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 2xai_1_F DATA FIRST_RESID 2 DATA SEQUENCE DVFLMIRRHK TTIFTDAKES STVFELKRIV EGILKRPPDE QRLYKDDQLL DATA SEQUENCE DDGKTLGECG FTSQTARPQA PATVGLAFRA DDTFEALCIE PFSSPPELPD DATA SEQUENCE VMKPQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.128 176.300 -0.286 0.000 2.045 2 D CA 0.000 53.883 54.000 -0.195 0.000 0.868 2 D CB 0.000 40.711 40.800 -0.149 0.000 0.688 3 V N 2.825 122.424 119.914 -0.524 0.000 2.932 3 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 3 V C -1.097 174.646 176.094 -0.585 0.000 1.147 3 V CA -0.676 61.401 62.300 -0.372 0.000 0.951 3 V CB 2.116 33.871 31.823 -0.113 0.000 1.031 3 V HN 0.391 nan 8.190 nan 0.000 0.426 4 F N 4.881 124.809 119.950 -0.036 0.000 2.477 4 F HA 0.742 5.269 4.527 0.000 0.000 0.335 4 F C -0.060 175.663 175.800 -0.128 0.000 1.130 4 F CA -0.588 57.382 58.000 -0.050 0.000 0.948 4 F CB 1.455 40.456 39.000 0.001 0.000 1.154 4 F HN 0.101 nan 8.300 nan 0.000 0.439 5 L N 3.213 124.407 121.223 -0.049 0.000 2.301 5 L HA 0.648 4.988 4.340 -0.000 0.000 0.264 5 L C -0.633 176.073 176.870 -0.274 0.000 1.016 5 L CA -1.057 53.651 54.840 -0.221 0.000 0.821 5 L CB 2.386 44.244 42.059 -0.335 0.000 1.346 5 L HN 0.582 nan 8.230 nan 0.000 0.429 6 M N 2.914 122.300 119.600 -0.357 0.000 2.043 6 M HA 0.471 4.951 4.480 -0.000 0.000 0.322 6 M C -0.966 175.164 176.300 -0.284 0.000 0.962 6 M CA -0.342 54.667 55.300 -0.484 0.000 0.927 6 M CB 1.446 33.735 32.600 -0.518 0.000 1.466 6 M HN 0.383 nan 8.290 nan 0.000 0.412 7 I N 4.448 124.890 120.570 -0.212 0.000 2.312 7 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 7 I C -0.015 176.051 176.117 -0.086 0.000 1.031 7 I CA -0.386 60.840 61.300 -0.124 0.000 1.293 7 I CB 0.387 38.338 38.000 -0.082 0.000 1.403 7 I HN 0.568 nan 8.210 nan 0.000 0.484 8 R N 6.453 126.904 120.500 -0.082 0.000 2.599 8 R HA 0.764 5.104 4.340 -0.000 0.000 0.295 8 R C -0.651 175.602 176.300 -0.078 0.000 0.963 8 R CA -0.982 55.076 56.100 -0.070 0.000 0.883 8 R CB 2.929 33.171 30.300 -0.098 0.000 1.171 8 R HN 0.628 nan 8.270 nan 0.000 0.450 9 R N 1.952 122.419 120.500 -0.054 0.000 2.536 9 R HA 0.214 4.554 4.340 -0.000 0.000 0.269 9 R C -0.685 175.666 176.300 0.084 0.000 1.113 9 R CA -0.358 55.721 56.100 -0.035 0.000 0.948 9 R CB 0.766 31.009 30.300 -0.094 0.000 1.237 9 R HN 0.878 nan 8.270 nan 0.000 0.441 10 H N 1.846 120.861 119.070 -0.092 0.000 1.452 10 H HA -0.263 4.293 4.556 -0.000 0.000 0.090 10 H C -0.345 174.961 175.328 -0.036 0.000 0.836 10 H CA 2.232 58.247 56.048 -0.054 0.000 1.901 10 H CB -0.450 29.296 29.762 -0.026 0.000 2.257 10 H HN 0.687 nan 8.280 nan 0.000 0.961 11 K N 1.486 121.989 120.400 0.172 0.000 2.681 11 K HA 0.218 4.538 4.320 -0.000 0.000 0.211 11 K C -0.276 176.397 176.600 0.122 0.000 1.075 11 K CA 0.579 56.936 56.287 0.115 0.000 1.141 11 K CB 0.655 33.220 32.500 0.108 0.000 0.896 11 K HN 0.494 nan 8.250 nan 0.000 0.470 12 T N -2.294 112.326 114.554 0.109 0.000 2.908 12 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 12 T C -0.343 174.420 174.700 0.105 0.000 1.034 12 T CA -0.498 61.667 62.100 0.108 0.000 1.010 12 T CB 2.250 71.171 68.868 0.089 0.000 1.068 12 T HN -0.151 nan 8.240 nan 0.000 0.481 13 T N 3.149 117.786 114.554 0.139 0.000 3.143 13 T HA 0.446 4.796 4.350 -0.000 0.000 0.312 13 T C -0.657 174.141 174.700 0.164 0.000 0.986 13 T CA -0.527 61.657 62.100 0.141 0.000 1.024 13 T CB 0.538 69.567 68.868 0.268 0.000 1.030 13 T HN 0.680 nan 8.240 nan 0.000 0.448 14 I N 3.498 124.107 120.570 0.066 0.000 2.321 14 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 14 I C -0.679 175.455 176.117 0.028 0.000 0.998 14 I CA -0.721 60.640 61.300 0.100 0.000 1.227 14 I CB 1.049 39.078 38.000 0.049 0.000 1.368 14 I HN 0.565 nan 8.210 nan 0.000 0.466 15 F N 4.645 124.613 119.950 0.031 0.000 2.390 15 F HA 0.371 4.898 4.527 -0.000 0.000 0.361 15 F C 0.665 176.488 175.800 0.038 0.000 1.124 15 F CA -0.062 57.959 58.000 0.035 0.000 1.149 15 F CB 1.375 40.396 39.000 0.035 0.000 1.160 15 F HN 0.353 nan 8.300 nan 0.000 0.501 16 T N 2.167 116.792 114.554 0.119 0.000 2.883 16 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 16 T C -1.345 173.381 174.700 0.043 0.000 1.158 16 T CA -0.810 61.341 62.100 0.085 0.000 1.007 16 T CB 1.297 70.181 68.868 0.026 0.000 1.186 16 T HN 0.593 nan 8.240 nan 0.000 0.499 17 D N 1.158 121.554 120.400 -0.007 0.000 2.384 17 D HA 0.837 5.477 4.640 -0.000 0.000 0.250 17 D C -0.519 175.661 176.300 -0.199 0.000 1.029 17 D CA -0.701 53.165 54.000 -0.224 0.000 0.990 17 D CB 1.568 42.117 40.800 -0.419 0.000 1.175 17 D HN 0.829 nan 8.370 nan 0.000 0.532 18 A N -0.438 122.222 122.820 -0.266 0.000 2.544 18 A HA 0.487 4.807 4.320 -0.000 0.000 0.291 18 A C -1.364 176.128 177.584 -0.155 0.000 1.055 18 A CA -1.114 50.827 52.037 -0.161 0.000 0.651 18 A CB 0.975 19.914 19.000 -0.102 0.000 1.296 18 A HN 0.349 nan 8.150 nan 0.000 0.431 19 K N 1.206 121.552 120.400 -0.090 0.000 2.368 19 K HA 0.107 4.426 4.320 -0.000 0.000 0.282 19 K C 1.023 177.604 176.600 -0.033 0.000 1.035 19 K CA 0.074 56.324 56.287 -0.062 0.000 0.973 19 K CB 1.082 33.562 32.500 -0.034 0.000 0.957 19 K HN 0.890 nan 8.250 nan 0.000 0.474 20 E N 1.652 121.838 120.200 -0.025 0.000 2.219 20 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 20 E C 1.185 177.797 176.600 0.020 0.000 0.998 20 E CA 1.675 58.083 56.400 0.012 0.000 0.818 20 E CB 0.328 30.037 29.700 0.016 0.000 0.741 20 E HN 0.620 nan 8.360 nan 0.000 0.477 21 S N -0.082 115.624 115.700 0.009 0.000 2.478 21 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 21 S C 1.110 175.721 174.600 0.018 0.000 1.008 21 S CA 0.246 58.454 58.200 0.013 0.000 0.928 21 S CB -0.064 63.141 63.200 0.008 0.000 0.781 21 S HN 0.234 nan 8.310 nan 0.000 0.518 22 S N 2.229 117.938 115.700 0.015 0.000 2.569 22 S HA 0.334 4.803 4.470 -0.000 0.000 0.274 22 S C 0.352 174.977 174.600 0.042 0.000 1.353 22 S CA 0.114 58.328 58.200 0.024 0.000 1.023 22 S CB 0.164 63.368 63.200 0.007 0.000 0.876 22 S HN 0.701 nan 8.310 nan 0.000 0.540 23 T N -0.594 113.995 114.554 0.060 0.000 2.943 23 T HA 0.442 4.792 4.350 -0.000 0.000 0.284 23 T C 1.265 176.022 174.700 0.094 0.000 1.015 23 T CA -0.624 61.525 62.100 0.082 0.000 1.042 23 T CB 1.049 69.983 68.868 0.110 0.000 1.055 23 T HN 0.498 nan 8.240 nan 0.000 0.500 24 V N 1.128 121.102 119.914 0.100 0.000 2.527 24 V HA -0.121 3.999 4.120 -0.000 0.000 0.255 24 V C 1.950 178.114 176.094 0.116 0.000 1.081 24 V CA 2.114 64.474 62.300 0.100 0.000 1.092 24 V CB -1.267 30.604 31.823 0.081 0.000 0.673 24 V HN 0.880 nan 8.190 nan 0.000 0.470 25 F N 1.482 121.439 119.950 0.012 0.000 2.128 25 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 25 F C 2.358 178.169 175.800 0.019 0.000 1.100 25 F CA 1.789 59.797 58.000 0.014 0.000 1.260 25 F CB -0.249 38.757 39.000 0.009 0.000 1.009 25 F HN 0.256 nan 8.300 nan 0.000 0.476 26 E N 0.130 120.276 120.200 -0.091 0.000 2.338 26 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 26 E C 1.974 178.472 176.600 -0.170 0.000 1.007 26 E CA 0.945 57.240 56.400 -0.175 0.000 0.849 26 E CB -0.339 29.352 29.700 -0.015 0.000 0.774 26 E HN 0.407 nan 8.360 nan 0.000 0.506 27 L N 1.538 122.693 121.223 -0.113 0.000 2.131 27 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 27 L C 1.829 178.637 176.870 -0.103 0.000 1.087 27 L CA 1.657 56.450 54.840 -0.079 0.000 0.767 27 L CB -0.022 42.021 42.059 -0.028 0.000 0.917 27 L HN -0.165 nan 8.230 nan 0.000 0.441 28 K N -0.823 119.486 120.400 -0.151 0.000 2.211 28 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 28 K C 2.072 178.570 176.600 -0.170 0.000 1.047 28 K CA 0.838 57.044 56.287 -0.136 0.000 0.935 28 K CB -0.096 32.311 32.500 -0.154 0.000 0.728 28 K HN 0.251 nan 8.250 nan 0.000 0.452 29 R N 0.575 120.913 120.500 -0.271 0.000 2.090 29 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 29 R C 2.164 178.404 176.300 -0.099 0.000 1.110 29 R CA 0.867 56.843 56.100 -0.206 0.000 0.973 29 R CB -0.397 29.759 30.300 -0.239 0.000 0.869 29 R HN 0.186 nan 8.270 nan 0.000 0.440 30 I N 0.595 121.115 120.570 -0.083 0.000 2.252 30 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 30 I C 2.474 178.583 176.117 -0.013 0.000 1.102 30 I CA 0.951 62.226 61.300 -0.041 0.000 1.385 30 I CB -1.121 36.856 38.000 -0.039 0.000 1.064 30 I HN -0.144 nan 8.210 nan 0.000 0.414 31 V N 1.038 120.949 119.914 -0.006 0.000 2.255 31 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 31 V C 2.598 178.721 176.094 0.048 0.000 1.051 31 V CA 2.144 64.468 62.300 0.040 0.000 1.018 31 V CB -0.803 31.063 31.823 0.071 0.000 0.641 31 V HN 0.446 nan 8.190 nan 0.000 0.445 32 E N 0.969 121.180 120.200 0.019 0.000 2.065 32 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 32 E C 1.904 178.505 176.600 0.002 0.000 1.016 32 E CA 1.752 58.155 56.400 0.004 0.000 0.818 32 E CB -0.658 29.027 29.700 -0.026 0.000 0.749 32 E HN 0.561 nan 8.360 nan 0.000 0.453 33 G N -0.626 108.172 108.800 -0.004 0.000 3.186 33 G HA2 0.103 4.063 3.960 -0.000 0.000 0.214 33 G HA3 0.103 4.063 3.960 -0.000 0.000 0.214 33 G C 0.903 175.811 174.900 0.013 0.000 1.222 33 G CA 0.316 45.416 45.100 0.000 0.000 0.921 33 G HN 0.326 nan 8.290 nan 0.000 0.504 34 I N -1.731 118.854 120.570 0.026 0.000 3.557 34 I HA 0.130 4.300 4.170 -0.000 0.000 0.259 34 I C 1.724 177.871 176.117 0.050 0.000 1.108 34 I CA -0.066 61.258 61.300 0.039 0.000 1.536 34 I CB -0.010 38.020 38.000 0.050 0.000 1.727 34 I HN -0.050 nan 8.210 nan 0.000 0.408 35 L N 1.889 123.159 121.223 0.079 0.000 2.610 35 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 35 L C 0.998 177.884 176.870 0.026 0.000 1.149 35 L CA 0.612 55.510 54.840 0.098 0.000 0.872 35 L CB -1.135 41.065 42.059 0.235 0.000 0.992 35 L HN 0.438 nan 8.230 nan 0.000 0.447 36 K N 1.231 121.634 120.400 0.006 0.000 3.619 36 K HA -0.163 4.157 4.320 -0.000 0.000 0.275 36 K C -0.088 176.456 176.600 -0.093 0.000 0.993 36 K CA 1.038 57.306 56.287 -0.033 0.000 0.787 36 K CB -2.441 30.039 32.500 -0.032 0.000 1.431 36 K HN 0.411 nan 8.250 nan 0.000 0.451 37 R N -0.800 119.645 120.500 -0.093 0.000 2.673 37 R HA 0.579 4.919 4.340 -0.000 0.000 0.281 37 R C -3.072 173.194 176.300 -0.057 0.000 0.991 37 R CA -2.364 53.636 56.100 -0.166 0.000 0.896 37 R CB 2.131 32.185 30.300 -0.410 0.000 1.201 37 R HN 0.279 nan 8.270 nan 0.000 0.457 38 P HA 0.232 nan 4.420 nan 0.000 0.278 38 P C -1.941 175.399 177.300 0.066 0.000 1.238 38 P CA -1.443 61.663 63.100 0.010 0.000 0.794 38 P CB 0.579 32.285 31.700 0.009 0.000 0.955 39 P HA -0.228 nan 4.420 nan 0.000 0.216 39 P C 1.051 178.479 177.300 0.213 0.000 1.150 39 P CA 1.617 64.793 63.100 0.127 0.000 0.843 39 P CB -0.277 31.497 31.700 0.123 0.000 0.787 40 D N -0.025 120.490 120.400 0.192 0.000 2.310 40 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 40 D C 0.672 177.112 176.300 0.234 0.000 0.965 40 D CA 0.888 55.008 54.000 0.200 0.000 0.879 40 D CB -0.632 40.247 40.800 0.132 0.000 0.921 40 D HN 0.316 nan 8.370 nan 0.000 0.510 41 E N 0.310 120.622 120.200 0.187 0.000 2.349 41 E HA 0.155 4.505 4.350 -0.000 0.000 0.201 41 E C 0.026 176.930 176.600 0.506 0.000 1.087 41 E CA -0.113 56.400 56.400 0.189 0.000 1.128 41 E CB 0.203 29.899 29.700 -0.007 0.000 1.188 41 E HN 0.398 nan 8.360 nan 0.000 0.445 42 Q N 0.766 120.903 119.800 0.563 0.000 2.397 42 Q HA 0.504 4.844 4.340 -0.000 0.000 0.275 42 Q C -0.671 175.414 176.000 0.141 0.000 1.090 42 Q CA -0.703 55.366 55.803 0.443 0.000 0.809 42 Q CB 2.610 31.523 28.738 0.292 0.000 1.362 42 Q HN 0.023 nan 8.270 nan 0.000 0.431 43 R N 1.868 122.357 120.500 -0.018 0.000 2.515 43 R HA 0.473 4.812 4.340 -0.000 0.000 0.291 43 R C -1.260 174.971 176.300 -0.116 0.000 1.046 43 R CA -0.523 55.432 56.100 -0.241 0.000 0.914 43 R CB 1.484 31.453 30.300 -0.552 0.000 1.191 43 R HN 0.467 nan 8.270 nan 0.000 0.435 44 L N 3.840 124.967 121.223 -0.160 0.000 2.295 44 L HA 0.525 4.865 4.340 -0.000 0.000 0.285 44 L C -0.829 175.941 176.870 -0.167 0.000 1.035 44 L CA -0.730 54.076 54.840 -0.056 0.000 0.806 44 L CB 0.791 42.850 42.059 0.001 0.000 1.214 44 L HN 0.480 nan 8.230 nan 0.000 0.426 45 Y N 1.892 122.183 120.300 -0.015 0.000 2.524 45 Y HA 0.469 5.019 4.550 -0.000 0.000 0.344 45 Y C -0.076 175.849 175.900 0.042 0.000 1.012 45 Y CA -0.796 57.299 58.100 -0.009 0.000 1.068 45 Y CB 2.203 40.640 38.460 -0.039 0.000 1.249 45 Y HN 0.379 nan 8.280 nan 0.000 0.468 46 K N 2.716 123.234 120.400 0.197 0.000 2.502 46 K HA 0.284 4.603 4.320 -0.000 0.000 0.254 46 K C -1.077 175.587 176.600 0.107 0.000 0.947 46 K CA -0.269 56.113 56.287 0.158 0.000 0.834 46 K CB 0.814 33.357 32.500 0.072 0.000 1.112 46 K HN 0.890 nan 8.250 nan 0.000 0.427 47 D N 1.630 122.080 120.400 0.083 0.000 3.935 47 D HA -0.244 4.396 4.640 -0.000 0.000 0.149 47 D C -0.472 175.849 176.300 0.035 0.000 0.932 47 D CA 1.133 55.157 54.000 0.039 0.000 1.083 47 D CB -0.356 40.460 40.800 0.026 0.000 0.549 47 D HN 0.706 nan 8.370 nan 0.000 0.577 48 D N 1.677 122.098 120.400 0.035 0.000 2.795 48 D HA 0.345 4.985 4.640 -0.000 0.000 0.335 48 D C -0.975 175.406 176.300 0.134 0.000 1.262 48 D CA 0.147 54.170 54.000 0.039 0.000 0.885 48 D CB -0.100 40.680 40.800 -0.033 0.000 1.047 48 D HN 0.147 nan 8.370 nan 0.000 0.500 49 Q N 0.900 120.834 119.800 0.224 0.000 2.269 49 Q HA 0.285 4.625 4.340 -0.000 0.000 0.263 49 Q C -0.846 175.200 176.000 0.076 0.000 0.983 49 Q CA -0.980 54.904 55.803 0.136 0.000 0.777 49 Q CB 2.808 31.570 28.738 0.039 0.000 1.273 49 Q HN 0.204 nan 8.270 nan 0.000 0.440 50 L N 3.482 124.634 121.223 -0.118 0.000 2.513 50 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 50 L C -1.019 175.673 176.870 -0.297 0.000 1.187 50 L CA 0.645 55.147 54.840 -0.564 0.000 0.895 50 L CB 0.173 41.908 42.059 -0.540 0.000 1.147 50 L HN 0.579 nan 8.230 nan 0.000 0.483 51 L N 3.575 124.623 121.223 -0.291 0.000 2.436 51 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 51 L C 0.102 176.892 176.870 -0.133 0.000 1.168 51 L CA -0.440 54.308 54.840 -0.153 0.000 0.815 51 L CB 0.564 42.571 42.059 -0.087 0.000 1.109 51 L HN 0.668 nan 8.230 nan 0.000 0.462 52 D N 0.581 120.931 120.400 -0.084 0.000 2.280 52 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 52 D C 0.577 176.864 176.300 -0.022 0.000 1.129 52 D CA -0.303 53.662 54.000 -0.059 0.000 0.848 52 D CB 1.101 41.870 40.800 -0.052 0.000 1.107 52 D HN 0.351 nan 8.370 nan 0.000 0.471 53 D N 2.737 123.137 120.400 0.000 0.000 2.203 53 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 53 D C 1.928 178.266 176.300 0.063 0.000 0.997 53 D CA 1.331 55.374 54.000 0.071 0.000 0.863 53 D CB -0.125 40.738 40.800 0.105 0.000 0.928 53 D HN 0.674 nan 8.370 nan 0.000 0.458 54 G N 0.260 109.063 108.800 0.005 0.000 2.448 54 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 54 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 54 G C 0.929 175.834 174.900 0.008 0.000 1.135 54 G CA 0.207 45.305 45.100 -0.004 0.000 0.784 54 G HN 0.110 nan 8.290 nan 0.000 0.543 55 K N 1.327 121.729 120.400 0.002 0.000 2.219 55 K HA 0.199 4.519 4.320 -0.000 0.000 0.258 55 K C 0.777 177.386 176.600 0.015 0.000 1.008 55 K CA -0.036 56.248 56.287 -0.005 0.000 0.928 55 K CB 0.609 33.092 32.500 -0.029 0.000 0.983 55 K HN 0.261 nan 8.250 nan 0.000 0.484 56 T N -1.541 113.018 114.554 0.009 0.000 2.868 56 T HA 0.198 4.548 4.350 -0.000 0.000 0.292 56 T C 1.870 176.587 174.700 0.028 0.000 1.028 56 T CA -0.675 61.439 62.100 0.024 0.000 1.059 56 T CB 0.467 69.345 68.868 0.017 0.000 0.991 56 T HN 0.425 nan 8.240 nan 0.000 0.531 57 L N 1.631 122.898 121.223 0.073 0.000 2.042 57 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 57 L C 3.020 179.940 176.870 0.084 0.000 1.076 57 L CA 1.738 56.675 54.840 0.161 0.000 0.749 57 L CB -1.243 40.947 42.059 0.217 0.000 0.893 57 L HN 0.994 nan 8.230 nan 0.000 0.432 58 G N -0.565 108.266 108.800 0.052 0.000 2.470 58 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 58 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 58 G C 1.430 176.305 174.900 -0.041 0.000 1.121 58 G CA 0.424 45.532 45.100 0.013 0.000 0.766 58 G HN 0.439 nan 8.290 nan 0.000 0.553 59 E N -0.850 119.321 120.200 -0.050 0.000 2.299 59 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 59 E C 1.868 178.394 176.600 -0.124 0.000 0.998 59 E CA 0.269 56.628 56.400 -0.068 0.000 0.851 59 E CB 0.067 29.740 29.700 -0.044 0.000 0.795 59 E HN 0.428 nan 8.360 nan 0.000 0.492 60 C N 0.143 119.325 119.300 -0.197 0.000 2.626 60 C HA 0.291 4.751 4.460 -0.000 0.000 0.266 60 C C 1.525 176.213 174.990 -0.503 0.000 1.317 60 C CA 0.301 59.114 59.018 -0.340 0.000 1.716 60 C CB -0.847 26.640 27.740 -0.421 0.000 1.819 60 C HN 0.629 nan 8.230 nan 0.000 0.578 61 G N 0.471 109.061 108.800 -0.350 0.000 2.130 61 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 61 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 61 G C -0.298 174.476 174.900 -0.211 0.000 0.999 61 G CA -0.534 44.414 45.100 -0.254 0.000 0.686 61 G HN 0.375 nan 8.290 nan 0.000 0.515 62 F N 2.554 122.503 119.950 -0.001 0.000 2.377 62 F HA 0.533 5.060 4.527 -0.000 0.000 0.360 62 F C 1.109 176.911 175.800 0.003 0.000 1.147 62 F CA -0.526 57.475 58.000 0.002 0.000 1.170 62 F CB 0.571 39.566 39.000 -0.007 0.000 1.339 62 F HN 0.004 nan 8.300 nan 0.000 0.552 63 T N -0.247 114.416 114.554 0.181 0.000 2.889 63 T HA 0.207 4.557 4.350 -0.000 0.000 0.278 63 T C 1.305 176.072 174.700 0.112 0.000 0.995 63 T CA -0.174 61.991 62.100 0.108 0.000 0.966 63 T CB 1.481 70.392 68.868 0.072 0.000 1.237 63 T HN 0.450 nan 8.240 nan 0.000 0.591 64 S N -0.057 115.696 115.700 0.089 0.000 2.387 64 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 64 S C 1.625 176.287 174.600 0.103 0.000 1.026 64 S CA 0.845 59.108 58.200 0.104 0.000 0.972 64 S CB -0.467 62.783 63.200 0.084 0.000 0.814 64 S HN 0.562 nan 8.310 nan 0.000 0.477 65 Q N 0.226 120.074 119.800 0.080 0.000 2.466 65 Q HA 0.263 4.603 4.340 -0.000 0.000 0.210 65 Q C 1.307 177.353 176.000 0.076 0.000 0.961 65 Q CA 0.878 56.722 55.803 0.068 0.000 0.953 65 Q CB 0.095 28.863 28.738 0.050 0.000 1.011 65 Q HN 0.596 nan 8.270 nan 0.000 0.516 66 T N -1.868 112.746 114.554 0.101 0.000 3.048 66 T HA 0.374 4.724 4.350 -0.000 0.000 0.254 66 T C -0.307 174.473 174.700 0.135 0.000 0.942 66 T CA 0.410 62.579 62.100 0.115 0.000 0.931 66 T CB 0.683 69.632 68.868 0.134 0.000 1.220 66 T HN 0.059 nan 8.240 nan 0.000 0.503 67 A N 2.004 124.914 122.820 0.150 0.000 2.978 67 A HA 0.708 5.028 4.320 -0.000 0.000 0.341 67 A C -0.197 177.530 177.584 0.239 0.000 1.105 67 A CA -0.542 51.581 52.037 0.144 0.000 0.819 67 A CB 0.234 19.288 19.000 0.091 0.000 1.080 67 A HN 0.264 nan 8.150 nan 0.000 0.476 68 R N 1.434 122.037 120.500 0.172 0.000 2.596 68 R HA 0.458 4.798 4.340 -0.000 0.000 0.267 68 R C -1.773 174.493 176.300 -0.057 0.000 1.026 68 R CA -1.931 54.246 56.100 0.128 0.000 1.087 68 R CB 0.857 31.183 30.300 0.043 0.000 1.132 68 R HN 0.209 nan 8.270 nan 0.000 0.531 69 P HA -0.251 nan 4.420 nan 0.000 0.215 69 P C 0.775 177.953 177.300 -0.205 0.000 1.157 69 P CA 1.351 64.061 63.100 -0.651 0.000 0.874 69 P CB 0.208 31.414 31.700 -0.824 0.000 0.790 70 Q N -0.541 119.174 119.800 -0.141 0.000 2.451 70 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 70 Q C 0.251 176.250 176.000 -0.002 0.000 0.947 70 Q CA 0.864 56.633 55.803 -0.057 0.000 0.937 70 Q CB 0.012 28.716 28.738 -0.057 0.000 1.025 70 Q HN 0.108 nan 8.270 nan 0.000 0.511 71 A N 1.859 124.684 122.820 0.008 0.000 3.156 71 A HA 0.520 4.840 4.320 -0.000 0.000 0.311 71 A C -2.815 174.800 177.584 0.051 0.000 1.129 71 A CA -1.202 50.859 52.037 0.039 0.000 0.809 71 A CB 0.824 19.844 19.000 0.034 0.000 1.257 71 A HN 0.035 nan 8.150 nan 0.000 0.491 72 P HA 0.374 nan 4.420 nan 0.000 0.271 72 P C 0.245 177.529 177.300 -0.026 0.000 1.216 72 P CA 0.173 63.286 63.100 0.022 0.000 0.771 72 P CB 1.124 32.804 31.700 -0.033 0.000 0.864 73 A N 3.042 125.825 122.820 -0.062 0.000 2.371 73 A HA 0.423 4.743 4.320 -0.000 0.000 0.257 73 A C 0.217 177.699 177.584 -0.170 0.000 1.089 73 A CA 0.078 52.072 52.037 -0.070 0.000 0.794 73 A CB -0.239 18.742 19.000 -0.031 0.000 1.029 73 A HN 0.474 nan 8.150 nan 0.000 0.488 74 T N 1.805 116.318 114.554 -0.069 0.000 2.806 74 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 74 T C -0.342 174.330 174.700 -0.047 0.000 0.966 74 T CA -0.115 61.934 62.100 -0.085 0.000 1.060 74 T CB 0.778 69.619 68.868 -0.045 0.000 0.927 74 T HN 0.401 nan 8.240 nan 0.000 0.485 75 V N 3.120 122.978 119.914 -0.093 0.000 2.409 75 V HA 0.609 4.729 4.120 -0.000 0.000 0.291 75 V C 0.763 176.857 176.094 0.001 0.000 1.020 75 V CA -0.935 61.358 62.300 -0.012 0.000 0.848 75 V CB 1.725 33.498 31.823 -0.084 0.000 0.990 75 V HN 1.024 nan 8.190 nan 0.000 0.430 76 G N 4.010 112.849 108.800 0.065 0.000 2.390 76 G HA2 0.532 4.492 3.960 -0.000 0.000 0.270 76 G HA3 0.532 4.492 3.960 -0.000 0.000 0.270 76 G C -1.054 173.895 174.900 0.081 0.000 1.211 76 G CA -0.224 44.898 45.100 0.036 0.000 0.842 76 G HN 0.580 nan 8.290 nan 0.000 0.519 77 L N 2.360 123.575 121.223 -0.014 0.000 2.356 77 L HA 0.845 5.185 4.340 -0.000 0.000 0.277 77 L C -0.064 176.737 176.870 -0.115 0.000 0.996 77 L CA -0.778 54.030 54.840 -0.053 0.000 0.822 77 L CB 1.722 43.694 42.059 -0.146 0.000 1.256 77 L HN 0.701 nan 8.230 nan 0.000 0.413 78 A N 4.064 126.868 122.820 -0.028 0.000 2.371 78 A HA 0.821 5.141 4.320 -0.000 0.000 0.311 78 A C -1.256 176.466 177.584 0.230 0.000 1.068 78 A CA -0.416 51.640 52.037 0.031 0.000 0.744 78 A CB 0.684 19.776 19.000 0.152 0.000 1.239 78 A HN 0.536 nan 8.150 nan 0.000 0.435 79 F N 0.543 120.689 119.950 0.326 0.000 2.461 79 F HA 0.752 5.279 4.527 0.000 0.000 0.337 79 F C 1.025 177.038 175.800 0.356 0.000 1.079 79 F CA -0.952 57.245 58.000 0.329 0.000 1.032 79 F CB 1.294 40.382 39.000 0.146 0.000 1.327 79 F HN 0.699 nan 8.300 nan 0.000 0.491 80 R N 0.575 121.209 120.500 0.222 0.000 2.561 80 R HA 0.850 5.190 4.340 -0.000 0.000 0.297 80 R C -1.686 174.572 176.300 -0.070 0.000 0.969 80 R CA -0.943 55.079 56.100 -0.130 0.000 0.879 80 R CB 1.584 31.369 30.300 -0.857 0.000 1.178 80 R HN 0.620 nan 8.270 nan 0.000 0.445 81 A N 2.708 125.515 122.820 -0.021 0.000 2.260 81 A HA 0.567 4.887 4.320 -0.000 0.000 0.308 81 A C 0.871 178.424 177.584 -0.051 0.000 1.254 81 A CA 0.595 52.619 52.037 -0.023 0.000 0.874 81 A CB -0.391 18.620 19.000 0.018 0.000 1.153 81 A HN 1.272 nan 8.150 nan 0.000 0.527 82 D N 1.026 121.389 120.400 -0.063 0.000 3.927 82 D HA -0.340 4.300 4.640 -0.000 0.000 0.142 82 D C 1.219 177.468 176.300 -0.086 0.000 0.830 82 D CA 3.006 56.969 54.000 -0.062 0.000 1.091 82 D CB -1.545 39.234 40.800 -0.036 0.000 0.495 82 D HN 1.481 nan 8.370 nan 0.000 0.489 83 D N -0.709 119.654 120.400 -0.062 0.000 2.249 83 D HA 0.405 5.045 4.640 -0.000 0.000 0.205 83 D C 1.673 177.926 176.300 -0.078 0.000 0.962 83 D CA 2.950 56.913 54.000 -0.061 0.000 0.860 83 D CB -0.271 40.512 40.800 -0.028 0.000 0.955 83 D HN 1.554 nan 8.370 nan 0.000 0.505 84 T N -4.016 110.498 114.554 -0.066 0.000 2.942 84 T HA 0.613 4.963 4.350 -0.000 0.000 0.289 84 T C -0.628 174.043 174.700 -0.048 0.000 1.044 84 T CA -0.826 61.258 62.100 -0.027 0.000 1.023 84 T CB 1.586 70.480 68.868 0.044 0.000 1.123 84 T HN 0.112 nan 8.240 nan 0.000 0.512 85 F N 1.873 121.868 119.950 0.075 0.000 2.396 85 F HA 0.298 4.825 4.527 -0.000 0.000 0.343 85 F C 1.341 177.200 175.800 0.097 0.000 1.104 85 F CA -0.753 57.308 58.000 0.101 0.000 1.161 85 F CB 1.065 40.133 39.000 0.113 0.000 1.146 85 F HN 0.765 nan 8.300 nan 0.000 0.522 86 E N 2.915 123.328 120.200 0.355 0.000 2.415 86 E HA 0.360 4.710 4.350 -0.000 0.000 0.262 86 E C -0.717 175.995 176.600 0.187 0.000 1.038 86 E CA -0.785 55.756 56.400 0.236 0.000 0.921 86 E CB 0.950 30.798 29.700 0.245 0.000 0.950 86 E HN 0.603 nan 8.360 nan 0.000 0.438 87 A N 3.571 126.447 122.820 0.094 0.000 2.401 87 A HA 0.187 4.507 4.320 -0.000 0.000 0.259 87 A C -0.060 177.478 177.584 -0.076 0.000 1.103 87 A CA -0.713 51.329 52.037 0.009 0.000 0.789 87 A CB 0.390 19.382 19.000 -0.014 0.000 1.035 87 A HN 0.646 nan 8.150 nan 0.000 0.491 88 L N 2.788 123.884 121.223 -0.212 0.000 2.700 88 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 88 L C -0.018 176.687 176.870 -0.274 0.000 1.200 88 L CA 0.461 55.104 54.840 -0.329 0.000 0.951 88 L CB -0.382 41.259 42.059 -0.697 0.000 1.226 88 L HN 0.690 nan 8.230 nan 0.000 0.489 89 C N 7.382 126.508 119.300 -0.290 0.000 2.340 89 C HA 0.640 5.100 4.460 -0.000 0.000 0.323 89 C C -0.204 174.563 174.990 -0.372 0.000 1.260 89 C CA -0.922 57.872 59.018 -0.372 0.000 1.464 89 C CB -0.323 27.089 27.740 -0.547 0.000 2.156 89 C HN 0.739 nan 8.230 nan 0.000 0.476 90 I N 5.666 126.069 120.570 -0.279 0.000 2.436 90 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 90 I C -0.259 175.726 176.117 -0.221 0.000 1.010 90 I CA -0.391 60.767 61.300 -0.238 0.000 1.098 90 I CB 1.606 39.477 38.000 -0.216 0.000 1.266 90 I HN 0.524 nan 8.210 nan 0.000 0.434 91 E N 6.822 126.906 120.200 -0.193 0.000 2.223 91 E HA 0.303 4.653 4.350 -0.000 0.000 0.282 91 E C -2.194 174.264 176.600 -0.237 0.000 1.046 91 E CA -1.574 54.733 56.400 -0.155 0.000 0.857 91 E CB 0.830 30.488 29.700 -0.069 0.000 1.055 91 E HN 0.289 nan 8.360 nan 0.000 0.409 92 P HA 0.074 nan 4.420 nan 0.000 0.271 92 P C -0.296 176.897 177.300 -0.178 0.000 1.233 92 P CA -0.084 62.870 63.100 -0.243 0.000 0.789 92 P CB 0.348 31.981 31.700 -0.112 0.000 0.951 93 F N -0.842 119.109 119.950 0.003 0.000 2.368 93 F HA 0.220 4.747 4.527 -0.000 0.000 0.308 93 F C 1.351 177.156 175.800 0.008 0.000 1.198 93 F CA -0.745 57.262 58.000 0.011 0.000 1.130 93 F CB -0.434 38.578 39.000 0.020 0.000 1.300 93 F HN 0.210 nan 8.300 nan 0.000 0.537 94 S N -0.504 115.340 115.700 0.240 0.000 2.566 94 S HA 0.123 4.592 4.470 -0.000 0.000 0.280 94 S C -0.006 174.654 174.600 0.100 0.000 1.343 94 S CA -0.817 57.455 58.200 0.120 0.000 1.036 94 S CB 0.652 63.897 63.200 0.076 0.000 0.866 94 S HN 0.582 nan 8.310 nan 0.000 0.526 95 S N 2.186 117.924 115.700 0.063 0.000 2.452 95 S HA 0.475 4.945 4.470 -0.000 0.000 0.284 95 S C -2.307 172.314 174.600 0.035 0.000 1.171 95 S CA -1.432 56.797 58.200 0.049 0.000 1.064 95 S CB -0.515 62.705 63.200 0.034 0.000 0.967 95 S HN 0.626 nan 8.310 nan 0.000 0.484 96 P HA 0.304 nan 4.420 nan 0.000 0.269 96 P C -2.335 174.974 177.300 0.015 0.000 1.215 96 P CA -0.850 62.262 63.100 0.020 0.000 0.780 96 P CB -0.368 31.343 31.700 0.019 0.000 0.898 97 P HA 0.252 nan 4.420 nan 0.000 0.273 97 P C -0.259 177.045 177.300 0.007 0.000 1.250 97 P CA -0.192 62.913 63.100 0.008 0.000 0.793 97 P CB 0.072 31.775 31.700 0.005 0.000 1.011 98 E N 0.839 121.043 120.200 0.006 0.000 2.414 98 E HA 0.098 4.447 4.350 -0.000 0.000 0.263 98 E C -0.089 176.513 176.600 0.004 0.000 1.000 98 E CA -0.553 55.850 56.400 0.005 0.000 0.914 98 E CB -0.255 29.448 29.700 0.004 0.000 0.948 98 E HN 0.546 nan 8.360 nan 0.000 0.444 99 L N 4.107 125.332 121.223 0.004 0.000 2.540 99 L HA 0.246 4.586 4.340 -0.000 0.000 0.276 99 L C -2.154 174.717 176.870 0.002 0.000 1.212 99 L CA -1.128 53.714 54.840 0.003 0.000 0.893 99 L CB 0.532 42.592 42.059 0.003 0.000 1.138 99 L HN 0.418 nan 8.230 nan 0.000 0.491 100 P HA 0.071 nan 4.420 nan 0.000 0.269 100 P C -0.101 177.199 177.300 0.000 0.000 1.209 100 P CA -0.128 62.972 63.100 0.000 0.000 0.776 100 P CB 0.539 32.238 31.700 -0.001 0.000 0.876 101 D N 1.106 121.506 120.400 0.000 0.000 2.123 101 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 101 D C 1.666 177.966 176.300 0.000 0.000 0.992 101 D CA 1.381 55.382 54.000 0.000 0.000 0.833 101 D CB -0.589 40.211 40.800 0.000 0.000 0.954 101 D HN 0.252 nan 8.370 nan 0.000 0.455 102 V N -1.637 118.277 119.914 -0.000 0.000 3.241 102 V HA -0.058 4.062 4.120 -0.000 0.000 0.269 102 V C 1.685 177.778 176.094 -0.001 0.000 1.151 102 V CA 1.051 63.351 62.300 -0.001 0.000 1.158 102 V CB -0.679 31.143 31.823 -0.001 0.000 0.764 102 V HN 0.106 nan 8.190 nan 0.000 0.508 103 M N -0.652 118.948 119.600 -0.000 0.000 2.333 103 M HA 0.301 4.781 4.480 -0.000 0.000 0.257 103 M C 0.643 176.943 176.300 0.000 0.000 1.078 103 M CA 0.113 55.412 55.300 -0.000 0.000 1.005 103 M CB 0.424 33.024 32.600 -0.001 0.000 1.444 103 M HN 0.206 nan 8.290 nan 0.000 0.496 104 K N 1.620 122.020 120.400 0.001 0.000 2.168 104 K HA 0.296 4.616 4.320 -0.000 0.000 0.258 104 K C -2.271 174.329 176.600 0.001 0.000 1.010 104 K CA -1.380 54.907 56.287 0.001 0.000 0.929 104 K CB 0.102 32.603 32.500 0.001 0.000 0.998 104 K HN -0.097 nan 8.250 nan 0.000 0.479 105 P HA 0.191 nan 4.420 nan 0.000 0.281 105 P C -0.946 176.354 177.300 0.001 0.000 1.249 105 P CA -0.363 62.737 63.100 0.001 0.000 0.810 105 P CB 1.144 32.845 31.700 0.001 0.000 1.008 106 Q N 0.000 119.800 119.800 0.001 0.000 2.315 106 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 106 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 106 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 106 Q HN 0.000 nan 8.270 nan 0.000 0.481