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 2r2q_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFQYKEDHPF EYRKKEGEKI RKKYPDRVPV IVEKAPKARV PDLDKRKYLV DATA SEQUENCE PSDLTVGQFY FLIRKRIHLR PEDALFFFVN NTIPPTSATM GQLYEDNHEE DATA SEQUENCE DYFLYVAYSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 2 G C 0.000 174.917 174.900 0.028 0.000 0.946 2 G CA 0.000 45.124 45.100 0.040 0.000 0.502 3 F N 0.905 120.878 119.950 0.039 0.000 2.529 3 F HA 0.278 4.785 4.527 -0.034 0.000 0.365 3 F C 1.959 177.827 175.800 0.114 0.000 1.102 3 F CA 0.143 58.210 58.000 0.112 0.000 1.271 3 F CB 1.674 40.797 39.000 0.205 0.000 1.120 3 F HN 0.500 nan 8.300 nan 0.000 0.579 4 Q N 2.784 122.731 119.800 0.244 0.000 2.135 4 Q HA -0.263 4.058 4.340 -0.032 0.000 0.204 4 Q C 1.906 178.040 176.000 0.223 0.000 0.981 4 Q CA 1.754 57.664 55.803 0.178 0.000 0.856 4 Q CB -0.666 28.149 28.738 0.129 0.000 0.902 4 Q HN 0.731 nan 8.270 nan 0.000 0.425 5 Y N 0.668 121.106 120.300 0.229 0.000 2.193 5 Y HA -0.232 4.299 4.550 -0.032 0.000 0.285 5 Y C 1.511 177.527 175.900 0.193 0.000 1.166 5 Y CA 1.890 60.115 58.100 0.208 0.000 1.181 5 Y CB 0.104 38.687 38.460 0.205 0.000 0.976 5 Y HN 0.077 nan 8.280 nan 0.000 0.520 6 K N -0.457 120.085 120.400 0.237 0.000 2.217 6 K HA -0.107 4.194 4.320 -0.032 0.000 0.202 6 K C 1.747 178.360 176.600 0.021 0.000 1.051 6 K CA 1.040 57.394 56.287 0.112 0.000 0.952 6 K CB 0.030 32.608 32.500 0.131 0.000 0.736 6 K HN 0.297 nan 8.250 nan 0.000 0.453 7 E N 1.154 121.363 120.200 0.016 0.000 2.112 7 E HA -0.118 4.213 4.350 -0.032 0.000 0.190 7 E C 1.284 177.807 176.600 -0.128 0.000 0.979 7 E CA 1.038 57.418 56.400 -0.033 0.000 0.814 7 E CB -0.078 29.616 29.700 -0.010 0.000 0.762 7 E HN 0.253 nan 8.360 nan 0.000 0.460 8 D N -0.030 120.233 120.400 -0.229 0.000 2.347 8 D HA -0.036 4.585 4.640 -0.032 0.000 0.215 8 D C 0.095 175.862 176.300 -0.889 0.000 0.976 8 D CA 0.807 54.512 54.000 -0.492 0.000 0.884 8 D CB 0.153 40.649 40.800 -0.507 0.000 0.915 8 D HN 0.211 nan 8.370 nan 0.000 0.526 9 H N -0.643 118.291 119.070 -0.227 0.000 3.017 9 H HA 0.236 4.772 4.556 -0.032 0.000 0.340 9 H C -2.477 172.776 175.328 -0.126 0.000 1.014 9 H CA -1.523 54.389 56.048 -0.226 0.000 1.341 9 H CB 1.975 31.479 29.762 -0.430 0.000 1.739 9 H HN -0.116 nan 8.280 nan 0.000 0.506 10 P HA -0.028 nan 4.420 nan 0.000 0.272 10 P C 1.148 178.527 177.300 0.132 0.000 1.230 10 P CA -0.282 62.874 63.100 0.094 0.000 0.788 10 P CB 1.015 32.765 31.700 0.085 0.000 0.949 11 F N 2.363 122.342 119.950 0.047 0.000 2.063 11 F HA -0.277 4.230 4.527 -0.033 0.000 0.298 11 F C 1.944 177.795 175.800 0.085 0.000 1.109 11 F CA 2.005 60.046 58.000 0.068 0.000 1.212 11 F CB -0.433 38.594 39.000 0.045 0.000 0.973 11 F HN 0.244 nan 8.300 nan 0.000 0.480 12 E N -0.141 120.117 120.200 0.096 0.000 2.085 12 E HA -0.294 4.037 4.350 -0.032 0.000 0.194 12 E C 2.557 179.113 176.600 -0.073 0.000 0.994 12 E CA 2.123 58.522 56.400 -0.002 0.000 0.801 12 E CB -1.619 28.148 29.700 0.112 0.000 0.743 12 E HN 0.695 nan 8.360 nan 0.000 0.453 13 Y N 1.879 122.167 120.300 -0.019 0.000 2.200 13 Y HA -0.103 4.428 4.550 -0.032 0.000 0.290 13 Y C 2.487 178.383 175.900 -0.007 0.000 1.137 13 Y CA 1.783 59.879 58.100 -0.007 0.000 1.163 13 Y CB -0.884 37.585 38.460 0.015 0.000 0.988 13 Y HN 0.047 nan 8.280 nan 0.000 0.518 14 R N 0.011 120.498 120.500 -0.021 0.000 2.091 14 R HA -0.181 4.140 4.340 -0.032 0.000 0.238 14 R C 2.386 178.784 176.300 0.164 0.000 1.136 14 R CA 1.767 57.943 56.100 0.127 0.000 0.959 14 R CB -0.364 30.024 30.300 0.146 0.000 0.856 14 R HN 0.646 nan 8.270 nan 0.000 0.437 15 K N 1.515 121.815 120.400 -0.166 0.000 2.057 15 K HA -0.143 4.158 4.320 -0.032 0.000 0.206 15 K C 1.860 178.495 176.600 0.058 0.000 1.050 15 K CA 1.442 57.634 56.287 -0.159 0.000 0.935 15 K CB 0.110 32.298 32.500 -0.519 0.000 0.715 15 K HN -0.008 nan 8.250 nan 0.000 0.439 16 K N 0.626 121.036 120.400 0.017 0.000 2.103 16 K HA -0.189 4.112 4.320 -0.032 0.000 0.207 16 K C 2.143 178.777 176.600 0.057 0.000 1.048 16 K CA 1.729 58.043 56.287 0.044 0.000 0.930 16 K CB -0.045 32.470 32.500 0.025 0.000 0.716 16 K HN 0.290 nan 8.250 nan 0.000 0.444 17 E N -0.024 120.238 120.200 0.104 0.000 2.072 17 E HA -0.133 4.198 4.350 -0.032 0.000 0.191 17 E C 2.106 178.735 176.600 0.049 0.000 0.985 17 E CA 1.099 57.578 56.400 0.131 0.000 0.801 17 E CB -0.050 29.800 29.700 0.251 0.000 0.750 17 E HN 0.411 nan 8.360 nan 0.000 0.452 18 G N 0.763 109.569 108.800 0.009 0.000 2.418 18 G HA2 -0.274 3.667 3.960 -0.032 0.000 0.217 18 G HA3 -0.274 3.667 3.960 -0.032 0.000 0.217 18 G C 1.288 176.076 174.900 -0.187 0.000 1.158 18 G CA 0.775 45.682 45.100 -0.321 0.000 0.771 18 G HN 0.289 nan 8.290 nan 0.000 0.545 19 E N 0.127 120.289 120.200 -0.063 0.000 2.070 19 E HA -0.174 4.157 4.350 -0.032 0.000 0.197 19 E C 2.352 178.842 176.600 -0.183 0.000 1.004 19 E CA 1.315 57.584 56.400 -0.219 0.000 0.805 19 E CB -0.115 29.539 29.700 -0.077 0.000 0.744 19 E HN 0.424 nan 8.360 nan 0.000 0.451 20 K N 0.746 121.085 120.400 -0.101 0.000 2.032 20 K HA -0.178 4.123 4.320 -0.032 0.000 0.209 20 K C 2.064 178.606 176.600 -0.097 0.000 1.048 20 K CA 1.363 57.600 56.287 -0.083 0.000 0.927 20 K CB -0.108 32.373 32.500 -0.030 0.000 0.712 20 K HN 0.064 nan 8.250 nan 0.000 0.441 21 I N 0.627 121.146 120.570 -0.085 0.000 2.252 21 I HA -0.261 3.890 4.170 -0.032 0.000 0.245 21 I C 2.384 178.451 176.117 -0.083 0.000 1.102 21 I CA 0.863 62.151 61.300 -0.020 0.000 1.385 21 I CB -0.155 37.791 38.000 -0.090 0.000 1.064 21 I HN 0.129 nan 8.210 nan 0.000 0.414 22 R N 1.219 121.596 120.500 -0.206 0.000 2.096 22 R HA -0.138 4.183 4.340 -0.032 0.000 0.235 22 R C 2.484 178.659 176.300 -0.208 0.000 1.127 22 R CA 1.675 57.624 56.100 -0.252 0.000 0.968 22 R CB -0.926 29.159 30.300 -0.359 0.000 0.861 22 R HN 0.386 nan 8.270 nan 0.000 0.440 23 K N 1.618 121.898 120.400 -0.200 0.000 2.025 23 K HA -0.127 4.174 4.320 -0.032 0.000 0.207 23 K C 2.054 178.530 176.600 -0.207 0.000 1.049 23 K CA 1.788 57.966 56.287 -0.182 0.000 0.933 23 K CB -0.397 32.007 32.500 -0.161 0.000 0.714 23 K HN 0.235 nan 8.250 nan 0.000 0.438 24 K N -1.411 118.828 120.400 -0.267 0.000 2.103 24 K HA -0.035 4.266 4.320 -0.032 0.000 0.204 24 K C -0.302 175.905 176.600 -0.654 0.000 1.052 24 K CA 0.944 56.939 56.287 -0.485 0.000 0.945 24 K CB 0.041 32.165 32.500 -0.627 0.000 0.722 24 K HN 0.501 nan 8.250 nan 0.000 0.443 25 Y N 0.132 120.356 120.300 -0.126 0.000 2.748 25 Y HA 0.284 4.815 4.550 -0.032 0.000 0.359 25 Y C -2.147 173.662 175.900 -0.152 0.000 1.030 25 Y CA -2.559 55.466 58.100 -0.126 0.000 1.169 25 Y CB 1.415 39.799 38.460 -0.128 0.000 1.127 25 Y HN 0.119 nan 8.280 nan 0.000 0.644 26 P HA -0.120 nan 4.420 nan 0.000 0.222 26 P C 0.827 178.076 177.300 -0.085 0.000 1.147 26 P CA 1.388 64.437 63.100 -0.086 0.000 0.790 26 P CB 0.497 32.145 31.700 -0.087 0.000 0.780 27 D N -1.370 119.000 120.400 -0.050 0.000 2.424 27 D HA 0.052 4.673 4.640 -0.032 0.000 0.220 27 D C 0.185 176.434 176.300 -0.086 0.000 1.150 27 D CA -0.063 53.897 54.000 -0.066 0.000 0.831 27 D CB 0.063 40.838 40.800 -0.042 0.000 0.981 27 D HN -0.176 nan 8.370 nan 0.000 0.500 28 R N 0.001 120.441 120.500 -0.100 0.000 2.732 28 R HA 0.548 4.869 4.340 -0.032 0.000 0.278 28 R C -0.596 175.550 176.300 -0.257 0.000 0.976 28 R CA -0.966 55.041 56.100 -0.156 0.000 0.963 28 R CB 1.700 31.901 30.300 -0.164 0.000 1.150 28 R HN -0.047 nan 8.270 nan 0.000 0.478 29 V N -0.517 119.222 119.914 -0.291 0.000 2.540 29 V HA 0.587 4.687 4.120 -0.032 0.000 0.302 29 V C -2.435 173.488 176.094 -0.285 0.000 1.035 29 V CA -2.614 59.430 62.300 -0.427 0.000 0.873 29 V CB 1.905 33.471 31.823 -0.428 0.000 0.992 29 V HN 0.579 nan 8.190 nan 0.000 0.428 30 P HA 0.455 nan 4.420 nan 0.000 0.287 30 P C -0.829 176.491 177.300 0.033 0.000 1.281 30 P CA -0.204 62.818 63.100 -0.131 0.000 0.781 30 P CB 1.683 33.181 31.700 -0.337 0.000 0.903 31 V N 4.912 124.868 119.914 0.070 0.000 2.638 31 V HA 0.367 4.468 4.120 -0.032 0.000 0.306 31 V C 0.133 176.232 176.094 0.008 0.000 1.052 31 V CA -0.734 61.575 62.300 0.016 0.000 0.885 31 V CB 2.297 34.068 31.823 -0.087 0.000 0.999 31 V HN 0.379 nan 8.190 nan 0.000 0.424 32 I N 4.619 125.041 120.570 -0.247 0.000 2.321 32 I HA 0.469 4.619 4.170 -0.032 0.000 0.291 32 I C -0.223 175.918 176.117 0.039 0.000 0.998 32 I CA -0.481 60.649 61.300 -0.282 0.000 1.227 32 I CB 1.569 39.103 38.000 -0.777 0.000 1.368 32 I HN 0.287 nan 8.210 nan 0.000 0.466 33 V N 7.058 127.126 119.914 0.256 0.000 2.407 33 V HA 0.474 4.575 4.120 -0.032 0.000 0.291 33 V C -0.035 176.318 176.094 0.432 0.000 1.018 33 V CA -0.601 61.893 62.300 0.323 0.000 0.842 33 V CB 1.852 33.721 31.823 0.077 0.000 0.996 33 V HN 0.727 nan 8.190 nan 0.000 0.426 34 E N 2.432 122.898 120.200 0.444 0.000 2.416 34 E HA 0.454 4.785 4.350 -0.032 0.000 0.273 34 E C -1.073 175.386 176.600 -0.236 0.000 0.935 34 E CA -1.166 55.350 56.400 0.194 0.000 0.784 34 E CB 2.885 32.657 29.700 0.121 0.000 1.301 34 E HN 0.534 nan 8.360 nan 0.000 0.454 35 K N 0.893 120.976 120.400 -0.529 0.000 2.350 35 K HA 0.369 4.670 4.320 -0.032 0.000 0.279 35 K C -0.425 175.862 176.600 -0.521 0.000 1.027 35 K CA -0.178 55.530 56.287 -0.965 0.000 0.969 35 K CB 0.757 32.873 32.500 -0.641 0.000 0.954 35 K HN 0.569 nan 8.250 nan 0.000 0.474 36 A N 5.573 128.116 122.820 -0.461 0.000 2.483 36 A HA 0.142 4.443 4.320 -0.032 0.000 0.238 36 A C -1.466 176.026 177.584 -0.154 0.000 1.070 36 A CA -1.110 50.786 52.037 -0.234 0.000 0.770 36 A CB -0.152 18.765 19.000 -0.138 0.000 1.008 36 A HN 0.775 nan 8.150 nan 0.000 0.497 37 P HA -0.124 nan 4.420 nan 0.000 0.216 37 P C 0.938 178.216 177.300 -0.036 0.000 1.150 37 P CA 1.380 64.437 63.100 -0.071 0.000 0.843 37 P CB 0.088 31.760 31.700 -0.046 0.000 0.787 38 K N -1.431 118.970 120.400 0.002 0.000 2.358 38 K HA 0.459 4.760 4.320 -0.032 0.000 0.197 38 K C 1.211 177.821 176.600 0.018 0.000 1.025 38 K CA 0.200 56.498 56.287 0.019 0.000 1.104 38 K CB -0.217 32.310 32.500 0.045 0.000 0.855 38 K HN 0.298 nan 8.250 nan 0.000 0.531 39 A N 1.220 124.032 122.820 -0.014 0.000 2.445 39 A HA 0.548 4.849 4.320 -0.032 0.000 0.242 39 A C 0.867 178.445 177.584 -0.010 0.000 1.075 39 A CA 0.143 52.169 52.037 -0.019 0.000 0.777 39 A CB 0.046 18.983 19.000 -0.106 0.000 1.013 39 A HN 0.518 nan 8.150 nan 0.000 0.493 40 R N 1.450 121.961 120.500 0.020 0.000 3.301 40 R HA 0.549 4.870 4.340 -0.032 0.000 0.286 40 R C -0.370 175.955 176.300 0.041 0.000 1.386 40 R CA 0.268 56.384 56.100 0.026 0.000 1.607 40 R CB -0.710 29.608 30.300 0.029 0.000 1.305 40 R HN 1.969 nan 8.270 nan 0.000 0.637 41 V N -2.945 117.000 119.914 0.052 0.000 3.206 41 V HA 0.833 4.934 4.120 -0.032 0.000 0.305 41 V C -3.011 173.150 176.094 0.112 0.000 1.257 41 V CA -3.196 59.160 62.300 0.093 0.000 1.057 41 V CB 2.179 34.093 31.823 0.152 0.000 1.075 41 V HN 0.292 nan 8.190 nan 0.000 0.443 42 P HA 0.312 nan 4.420 nan 0.000 0.269 42 P C -1.050 176.365 177.300 0.192 0.000 1.215 42 P CA 0.282 63.461 63.100 0.131 0.000 0.780 42 P CB 0.182 31.956 31.700 0.123 0.000 0.898 43 D N 0.556 121.044 120.400 0.147 0.000 2.283 43 D HA 0.341 4.962 4.640 -0.032 0.000 0.248 43 D C -0.137 176.261 176.300 0.163 0.000 1.072 43 D CA -0.171 53.936 54.000 0.178 0.000 0.929 43 D CB 0.456 41.318 40.800 0.104 0.000 1.182 43 D HN 0.157 nan 8.370 nan 0.000 0.433 44 L N 1.450 122.790 121.223 0.196 0.000 2.344 44 L HA 0.257 4.578 4.340 -0.032 0.000 0.272 44 L C 0.614 177.551 176.870 0.113 0.000 1.035 44 L CA -0.567 54.347 54.840 0.123 0.000 0.807 44 L CB 1.376 43.509 42.059 0.124 0.000 1.237 44 L HN 0.374 nan 8.230 nan 0.000 0.442 45 D N 0.175 120.618 120.400 0.072 0.000 2.234 45 D HA -0.051 4.570 4.640 -0.032 0.000 0.205 45 D C 0.505 176.834 176.300 0.047 0.000 0.962 45 D CA 1.192 55.226 54.000 0.057 0.000 0.855 45 D CB 0.254 41.075 40.800 0.035 0.000 0.951 45 D HN 0.246 nan 8.370 nan 0.000 0.500 46 K N 0.703 121.122 120.400 0.031 0.000 2.234 46 K HA 0.300 4.601 4.320 -0.032 0.000 0.277 46 K C 0.502 177.116 176.600 0.024 0.000 1.038 46 K CA -0.331 55.919 56.287 -0.063 0.000 0.888 46 K CB 0.985 33.361 32.500 -0.207 0.000 1.091 46 K HN -0.179 nan 8.250 nan 0.000 0.467 47 R N 2.373 122.883 120.500 0.016 0.000 2.279 47 R HA 0.079 4.400 4.340 -0.032 0.000 0.195 47 R C 0.069 176.426 176.300 0.095 0.000 0.905 47 R CA 0.106 56.314 56.100 0.179 0.000 1.044 47 R CB 0.453 30.851 30.300 0.164 0.000 1.056 47 R HN 0.337 nan 8.270 nan 0.000 0.535 48 K N 0.968 121.254 120.400 -0.190 0.000 2.263 48 K HA 0.229 4.530 4.320 -0.032 0.000 0.272 48 K C -1.504 174.886 176.600 -0.349 0.000 1.033 48 K CA -0.265 55.906 56.287 -0.194 0.000 0.884 48 K CB 0.664 33.053 32.500 -0.185 0.000 1.107 48 K HN -0.158 nan 8.250 nan 0.000 0.460 49 Y N 3.036 123.322 120.300 -0.025 0.000 2.468 49 Y HA 0.440 4.973 4.550 -0.029 0.000 0.342 49 Y C -0.603 175.257 175.900 -0.067 0.000 1.021 49 Y CA -1.164 56.936 58.100 -0.001 0.000 1.079 49 Y CB 1.677 40.203 38.460 0.110 0.000 1.226 49 Y HN 0.371 nan 8.280 nan 0.000 0.460 50 L N 4.684 125.912 121.223 0.010 0.000 2.417 50 L HA 0.573 4.894 4.340 -0.032 0.000 0.259 50 L C -1.044 175.763 176.870 -0.105 0.000 1.023 50 L CA -0.707 54.060 54.840 -0.121 0.000 0.901 50 L CB 0.783 42.681 42.059 -0.269 0.000 1.227 50 L HN 0.438 nan 8.230 nan 0.000 0.454 51 V N 2.791 122.638 119.914 -0.112 0.000 2.769 51 V HA 0.805 4.906 4.120 -0.032 0.000 0.312 51 V C -2.505 173.513 176.094 -0.127 0.000 1.058 51 V CA -2.567 59.674 62.300 -0.099 0.000 0.952 51 V CB 1.388 33.128 31.823 -0.139 0.000 1.019 51 V HN 0.537 nan 8.190 nan 0.000 0.445 52 P HA 0.093 nan 4.420 nan 0.000 0.264 52 P C 1.063 178.304 177.300 -0.098 0.000 1.183 52 P CA 0.690 63.742 63.100 -0.079 0.000 0.763 52 P CB 0.781 32.455 31.700 -0.043 0.000 0.807 53 S N 1.392 117.033 115.700 -0.100 0.000 2.399 53 S HA -0.182 4.269 4.470 -0.032 0.000 0.231 53 S C 1.173 175.735 174.600 -0.063 0.000 1.022 53 S CA 1.400 59.541 58.200 -0.099 0.000 0.983 53 S CB -0.723 62.419 63.200 -0.096 0.000 0.803 53 S HN 0.361 nan 8.310 nan 0.000 0.480 54 D N 0.931 121.303 120.400 -0.047 0.000 2.355 54 D HA 0.196 4.816 4.640 -0.032 0.000 0.218 54 D C 0.433 176.721 176.300 -0.020 0.000 1.004 54 D CA -0.024 53.961 54.000 -0.026 0.000 0.880 54 D CB -0.402 40.387 40.800 -0.019 0.000 0.911 54 D HN 0.369 nan 8.370 nan 0.000 0.528 55 L N 1.977 123.181 121.223 -0.031 0.000 2.540 55 L HA 0.031 4.352 4.340 -0.032 0.000 0.276 55 L C 0.818 177.687 176.870 -0.002 0.000 1.212 55 L CA 0.226 55.059 54.840 -0.011 0.000 0.893 55 L CB 0.470 42.516 42.059 -0.022 0.000 1.138 55 L HN -0.036 nan 8.230 nan 0.000 0.491 56 T N 1.357 115.935 114.554 0.040 0.000 2.882 56 T HA 0.239 4.569 4.350 -0.032 0.000 0.287 56 T C 1.422 176.194 174.700 0.120 0.000 1.014 56 T CA -0.429 61.712 62.100 0.067 0.000 1.049 56 T CB 1.080 69.996 68.868 0.080 0.000 1.001 56 T HN 0.384 nan 8.240 nan 0.000 0.525 57 V N 2.855 122.851 119.914 0.137 0.000 2.324 57 V HA -0.125 3.976 4.120 -0.032 0.000 0.250 57 V C 2.888 179.190 176.094 0.347 0.000 1.060 57 V CA 2.495 64.930 62.300 0.224 0.000 1.042 57 V CB -1.576 30.385 31.823 0.230 0.000 0.650 57 V HN 1.133 nan 8.190 nan 0.000 0.450 58 G N -1.220 107.775 108.800 0.325 0.000 2.440 58 G HA2 -0.283 3.658 3.960 -0.032 0.000 0.218 58 G HA3 -0.283 3.658 3.960 -0.032 0.000 0.218 58 G C 1.483 176.576 174.900 0.321 0.000 1.154 58 G CA 0.846 46.160 45.100 0.357 0.000 0.767 58 G HN 0.566 nan 8.290 nan 0.000 0.552 59 Q N -1.049 118.895 119.800 0.241 0.000 2.119 59 Q HA -0.030 4.291 4.340 -0.032 0.000 0.201 59 Q C 2.216 178.446 176.000 0.383 0.000 0.972 59 Q CA 0.888 56.832 55.803 0.235 0.000 0.847 59 Q CB -0.213 28.602 28.738 0.128 0.000 0.903 59 Q HN 0.477 nan 8.270 nan 0.000 0.433 60 F N -0.078 119.977 119.950 0.175 0.000 2.146 60 F HA -0.173 4.334 4.527 -0.035 0.000 0.298 60 F C 1.627 177.582 175.800 0.259 0.000 1.096 60 F CA 1.083 59.164 58.000 0.134 0.000 1.275 60 F CB -0.423 38.578 39.000 0.002 0.000 1.008 60 F HN 0.049 nan 8.300 nan 0.000 0.480 61 Y N -1.286 119.229 120.300 0.358 0.000 2.114 61 Y HA -0.360 4.168 4.550 -0.036 0.000 0.282 61 Y C 2.498 178.374 175.900 -0.041 0.000 1.165 61 Y CA 1.883 59.969 58.100 -0.024 0.000 1.148 61 Y CB -0.877 37.490 38.460 -0.156 0.000 0.972 61 Y HN 0.170 nan 8.280 nan 0.000 0.504 62 F N 0.375 120.389 119.950 0.106 0.000 2.091 62 F HA -0.291 4.216 4.527 -0.034 0.000 0.299 62 F C 1.868 177.642 175.800 -0.044 0.000 1.103 62 F CA 1.638 59.647 58.000 0.015 0.000 1.228 62 F CB -0.587 38.435 39.000 0.037 0.000 0.984 62 F HN -0.075 nan 8.300 nan 0.000 0.477 63 L N -0.259 120.941 121.223 -0.040 0.000 2.027 63 L HA -0.229 4.091 4.340 -0.032 0.000 0.206 63 L C 2.491 179.163 176.870 -0.330 0.000 1.074 63 L CA 0.723 55.440 54.840 -0.205 0.000 0.745 63 L CB -0.705 41.334 42.059 -0.034 0.000 0.898 63 L HN 0.178 nan 8.230 nan 0.000 0.433 64 I N -0.007 120.339 120.570 -0.374 0.000 2.202 64 I HA -0.227 3.924 4.170 -0.032 0.000 0.242 64 I C 2.694 178.579 176.117 -0.388 0.000 1.091 64 I CA 1.459 62.487 61.300 -0.454 0.000 1.368 64 I CB -1.120 36.582 38.000 -0.496 0.000 1.058 64 I HN 0.260 nan 8.210 nan 0.000 0.410 65 R N 0.742 121.061 120.500 -0.303 0.000 2.091 65 R HA -0.226 4.095 4.340 -0.032 0.000 0.238 65 R C 2.258 178.377 176.300 -0.301 0.000 1.136 65 R CA 1.546 57.483 56.100 -0.272 0.000 0.959 65 R CB -0.376 29.795 30.300 -0.214 0.000 0.856 65 R HN 0.142 nan 8.270 nan 0.000 0.437 66 K N 1.270 121.447 120.400 -0.372 0.000 2.057 66 K HA -0.124 4.177 4.320 -0.032 0.000 0.207 66 K C 1.878 178.246 176.600 -0.387 0.000 1.049 66 K CA 1.575 57.642 56.287 -0.368 0.000 0.931 66 K CB -0.030 32.187 32.500 -0.472 0.000 0.714 66 K HN 0.046 nan 8.250 nan 0.000 0.440 67 R N 0.215 120.483 120.500 -0.387 0.000 2.189 67 R HA 0.039 4.360 4.340 -0.032 0.000 0.223 67 R C 1.794 177.763 176.300 -0.552 0.000 1.092 67 R CA 1.406 57.261 56.100 -0.408 0.000 0.989 67 R CB -0.371 29.765 30.300 -0.272 0.000 0.876 67 R HN 0.465 nan 8.270 nan 0.000 0.457 68 I N -2.965 117.331 120.570 -0.457 0.000 3.904 68 I HA 0.205 4.356 4.170 -0.032 0.000 0.333 68 I C -0.771 175.216 176.117 -0.216 0.000 1.361 68 I CA -0.328 60.779 61.300 -0.321 0.000 1.116 68 I CB -0.370 37.521 38.000 -0.181 0.000 1.028 68 I HN 0.144 nan 8.210 nan 0.000 0.398 69 H N 0.193 119.206 119.070 -0.095 0.000 2.791 69 H HA -0.101 4.436 4.556 -0.032 0.000 0.302 69 H C -0.159 175.123 175.328 -0.076 0.000 1.198 69 H CA 0.336 56.336 56.048 -0.079 0.000 1.145 69 H CB -2.081 27.649 29.762 -0.053 0.000 1.385 69 H HN 0.446 nan 8.280 nan 0.000 0.409 70 L N 0.630 121.825 121.223 -0.046 0.000 2.399 70 L HA 0.339 4.660 4.340 -0.032 0.000 0.266 70 L C 1.165 177.997 176.870 -0.064 0.000 1.114 70 L CA -0.595 54.211 54.840 -0.057 0.000 0.804 70 L CB 0.667 42.666 42.059 -0.101 0.000 1.146 70 L HN 0.201 nan 8.230 nan 0.000 0.451 71 R N 2.263 122.732 120.500 -0.052 0.000 2.531 71 R HA 0.186 4.507 4.340 -0.032 0.000 0.273 71 R C -1.587 174.671 176.300 -0.069 0.000 1.070 71 R CA -1.841 54.229 56.100 -0.050 0.000 1.112 71 R CB 0.442 30.722 30.300 -0.034 0.000 1.049 71 R HN 0.318 nan 8.270 nan 0.000 0.508 72 P HA -0.219 nan 4.420 nan 0.000 0.217 72 P C 0.869 178.121 177.300 -0.080 0.000 1.148 72 P CA 1.422 64.488 63.100 -0.057 0.000 0.834 72 P CB 0.211 31.901 31.700 -0.017 0.000 0.783 73 E N -1.012 119.149 120.200 -0.065 0.000 2.489 73 E HA -0.033 4.298 4.350 -0.032 0.000 0.193 73 E C -0.228 176.324 176.600 -0.080 0.000 1.057 73 E CA 0.416 56.776 56.400 -0.067 0.000 0.866 73 E CB -0.554 29.121 29.700 -0.041 0.000 0.916 73 E HN 0.210 nan 8.360 nan 0.000 0.500 74 D N 1.923 122.267 120.400 -0.092 0.000 2.302 74 D HA 0.304 4.925 4.640 -0.032 0.000 0.248 74 D C -0.275 175.925 176.300 -0.168 0.000 1.094 74 D CA -0.043 53.899 54.000 -0.097 0.000 0.897 74 D CB 1.510 42.263 40.800 -0.079 0.000 1.200 74 D HN 0.220 nan 8.370 nan 0.000 0.429 75 A N 2.042 124.766 122.820 -0.160 0.000 2.477 75 A HA 0.392 4.692 4.320 -0.032 0.000 0.246 75 A C -0.396 176.932 177.584 -0.426 0.000 1.078 75 A CA 0.047 51.898 52.037 -0.310 0.000 0.770 75 A CB 0.136 19.077 19.000 -0.099 0.000 1.011 75 A HN 0.442 nan 8.150 nan 0.000 0.494 76 L N 2.178 122.914 121.223 -0.812 0.000 2.513 76 L HA 0.777 5.098 4.340 -0.032 0.000 0.261 76 L C -1.727 174.532 176.870 -1.017 0.000 0.945 76 L CA -0.147 54.296 54.840 -0.661 0.000 0.848 76 L CB 1.632 43.455 42.059 -0.394 0.000 1.334 76 L HN 0.610 nan 8.230 nan 0.000 0.407 77 F N 3.791 123.706 119.950 -0.058 0.000 2.565 77 F HA 0.627 5.157 4.527 0.004 0.000 0.313 77 F C -0.697 175.133 175.800 0.051 0.000 1.091 77 F CA -0.553 57.487 58.000 0.068 0.000 0.915 77 F CB 1.721 40.806 39.000 0.141 0.000 1.208 77 F HN 0.110 nan 8.300 nan 0.000 0.453 78 F N 2.641 122.874 119.950 0.471 0.000 2.404 78 F HA 0.500 5.007 4.527 -0.033 0.000 0.339 78 F C -0.544 175.498 175.800 0.404 0.000 1.105 78 F CA -1.451 56.680 58.000 0.219 0.000 1.087 78 F CB 0.718 39.765 39.000 0.078 0.000 1.143 78 F HN 0.099 nan 8.300 nan 0.000 0.491 79 F N 2.594 122.802 119.950 0.430 0.000 2.411 79 F HA 0.563 5.077 4.527 -0.021 0.000 0.352 79 F C -0.216 175.748 175.800 0.272 0.000 1.123 79 F CA -1.660 56.513 58.000 0.288 0.000 1.044 79 F CB 1.219 40.346 39.000 0.212 0.000 1.135 79 F HN -0.031 nan 8.300 nan 0.000 0.461 80 V N 4.040 124.194 119.914 0.399 0.000 2.419 80 V HA 0.291 4.392 4.120 -0.032 0.000 0.287 80 V C -0.144 176.067 176.094 0.195 0.000 1.017 80 V CA -1.256 61.208 62.300 0.273 0.000 0.844 80 V CB 1.242 33.186 31.823 0.202 0.000 1.011 80 V HN 0.749 nan 8.190 nan 0.000 0.429 81 N N 3.975 122.782 118.700 0.179 0.000 2.705 81 N HA -0.288 4.433 4.740 -0.032 0.000 0.255 81 N C 0.934 176.491 175.510 0.077 0.000 1.008 81 N CA 1.729 54.842 53.050 0.106 0.000 0.742 81 N CB -1.023 37.503 38.487 0.064 0.000 0.906 81 N HN 1.508 nan 8.380 nan 0.000 0.541 82 N N -3.175 115.571 118.700 0.077 0.000 2.776 82 N HA -0.233 4.488 4.740 -0.032 0.000 0.250 82 N C 0.272 175.787 175.510 0.007 0.000 1.112 82 N CA 2.427 55.482 53.050 0.008 0.000 0.733 82 N CB -2.104 36.379 38.487 -0.007 0.000 1.097 82 N HN 1.179 nan 8.380 nan 0.000 0.558 83 T N -3.155 111.441 114.554 0.069 0.000 2.883 83 T HA 0.745 5.076 4.350 -0.032 0.000 0.301 83 T C -0.647 174.166 174.700 0.188 0.000 1.158 83 T CA -0.494 61.661 62.100 0.092 0.000 1.007 83 T CB 1.763 70.690 68.868 0.097 0.000 1.186 83 T HN 0.689 nan 8.240 nan 0.000 0.499 84 I N 3.301 123.993 120.570 0.203 0.000 2.307 84 I HA 0.357 4.508 4.170 -0.032 0.000 0.289 84 I C -1.941 174.345 176.117 0.281 0.000 1.021 84 I CA -2.253 59.242 61.300 0.325 0.000 1.224 84 I CB 1.550 39.749 38.000 0.332 0.000 1.376 84 I HN 0.531 nan 8.210 nan 0.000 0.470 85 P HA 0.269 nan 4.420 nan 0.000 0.274 85 P C -2.583 174.878 177.300 0.268 0.000 1.231 85 P CA -1.237 62.011 63.100 0.246 0.000 0.790 85 P CB -0.061 31.778 31.700 0.232 0.000 0.951 86 P HA 0.043 nan 4.420 nan 0.000 0.274 86 P C 1.117 178.551 177.300 0.224 0.000 1.231 86 P CA -0.093 63.125 63.100 0.197 0.000 0.790 86 P CB 0.257 32.039 31.700 0.137 0.000 0.951 87 T N -1.948 112.747 114.554 0.235 0.000 2.849 87 T HA -0.168 4.163 4.350 -0.032 0.000 0.270 87 T C 1.630 176.434 174.700 0.173 0.000 1.066 87 T CA 1.660 63.911 62.100 0.252 0.000 1.130 87 T CB -1.137 67.854 68.868 0.205 0.000 0.864 87 T HN 0.492 nan 8.240 nan 0.000 0.481 88 S N 1.459 117.235 115.700 0.127 0.000 2.522 88 S HA 0.455 4.906 4.470 -0.032 0.000 0.227 88 S C 1.137 175.787 174.600 0.083 0.000 0.986 88 S CA -0.079 58.175 58.200 0.091 0.000 0.929 88 S CB -0.607 62.635 63.200 0.071 0.000 0.769 88 S HN 0.844 nan 8.310 nan 0.000 0.529 89 A N 2.569 125.448 122.820 0.097 0.000 2.445 89 A HA 0.504 4.805 4.320 -0.032 0.000 0.242 89 A C 0.790 178.411 177.584 0.062 0.000 1.075 89 A CA 0.044 52.128 52.037 0.078 0.000 0.777 89 A CB -0.097 18.957 19.000 0.090 0.000 1.013 89 A HN 0.593 nan 8.150 nan 0.000 0.493 90 T N 0.382 114.960 114.554 0.039 0.000 2.913 90 T HA 0.383 4.713 4.350 -0.032 0.000 0.287 90 T C 1.244 175.940 174.700 -0.008 0.000 1.008 90 T CA -0.688 61.420 62.100 0.014 0.000 1.067 90 T CB 0.634 69.505 68.868 0.005 0.000 0.996 90 T HN 0.435 nan 8.240 nan 0.000 0.513 91 M N 1.882 121.445 119.600 -0.061 0.000 2.213 91 M HA 0.039 4.500 4.480 -0.032 0.000 0.263 91 M C 2.578 178.853 176.300 -0.041 0.000 1.062 91 M CA 1.774 57.004 55.300 -0.118 0.000 1.105 91 M CB -1.998 30.447 32.600 -0.259 0.000 1.385 91 M HN 0.973 nan 8.290 nan 0.000 0.417 92 G N -0.163 108.617 108.800 -0.034 0.000 2.440 92 G HA2 -0.245 3.696 3.960 -0.032 0.000 0.218 92 G HA3 -0.245 3.696 3.960 -0.032 0.000 0.218 92 G C 1.547 176.496 174.900 0.081 0.000 1.154 92 G CA 0.609 45.712 45.100 0.005 0.000 0.767 92 G HN 0.505 nan 8.290 nan 0.000 0.552 93 Q N -0.756 119.078 119.800 0.057 0.000 2.046 93 Q HA 0.022 4.342 4.340 -0.032 0.000 0.200 93 Q C 2.500 178.550 176.000 0.083 0.000 0.975 93 Q CA 0.929 56.773 55.803 0.069 0.000 0.836 93 Q CB -0.258 28.510 28.738 0.050 0.000 0.896 93 Q HN 0.388 nan 8.270 nan 0.000 0.428 94 L N -0.269 120.995 121.223 0.069 0.000 2.083 94 L HA -0.197 4.124 4.340 -0.032 0.000 0.209 94 L C 2.098 179.018 176.870 0.084 0.000 1.083 94 L CA 1.672 56.549 54.840 0.062 0.000 0.752 94 L CB -0.535 41.541 42.059 0.028 0.000 0.899 94 L HN 0.230 nan 8.230 nan 0.000 0.433 95 Y N 0.307 120.610 120.300 0.006 0.000 2.163 95 Y HA -0.281 4.251 4.550 -0.031 0.000 0.288 95 Y C 2.640 178.637 175.900 0.162 0.000 1.136 95 Y CA 2.163 60.292 58.100 0.048 0.000 1.147 95 Y CB -0.155 38.290 38.460 -0.025 0.000 0.987 95 Y HN 0.397 nan 8.280 nan 0.000 0.509 96 E N -0.154 120.209 120.200 0.272 0.000 2.058 96 E HA -0.255 4.075 4.350 -0.032 0.000 0.194 96 E C 1.455 178.123 176.600 0.113 0.000 0.997 96 E CA 1.893 58.436 56.400 0.238 0.000 0.801 96 E CB -0.142 29.662 29.700 0.174 0.000 0.746 96 E HN 0.513 nan 8.360 nan 0.000 0.450 97 D N -0.555 119.876 120.400 0.052 0.000 2.277 97 D HA -0.027 4.594 4.640 -0.032 0.000 0.208 97 D C 0.966 177.229 176.300 -0.061 0.000 0.962 97 D CA 0.625 54.625 54.000 0.000 0.000 0.865 97 D CB 0.090 40.903 40.800 0.022 0.000 0.939 97 D HN 0.191 nan 8.370 nan 0.000 0.510 98 N N -0.346 118.303 118.700 -0.085 0.000 2.145 98 N HA -0.015 4.706 4.740 -0.032 0.000 0.219 98 N C -0.049 175.368 175.510 -0.155 0.000 1.266 98 N CA -0.115 52.877 53.050 -0.095 0.000 0.902 98 N CB 0.733 39.213 38.487 -0.012 0.000 1.078 98 N HN 0.394 nan 8.380 nan 0.000 0.513 99 H N 0.780 119.656 119.070 -0.322 0.000 2.948 99 H HA 0.204 4.741 4.556 -0.031 0.000 0.351 99 H C 0.174 175.417 175.328 -0.142 0.000 1.079 99 H CA 0.145 55.950 56.048 -0.406 0.000 1.407 99 H CB 0.636 29.777 29.762 -1.036 0.000 1.373 99 H HN -0.056 nan 8.280 nan 0.000 0.605 100 E N 1.737 121.995 120.200 0.097 0.000 2.351 100 E HA -0.005 4.326 4.350 -0.032 0.000 0.255 100 E C 0.792 177.470 176.600 0.129 0.000 1.188 100 E CA -0.708 55.754 56.400 0.104 0.000 0.940 100 E CB 0.567 30.404 29.700 0.227 0.000 1.094 100 E HN 0.747 nan 8.360 nan 0.000 0.474 101 E N 1.120 121.379 120.200 0.098 0.000 2.478 101 E HA -0.131 4.200 4.350 -0.032 0.000 0.198 101 E C 0.771 177.328 176.600 -0.071 0.000 1.046 101 E CA 0.586 57.004 56.400 0.031 0.000 0.870 101 E CB -0.097 29.671 29.700 0.114 0.000 0.818 101 E HN 0.433 nan 8.360 nan 0.000 0.527 102 D N -1.329 119.133 120.400 0.103 0.000 2.340 102 D HA -0.152 4.469 4.640 -0.032 0.000 0.220 102 D C -0.085 176.265 176.300 0.083 0.000 1.039 102 D CA -0.301 53.670 54.000 -0.048 0.000 0.866 102 D CB -0.357 40.525 40.800 0.137 0.000 0.913 102 D HN 0.018 nan 8.370 nan 0.000 0.523 103 Y N -2.358 118.063 120.300 0.202 0.000 4.841 103 Y HA -0.224 4.307 4.550 -0.032 0.000 0.242 103 Y C -0.296 175.574 175.900 -0.050 0.000 1.002 103 Y CA -0.178 57.948 58.100 0.044 0.000 2.011 103 Y CB -2.824 35.581 38.460 -0.092 0.000 1.554 103 Y HN 0.028 nan 8.280 nan 0.000 0.618 104 F N 0.146 120.228 119.950 0.219 0.000 2.397 104 F HA 0.586 5.093 4.527 -0.033 0.000 0.331 104 F C 0.330 176.118 175.800 -0.020 0.000 1.090 104 F CA -1.241 56.778 58.000 0.032 0.000 1.065 104 F CB 1.122 39.923 39.000 -0.331 0.000 1.184 104 F HN -0.152 nan 8.300 nan 0.000 0.499 105 L N 3.274 124.574 121.223 0.128 0.000 2.307 105 L HA 0.443 4.764 4.340 -0.032 0.000 0.282 105 L C -1.642 175.116 176.870 -0.187 0.000 1.051 105 L CA -0.586 54.272 54.840 0.030 0.000 0.804 105 L CB 0.445 42.562 42.059 0.096 0.000 1.197 105 L HN 0.421 nan 8.230 nan 0.000 0.431 106 Y N 4.040 124.276 120.300 -0.108 0.000 2.335 106 Y HA 0.644 5.174 4.550 -0.033 0.000 0.338 106 Y C -0.425 175.437 175.900 -0.064 0.000 0.977 106 Y CA -0.684 57.221 58.100 -0.325 0.000 1.114 106 Y CB 2.016 40.011 38.460 -0.775 0.000 1.182 106 Y HN 0.297 nan 8.280 nan 0.000 0.463 107 V N 3.529 123.568 119.914 0.208 0.000 2.483 107 V HA 0.746 4.847 4.120 -0.032 0.000 0.297 107 V C -0.349 176.038 176.094 0.489 0.000 1.027 107 V CA -0.908 61.547 62.300 0.258 0.000 0.855 107 V CB 1.446 33.243 31.823 -0.043 0.000 0.995 107 V HN 0.859 nan 8.190 nan 0.000 0.424 108 A N 4.979 128.085 122.820 0.477 0.000 2.312 108 A HA 0.907 5.208 4.320 -0.032 0.000 0.326 108 A C -0.922 176.765 177.584 0.173 0.000 1.172 108 A CA -0.457 51.714 52.037 0.223 0.000 0.821 108 A CB 0.838 19.885 19.000 0.079 0.000 1.166 108 A HN 1.056 nan 8.150 nan 0.000 0.493 109 Y N 0.028 120.348 120.300 0.033 0.000 2.468 109 Y HA 0.826 5.356 4.550 -0.034 0.000 0.342 109 Y C -0.032 175.763 175.900 -0.175 0.000 1.021 109 Y CA -0.952 57.157 58.100 0.015 0.000 1.079 109 Y CB 1.640 40.190 38.460 0.149 0.000 1.226 109 Y HN 0.629 nan 8.280 nan 0.000 0.460 110 S N 1.538 117.176 115.700 -0.103 0.000 2.550 110 S HA 0.366 4.817 4.470 -0.032 0.000 0.270 110 S C -1.469 173.195 174.600 0.108 0.000 1.145 110 S CA -0.867 57.268 58.200 -0.109 0.000 0.852 110 S CB 0.990 63.980 63.200 -0.351 0.000 1.119 110 S HN 0.956 nan 8.310 nan 0.000 0.465 111 D N 0.000 120.476 120.400 0.127 0.000 6.856 111 D HA 0.000 4.621 4.640 -0.032 0.000 0.175 111 D CA 0.000 54.104 54.000 0.174 0.000 0.868 111 D CB 0.000 40.858 40.800 0.097 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683