.581 108.233 108.800 0.022 0.000 2.650 65 G HA2 0.051 4.013 3.960 0.004 0.000 0.214 65 G HA3 0.051 4.013 3.960 0.004 0.000 0.214 65 G C 0.857 175.766 174.900 0.015 0.000 1.136 65 G CA -0.017 45.093 45.100 0.018 0.000 0.789 65 G HN 0.079 nan 8.290 nan 0.000 0.536 66 L N -0.668 120.566 121.223 0.019 0.000 2.421 66 L HA 0.682 5.025 4.340 0.004 0.000 0.267 66 L C -0.113 176.754 176.870 -0.005 0.000 1.036 66 L CA -0.911 53.937 54.840 0.013 0.000 0.829 66 L CB 1.736 43.813 42.059 0.031 0.000 1.437 66 L HN 0.316 nan 8.230 nan 0.000 0.488 67 E N -0.608 119.581 120.200 -0.019 0.000 2.378 67 E HA 0.146 4.498 4.350 0.004 0.000 0.283 67 E C -1.898 174.666 176.600 -0.060 0.000 0.979 67 E CA -0.781 55.596 56.400 -0.038 0.000 0.795 67 E CB 1.737 31.419 29.700 -0.030 0.000 1.221 67 E HN 0.516 nan 8.360 nan 0.000 0.428 68 c N 3.577 122.127 118.600 -0.084 0.000 2.482 68 c HA 0.643 5.215 4.570 0.004 0.000 0.378 68 c C 0.135 174.176 174.090 -0.082 0.000 1.284 68 c CA 0.202 56.467 56.329 -0.106 0.000 1.826 68 c CB -0.988 41.442 42.510 -0.134 0.000 2.473 68 c HN 0.489 nan 8.230 nan 0.000 0.562 69 V N 4.700 124.560 119.914 -0.090 0.000 3.078 69 V HA 0.825 4.947 4.120 0.004 0.000 0.311 69 V C -2.837 173.161 176.094 -0.160 0.000 1.138 69 V CA -2.079 60.155 62.300 -0.110 0.000 1.007 69 V CB 2.016 33.788 31.823 -0.086 0.000 1.045 69 V HN 0.694 nan 8.190 nan 0.000 0.432 70 P HA 0.368 nan 4.420 nan 0.000 0.284 70 P C 0.186 177.361 177.300 -0.209 0.000 1.253 70 P CA 0.123 63.004 63.100 -0.366 0.000 0.800 70 P CB 1.611 32.760 31.700 -0.918 0.000 0.961 71 T N -1.789 112.683 114.554 -0.137 0.000 2.975 71 T HA 0.235 4.587 4.350 0.004 0.000 0.257 71 T C 0.216 174.882 174.700 -0.058 0.000 1.003 71 T CA 0.052 62.105 62.100 -0.079 0.000 0.932 71 T CB 0.162 69.003 68.868 -0.046 0.000 1.087 71 T HN 0.432 nan 8.240 nan 0.000 0.512 72 E N 0.770 120.933 120.200 -0.061 0.000 2.281 72 E HA 0.349 4.701 4.350 0.004 0.000 0.266 72 E C -1.237 175.360 176.600 -0.006 0.000 0.893 72 E CA -0.380 56.005 56.400 -0.024 0.000 0.798 72 E CB 1.727 31.424 29.700 -0.006 0.000 1.245 72 E HN 0.423 nan 8.360 nan 0.000 0.410 73 E N 1.204 121.412 120.200 0.013 0.000 2.259 73 E HA 0.640 4.992 4.350 0.004 0.000 0.257 73 E C -0.698 175.937 176.600 0.057 0.000 0.998 73 E CA -0.815 55.628 56.400 0.072 0.000 0.866 73 E CB 2.078 31.826 29.700 0.080 0.000 1.220 73 E HN 0.371 nan 8.360 nan 0.000 0.415 74 S N 0.325 116.067 115.700 0.069 0.000 2.636 74 S HA 0.353 4.825 4.470 0.004 0.000 0.266 74 S C -1.793 172.834 174.600 0.045 0.000 1.147 74 S CA -0.877 57.350 58.200 0.044 0.000 0.815 74 S CB 1.097 64.320 63.200 0.038 0.000 1.119 74 S HN 0.526 nan 8.310 nan 0.000 0.470 75 N N -0.070 118.650 118.700 0.034 0.000 2.269 75 N HA 0.730 5.472 4.740 0.004 0.000 0.304 75 N C -1.697 173.840 175.510 0.044 0.000 1.072 75 N CA -0.580 52.492 53.050 0.037 0.000 0.802 75 N CB 1.738 40.234 38.487 0.015 0.000 1.348 75 N HN 0.577 nan 8.380 nan 0.000 0.484 76 I N 0.938 121.553 120.570 0.075 0.000 2.509 76 I HA 0.391 4.563 4.170 0.004 0.000 0.293 76 I C -0.858 175.326 176.117 0.111 0.000 1.020 76 I CA -0.229 61.123 61.300 0.088 0.000 1.088 76 I CB 2.084 40.143 38.000 0.098 0.000 1.267 76 I HN 0.401 nan 8.210 nan 0.000 0.430 77 T N 8.283 122.883 114.554 0.076 0.000 2.770 77 T HA 0.631 4.983 4.350 0.004 0.000 0.283 77 T C -0.374 174.380 174.700 0.090 0.000 0.988 77 T CA -0.359 61.775 62.100 0.056 0.000 0.957 77 T CB 0.624 69.498 68.868 0.010 0.000 0.930 77 T HN 0.465 nan 8.240 nan 0.000 0.443 78 M N 2.362 122.046 119.600 0.141 0.000 2.530 78 M HA 0.374 4.856 4.480 0.004 0.000 0.307 78 M C -0.198 176.163 176.300 0.101 0.000 1.161 78 M CA -0.751 54.634 55.300 0.143 0.000 0.903 78 M CB 2.550 35.283 32.600 0.222 0.000 1.711 78 M HN 0.368 nan 8.290 nan 0.000 0.451 79 Q N 2.646 122.484 119.800 0.063 0.000 2.344 79 Q HA 0.358 4.700 4.340 0.004 0.000 0.253 79 Q C -1.129 174.906 176.000 0.058 0.000 1.050 79 Q CA -0.041 55.785 55.803 0.039 0.000 0.912 79 Q CB 0.552 29.303 28.738 0.022 0.000 1.258 79 Q HN 0.356 nan 8.270 nan 0.000 0.443 80 I N 3.056 123.668 120.570 0.069 0.000 2.404 80 I HA 0.287 4.459 4.170 0.004 0.000 0.293 80 I C 0.046 176.215 176.117 0.088 0.000 0.992 80 I CA -0.822 60.545 61.300 0.112 0.000 1.149 80 I CB 1.462 39.577 38.000 0.192 0.000 1.315 80 I HN 0.650 nan 8.210 nan 0.000 0.446 81 M N 6.568 126.228 119.600 0.099 0.000 2.162 81 M HA 0.332 4.814 4.480 0.004 0.000 0.356 81 M C -0.356 176.002 176.300 0.096 0.000 1.303 81 M CA -0.063 55.283 55.300 0.076 0.000 1.116 81 M CB 0.445 33.083 32.600 0.064 0.000 1.632 81 M HN 0.492 nan 8.290 nan 0.000 0.469 82 R N 5.408 125.960 120.500 0.086 0.000 2.474 82 R HA 0.731 5.073 4.340 0.004 0.000 0.295 82 R C -1.149 175.201 176.300 0.085 0.000 0.980 82 R CA -0.582 55.558 56.100 0.067 0.000 0.934 82 R CB 1.578 31.992 30.300 0.191 0.000 1.101 82 R HN 0.736 nan 8.270 nan 0.000 0.469 83 I N 2.219 122.743 120.570 -0.076 0.000 2.534 83 I HA 0.195 4.367 4.170 0.004 0.000 0.286 83 I C -0.853 175.027 176.117 -0.396 0.000 1.094 83 I CA -0.658 60.536 61.300 -0.176 0.000 1.055 83 I CB 2.167 40.077 38.000 -0.151 0.000 1.225 83 I HN 0.390 nan 8.210 nan 0.000 0.435 84 K N 8.917 129.020 120.400 -0.495 0.000 2.473 84 K HA 0.473 4.795 4.320 0.004 0.000 0.246 84 K C -2.525 173.845 176.600 -0.384 0.000 1.011 84 K CA -1.671 54.235 56.287 -0.635 0.000 0.984 84 K CB 1.085 33.053 32.500 -0.886 0.000 1.250 84 K HN 0.090 nan 8.250 nan 0.000 0.454 85 P HA -0.111 nan 4.420 nan 0.000 0.261 85 P C -0.743 176.301 177.300 -0.427 0.000 1.165 85 P CA 0.943 63.775 63.100 -0.446 0.000 0.759 85 P CB 0.153 31.544 31.700 -0.515 0.000 0.772 86 H N -0.224 118.777 119.070 -0.114 0.000 4.339 86 H HA -0.214 4.344 4.556 0.004 0.000 0.128 86 H C 1.299 176.566 175.328 -0.101 0.000 0.719 86 H CA 1.762 57.754 56.048 -0.094 0.000 1.252 86 H CB -1.230 28.482 29.762 -0.083 0.000 0.741 86 H HN 0.507 nan 8.280 nan 0.000 0.528 87 Q N 0.172 119.941 119.800 -0.051 0.000 2.389 87 Q HA 0.391 4.733 4.340 0.004 0.000 0.201 87 Q C 1.253 177.180 176.000 -0.122 0.000 0.956 87 Q CA 0.937 56.690 55.803 -0.084 0.000 0.871 87 Q CB 1.421 30.087 28.738 -0.121 0.000 0.990 87 Q HN 0.391 nan 8.270 nan 0.000 0.554 88 G N -0.076 108.619 108.800 -0.176 0.000 2.495 88 G HA2 0.367 4.329 3.960 0.004 0.000 0.294 88 G HA3 0.367 4.329 3.960 0.004 0.000 0.294 88 G C -2.112 172.673 174.900 -0.192 0.000 1.397 88 G CA -0.433 44.551 45.100 -0.194 0.000 0.790 88 G HN -0.024 nan 8.290 nan 0.000 0.486 89 Q N -0.125 119.563 119.800 -0.187 0.000 2.378 89 Q HA 0.484 4.826 4.340 0.004 0.000 0.262 89 Q C -1.726 174.300 176.000 0.043 0.000 0.978 89 Q CA -0.617 55.156 55.803 -0.051 0.000 0.918 89 Q CB 1.589 30.299 28.738 -0.046 0.000 1.415 89 Q HN 1.200 nan 8.270 nan 0.000 0.409 90 H N 2.046 121.115 119.070 -0.003 0.000 2.969 90 H HA 0.590 5.149 4.556 0.003 0.000 0.304 90 H C -0.599 174.742 175.328 0.022 0.000 1.400 90 H CA -0.996 55.058 56.048 0.009 0.000 1.182 90 H CB 0.975 30.745 29.762 0.014 0.000 1.865 90 H HN 0.610 nan 8.280 nan 0.000 0.512 91 I N -0.123 120.473 120.570 0.044 0.000 2.934 91 I HA 0.921 5.093 4.170 0.004 0.000 0.315 91 I C 0.187 176.205 176.117 -0.165 0.000 0.997 91 I CA -0.365 60.907 61.300 -0.046 0.000 1.184 91 I CB 1.539 39.540 38.000 0.001 0.000 1.400 91 I HN 0.927 nan 8.210 nan 0.000 0.549 92 G N 2.191 110.914 108.800 -0.128 0.000 2.340 92 G HA2 0.282 4.244 3.960 0.004 0.000 0.299 92 G HA3 0.282 4.244 3.960 0.004 0.000 0.299 92 G C -1.947 172.905 174.900 -0.080 0.000 1.291 92 G CA -0.795 44.221 45.100 -0.140 0.000 0.841 92 G HN 0.722 nan 8.290 nan 0.000 0.500 93 E N -0.072 120.080 120.200 -0.079 0.000 2.197 93 E HA 0.605 4.957 4.350 0.004 0.000 0.281 93 E C -0.503 176.035 176.600 -0.103 0.000 0.995 93 E CA -0.157 56.206 56.400 -0.062 0.000 0.808 93 E CB 1.814 31.486 29.700 -0.048 0.000 1.093 93 E HN 0.323 nan 8.360 nan 0.000 0.394 94 M N 1.851 121.378 119.600 -0.122 0.000 2.393 94 M HA 0.252 4.734 4.480 0.004 0.000 0.299 94 M C -0.793 175.246 176.300 -0.434 0.000 1.103 94 M CA -0.665 54.447 55.300 -0.314 0.000 0.910 94 M CB 2.347 34.727 32.600 -0.368 0.000 1.659 94 M HN 0.488 nan 8.290 nan 0.000 0.445 95 S N 2.356 117.740 115.700 -0.527 0.000 2.509 95 S HA 0.859 5.332 4.470 0.004 0.000 0.297 95 S C -1.189 173.028 174.600 -0.638 0.000 1.118 95 S CA -0.489 57.476 58.200 -0.391 0.000 1.074 95 S CB 0.951 64.059 63.200 -0.154 0.000 1.038 95 S HN 0.472 nan 8.310 nan 0.000 0.498 96 F N 1.122 121.098 119.950 0.044 0.000 2.576 96 F HA 0.520 5.049 4.527 0.004 0.000 0.313 96 F C -0.441 175.355 175.800 -0.007 0.000 1.078 96 F CA -1.233 56.789 58.000 0.036 0.000 0.921 96 F CB 1.614 40.616 39.000 0.003 0.000 1.232 96 F HN 0.552 nan 8.300 nan 0.000 0.459 97 L N 3.433 124.747 121.223 0.153 0.000 2.369 97 L HA 0.311 4.653 4.340 0.004 0.000 0.279 97 L C -0.300 176.567 176.870 -0.004 0.000 1.108 97 L CA 0.215 55.090 54.840 0.058 0.000 0.852 97 L CB 0.043 42.120 42.059 0.031 0.000 1.169 97 L HN 0.514 nan 8.230 nan 0.000 0.452 98 Q N 4.095 123.906 119.800 0.018 0.000 2.204 98 Q HA 0.360 4.702 4.340 0.004 0.000 0.254 98 Q C -1.014 175.040 176.000 0.091 0.000 0.981 98 Q CA -0.606 55.187 55.803 -0.017 0.000 0.897 98 Q CB 1.644 30.393 28.738 0.019 0.000 1.273 98 Q HN 0.675 nan 8.270 nan 0.000 0.464 99 H N 1.002 120.061 119.070 -0.019 0.000 2.539 99 H HA 0.287 4.845 4.556 0.003 0.000 0.332 99 H C 0.280 175.595 175.328 -0.023 0.000 1.031 99 H CA -0.507 55.526 56.048 -0.025 0.000 1.206 99 H CB 1.142 30.880 29.762 -0.040 0.000 1.446 99 H HN 0.601 nan 8.280 nan 0.000 0.496 100 N N 2.318 121.077 118.700 0.098 0.000 2.368 100 N HA 0.007 4.749 4.740 0.004 0.000 0.178 100 N C -0.184 175.346 175.510 0.033 0.000 1.076 100 N CA 0.364 53.444 53.050 0.051 0.000 0.889 100 N CB 0.896 39.405 38.487 0.037 0.000 1.040 100 N HN 0.338 nan 8.380 nan 0.000 0.463 101 K N 0.356 120.763 120.400 0.012 0.000 2.468 101 K HA 0.463 4.785 4.320 0.004 0.000 0.252 101 K C -1.498 175.080 176.600 -0.037 0.000 0.932 101 K CA -0.275 56.011 56.287 -0.001 0.000 0.794 101 K CB 2.609 35.107 32.500 -0.004 0.000 1.241 101 K HN -0.056 nan 8.250 nan 0.000 0.428 102 c N 1.283 119.873 118.600 -0.018 0.000 2.889 102 c HA 0.690 5.262 4.570 0.004 0.000 0.307 102 c C -0.943 173.135 174.090 -0.021 0.000 1.251 102 c CA -0.712 55.589 56.329 -0.045 0.000 1.593 102 c CB 1.730 44.217 42.510 -0.037 0.000 2.104 102 c HN 0.841 nan 8.230 nan 0.000 0.476 103 E N -0.466 119.710 120.200 -0.040 0.000 2.390 103 E HA 0.318 4.671 4.350 0.004 0.000 0.280 103 E C -1.700 174.882 176.600 -0.030 0.000 0.992 103 E CA -0.491 55.904 56.400 -0.009 0.000 0.790 103 E CB 1.628 31.331 29.700 0.005 0.000 1.248 103 E HN 0.665 nan 8.360 nan 0.000 0.447 104 c N 3.094 121.696 118.600 0.004 0.000 2.349 104 c HA 0.452 5.024 4.570 0.004 0.000 0.348 104 c C -0.215 173.886 174.090 0.017 0.000 1.223 104 c CA -0.574 55.753 56.329 -0.003 0.000 1.746 104 c CB -1.268 41.273 42.510 0.051 0.000 2.360 104 c HN 0.354 nan 8.230 nan 0.000 0.533 105 R N 3.121 123.619 120.500 -0.003 0.000 2.807 105 R HA 0.520 4.862 4.340 0.004 0.000 0.276 105 R C -3.024 173.275 176.300 -0.001 0.000 0.979 105 R CA -2.405 53.695 56.100 0.001 0.000 0.928 105 R CB 0.075 30.369 30.300 -0.010 0.000 1.191 105 R HN 0.269 nan 8.270 nan 0.000 0.471 106 P HA -0.055 nan 4.420 nan 0.000 0.266 106 P C -0.066 177.232 177.300 -0.003 0.000 1.186 106 P CA 0.331 63.433 63.100 0.003 0.000 0.767 106 P CB 0.541 32.244 31.700 0.004 0.000 0.820 107 K N 0.000 120.399 120.400 -0.002 0.000 2.780 107 K HA 0.000 4.322 4.320 0.004 0.000 0.191 107 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 107 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543