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 2w0l_1_C DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPPSX VSESPGKTVT IScTRSGIAS NYVQWYQQRP GSSPTTVIYE DATA SEQUENCE DNQRPSGVPD RFSGSDSSNS ASLTISGLKT EDEADYYcQS YDSSHVVFGG DATA SEQUENCE GTKLTVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.603 175.510 0.155 0.000 1.280 1 N CA 0.000 53.075 53.050 0.042 0.000 0.885 1 N CB 0.000 38.488 38.487 0.001 0.000 1.341 2 F N 0.051 120.012 119.950 0.019 0.000 2.668 2 F HA 0.733 5.254 4.527 -0.010 0.000 0.309 2 F C -1.386 174.422 175.800 0.013 0.000 1.117 2 F CA -1.055 56.953 58.000 0.013 0.000 0.951 2 F CB 1.154 40.157 39.000 0.006 0.000 1.323 2 F HN -0.237 nan 8.300 nan 0.000 0.451 3 M N 2.412 122.151 119.600 0.230 0.000 2.644 3 M HA 0.594 5.068 4.480 -0.011 0.000 0.316 3 M C -1.338 175.121 176.300 0.265 0.000 1.200 3 M CA -0.831 54.555 55.300 0.144 0.000 0.944 3 M CB 2.351 35.007 32.600 0.094 0.000 1.691 3 M HN 0.599 nan 8.290 nan 0.000 0.471 4 L N 1.474 122.805 121.223 0.180 0.000 2.298 4 L HA 0.468 4.802 4.340 -0.011 0.000 0.284 4 L C 0.005 176.946 176.870 0.118 0.000 1.013 4 L CA -0.631 54.302 54.840 0.155 0.000 0.824 4 L CB 1.588 43.719 42.059 0.120 0.000 1.221 4 L HN 0.681 nan 8.230 nan 0.000 0.418 5 T N 0.983 115.601 114.554 0.107 0.000 2.794 5 T HA 0.553 4.896 4.350 -0.011 0.000 0.280 5 T C -0.460 174.307 174.700 0.111 0.000 0.987 5 T CA -0.562 61.599 62.100 0.101 0.000 0.993 5 T CB 1.493 70.412 68.868 0.085 0.000 0.939 5 T HN 0.598 nan 8.240 nan 0.000 0.449 6 Q N 3.173 123.045 119.800 0.119 0.000 2.377 6 Q HA 0.510 4.844 4.340 -0.011 0.000 0.271 6 Q C -2.505 173.558 176.000 0.106 0.000 1.077 6 Q CA -2.411 53.475 55.803 0.138 0.000 0.820 6 Q CB 2.374 31.214 28.738 0.169 0.000 1.347 6 Q HN 0.617 nan 8.270 nan 0.000 0.444 7 P HA 0.090 nan 4.420 nan 0.000 0.276 7 P C -2.290 175.049 177.300 0.065 0.000 1.230 7 P CA -1.198 61.943 63.100 0.068 0.000 0.776 7 P CB 0.969 32.702 31.700 0.055 0.000 0.888 8 P HA -0.088 nan 4.420 nan 0.000 0.220 8 P C 0.205 177.528 177.300 0.038 0.000 1.148 8 P CA 1.167 64.295 63.100 0.047 0.000 0.803 8 P CB 0.231 31.956 31.700 0.043 0.000 0.782 12 S N 3.744 119.436 115.700 -0.012 0.000 2.556 12 S HA 0.994 5.457 4.470 -0.011 0.000 0.271 12 S C -1.187 173.398 174.600 -0.024 0.000 1.135 12 S CA -0.589 57.604 58.200 -0.011 0.000 0.858 12 S CB 2.465 65.664 63.200 -0.002 0.000 1.114 12 S HN 1.311 nan 8.310 nan 0.000 0.468 13 E N 0.031 120.215 120.200 -0.026 0.000 2.401 13 E HA 0.582 4.926 4.350 -0.011 0.000 0.280 13 E C -1.358 175.226 176.600 -0.028 0.000 1.039 13 E CA -0.403 55.977 56.400 -0.034 0.000 0.814 13 E CB 1.994 31.661 29.700 -0.055 0.000 1.275 13 E HN 0.691 nan 8.360 nan 0.000 0.448 14 S N 2.303 117.986 115.700 -0.028 0.000 2.617 14 S HA 0.546 5.009 4.470 -0.011 0.000 0.269 14 S C -2.370 172.213 174.600 -0.028 0.000 1.292 14 S CA -0.990 57.196 58.200 -0.023 0.000 1.010 14 S CB 0.680 63.868 63.200 -0.021 0.000 0.944 14 S HN 0.377 nan 8.310 nan 0.000 0.536 15 P HA 0.169 nan 4.420 nan 0.000 0.266 15 P C 0.936 178.217 177.300 -0.031 0.000 1.193 15 P CA 0.970 64.056 63.100 -0.024 0.000 0.770 15 P CB 0.136 31.828 31.700 -0.013 0.000 0.836 16 G N 0.568 109.344 108.800 -0.040 0.000 2.205 16 G HA2 -0.223 3.731 3.960 -0.011 0.000 0.261 16 G HA3 -0.223 3.731 3.960 -0.011 0.000 0.261 16 G C 0.382 175.249 174.900 -0.056 0.000 0.980 16 G CA 0.049 45.122 45.100 -0.044 0.000 0.632 16 G HN 0.500 nan 8.290 nan 0.000 0.533 17 K N 0.268 120.632 120.400 -0.061 0.000 2.209 17 K HA 0.622 4.935 4.320 -0.011 0.000 0.238 17 K C 0.033 176.576 176.600 -0.096 0.000 1.028 17 K CA -0.090 56.156 56.287 -0.068 0.000 0.935 17 K CB 0.483 32.948 32.500 -0.058 0.000 1.162 17 K HN 0.114 nan 8.250 nan 0.000 0.485 18 T N 0.519 115.015 114.554 -0.098 0.000 2.823 18 T HA 0.375 4.719 4.350 -0.011 0.000 0.279 18 T C -0.854 173.768 174.700 -0.129 0.000 0.998 18 T CA -0.597 61.427 62.100 -0.126 0.000 0.994 18 T CB 1.539 70.338 68.868 -0.114 0.000 0.960 18 T HN 0.212 nan 8.240 nan 0.000 0.448 19 V N 2.891 122.703 119.914 -0.169 0.000 2.789 19 V HA 0.713 4.827 4.120 -0.011 0.000 0.311 19 V C -0.738 175.234 176.094 -0.204 0.000 1.073 19 V CA -0.357 61.843 62.300 -0.167 0.000 0.921 19 V CB 2.540 34.265 31.823 -0.164 0.000 1.009 19 V HN 1.009 nan 8.190 nan 0.000 0.426 20 T N 7.086 121.539 114.554 -0.168 0.000 2.841 20 T HA 0.647 4.990 4.350 -0.011 0.000 0.283 20 T C -0.635 173.969 174.700 -0.160 0.000 1.000 20 T CA -0.157 61.834 62.100 -0.183 0.000 0.977 20 T CB 1.228 70.019 68.868 -0.128 0.000 0.979 20 T HN 0.470 nan 8.240 nan 0.000 0.446 21 I N 3.056 123.497 120.570 -0.215 0.000 2.389 21 I HA 0.364 4.528 4.170 -0.011 0.000 0.288 21 I C 0.528 176.644 176.117 -0.001 0.000 0.999 21 I CA -0.724 60.509 61.300 -0.111 0.000 1.129 21 I CB 1.756 39.669 38.000 -0.146 0.000 1.288 21 I HN 0.661 nan 8.210 nan 0.000 0.444 22 S N 4.713 120.484 115.700 0.118 0.000 2.616 22 S HA 0.560 5.024 4.470 -0.011 0.000 0.277 22 S C -0.554 174.242 174.600 0.327 0.000 1.234 22 S CA -0.669 57.655 58.200 0.207 0.000 1.028 22 S CB 1.889 65.158 63.200 0.115 0.000 0.988 22 S HN 0.738 nan 8.310 nan 0.000 0.522 23 c N 3.071 121.869 118.600 0.330 0.000 2.442 23 c HA 0.713 5.276 4.570 -0.011 0.000 0.335 23 c C -0.432 173.732 174.090 0.124 0.000 1.134 23 c CA -0.140 56.314 56.329 0.209 0.000 1.344 23 c CB -0.076 42.490 42.510 0.093 0.000 1.956 23 c HN 0.978 nan 8.230 nan 0.000 0.438 24 T N 5.436 120.048 114.554 0.096 0.000 2.779 24 T HA 0.423 4.766 4.350 -0.011 0.000 0.280 24 T C -0.276 174.459 174.700 0.057 0.000 0.987 24 T CA -0.325 61.815 62.100 0.067 0.000 0.966 24 T CB 0.988 69.894 68.868 0.063 0.000 0.933 24 T HN 0.792 nan 8.240 nan 0.000 0.442 25 R N 2.188 122.697 120.500 0.015 0.000 2.265 25 R HA 0.269 4.603 4.340 -0.011 0.000 0.314 25 R C 1.429 177.733 176.300 0.007 0.000 1.053 25 R CA -0.234 55.860 56.100 -0.011 0.000 0.931 25 R CB 0.441 30.623 30.300 -0.197 0.000 1.024 25 R HN 0.742 nan 8.270 nan 0.000 0.457 26 S N 3.145 118.896 115.700 0.084 0.000 2.603 26 S HA 0.025 4.489 4.470 -0.011 0.000 0.229 26 S C 1.416 176.049 174.600 0.056 0.000 0.972 26 S CA 0.140 58.389 58.200 0.081 0.000 0.935 26 S CB -0.344 62.926 63.200 0.116 0.000 0.769 26 S HN 1.012 nan 8.310 nan 0.000 0.536 27 G N 2.344 111.103 108.800 -0.068 0.000 2.699 27 G HA2 -0.421 3.533 3.960 -0.011 0.000 0.347 27 G HA3 -0.421 3.533 3.960 -0.011 0.000 0.347 27 G C 0.680 175.483 174.900 -0.162 0.000 1.225 27 G CA 0.990 46.022 45.100 -0.113 0.000 0.973 27 G HN 0.808 nan 8.290 nan 0.000 0.551 28 I N 0.883 121.356 120.570 -0.161 0.000 3.339 28 I HA 0.569 4.733 4.170 -0.011 0.000 0.285 28 I C 2.709 178.756 176.117 -0.117 0.000 1.201 28 I CA 1.682 62.891 61.300 -0.152 0.000 1.434 28 I CB 0.069 38.023 38.000 -0.077 0.000 1.152 28 I HN 0.642 nan 8.210 nan 0.000 0.443 29 A N -0.707 122.055 122.820 -0.097 0.000 2.238 29 A HA 0.060 4.374 4.320 -0.011 0.000 0.208 29 A C 2.156 179.665 177.584 -0.124 0.000 1.177 29 A CA 1.024 53.006 52.037 -0.090 0.000 0.804 29 A CB -0.664 18.297 19.000 -0.065 0.000 0.823 29 A HN 0.379 nan 8.150 nan 0.000 0.482 30 S N 0.238 115.861 115.700 -0.128 0.000 2.423 30 S HA -0.027 4.437 4.470 -0.011 0.000 0.231 30 S C 0.354 174.883 174.600 -0.118 0.000 1.014 30 S CA 0.928 59.057 58.200 -0.119 0.000 0.965 30 S CB -0.205 62.927 63.200 -0.113 0.000 0.785 30 S HN 0.786 nan 8.310 nan 0.000 0.495 31 N N -1.108 117.529 118.700 -0.105 0.000 2.329 31 N HA 0.398 5.131 4.740 -0.011 0.000 0.282 31 N C -1.636 173.872 175.510 -0.003 0.000 1.198 31 N CA -0.678 52.353 53.050 -0.031 0.000 0.790 31 N CB 0.787 39.357 38.487 0.138 0.000 1.579 31 N HN -0.059 nan 8.380 nan 0.000 0.475 32 Y N 0.251 120.631 120.300 0.133 0.000 2.480 32 Y HA 0.196 4.739 4.550 -0.011 0.000 0.338 32 Y C 0.404 176.348 175.900 0.074 0.000 1.220 32 Y CA -0.234 57.933 58.100 0.113 0.000 1.430 32 Y CB 0.514 39.066 38.460 0.154 0.000 1.311 32 Y HN 0.130 nan 8.280 nan 0.000 0.575 33 V N 4.206 124.255 119.914 0.224 0.000 2.427 33 V HA 0.359 4.473 4.120 -0.011 0.000 0.286 33 V C -0.465 175.612 176.094 -0.027 0.000 1.034 33 V CA -0.836 61.471 62.300 0.011 0.000 0.893 33 V CB 1.455 33.253 31.823 -0.043 0.000 0.982 33 V HN 0.617 nan 8.190 nan 0.000 0.452 34 Q N 2.510 122.201 119.800 -0.181 0.000 2.348 34 Q HA 0.614 4.948 4.340 -0.011 0.000 0.271 34 Q C -1.453 174.294 176.000 -0.421 0.000 1.067 34 Q CA -0.259 55.423 55.803 -0.202 0.000 0.839 34 Q CB 2.275 30.901 28.738 -0.185 0.000 1.354 34 Q HN 0.693 nan 8.270 nan 0.000 0.447 35 W N 1.173 122.330 121.300 -0.239 0.000 2.819 35 W HA 0.598 5.251 4.660 -0.011 0.000 0.337 35 W C -1.083 175.239 176.519 -0.328 0.000 1.077 35 W CA -0.447 56.831 57.345 -0.112 0.000 1.226 35 W CB 1.199 30.690 29.460 0.052 0.000 1.419 35 W HN 0.492 nan 8.180 nan 0.000 0.502 36 Y N 1.189 121.788 120.300 0.499 0.000 2.446 36 Y HA 0.373 4.919 4.550 -0.007 0.000 0.345 36 Y C 0.043 176.119 175.900 0.293 0.000 0.984 36 Y CA -1.338 56.975 58.100 0.355 0.000 1.058 36 Y CB 1.936 40.600 38.460 0.339 0.000 1.220 36 Y HN 0.293 nan 8.280 nan 0.000 0.455 37 Q N 2.880 122.823 119.800 0.238 0.000 2.256 37 Q HA 0.379 4.713 4.340 -0.011 0.000 0.257 37 Q C -1.403 174.582 176.000 -0.026 0.000 0.936 37 Q CA -0.799 54.927 55.803 -0.128 0.000 0.903 37 Q CB 1.613 30.275 28.738 -0.126 0.000 1.263 37 Q HN 0.810 nan 8.270 nan 0.000 0.440 38 Q N 3.786 123.521 119.800 -0.108 0.000 2.290 38 Q HA 0.359 4.693 4.340 -0.011 0.000 0.269 38 Q C -1.282 174.684 176.000 -0.056 0.000 1.016 38 Q CA -0.556 55.244 55.803 -0.005 0.000 0.754 38 Q CB 1.393 30.205 28.738 0.124 0.000 1.247 38 Q HN 0.617 nan 8.270 nan 0.000 0.451 39 R N 3.279 123.759 120.500 -0.033 0.000 2.500 39 R HA 0.422 4.756 4.340 -0.011 0.000 0.275 39 R C -2.323 173.974 176.300 -0.005 0.000 1.051 39 R CA -1.885 54.203 56.100 -0.020 0.000 1.088 39 R CB 0.244 30.540 30.300 -0.007 0.000 1.063 39 R HN 0.435 nan 8.270 nan 0.000 0.511 40 P HA -0.024 nan 4.420 nan 0.000 0.264 40 P C 0.589 177.889 177.300 -0.001 0.000 1.193 40 P CA 0.833 63.935 63.100 0.003 0.000 0.763 40 P CB 0.502 32.205 31.700 0.006 0.000 0.810 41 G N 1.644 110.441 108.800 -0.005 0.000 2.179 41 G HA2 -0.218 3.735 3.960 -0.011 0.000 0.260 41 G HA3 -0.218 3.735 3.960 -0.011 0.000 0.260 41 G C 0.371 175.263 174.900 -0.013 0.000 0.977 41 G CA 0.188 45.282 45.100 -0.010 0.000 0.641 41 G HN 0.608 nan 8.290 nan 0.000 0.533 42 S N -0.572 115.121 115.700 -0.012 0.000 2.689 42 S HA 0.815 5.278 4.470 -0.011 0.000 0.306 42 S C 0.468 175.055 174.600 -0.022 0.000 1.104 42 S CA 0.115 58.307 58.200 -0.013 0.000 0.973 42 S CB 1.776 64.973 63.200 -0.005 0.000 1.121 42 S HN 1.324 nan 8.310 nan 0.000 0.523 43 S N 1.009 116.696 115.700 -0.022 0.000 2.632 43 S HA 0.539 5.003 4.470 -0.011 0.000 0.267 43 S C -2.950 171.642 174.600 -0.012 0.000 1.276 43 S CA -1.203 56.976 58.200 -0.036 0.000 0.998 43 S CB -0.305 62.875 63.200 -0.034 0.000 0.953 43 S HN 0.345 nan 8.310 nan 0.000 0.547 44 P HA 0.292 nan 4.420 nan 0.000 0.271 44 P C -0.779 176.614 177.300 0.156 0.000 1.216 44 P CA -0.076 63.053 63.100 0.048 0.000 0.776 44 P CB 0.456 32.082 31.700 -0.123 0.000 0.881 45 T N 2.336 117.030 114.554 0.234 0.000 2.786 45 T HA 0.269 4.613 4.350 -0.011 0.000 0.283 45 T C -0.251 174.600 174.700 0.251 0.000 0.992 45 T CA -0.354 61.862 62.100 0.193 0.000 0.954 45 T CB 0.256 69.167 68.868 0.072 0.000 0.934 45 T HN 0.209 nan 8.240 nan 0.000 0.440 46 T N 3.166 117.846 114.554 0.209 0.000 2.829 46 T HA 0.119 4.463 4.350 -0.011 0.000 0.293 46 T C 1.756 176.454 174.700 -0.003 0.000 0.970 46 T CA -0.256 61.860 62.100 0.027 0.000 1.168 46 T CB 0.408 69.295 68.868 0.031 0.000 0.911 46 T HN 0.561 nan 8.240 nan 0.000 0.535 47 V N 1.406 121.306 119.914 -0.023 0.000 3.263 47 V HA 0.435 4.548 4.120 -0.011 0.000 0.248 47 V C 0.478 176.581 176.094 0.015 0.000 1.145 47 V CA 0.369 62.617 62.300 -0.086 0.000 1.107 47 V CB 0.038 31.723 31.823 -0.230 0.000 0.797 47 V HN 0.629 nan 8.190 nan 0.000 0.467 48 I N 1.313 121.938 120.570 0.093 0.000 2.722 48 I HA 0.561 4.725 4.170 -0.011 0.000 0.295 48 I C -1.046 175.144 176.117 0.122 0.000 1.161 48 I CA -0.739 60.625 61.300 0.108 0.000 1.032 48 I CB 2.119 40.253 38.000 0.224 0.000 1.244 48 I HN 0.479 nan 8.210 nan 0.000 0.421 49 Y N 1.294 121.583 120.300 -0.019 0.000 2.605 49 Y HA 0.601 5.147 4.550 -0.006 0.000 0.343 49 Y C 0.122 175.957 175.900 -0.107 0.000 1.036 49 Y CA -1.243 56.817 58.100 -0.067 0.000 1.065 49 Y CB 1.116 39.528 38.460 -0.080 0.000 1.288 49 Y HN 0.686 nan 8.280 nan 0.000 0.481 50 E N 2.432 122.563 120.200 -0.116 0.000 2.297 50 E HA -0.300 4.044 4.350 -0.011 0.000 0.228 50 E C -0.470 176.024 176.600 -0.176 0.000 1.213 50 E CA 0.988 57.060 56.400 -0.547 0.000 0.712 50 E CB -1.188 28.019 29.700 -0.823 0.000 1.202 50 E HN 0.858 nan 8.360 nan 0.000 0.376 51 D N -1.767 118.675 120.400 0.070 0.000 3.031 51 D HA -0.285 4.349 4.640 -0.011 0.000 0.180 51 D C 0.732 177.087 176.300 0.092 0.000 1.571 51 D CA 2.294 56.386 54.000 0.153 0.000 2.057 51 D CB -1.299 39.624 40.800 0.205 0.000 1.356 51 D HN 0.782 nan 8.370 nan 0.000 0.442 52 N N -0.848 117.827 118.700 -0.041 0.000 2.110 52 N HA -0.003 4.730 4.740 -0.011 0.000 0.230 52 N C -0.687 174.714 175.510 -0.181 0.000 1.353 52 N CA -0.376 52.634 53.050 -0.066 0.000 0.807 52 N CB 0.736 39.208 38.487 -0.024 0.000 1.244 52 N HN -0.021 nan 8.380 nan 0.000 0.504 53 Q N 1.591 121.150 119.800 -0.401 0.000 2.257 53 Q HA 0.328 4.662 4.340 -0.011 0.000 0.255 53 Q C -0.542 175.145 176.000 -0.522 0.000 0.920 53 Q CA -0.107 55.333 55.803 -0.604 0.000 0.927 53 Q CB 2.247 30.283 28.738 -1.169 0.000 1.229 53 Q HN 0.255 nan 8.270 nan 0.000 0.433 54 R N 2.760 123.136 120.500 -0.208 0.000 2.297 54 R HA 0.393 4.727 4.340 -0.011 0.000 0.308 54 R C -2.078 174.301 176.300 0.133 0.000 1.029 54 R CA -1.597 54.488 56.100 -0.025 0.000 0.929 54 R CB 0.425 30.732 30.300 0.012 0.000 1.046 54 R HN 0.356 nan 8.270 nan 0.000 0.461 55 P HA -0.034 nan 4.420 nan 0.000 0.272 55 P C -0.429 176.934 177.300 0.104 0.000 1.240 55 P CA -0.347 62.891 63.100 0.231 0.000 0.791 55 P CB 0.635 32.420 31.700 0.141 0.000 0.978 56 S N 0.470 116.218 115.700 0.080 0.000 2.546 56 S HA 0.321 4.784 4.470 -0.011 0.000 0.290 56 S C 1.425 176.044 174.600 0.032 0.000 1.290 56 S CA 1.035 59.264 58.200 0.049 0.000 1.069 56 S CB -1.372 61.850 63.200 0.037 0.000 0.846 56 S HN 0.874 nan 8.310 nan 0.000 0.495 57 G N 2.952 111.769 108.800 0.029 0.000 2.217 57 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.246 57 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.246 57 G C 0.093 175.002 174.900 0.015 0.000 0.990 57 G CA 0.058 45.170 45.100 0.022 0.000 0.627 57 G HN 1.002 nan 8.290 nan 0.000 0.522 58 V N 3.959 123.878 119.914 0.008 0.000 2.461 58 V HA 0.463 4.577 4.120 -0.011 0.000 0.275 58 V C -1.062 175.064 176.094 0.053 0.000 1.047 58 V CA -1.156 61.129 62.300 -0.025 0.000 0.955 58 V CB 1.315 33.087 31.823 -0.085 0.000 0.988 58 V HN 0.279 nan 8.190 nan 0.000 0.471 59 P HA 0.156 nan 4.420 nan 0.000 0.274 59 P C 0.008 177.436 177.300 0.213 0.000 1.231 59 P CA -0.310 62.892 63.100 0.169 0.000 0.790 59 P CB 0.683 32.502 31.700 0.198 0.000 0.951 60 D N 1.531 122.000 120.400 0.116 0.000 2.378 60 D HA -0.119 4.514 4.640 -0.011 0.000 0.227 60 D C 1.239 177.563 176.300 0.040 0.000 1.012 60 D CA 0.592 54.638 54.000 0.077 0.000 0.905 60 D CB -0.374 40.446 40.800 0.034 0.000 0.895 60 D HN 0.295 nan 8.370 nan 0.000 0.532 61 R N -0.629 119.891 120.500 0.033 0.000 2.159 61 R HA -0.029 4.305 4.340 -0.011 0.000 0.237 61 R C 0.086 176.226 176.300 -0.265 0.000 1.131 61 R CA 0.547 56.571 56.100 -0.127 0.000 0.982 61 R CB -0.305 29.882 30.300 -0.188 0.000 0.868 61 R HN 0.215 nan 8.270 nan 0.000 0.453 62 F N 0.945 120.857 119.950 -0.063 0.000 2.411 62 F HA 0.160 4.682 4.527 -0.007 0.000 0.355 62 F C 0.506 176.244 175.800 -0.104 0.000 1.117 62 F CA -0.440 57.503 58.000 -0.094 0.000 1.139 62 F CB 1.349 40.317 39.000 -0.053 0.000 1.120 62 F HN -0.122 nan 8.300 nan 0.000 0.493 63 S N 1.371 117.055 115.700 -0.027 0.000 2.569 63 S HA 0.926 5.389 4.470 -0.011 0.000 0.280 63 S C -0.539 173.990 174.600 -0.117 0.000 1.111 63 S CA -0.937 57.231 58.200 -0.052 0.000 0.887 63 S CB 1.791 64.953 63.200 -0.063 0.000 1.095 63 S HN 0.840 nan 8.310 nan 0.000 0.476 64 G N 0.285 109.045 108.800 -0.066 0.000 2.453 64 G HA2 0.756 4.709 3.960 -0.011 0.000 0.323 64 G HA3 0.756 4.709 3.960 -0.011 0.000 0.323 64 G C -0.445 174.466 174.900 0.017 0.000 1.198 64 G CA -0.341 44.739 45.100 -0.032 0.000 0.959 64 G HN 1.489 nan 8.290 nan 0.000 0.482 65 S N -0.265 115.470 115.700 0.059 0.000 3.070 65 S HA 0.831 5.294 4.470 -0.011 0.000 0.320 65 S C -1.396 173.268 174.600 0.106 0.000 1.215 65 S CA -0.432 57.803 58.200 0.059 0.000 0.956 65 S CB 2.078 65.287 63.200 0.015 0.000 1.337 65 S HN 0.838 nan 8.310 nan 0.000 0.639 66 D N -1.729 118.696 120.400 0.042 0.000 2.764 66 D HA 0.428 5.062 4.640 -0.011 0.000 0.293 66 D C 0.774 177.082 176.300 0.015 0.000 1.287 66 D CA 0.716 54.731 54.000 0.025 0.000 0.768 66 D CB 0.898 41.713 40.800 0.025 0.000 1.288 66 D HN 1.147 nan 8.370 nan 0.000 0.426 67 S N -0.424 115.275 115.700 -0.001 0.000 2.713 67 S HA -0.396 4.068 4.470 -0.011 0.000 0.348 67 S C 1.498 176.098 174.600 0.001 0.000 1.577 67 S CA 2.557 60.756 58.200 -0.002 0.000 1.272 67 S CB -2.206 60.993 63.200 -0.001 0.000 1.260 67 S HN 1.117 nan 8.310 nan 0.000 0.543 68 S N 1.193 116.897 115.700 0.006 0.000 2.631 68 S HA 0.312 4.776 4.470 -0.011 0.000 0.217 68 S C 0.574 175.179 174.600 0.009 0.000 0.958 68 S CA 0.488 58.694 58.200 0.010 0.000 0.920 68 S CB -0.509 62.701 63.200 0.018 0.000 0.776 68 S HN 0.750 nan 8.310 nan 0.000 0.517 69 N N 1.348 120.048 118.700 -0.001 0.000 2.735 69 N HA -0.177 4.557 4.740 -0.011 0.000 0.248 69 N C -0.492 175.017 175.510 -0.001 0.000 1.083 69 N CA 0.902 53.943 53.050 -0.015 0.000 0.703 69 N CB -1.542 36.927 38.487 -0.029 0.000 1.005 69 N HN 0.858 nan 8.380 nan 0.000 0.550 70 S N -1.947 113.768 115.700 0.024 0.000 2.599 70 S HA 0.913 5.377 4.470 -0.011 0.000 0.294 70 S C -0.260 174.396 174.600 0.094 0.000 1.094 70 S CA -0.311 57.925 58.200 0.060 0.000 0.931 70 S CB 2.488 65.733 63.200 0.073 0.000 1.093 70 S HN 0.537 nan 8.310 nan 0.000 0.488 71 A N 1.186 124.103 122.820 0.162 0.000 2.337 71 A HA 0.881 5.195 4.320 -0.011 0.000 0.331 71 A C -0.243 177.582 177.584 0.402 0.000 1.137 71 A CA -0.772 51.429 52.037 0.274 0.000 0.807 71 A CB 1.410 20.597 19.000 0.311 0.000 1.250 71 A HN 0.859 nan 8.150 nan 0.000 0.468 72 S N -0.065 115.822 115.700 0.311 0.000 2.526 72 S HA 0.596 5.060 4.470 -0.011 0.000 0.293 72 S C -1.172 173.241 174.600 -0.312 0.000 1.092 72 S CA -0.428 57.825 58.200 0.089 0.000 0.980 72 S CB 1.478 64.670 63.200 -0.014 0.000 1.048 72 S HN 0.777 nan 8.310 nan 0.000 0.483 73 L N 2.853 123.509 121.223 -0.945 0.000 2.287 73 L HA 0.606 4.940 4.340 -0.011 0.000 0.287 73 L C -0.561 175.954 176.870 -0.591 0.000 1.022 73 L CA 0.339 54.529 54.840 -1.085 0.000 0.814 73 L CB 1.173 42.190 42.059 -1.737 0.000 1.217 73 L HN 0.625 nan 8.230 nan 0.000 0.420 74 T N 6.640 120.947 114.554 -0.411 0.000 2.779 74 T HA 0.586 4.930 4.350 -0.011 0.000 0.280 74 T C -0.174 174.303 174.700 -0.371 0.000 0.987 74 T CA -0.064 61.842 62.100 -0.323 0.000 0.966 74 T CB 0.618 69.354 68.868 -0.220 0.000 0.933 74 T HN 0.409 nan 8.240 nan 0.000 0.442 75 I N 3.437 123.753 120.570 -0.424 0.000 2.354 75 I HA 0.354 4.518 4.170 -0.011 0.000 0.286 75 I C 0.710 176.602 176.117 -0.375 0.000 1.007 75 I CA -0.634 60.337 61.300 -0.548 0.000 1.167 75 I CB 1.296 38.882 38.000 -0.690 0.000 1.320 75 I HN 0.613 nan 8.210 nan 0.000 0.458 76 S N 3.725 119.229 115.700 -0.328 0.000 2.687 76 S HA 0.698 5.162 4.470 -0.011 0.000 0.283 76 S C 0.888 175.369 174.600 -0.198 0.000 1.170 76 S CA -0.057 58.014 58.200 -0.216 0.000 1.008 76 S CB 1.603 64.708 63.200 -0.158 0.000 1.026 76 S HN 1.168 nan 8.310 nan 0.000 0.541 77 G N 0.682 109.403 108.800 -0.133 0.000 2.366 77 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.299 77 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.299 77 G C -0.070 174.770 174.900 -0.101 0.000 1.020 77 G CA 0.132 45.174 45.100 -0.098 0.000 1.026 77 G HN 0.868 nan 8.290 nan 0.000 0.512 78 L N -0.546 120.610 121.223 -0.112 0.000 2.640 78 L HA 0.074 4.407 4.340 -0.011 0.000 0.280 78 L C 1.065 177.905 176.870 -0.051 0.000 1.229 78 L CA 0.996 55.776 54.840 -0.100 0.000 0.919 78 L CB 0.253 42.258 42.059 -0.089 0.000 1.168 78 L HN 0.333 nan 8.230 nan 0.000 0.496 79 K N 1.034 121.418 120.400 -0.026 0.000 2.281 79 K HA 0.254 4.568 4.320 -0.011 0.000 0.242 79 K C 1.004 177.620 176.600 0.028 0.000 0.971 79 K CA -0.325 55.967 56.287 0.008 0.000 0.834 79 K CB 1.824 34.341 32.500 0.028 0.000 1.181 79 K HN 0.636 nan 8.250 nan 0.000 0.435 80 T N -2.096 112.476 114.554 0.029 0.000 2.881 80 T HA -0.170 4.174 4.350 -0.011 0.000 0.270 80 T C 1.382 176.116 174.700 0.056 0.000 1.068 80 T CA 1.440 63.562 62.100 0.036 0.000 1.131 80 T CB -0.228 68.656 68.868 0.027 0.000 0.871 80 T HN 0.778 nan 8.240 nan 0.000 0.479 81 E N 1.145 121.385 120.200 0.066 0.000 2.409 81 E HA -0.150 4.194 4.350 -0.011 0.000 0.198 81 E C 1.022 177.701 176.600 0.132 0.000 1.024 81 E CA 1.059 57.510 56.400 0.084 0.000 0.861 81 E CB -0.341 29.407 29.700 0.081 0.000 0.788 81 E HN 0.445 nan 8.360 nan 0.000 0.521 82 D N 1.633 122.128 120.400 0.158 0.000 2.317 82 D HA -0.090 4.544 4.640 -0.011 0.000 0.211 82 D C 0.358 176.828 176.300 0.282 0.000 0.966 82 D CA 0.510 54.668 54.000 0.263 0.000 0.876 82 D CB -0.208 40.697 40.800 0.174 0.000 0.927 82 D HN 0.397 nan 8.370 nan 0.000 0.519 83 E N 0.624 120.924 120.200 0.167 0.000 2.585 83 E HA 0.218 4.561 4.350 -0.011 0.000 0.252 83 E C -0.594 176.072 176.600 0.109 0.000 0.981 83 E CA -0.146 56.337 56.400 0.140 0.000 0.943 83 E CB 0.195 29.944 29.700 0.081 0.000 0.923 83 E HN 0.137 nan 8.360 nan 0.000 0.486 84 A N 4.582 127.463 122.820 0.103 0.000 2.452 84 A HA 0.222 4.535 4.320 -0.011 0.000 0.294 84 A C -1.594 175.936 177.584 -0.090 0.000 1.010 84 A CA -0.893 51.112 52.037 -0.053 0.000 0.613 84 A CB 0.792 19.660 19.000 -0.221 0.000 1.363 84 A HN 0.628 nan 8.150 nan 0.000 0.463 85 D N 0.196 120.484 120.400 -0.186 0.000 2.255 85 D HA 0.543 5.176 4.640 -0.011 0.000 0.249 85 D C -1.326 174.701 176.300 -0.455 0.000 1.078 85 D CA 0.930 54.793 54.000 -0.229 0.000 0.896 85 D CB 0.829 41.512 40.800 -0.194 0.000 1.194 85 D HN 0.363 nan 8.370 nan 0.000 0.429 86 Y N 1.006 121.196 120.300 -0.183 0.000 2.350 86 Y HA 0.318 4.864 4.550 -0.008 0.000 0.338 86 Y C -0.529 175.327 175.900 -0.075 0.000 0.961 86 Y CA -0.868 57.245 58.100 0.022 0.000 1.100 86 Y CB 1.190 39.752 38.460 0.171 0.000 1.179 86 Y HN 0.225 nan 8.280 nan 0.000 0.454 87 Y N 1.855 122.476 120.300 0.535 0.000 2.393 87 Y HA 0.538 5.084 4.550 -0.006 0.000 0.341 87 Y C 0.293 176.393 175.900 0.333 0.000 0.988 87 Y CA -1.378 56.990 58.100 0.446 0.000 1.078 87 Y CB 1.268 39.992 38.460 0.439 0.000 1.203 87 Y HN 0.752 nan 8.280 nan 0.000 0.453 88 c N 2.044 120.667 118.600 0.038 0.000 2.362 88 c HA 0.806 5.370 4.570 -0.011 0.000 0.363 88 c C -0.495 173.456 174.090 -0.231 0.000 1.220 88 c CA -0.496 55.460 56.329 -0.622 0.000 2.379 88 c CB 1.323 43.100 42.510 -1.222 0.000 2.351 88 c HN 0.872 nan 8.230 nan 0.000 0.582 89 Q N 1.419 120.994 119.800 -0.375 0.000 2.378 89 Q HA 0.526 4.860 4.340 -0.011 0.000 0.262 89 Q C -1.250 174.517 176.000 -0.390 0.000 0.978 89 Q CA 0.202 55.740 55.803 -0.441 0.000 0.918 89 Q CB 2.309 30.711 28.738 -0.560 0.000 1.415 89 Q HN 1.054 nan 8.270 nan 0.000 0.409 90 S N 2.150 117.621 115.700 -0.382 0.000 2.998 90 S HA 0.797 5.260 4.470 -0.011 0.000 0.321 90 S C -1.840 172.460 174.600 -0.500 0.000 1.171 90 S CA -0.252 57.767 58.200 -0.301 0.000 0.882 90 S CB 0.992 64.205 63.200 0.022 0.000 1.301 90 S HN 0.485 nan 8.310 nan 0.000 0.629 91 Y N 1.684 122.090 120.300 0.177 0.000 2.406 91 Y HA 0.238 4.779 4.550 -0.015 0.000 0.340 91 Y C 1.025 177.098 175.900 0.289 0.000 0.975 91 Y CA -0.584 57.595 58.100 0.132 0.000 1.056 91 Y CB 1.432 39.942 38.460 0.083 0.000 1.210 91 Y HN 0.889 nan 8.280 nan 0.000 0.448 92 D N 1.261 121.849 120.400 0.314 0.000 3.111 92 D HA -0.445 4.188 4.640 -0.011 0.000 0.190 92 D C 1.505 177.907 176.300 0.170 0.000 1.141 92 D CA 3.127 57.279 54.000 0.254 0.000 0.888 92 D CB -0.243 40.590 40.800 0.055 0.000 0.905 92 D HN 0.805 nan 8.370 nan 0.000 0.497 93 S N -3.046 112.706 115.700 0.086 0.000 1.258 93 S HA -0.348 4.116 4.470 -0.011 0.000 0.252 93 S C 1.622 176.188 174.600 -0.057 0.000 0.586 93 S CA 2.201 60.410 58.200 0.015 0.000 1.026 93 S CB -2.179 61.046 63.200 0.041 0.000 0.987 93 S HN 0.703 nan 8.310 nan 0.000 0.492 94 S N 1.755 117.401 115.700 -0.091 0.000 2.264 94 S HA -0.199 4.265 4.470 -0.011 0.000 0.361 94 S C 0.587 174.909 174.600 -0.463 0.000 1.089 94 S CA 2.519 60.575 58.200 -0.240 0.000 1.906 94 S CB -0.774 62.296 63.200 -0.218 0.000 1.538 94 S HN 1.548 nan 8.310 nan 0.000 0.491 95 H N -3.233 115.921 119.070 0.140 0.000 2.784 95 H HA 0.166 4.716 4.556 -0.010 0.000 0.244 95 H C -1.097 174.288 175.328 0.096 0.000 1.218 95 H CA -0.201 55.905 56.048 0.097 0.000 1.810 95 H CB -0.165 29.605 29.762 0.014 0.000 1.717 95 H HN 0.452 nan 8.280 nan 0.000 0.467 96 V N 1.775 121.784 119.914 0.158 0.000 2.583 96 V HA 0.645 4.759 4.120 -0.011 0.000 0.287 96 V C -0.433 175.548 176.094 -0.189 0.000 1.051 96 V CA -0.120 62.111 62.300 -0.116 0.000 1.010 96 V CB 1.210 32.917 31.823 -0.193 0.000 0.988 96 V HN 0.428 nan 8.190 nan 0.000 0.478 97 V N 6.748 126.458 119.914 -0.340 0.000 2.444 97 V HA 0.501 4.615 4.120 -0.011 0.000 0.294 97 V C -0.417 175.475 176.094 -0.337 0.000 1.022 97 V CA -0.322 61.794 62.300 -0.306 0.000 0.850 97 V CB 1.251 32.776 31.823 -0.497 0.000 0.992 97 V HN 0.846 nan 8.190 nan 0.000 0.426 98 F N 2.265 122.141 119.950 -0.122 0.000 2.422 98 F HA 0.699 5.216 4.527 -0.016 0.000 0.333 98 F C 1.220 177.016 175.800 -0.006 0.000 1.095 98 F CA -0.002 57.955 58.000 -0.073 0.000 1.038 98 F CB 1.645 40.568 39.000 -0.129 0.000 1.156 98 F HN 0.623 nan 8.300 nan 0.000 0.483 99 G N 0.992 109.940 108.800 0.246 0.000 2.684 99 G HA2 0.328 4.282 3.960 -0.011 0.000 0.255 99 G HA3 0.328 4.282 3.960 -0.011 0.000 0.255 99 G C 1.013 176.105 174.900 0.321 0.000 1.219 99 G CA -0.179 45.056 45.100 0.224 0.000 0.901 99 G HN 0.905 nan 8.290 nan 0.000 0.548 100 G N -1.319 107.625 108.800 0.240 0.000 2.511 100 G HA2 0.460 4.413 3.960 -0.011 0.000 0.217 100 G HA3 0.460 4.413 3.960 -0.011 0.000 0.217 100 G C 0.942 176.017 174.900 0.290 0.000 1.133 100 G CA 0.972 46.209 45.100 0.227 0.000 0.792 100 G HN 2.012 nan 8.290 nan 0.000 0.539 101 G N -1.975 106.955 108.800 0.217 0.000 2.770 101 G HA2 0.236 4.190 3.960 -0.011 0.000 0.686 101 G HA3 0.236 4.190 3.960 -0.011 0.000 0.686 101 G C -0.693 174.167 174.900 -0.067 0.000 1.180 101 G CA -0.385 44.626 45.100 -0.149 0.000 0.767 101 G HN 0.559 nan 8.290 nan 0.000 0.646 102 T N 1.765 116.263 114.554 -0.093 0.000 2.809 102 T HA 0.537 4.880 4.350 -0.011 0.000 0.284 102 T C 0.100 174.822 174.700 0.036 0.000 0.992 102 T CA -0.589 61.529 62.100 0.030 0.000 0.957 102 T CB 1.641 70.575 68.868 0.110 0.000 0.942 102 T HN 0.743 nan 8.240 nan 0.000 0.439 103 K N 3.489 123.907 120.400 0.031 0.000 2.285 103 K HA 0.441 4.755 4.320 -0.011 0.000 0.286 103 K C -0.862 175.788 176.600 0.084 0.000 1.072 103 K CA -0.871 55.446 56.287 0.050 0.000 0.913 103 K CB 0.103 32.620 32.500 0.029 0.000 1.067 103 K HN 0.406 nan 8.250 nan 0.000 0.479 104 L N 4.388 125.697 121.223 0.143 0.000 2.272 104 L HA 0.485 4.819 4.340 -0.011 0.000 0.289 104 L C -0.970 175.956 176.870 0.095 0.000 1.032 104 L CA 0.328 55.244 54.840 0.126 0.000 0.810 104 L CB 1.432 43.606 42.059 0.191 0.000 1.205 104 L HN 0.688 nan 8.230 nan 0.000 0.422 105 T N 4.851 119.437 114.554 0.052 0.000 2.771 105 T HA 0.489 4.833 4.350 -0.011 0.000 0.281 105 T C -0.419 174.296 174.700 0.025 0.000 0.982 105 T CA -0.373 61.750 62.100 0.038 0.000 0.978 105 T CB 1.278 70.162 68.868 0.026 0.000 0.930 105 T HN 0.366 nan 8.240 nan 0.000 0.447 106 V N 5.772 125.703 119.914 0.028 0.000 2.385 106 V HA 0.308 4.422 4.120 -0.011 0.000 0.269 106 V C 0.571 176.671 176.094 0.009 0.000 1.043 106 V CA -0.655 61.653 62.300 0.014 0.000 0.906 106 V CB 0.328 32.162 31.823 0.020 0.000 0.995 106 V HN 0.735 nan 8.190 nan 0.000 0.467 107 L N 0.000 121.224 121.223 0.001 0.000 2.949 107 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 107 L CA 0.000 54.840 54.840 0.001 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502