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 1sru_1_D DATA FIRST_RESID 4001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW XXXXXXXXXE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSXXDRYTTE DATA SEQUENCE VVVNVGGTMQ ML 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 4001 A HA 0.000 nan 4.320 nan 0.000 0.244 4001 A C 0.000 177.584 177.584 -0.001 0.000 1.274 4001 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4001 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 4002 S N 0.783 116.482 115.700 -0.001 0.000 2.624 4002 S HA 0.994 5.464 4.470 0.000 0.000 0.263 4002 S C 1.016 175.616 174.600 0.001 0.000 1.287 4002 S CA 1.492 59.692 58.200 -0.000 0.000 0.990 4002 S CB 0.287 63.487 63.200 -0.000 0.000 0.950 4002 S HN 2.645 nan 8.310 nan 0.000 0.561 4003 R N -1.327 119.174 120.500 0.001 0.000 3.752 4003 R HA 0.131 4.471 4.340 0.000 0.000 0.536 4003 R C 1.243 177.545 176.300 0.003 0.000 0.241 4003 R CA 1.385 57.487 56.100 0.002 0.000 1.666 4003 R CB -2.000 28.302 30.300 0.003 0.000 1.026 4003 R HN 2.696 nan 8.270 nan 0.000 0.556 4004 G N -0.875 107.927 108.800 0.003 0.000 2.492 4004 G HA2 0.435 4.395 3.960 0.000 0.000 0.353 4004 G HA3 0.435 4.395 3.960 0.000 0.000 0.353 4004 G C 0.498 175.400 174.900 0.004 0.000 1.297 4004 G CA 0.442 45.545 45.100 0.004 0.000 1.192 4004 G HN 1.804 nan 8.290 nan 0.000 0.677 4005 V N 0.706 120.623 119.914 0.005 0.000 2.547 4005 V HA 0.437 4.557 4.120 0.000 0.000 0.299 4005 V C -0.147 175.951 176.094 0.006 0.000 1.040 4005 V CA -0.695 61.608 62.300 0.006 0.000 0.913 4005 V CB 1.732 33.559 31.823 0.006 0.000 0.992 4005 V HN 0.807 nan 8.190 nan 0.000 0.449 4006 N N 3.607 122.311 118.700 0.007 0.000 2.549 4006 N HA 0.449 5.189 4.740 0.000 0.000 0.281 4006 N C -1.164 174.349 175.510 0.006 0.000 1.084 4006 N CA -0.599 52.455 53.050 0.007 0.000 0.862 4006 N CB 1.251 39.743 38.487 0.009 0.000 1.333 4006 N HN 0.794 nan 8.380 nan 0.000 0.523 4007 K N 2.785 123.187 120.400 0.003 0.000 2.557 4007 K HA 0.559 4.879 4.320 0.000 0.000 0.257 4007 K C -2.182 174.411 176.600 -0.011 0.000 0.933 4007 K CA -0.759 55.528 56.287 -0.002 0.000 0.820 4007 K CB 1.957 34.460 32.500 0.005 0.000 1.330 4007 K HN 0.204 nan 8.250 nan 0.000 0.432 4008 V N 5.446 125.342 119.914 -0.030 0.000 2.876 4008 V HA 0.659 4.779 4.120 0.000 0.000 0.312 4008 V C -1.413 174.624 176.094 -0.095 0.000 1.085 4008 V CA -0.776 61.491 62.300 -0.055 0.000 0.945 4008 V CB 1.759 33.545 31.823 -0.062 0.000 1.017 4008 V HN 0.781 nan 8.190 nan 0.000 0.428 4009 I N 6.480 126.984 120.570 -0.110 0.000 2.466 4009 I HA 0.526 4.696 4.170 0.000 0.000 0.289 4009 I C -0.963 175.029 176.117 -0.209 0.000 1.026 4009 I CA -0.419 60.784 61.300 -0.161 0.000 1.078 4009 I CB 1.881 39.875 38.000 -0.010 0.000 1.249 4009 I HN 0.414 nan 8.210 nan 0.000 0.429 4010 L N 6.474 127.497 121.223 -0.333 0.000 2.370 4010 L HA 0.746 5.086 4.340 0.000 0.000 0.266 4010 L C -1.046 175.687 176.870 -0.227 0.000 1.002 4010 L CA -1.061 53.608 54.840 -0.285 0.000 0.818 4010 L CB 2.521 44.363 42.059 -0.362 0.000 1.325 4010 L HN 0.188 nan 8.230 nan 0.000 0.418 4011 V N 1.111 120.958 119.914 -0.111 0.000 2.524 4011 V HA 0.897 5.017 4.120 0.000 0.000 0.297 4011 V C 0.044 176.112 176.094 -0.043 0.000 1.035 4011 V CA -0.179 62.112 62.300 -0.016 0.000 0.867 4011 V CB 1.402 33.263 31.823 0.065 0.000 1.004 4011 V HN 0.993 nan 8.190 nan 0.000 0.426 4012 G N 4.297 113.075 108.800 -0.038 0.000 2.561 4012 G HA2 0.548 4.508 3.960 0.000 0.000 0.310 4012 G HA3 0.548 4.508 3.960 0.000 0.000 0.310 4012 G C -1.800 173.084 174.900 -0.025 0.000 1.292 4012 G CA -0.843 44.230 45.100 -0.044 0.000 0.811 4012 G HN 0.663 nan 8.290 nan 0.000 0.482 4013 N N -0.831 117.850 118.700 -0.033 0.000 2.272 4013 N HA 0.623 5.363 4.740 0.000 0.000 0.305 4013 N C -1.110 174.417 175.510 0.028 0.000 1.103 4013 N CA -0.774 52.276 53.050 -0.001 0.000 0.791 4013 N CB 2.188 40.677 38.487 0.003 0.000 1.356 4013 N HN 0.310 nan 8.380 nan 0.000 0.486 4014 L N 0.784 122.042 121.223 0.058 0.000 2.416 4014 L HA 0.341 4.681 4.340 0.000 0.000 0.272 4014 L C 1.559 178.530 176.870 0.169 0.000 1.161 4014 L CA 0.304 55.209 54.840 0.108 0.000 0.845 4014 L CB 0.262 42.364 42.059 0.072 0.000 1.119 4014 L HN 0.971 nan 8.230 nan 0.000 0.464 4015 G N 2.455 111.445 108.800 0.317 0.000 3.383 4015 G HA2 0.269 4.229 3.960 0.000 0.000 0.251 4015 G HA3 0.269 4.229 3.960 0.000 0.000 0.251 4015 G C 0.157 175.151 174.900 0.157 0.000 1.203 4015 G CA 0.119 45.448 45.100 0.382 0.000 0.852 4015 G HN 0.642 nan 8.290 nan 0.000 0.531 4016 Q N 0.442 120.305 119.800 0.105 0.000 2.844 4016 Q HA 0.022 4.362 4.340 0.000 0.000 0.230 4016 Q C -1.869 174.149 176.000 0.030 0.000 1.005 4016 Q CA -0.835 54.994 55.803 0.043 0.000 1.020 4016 Q CB 0.786 29.527 28.738 0.005 0.000 1.920 4016 Q HN 0.134 nan 8.270 nan 0.000 0.488 4017 D N 4.395 124.806 120.400 0.017 0.000 2.474 4017 D HA 0.061 4.701 4.640 0.000 0.000 0.232 4017 D C -2.215 174.085 176.300 0.000 0.000 1.177 4017 D CA -0.226 53.780 54.000 0.010 0.000 0.876 4017 D CB 0.118 40.921 40.800 0.006 0.000 1.208 4017 D HN 0.341 nan 8.370 nan 0.000 0.464 4018 P HA 0.167 nan 4.420 nan 0.000 0.264 4018 P C -0.289 176.992 177.300 -0.032 0.000 1.229 4018 P CA 0.342 63.429 63.100 -0.023 0.000 0.780 4018 P CB -0.199 31.484 31.700 -0.028 0.000 0.808 4019 E N 4.067 124.240 120.200 -0.044 0.000 1.791 4019 E HA 0.232 4.582 4.350 0.000 0.000 0.263 4019 E C -0.023 176.535 176.600 -0.070 0.000 1.213 4019 E CA -0.427 55.945 56.400 -0.047 0.000 0.991 4019 E CB -0.478 29.192 29.700 -0.051 0.000 1.068 4019 E HN 0.290 nan 8.360 nan 0.000 0.417 4020 V N 1.526 121.407 119.914 -0.056 0.000 2.498 4020 V HA 0.809 4.929 4.120 0.000 0.000 0.279 4020 V C 0.910 176.966 176.094 -0.063 0.000 1.048 4020 V CA 0.306 62.544 62.300 -0.103 0.000 0.967 4020 V CB 0.653 32.424 31.823 -0.085 0.000 0.988 4020 V HN 1.007 nan 8.190 nan 0.000 0.473 4021 R N 3.193 123.594 120.500 -0.164 0.000 2.885 4021 R HA 0.868 5.208 4.340 0.000 0.000 0.260 4021 R C -1.819 174.351 176.300 -0.217 0.000 1.107 4021 R CA -0.668 55.425 56.100 -0.013 0.000 0.978 4021 R CB 1.208 31.497 30.300 -0.019 0.000 1.227 4021 R HN 0.591 nan 8.270 nan 0.000 0.473 4022 Y N 0.949 121.244 120.300 -0.008 0.000 2.331 4022 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 4022 Y C 0.743 176.650 175.900 0.012 0.000 1.020 4022 Y CA -1.095 57.008 58.100 0.006 0.000 1.136 4022 Y CB 1.897 40.360 38.460 0.006 0.000 1.157 4022 Y HN 0.941 nan 8.280 nan 0.000 0.444 4023 M N 2.795 122.452 119.600 0.096 0.000 2.036 4023 M HA 0.538 5.018 4.480 0.000 0.000 0.276 4023 M C -1.974 174.383 176.300 0.094 0.000 1.262 4023 M CA -1.302 54.047 55.300 0.082 0.000 1.097 4023 M CB 0.117 32.760 32.600 0.071 0.000 1.386 4023 M HN 0.251 nan 8.290 nan 0.000 0.482 4024 P HA -0.129 nan 4.420 nan 0.000 0.215 4024 P C -0.056 177.280 177.300 0.060 0.000 1.113 4024 P CA 1.784 64.918 63.100 0.056 0.000 0.888 4024 P CB -0.705 31.019 31.700 0.040 0.000 0.553 4025 N N -0.162 118.565 118.700 0.045 0.000 2.399 4025 N HA 0.390 5.130 4.740 0.000 0.000 0.284 4025 N C 0.684 176.225 175.510 0.052 0.000 1.283 4025 N CA 0.398 53.473 53.050 0.041 0.000 0.972 4025 N CB -1.477 37.027 38.487 0.028 0.000 1.328 4025 N HN 0.769 nan 8.380 nan 0.000 0.486 4026 G N 0.652 109.494 108.800 0.070 0.000 3.043 4026 G HA2 0.277 4.237 3.960 0.000 0.000 0.239 4026 G HA3 0.277 4.237 3.960 0.000 0.000 0.239 4026 G C 0.340 175.311 174.900 0.118 0.000 1.042 4026 G CA -0.237 44.913 45.100 0.083 0.000 1.189 4026 G HN 1.417 nan 8.290 nan 0.000 0.578 4027 G N -0.025 108.891 108.800 0.193 0.000 2.346 4027 G HA2 0.729 4.689 3.960 0.000 0.000 0.275 4027 G HA3 0.729 4.689 3.960 0.000 0.000 0.275 4027 G C 0.485 175.456 174.900 0.118 0.000 1.190 4027 G CA 0.538 45.824 45.100 0.309 0.000 1.015 4027 G HN 2.135 nan 8.290 nan 0.000 0.441 4028 A N 2.115 124.870 122.820 -0.108 0.000 2.330 4028 A HA 0.483 4.803 4.320 0.000 0.000 0.303 4028 A C -0.968 176.522 177.584 -0.157 0.000 1.150 4028 A CA -0.405 51.500 52.037 -0.219 0.000 0.921 4028 A CB 0.564 19.543 19.000 -0.034 0.000 1.462 4028 A HN 1.303 nan 8.150 nan 0.000 0.388 4029 V N 1.328 121.056 119.914 -0.311 0.000 2.610 4029 V HA 0.669 4.789 4.120 0.000 0.000 0.288 4029 V C 0.210 176.106 176.094 -0.329 0.000 1.055 4029 V CA -0.045 62.071 62.300 -0.306 0.000 0.902 4029 V CB 1.431 33.136 31.823 -0.197 0.000 1.030 4029 V HN 1.666 nan 8.190 nan 0.000 0.448 4030 A N 3.846 126.461 122.820 -0.342 0.000 2.312 4030 A HA 0.883 5.203 4.320 0.000 0.000 0.326 4030 A C -0.374 177.063 177.584 -0.244 0.000 1.172 4030 A CA -0.536 51.351 52.037 -0.251 0.000 0.821 4030 A CB 0.872 19.754 19.000 -0.197 0.000 1.166 4030 A HN 0.783 nan 8.150 nan 0.000 0.493 4031 N N 0.701 119.300 118.700 -0.168 0.000 2.407 4031 N HA 0.593 5.333 4.740 0.000 0.000 0.277 4031 N C -0.719 174.743 175.510 -0.081 0.000 0.995 4031 N CA -0.338 52.631 53.050 -0.136 0.000 0.903 4031 N CB 1.465 39.880 38.487 -0.120 0.000 1.218 4031 N HN 0.690 nan 8.380 nan 0.000 0.487 4032 I N -1.543 118.992 120.570 -0.058 0.000 2.740 4032 I HA 0.685 4.855 4.170 0.000 0.000 0.303 4032 I C -0.786 175.355 176.117 0.040 0.000 1.044 4032 I CA -0.698 60.597 61.300 -0.008 0.000 1.064 4032 I CB 2.394 40.388 38.000 -0.009 0.000 1.249 4032 I HN 0.171 nan 8.210 nan 0.000 0.433 4033 T N 5.976 120.589 114.554 0.098 0.000 2.893 4033 T HA 0.479 4.829 4.350 0.000 0.000 0.324 4033 T C -0.509 174.361 174.700 0.282 0.000 1.082 4033 T CA -0.261 61.961 62.100 0.202 0.000 0.983 4033 T CB 0.790 69.773 68.868 0.192 0.000 1.005 4033 T HN 0.358 nan 8.240 nan 0.000 0.475 4034 L N 3.465 124.830 121.223 0.236 0.000 2.312 4034 L HA 0.769 5.109 4.340 0.000 0.000 0.281 4034 L C 0.031 176.938 176.870 0.063 0.000 1.070 4034 L CA -0.373 54.553 54.840 0.144 0.000 0.805 4034 L CB 0.815 42.919 42.059 0.076 0.000 1.174 4034 L HN 0.723 nan 8.230 nan 0.000 0.434 4035 A N 2.349 125.057 122.820 -0.186 0.000 2.304 4035 A HA 0.762 5.082 4.320 0.000 0.000 0.323 4035 A C -0.488 176.926 177.584 -0.282 0.000 1.195 4035 A CA -0.161 51.530 52.037 -0.576 0.000 0.826 4035 A CB 0.744 19.110 19.000 -1.058 0.000 1.184 4035 A HN 0.720 nan 8.150 nan 0.000 0.496 4036 T N -0.178 114.238 114.554 -0.231 0.000 2.965 4036 T HA 0.648 4.999 4.350 0.000 0.000 0.306 4036 T C -0.170 174.464 174.700 -0.109 0.000 0.991 4036 T CA -0.069 61.969 62.100 -0.102 0.000 1.001 4036 T CB 0.720 69.591 68.868 0.006 0.000 0.984 4036 T HN 1.195 nan 8.240 nan 0.000 0.446 4037 S N 2.174 117.818 115.700 -0.093 0.000 2.747 4037 S HA 0.889 5.359 4.470 0.000 0.000 0.300 4037 S C -0.561 174.043 174.600 0.006 0.000 1.121 4037 S CA -0.819 57.349 58.200 -0.053 0.000 0.995 4037 S CB 1.888 65.051 63.200 -0.062 0.000 1.113 4037 S HN 1.152 nan 8.310 nan 0.000 0.547 4038 E N -0.403 119.830 120.200 0.055 0.000 2.412 4038 E HA 0.648 4.998 4.350 0.000 0.000 0.279 4038 E C -1.311 175.384 176.600 0.159 0.000 0.984 4038 E CA -0.924 55.537 56.400 0.102 0.000 0.788 4038 E CB 1.541 31.314 29.700 0.121 0.000 1.277 4038 E HN 0.576 nan 8.360 nan 0.000 0.455 4039 S N 0.291 116.083 115.700 0.154 0.000 2.795 4039 S HA 0.862 5.332 4.470 0.000 0.000 0.308 4039 S C -1.107 173.710 174.600 0.362 0.000 1.098 4039 S CA -0.273 57.991 58.200 0.108 0.000 0.934 4039 S CB 0.636 63.814 63.200 -0.037 0.000 1.300 4039 S HN 0.900 nan 8.310 nan 0.000 0.566 4051 Q N 3.230 123.108 119.800 0.129 0.000 2.390 4051 Q HA 0.340 4.680 4.340 0.000 0.000 0.249 4051 Q C -1.095 174.955 176.000 0.083 0.000 0.996 4051 Q CA 0.008 55.912 55.803 0.168 0.000 0.899 4051 Q CB 1.620 30.554 28.738 0.327 0.000 1.216 4051 Q HN 0.389 nan 8.270 nan 0.000 0.465 4052 T N 3.294 117.866 114.554 0.029 0.000 2.929 4052 T HA 0.487 4.837 4.350 0.000 0.000 0.284 4052 T C -0.961 173.668 174.700 -0.117 0.000 1.014 4052 T CA -0.503 61.548 62.100 -0.080 0.000 1.051 4052 T CB 0.772 69.544 68.868 -0.160 0.000 1.028 4052 T HN 0.630 nan 8.240 nan 0.000 0.485 4053 E N 2.390 122.435 120.200 -0.258 0.000 2.272 4053 E HA 0.271 4.621 4.350 0.000 0.000 0.269 4053 E C -1.468 174.818 176.600 -0.523 0.000 0.877 4053 E CA -0.430 55.815 56.400 -0.257 0.000 0.755 4053 E CB 1.514 31.111 29.700 -0.171 0.000 1.192 4053 E HN 0.634 nan 8.360 nan 0.000 0.422 4054 W N 1.981 123.122 121.300 -0.265 0.000 2.469 4054 W HA 0.313 4.973 4.660 0.000 0.000 0.320 4054 W C 0.566 176.827 176.519 -0.429 0.000 1.086 4054 W CA -0.407 56.794 57.345 -0.239 0.000 1.211 4054 W CB 0.955 30.350 29.460 -0.108 0.000 1.298 4054 W HN 0.290 nan 8.180 nan 0.000 0.525 4055 H N 1.345 120.539 119.070 0.208 0.000 2.495 4055 H HA 0.604 5.160 4.556 0.000 0.000 0.348 4055 H C 0.011 175.401 175.328 0.102 0.000 1.113 4055 H CA -0.836 55.275 56.048 0.105 0.000 1.195 4055 H CB 1.488 31.265 29.762 0.026 0.000 1.521 4055 H HN 0.539 nan 8.280 nan 0.000 0.509 4056 R N 2.443 123.039 120.500 0.161 0.000 2.233 4056 R HA 0.549 4.889 4.340 0.000 0.000 0.334 4056 R C -0.723 175.611 176.300 0.057 0.000 1.037 4056 R CA -0.638 55.513 56.100 0.085 0.000 0.920 4056 R CB -0.214 30.112 30.300 0.043 0.000 1.137 4056 R HN 0.384 nan 8.270 nan 0.000 0.492 4057 V N 1.921 121.852 119.914 0.028 0.000 2.769 4057 V HA 0.788 4.908 4.120 0.000 0.000 0.312 4057 V C 0.140 176.185 176.094 -0.081 0.000 1.058 4057 V CA -0.676 61.614 62.300 -0.018 0.000 0.952 4057 V CB 2.074 33.881 31.823 -0.027 0.000 1.019 4057 V HN 0.898 nan 8.190 nan 0.000 0.445 4058 V N 2.101 121.935 119.914 -0.134 0.000 2.569 4058 V HA 0.682 4.802 4.120 0.000 0.000 0.301 4058 V C -0.972 174.859 176.094 -0.438 0.000 1.044 4058 V CA -0.592 61.527 62.300 -0.301 0.000 0.874 4058 V CB 1.353 32.970 31.823 -0.342 0.000 1.002 4058 V HN 0.649 nan 8.190 nan 0.000 0.424 4059 L N 4.734 125.676 121.223 -0.469 0.000 2.334 4059 L HA 0.781 5.121 4.340 0.000 0.000 0.272 4059 L C -0.585 175.926 176.870 -0.599 0.000 1.020 4059 L CA -0.320 54.302 54.840 -0.364 0.000 0.812 4059 L CB 1.770 43.726 42.059 -0.172 0.000 1.264 4059 L HN 0.607 nan 8.230 nan 0.000 0.439 4060 F N -0.887 119.032 119.950 -0.052 0.000 2.661 4060 F HA 0.731 5.258 4.527 0.000 0.000 0.347 4060 F C 1.203 176.973 175.800 -0.050 0.000 1.086 4060 F CA -0.047 57.918 58.000 -0.057 0.000 1.016 4060 F CB 0.693 39.668 39.000 -0.042 0.000 1.368 4060 F HN 0.662 nan 8.300 nan 0.000 0.505 4061 G N 0.432 109.345 108.800 0.187 0.000 2.616 4061 G HA2 -0.387 3.573 3.960 0.000 0.000 0.361 4061 G HA3 -0.387 3.573 3.960 0.000 0.000 0.361 4061 G C 1.259 176.187 174.900 0.046 0.000 1.361 4061 G CA 1.670 46.823 45.100 0.089 0.000 0.969 4061 G HN 1.073 nan 8.290 nan 0.000 0.528 4062 K N -1.293 119.134 120.400 0.045 0.000 2.074 4062 K HA 0.030 4.350 4.320 0.000 0.000 0.209 4062 K C 2.747 179.359 176.600 0.020 0.000 1.048 4062 K CA 2.513 58.819 56.287 0.031 0.000 0.926 4062 K CB -0.648 31.871 32.500 0.032 0.000 0.713 4062 K HN 0.583 nan 8.250 nan 0.000 0.444 4063 L N 0.137 121.376 121.223 0.027 0.000 2.131 4063 L HA -0.067 4.273 4.340 0.000 0.000 0.210 4063 L C 2.987 179.842 176.870 -0.024 0.000 1.092 4063 L CA 1.984 56.831 54.840 0.011 0.000 0.759 4063 L CB -1.690 40.384 42.059 0.024 0.000 0.903 4063 L HN 0.532 nan 8.230 nan 0.000 0.435 4064 A N -0.157 122.637 122.820 -0.043 0.000 1.841 4064 A HA -0.193 4.127 4.320 0.000 0.000 0.216 4064 A C 2.194 179.727 177.584 -0.084 0.000 1.199 4064 A CA 1.426 53.400 52.037 -0.106 0.000 0.621 4064 A CB -0.458 18.451 19.000 -0.152 0.000 0.835 4064 A HN 0.336 nan 8.150 nan 0.000 0.445 4065 E N -0.406 119.760 120.200 -0.056 0.000 2.048 4065 E HA -0.205 4.145 4.350 0.000 0.000 0.202 4065 E C 2.187 178.784 176.600 -0.004 0.000 1.021 4065 E CA 1.543 57.933 56.400 -0.016 0.000 0.825 4065 E CB -1.266 28.447 29.700 0.021 0.000 0.756 4065 E HN 0.401 nan 8.360 nan 0.000 0.454 4066 V N 1.301 121.215 119.914 0.001 0.000 2.324 4066 V HA -0.303 3.817 4.120 0.000 0.000 0.250 4066 V C 2.263 178.356 176.094 -0.002 0.000 1.060 4066 V CA 2.580 64.883 62.300 0.006 0.000 1.042 4066 V CB -0.704 31.125 31.823 0.009 0.000 0.650 4066 V HN 0.320 nan 8.190 nan 0.000 0.450 4067 A N -0.695 122.115 122.820 -0.016 0.000 1.873 4067 A HA -0.282 4.038 4.320 0.000 0.000 0.218 4067 A C 2.597 180.171 177.584 -0.018 0.000 1.193 4067 A CA 2.814 54.837 52.037 -0.023 0.000 0.629 4067 A CB -1.352 17.619 19.000 -0.049 0.000 0.826 4067 A HN 0.676 nan 8.150 nan 0.000 0.447 4068 S N -1.080 114.607 115.700 -0.023 0.000 2.368 4068 S HA -0.135 4.335 4.470 0.000 0.000 0.225 4068 S C 2.108 176.714 174.600 0.010 0.000 1.030 4068 S CA 2.109 60.305 58.200 -0.008 0.000 0.999 4068 S CB -0.401 62.797 63.200 -0.003 0.000 0.844 4068 S HN 0.811 nan 8.310 nan 0.000 0.459 4069 E N -0.903 119.305 120.200 0.013 0.000 2.086 4069 E HA 0.040 4.391 4.350 0.000 0.000 0.190 4069 E C 1.983 178.591 176.600 0.014 0.000 0.975 4069 E CA 1.383 57.794 56.400 0.018 0.000 0.813 4069 E CB -1.363 28.350 29.700 0.021 0.000 0.768 4069 E HN 0.950 nan 8.360 nan 0.000 0.457 4070 Y N -0.738 119.569 120.300 0.011 0.000 2.524 4070 Y HA 0.625 5.175 4.550 0.000 0.000 0.270 4070 Y C 1.346 177.252 175.900 0.010 0.000 1.094 4070 Y CA -0.175 57.932 58.100 0.011 0.000 1.276 4070 Y CB 0.388 38.855 38.460 0.012 0.000 1.130 4070 Y HN 0.204 nan 8.280 nan 0.000 0.536 4071 L N 1.958 123.185 121.223 0.007 0.000 2.331 4071 L HA 0.640 4.980 4.340 0.000 0.000 0.278 4071 L C 0.396 177.272 176.870 0.010 0.000 1.106 4071 L CA -0.706 54.138 54.840 0.008 0.000 0.824 4071 L CB 0.952 43.012 42.059 0.003 0.000 1.142 4071 L HN 0.540 nan 8.230 nan 0.000 0.443 4072 R N 2.309 122.818 120.500 0.014 0.000 2.604 4072 R HA 0.706 5.046 4.340 0.000 0.000 0.281 4072 R C 0.632 176.947 176.300 0.024 0.000 1.020 4072 R CA -0.173 55.937 56.100 0.017 0.000 0.899 4072 R CB 0.117 30.427 30.300 0.015 0.000 1.205 4072 R HN 0.763 nan 8.270 nan 0.000 0.450 4073 K N 0.361 120.778 120.400 0.028 0.000 2.437 4073 K HA -0.246 4.074 4.320 0.000 0.000 0.102 4073 K C 2.224 178.853 176.600 0.049 0.000 0.834 4073 K CA 3.514 59.825 56.287 0.041 0.000 0.752 4073 K CB -1.856 30.666 32.500 0.036 0.000 0.366 4073 K HN 2.450 nan 8.250 nan 0.000 1.047 4074 G N 0.603 109.431 108.800 0.047 0.000 2.659 4074 G HA2 0.002 3.962 3.960 0.000 0.000 0.219 4074 G HA3 0.002 3.962 3.960 0.000 0.000 0.219 4074 G C 1.052 175.972 174.900 0.033 0.000 1.105 4074 G CA 1.434 46.561 45.100 0.044 0.000 0.727 4074 G HN 1.312 nan 8.290 nan 0.000 0.583 4075 S N -0.682 115.036 115.700 0.030 0.000 2.558 4075 S HA 0.121 4.591 4.470 0.000 0.000 0.287 4075 S C 0.338 174.951 174.600 0.022 0.000 1.321 4075 S CA -0.164 58.050 58.200 0.023 0.000 1.048 4075 S CB 0.645 63.858 63.200 0.021 0.000 0.844 4075 S HN 0.549 nan 8.310 nan 0.000 0.512 4076 Q N 2.571 122.383 119.800 0.019 0.000 2.282 4076 Q HA 0.640 4.980 4.340 0.000 0.000 0.260 4076 Q C -0.909 175.106 176.000 0.026 0.000 0.964 4076 Q CA -0.782 55.031 55.803 0.017 0.000 0.880 4076 Q CB 1.380 30.127 28.738 0.016 0.000 1.286 4076 Q HN 0.640 nan 8.270 nan 0.000 0.445 4077 V N 0.858 120.787 119.914 0.025 0.000 3.159 4077 V HA 0.594 4.714 4.120 0.000 0.000 0.308 4077 V C -1.866 174.264 176.094 0.060 0.000 1.190 4077 V CA -1.023 61.303 62.300 0.043 0.000 1.037 4077 V CB 1.663 33.496 31.823 0.018 0.000 1.060 4077 V HN 0.828 nan 8.190 nan 0.000 0.437 4078 Y N 2.033 122.319 120.300 -0.022 0.000 2.341 4078 Y HA 0.851 5.401 4.550 0.000 0.000 0.337 4078 Y C -0.730 175.153 175.900 -0.029 0.000 1.014 4078 Y CA -1.264 56.819 58.100 -0.028 0.000 1.111 4078 Y CB 1.499 39.946 38.460 -0.021 0.000 1.194 4078 Y HN 0.769 nan 8.280 nan 0.000 0.462 4079 I N 5.728 125.766 120.570 -0.887 0.000 2.582 4079 I HA 0.313 4.483 4.170 0.000 0.000 0.292 4079 I C -1.217 174.441 176.117 -0.766 0.000 1.066 4079 I CA -0.809 60.101 61.300 -0.650 0.000 1.053 4079 I CB 2.283 40.095 38.000 -0.314 0.000 1.241 4079 I HN 0.635 nan 8.210 nan 0.000 0.421 4080 E N 4.644 124.568 120.200 -0.461 0.000 2.220 4080 E HA 0.668 5.018 4.350 0.000 0.000 0.256 4080 E C -0.906 175.633 176.600 -0.102 0.000 0.881 4080 E CA -0.372 55.893 56.400 -0.226 0.000 0.766 4080 E CB 1.886 31.570 29.700 -0.027 0.000 1.187 4080 E HN 0.840 nan 8.360 nan 0.000 0.419 4081 G N 2.906 111.657 108.800 -0.081 0.000 2.782 4081 G HA2 0.363 4.323 3.960 0.000 0.000 0.304 4081 G HA3 0.363 4.323 3.960 0.000 0.000 0.304 4081 G C -1.229 173.662 174.900 -0.014 0.000 1.315 4081 G CA -0.540 44.542 45.100 -0.030 0.000 0.791 4081 G HN 0.462 nan 8.290 nan 0.000 0.519 4082 Q N -1.073 118.732 119.800 0.009 0.000 2.351 4082 Q HA 0.616 4.956 4.340 0.000 0.000 0.273 4082 Q C -1.409 174.604 176.000 0.021 0.000 1.077 4082 Q CA -0.854 54.957 55.803 0.013 0.000 0.843 4082 Q CB 2.932 31.681 28.738 0.019 0.000 1.367 4082 Q HN 0.315 nan 8.270 nan 0.000 0.449 4083 L N 1.832 123.068 121.223 0.022 0.000 2.275 4083 L HA 0.427 4.767 4.340 0.000 0.000 0.288 4083 L C -0.762 176.131 176.870 0.037 0.000 1.046 4083 L CA 0.340 55.199 54.840 0.031 0.000 0.805 4083 L CB 0.807 42.884 42.059 0.029 0.000 1.193 4083 L HN 0.479 nan 8.230 nan 0.000 0.426 4084 R N 2.600 123.128 120.500 0.046 0.000 2.574 4084 R HA 0.616 4.956 4.340 0.000 0.000 0.288 4084 R C -1.458 174.877 176.300 0.057 0.000 1.004 4084 R CA -0.433 55.697 56.100 0.049 0.000 0.895 4084 R CB 1.732 32.065 30.300 0.054 0.000 1.191 4084 R HN 0.601 nan 8.270 nan 0.000 0.444 4085 T N 5.123 119.712 114.554 0.059 0.000 2.786 4085 T HA 0.418 4.768 4.350 0.000 0.000 0.283 4085 T C -0.806 173.944 174.700 0.083 0.000 0.992 4085 T CA -0.773 61.371 62.100 0.074 0.000 0.954 4085 T CB 0.754 69.663 68.868 0.068 0.000 0.934 4085 T HN 0.548 nan 8.240 nan 0.000 0.440 4086 R N 0.409 120.974 120.500 0.108 0.000 2.437 4086 R HA 0.802 5.142 4.340 0.000 0.000 0.310 4086 R C -0.300 176.128 176.300 0.215 0.000 0.955 4086 R CA -1.157 55.018 56.100 0.126 0.000 0.851 4086 R CB 0.568 30.926 30.300 0.096 0.000 1.161 4086 R HN 0.503 nan 8.270 nan 0.000 0.446 4087 K N 2.481 122.997 120.400 0.194 0.000 2.098 4087 K HA 0.478 4.798 4.320 0.000 0.000 0.257 4087 K C -1.069 175.739 176.600 0.348 0.000 0.999 4087 K CA -0.317 56.106 56.287 0.228 0.000 0.924 4087 K CB 0.849 33.405 32.500 0.093 0.000 1.028 4087 K HN 0.908 nan 8.250 nan 0.000 0.466 4088 W N -0.389 120.916 121.300 0.009 0.000 3.800 4088 W HA 0.411 5.071 4.660 0.000 0.000 0.299 4088 W C -0.516 176.006 176.519 0.006 0.000 1.231 4088 W CA -0.397 56.953 57.345 0.008 0.000 1.232 4088 W CB 0.103 29.569 29.460 0.010 0.000 1.291 4088 W HN 0.772 nan 8.180 nan 0.000 0.514 4089 T N 2.024 116.464 114.554 -0.189 0.000 2.832 4089 T HA 0.246 4.596 4.350 0.000 0.000 0.296 4089 T C -0.307 174.252 174.700 -0.235 0.000 0.968 4089 T CA -0.200 61.738 62.100 -0.270 0.000 1.107 4089 T CB 1.600 70.410 68.868 -0.096 0.000 0.916 4089 T HN 0.525 nan 8.240 nan 0.000 0.517 4090 D N 1.126 121.342 120.400 -0.305 0.000 2.451 4090 D HA 0.132 4.772 4.640 0.000 0.000 0.259 4090 D C 0.326 176.621 176.300 -0.008 0.000 1.201 4090 D CA -0.746 53.208 54.000 -0.078 0.000 1.028 4090 D CB 0.834 41.574 40.800 -0.101 0.000 1.095 4090 D HN 0.569 nan 8.370 nan 0.000 0.539 4091 Q N 0.462 120.286 119.800 0.041 0.000 3.159 4091 Q HA 0.343 4.683 4.340 0.000 0.000 0.280 4091 Q C -0.661 175.341 176.000 0.003 0.000 1.403 4091 Q CA 0.120 55.940 55.803 0.028 0.000 0.957 4091 Q CB 0.107 28.871 28.738 0.043 0.000 1.729 4091 Q HN 0.133 nan 8.270 nan 0.000 0.551 4096 R N 0.606 120.772 120.500 -0.555 0.000 2.854 4096 R HA 0.889 5.229 4.340 0.000 0.000 0.271 4096 R C -0.460 175.650 176.300 -0.318 0.000 0.996 4096 R CA -0.622 55.056 56.100 -0.703 0.000 0.961 4096 R CB 0.735 29.989 30.300 -1.743 0.000 1.182 4096 R HN 0.508 nan 8.270 nan 0.000 0.479 4097 Y N -0.987 119.288 120.300 -0.042 0.000 2.457 4097 Y HA 0.658 5.208 4.550 0.000 0.000 0.343 4097 Y C -0.487 175.596 175.900 0.305 0.000 0.994 4097 Y CA -0.964 57.244 58.100 0.180 0.000 1.031 4097 Y CB 2.333 40.839 38.460 0.077 0.000 1.246 4097 Y HN 0.465 nan 8.280 nan 0.000 0.449 4098 T N 2.588 117.333 114.554 0.317 0.000 2.937 4098 T HA 0.444 4.794 4.350 0.000 0.000 0.297 4098 T C -0.370 174.405 174.700 0.125 0.000 0.991 4098 T CA -0.392 61.837 62.100 0.215 0.000 0.990 4098 T CB 1.340 70.311 68.868 0.170 0.000 0.991 4098 T HN 0.972 nan 8.240 nan 0.000 0.440 4099 T N 3.305 117.916 114.554 0.096 0.000 2.837 4099 T HA 0.534 4.884 4.350 0.000 0.000 0.285 4099 T C -0.545 174.195 174.700 0.066 0.000 0.984 4099 T CA -0.405 61.741 62.100 0.076 0.000 1.049 4099 T CB 0.553 69.462 68.868 0.069 0.000 0.947 4099 T HN 0.611 nan 8.240 nan 0.000 0.472 4100 E N 2.052 122.287 120.200 0.059 0.000 2.410 4100 E HA 0.533 4.883 4.350 0.000 0.000 0.269 4100 E C -1.210 175.422 176.600 0.053 0.000 0.937 4100 E CA -1.088 55.344 56.400 0.052 0.000 0.793 4100 E CB 2.236 31.954 29.700 0.030 0.000 1.314 4100 E HN 0.337 nan 8.360 nan 0.000 0.447 4101 V N 2.379 122.320 119.914 0.045 0.000 2.304 4101 V HA 0.167 4.287 4.120 0.000 0.000 0.269 4101 V C -0.171 175.938 176.094 0.024 0.000 1.036 4101 V CA -0.572 61.742 62.300 0.024 0.000 0.840 4101 V CB 0.697 32.518 31.823 -0.005 0.000 1.036 4101 V HN 0.444 nan 8.190 nan 0.000 0.466 4102 V N 4.305 124.256 119.914 0.061 0.000 2.481 4102 V HA 0.692 4.812 4.120 0.000 0.000 0.286 4102 V C -0.184 175.987 176.094 0.127 0.000 1.042 4102 V CA -0.496 61.882 62.300 0.131 0.000 0.928 4102 V CB 1.689 33.654 31.823 0.237 0.000 0.986 4102 V HN 0.398 nan 8.190 nan 0.000 0.462 4103 V N 5.223 125.235 119.914 0.163 0.000 2.311 4103 V HA 0.687 4.807 4.120 0.000 0.000 0.275 4103 V C 0.609 176.846 176.094 0.237 0.000 1.022 4103 V CA 0.572 62.950 62.300 0.129 0.000 0.830 4103 V CB -0.261 31.596 31.823 0.056 0.000 1.012 4103 V HN 1.247 nan 8.190 nan 0.000 0.452 4104 N N 3.596 122.370 118.700 0.124 0.000 2.719 4104 N HA 0.654 5.394 4.740 0.000 0.000 0.133 4104 N C 1.389 176.907 175.510 0.013 0.000 1.637 4104 N CA 0.525 53.601 53.050 0.043 0.000 1.184 4104 N CB -0.349 38.090 38.487 -0.079 0.000 0.995 4104 N HN 0.577 nan 8.380 nan 0.000 0.423 4105 V N 0.736 120.643 119.914 -0.012 0.000 2.282 4105 V HA 0.274 4.394 4.120 0.000 0.000 0.200 4105 V C 2.225 178.325 176.094 0.010 0.000 0.922 4105 V CA 2.472 64.767 62.300 -0.008 0.000 1.045 4105 V CB -1.390 30.424 31.823 -0.015 0.000 0.673 4105 V HN 1.042 nan 8.190 nan 0.000 0.483 4106 G N 0.527 109.333 108.800 0.011 0.000 3.352 4106 G HA2 0.460 4.420 3.960 0.000 0.000 0.236 4106 G HA3 0.460 4.420 3.960 0.000 0.000 0.236 4106 G C 0.400 175.317 174.900 0.030 0.000 1.324 4106 G CA 0.758 45.870 45.100 0.019 0.000 1.404 4106 G HN 1.226 nan 8.290 nan 0.000 0.542 4107 G N -0.624 108.195 108.800 0.032 0.000 2.521 4107 G HA2 0.710 4.670 3.960 0.000 0.000 0.323 4107 G HA3 0.710 4.670 3.960 0.000 0.000 0.323 4107 G C -0.339 174.592 174.900 0.051 0.000 1.211 4107 G CA 0.056 45.178 45.100 0.037 0.000 0.979 4107 G HN 0.694 nan 8.290 nan 0.000 0.490 4108 T N -2.413 112.172 114.554 0.052 0.000 2.786 4108 T HA 0.648 4.998 4.350 0.000 0.000 0.316 4108 T C -0.825 173.906 174.700 0.053 0.000 1.503 4108 T CA -0.870 61.277 62.100 0.078 0.000 1.019 4108 T CB 1.989 70.944 68.868 0.144 0.000 1.415 4108 T HN 0.833 nan 8.240 nan 0.000 0.496 4109 M N 1.105 120.749 119.600 0.074 0.000 2.531 4109 M HA 0.547 5.027 4.480 0.000 0.000 0.286 4109 M C -2.202 174.160 176.300 0.103 0.000 1.232 4109 M CA -0.322 55.008 55.300 0.050 0.000 0.877 4109 M CB 2.287 34.892 32.600 0.009 0.000 1.726 4109 M HN 1.030 nan 8.290 nan 0.000 0.463 4110 Q N 1.900 121.772 119.800 0.120 0.000 2.479 4110 Q HA 0.612 4.952 4.340 0.000 0.000 0.276 4110 Q C -0.856 175.195 176.000 0.086 0.000 0.989 4110 Q CA -0.535 55.334 55.803 0.111 0.000 0.864 4110 Q CB 2.520 31.345 28.738 0.145 0.000 1.444 4110 Q HN 0.878 nan 8.270 nan 0.000 0.388 4111 M N 2.687 122.318 119.600 0.053 0.000 2.180 4111 M HA 0.587 5.067 4.480 0.000 0.000 0.358 4111 M C -0.909 175.413 176.300 0.037 0.000 1.233 4111 M CA 0.099 55.422 55.300 0.039 0.000 1.114 4111 M CB -0.254 32.362 32.600 0.026 0.000 1.594 4111 M HN 0.583 nan 8.290 nan 0.000 0.467 4112 L N 0.000 121.245 121.223 0.036 0.000 2.949 4112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4112 L CA 0.000 54.856 54.840 0.027 0.000 0.813 4112 L CB 0.000 42.082 42.059 0.039 0.000 0.961 4112 L HN 0.000 nan 8.230 nan 0.000 0.502