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 1irv_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY MPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.731 174.700 0.052 0.000 1.109 -5 T CA 0.000 62.135 62.100 0.058 0.000 1.349 -5 T CB 0.000 68.923 68.868 0.092 0.000 0.612 -4 E N 0.083 120.335 120.200 0.087 0.000 2.714 -4 E HA 0.377 4.747 4.350 0.033 0.000 0.219 -4 E C -1.029 175.645 176.600 0.123 0.000 0.979 -4 E CA -0.350 56.095 56.400 0.075 0.000 1.092 -4 E CB 0.740 30.479 29.700 0.065 0.000 1.049 -4 E HN 0.484 nan 8.360 nan 0.000 0.487 -3 F N 1.321 121.265 119.950 -0.010 0.000 2.467 -3 F HA 0.481 5.025 4.527 0.028 0.000 0.336 -3 F C -0.871 174.916 175.800 -0.021 0.000 1.123 -3 F CA -0.820 57.171 58.000 -0.015 0.000 0.964 -3 F CB 0.974 39.958 39.000 -0.027 0.000 1.136 -3 F HN -0.399 nan 8.300 nan 0.000 0.447 -2 K N 5.520 125.297 120.400 -1.038 0.000 2.358 -2 K HA 0.679 5.019 4.320 0.033 0.000 0.260 -2 K C -0.095 175.710 176.600 -1.324 0.000 0.956 -2 K CA -0.691 55.045 56.287 -0.919 0.000 0.834 -2 K CB 1.636 33.893 32.500 -0.405 0.000 1.102 -2 K HN 0.915 nan 8.250 nan 0.000 0.431 2 S N 0.209 115.939 115.700 0.051 0.000 2.430 2 S HA 0.487 4.977 4.470 0.033 0.000 0.282 2 S C 1.554 176.208 174.600 0.091 0.000 1.186 2 S CA 0.699 58.932 58.200 0.056 0.000 1.060 2 S CB 0.683 63.907 63.200 0.040 0.000 0.966 2 S HN 1.594 nan 8.310 nan 0.000 0.501 3 A N 5.936 128.814 122.820 0.097 0.000 1.933 3 A HA -0.040 4.300 4.320 0.033 0.000 0.218 3 A C 2.038 179.723 177.584 0.168 0.000 1.175 3 A CA 1.266 53.392 52.037 0.148 0.000 0.628 3 A CB -0.305 18.757 19.000 0.103 0.000 0.814 3 A HN 0.871 nan 8.150 nan 0.000 0.444 4 K N -0.519 119.940 120.400 0.098 0.000 2.296 4 K HA -0.066 4.274 4.320 0.033 0.000 0.200 4 K C 2.019 178.641 176.600 0.037 0.000 1.048 4 K CA 1.295 57.624 56.287 0.070 0.000 0.966 4 K CB 0.004 32.532 32.500 0.047 0.000 0.754 4 K HN 0.548 nan 8.250 nan 0.000 0.466 5 K N 0.804 121.230 120.400 0.044 0.000 2.076 5 K HA -0.052 4.287 4.320 0.033 0.000 0.204 5 K C 2.078 178.682 176.600 0.007 0.000 1.051 5 K CA 1.336 57.639 56.287 0.026 0.000 0.949 5 K CB -0.262 32.259 32.500 0.034 0.000 0.726 5 K HN 0.091 nan 8.250 nan 0.000 0.443 6 G N 0.745 109.569 108.800 0.041 0.000 2.480 6 G HA2 -0.311 3.669 3.960 0.033 0.000 0.216 6 G HA3 -0.311 3.669 3.960 0.033 0.000 0.216 6 G C 1.677 176.373 174.900 -0.340 0.000 1.200 6 G CA 1.179 46.283 45.100 0.007 0.000 0.782 6 G HN 0.461 nan 8.290 nan 0.000 0.554 7 A N 0.551 123.018 122.820 -0.589 0.000 1.929 7 A HA -0.263 4.076 4.320 0.033 0.000 0.221 7 A C 2.675 179.992 177.584 -0.445 0.000 1.211 7 A CA 3.777 55.245 52.037 -0.948 0.000 0.657 7 A CB -1.479 17.405 19.000 -0.194 0.000 0.827 7 A HN 0.761 nan 8.150 nan 0.000 0.462 8 T N -2.959 111.476 114.554 -0.199 0.000 2.732 8 T HA -0.077 4.293 4.350 0.033 0.000 0.261 8 T C 1.762 176.428 174.700 -0.057 0.000 1.040 8 T CA 1.430 63.478 62.100 -0.086 0.000 1.145 8 T CB -0.525 68.321 68.868 -0.038 0.000 0.866 8 T HN 0.101 nan 8.240 nan 0.000 0.427 9 L N 0.867 122.061 121.223 -0.048 0.000 1.978 9 L HA 0.017 4.376 4.340 0.033 0.000 0.218 9 L C 2.332 179.202 176.870 0.000 0.000 1.075 9 L CA 1.794 56.631 54.840 -0.005 0.000 0.767 9 L CB -1.697 40.374 42.059 0.020 0.000 0.890 9 L HN 0.425 nan 8.230 nan 0.000 0.434 10 F N 0.369 120.190 119.950 -0.215 0.000 2.120 10 F HA -0.288 4.258 4.527 0.031 0.000 0.300 10 F C 2.256 177.968 175.800 -0.146 0.000 1.095 10 F CA 1.682 59.554 58.000 -0.214 0.000 1.249 10 F CB -0.281 38.540 39.000 -0.298 0.000 0.995 10 F HN 0.065 nan 8.300 nan 0.000 0.480 11 K N 0.104 120.556 120.400 0.087 0.000 1.965 11 K HA -0.180 4.159 4.320 0.033 0.000 0.214 11 K C 2.241 178.798 176.600 -0.072 0.000 1.046 11 K CA 2.168 58.466 56.287 0.019 0.000 0.944 11 K CB -1.948 30.576 32.500 0.041 0.000 0.726 11 K HN 0.452 nan 8.250 nan 0.000 0.441 12 T N -0.045 114.485 114.554 -0.041 0.000 2.946 12 T HA -0.105 4.265 4.350 0.033 0.000 0.271 12 T C 1.604 176.283 174.700 -0.035 0.000 1.104 12 T CA 0.993 63.075 62.100 -0.030 0.000 1.114 12 T CB 0.065 68.929 68.868 -0.008 0.000 0.867 12 T HN 0.167 nan 8.240 nan 0.000 0.513 13 R N -0.975 119.476 120.500 -0.083 0.000 2.513 13 R HA 0.301 4.661 4.340 0.033 0.000 0.245 13 R C 1.136 177.321 176.300 -0.192 0.000 0.908 13 R CA 0.715 56.795 56.100 -0.033 0.000 1.023 13 R CB 0.572 30.938 30.300 0.110 0.000 1.338 13 R HN 0.542 nan 8.270 nan 0.000 0.575 14 C N -0.327 118.671 119.300 -0.503 0.000 4.015 14 C HA 0.224 4.704 4.460 0.033 0.000 0.323 14 C C 1.751 176.255 174.990 -0.810 0.000 1.724 14 C CA -0.655 57.967 59.018 -0.661 0.000 1.828 14 C CB -0.780 26.427 27.740 -0.888 0.000 3.083 14 C HN 0.253 nan 8.230 nan 0.000 0.640 15 L N 1.876 122.639 121.223 -0.768 0.000 2.093 15 L HA -0.062 4.298 4.340 0.033 0.000 0.208 15 L C 2.524 179.305 176.870 -0.149 0.000 1.085 15 L CA 2.046 56.650 54.840 -0.394 0.000 0.755 15 L CB -0.769 41.189 42.059 -0.167 0.000 0.904 15 L HN 0.427 nan 8.230 nan 0.000 0.435 16 Q N -0.748 118.957 119.800 -0.158 0.000 2.142 16 Q HA -0.286 4.073 4.340 0.033 0.000 0.213 16 Q C 1.235 177.197 176.000 -0.063 0.000 1.004 16 Q CA 2.604 58.359 55.803 -0.081 0.000 0.883 16 Q CB -0.145 28.557 28.738 -0.060 0.000 0.939 16 Q HN 0.737 nan 8.270 nan 0.000 0.413 17 C N -0.837 118.413 119.300 -0.083 0.000 3.386 17 C HA 0.431 4.911 4.460 0.033 0.000 0.279 17 C C -0.202 174.667 174.990 -0.202 0.000 1.508 17 C CA -0.760 58.184 59.018 -0.123 0.000 1.801 17 C CB -0.415 27.235 27.740 -0.151 0.000 2.798 17 C HN 0.371 nan 8.230 nan 0.000 0.605 18 H N 0.132 119.156 119.070 -0.076 0.000 3.064 18 H HA 0.418 4.993 4.556 0.033 0.000 0.352 18 H C -0.759 174.653 175.328 0.139 0.000 1.260 18 H CA 0.113 56.173 56.048 0.020 0.000 1.160 18 H CB 2.115 31.894 29.762 0.029 0.000 1.879 18 H HN 0.223 nan 8.280 nan 0.000 0.544 19 T N -1.439 113.315 114.554 0.333 0.000 2.885 19 T HA 0.421 4.790 4.350 0.033 0.000 0.285 19 T C 1.008 175.856 174.700 0.246 0.000 1.019 19 T CA -0.421 61.847 62.100 0.279 0.000 1.010 19 T CB 1.606 70.547 68.868 0.121 0.000 1.022 19 T HN 0.390 nan 8.240 nan 0.000 0.466 20 V N -1.335 118.681 119.914 0.169 0.000 3.212 20 V HA 0.284 4.424 4.120 0.033 0.000 0.244 20 V C 0.800 176.980 176.094 0.143 0.000 1.151 20 V CA 0.020 62.350 62.300 0.051 0.000 1.119 20 V CB -0.545 31.183 31.823 -0.158 0.000 0.838 20 V HN 0.939 nan 8.190 nan 0.000 0.470 21 E N 2.761 123.035 120.200 0.122 0.000 2.390 21 E HA 0.161 4.530 4.350 0.033 0.000 0.261 21 E C -0.033 176.504 176.600 -0.105 0.000 1.076 21 E CA -0.703 55.762 56.400 0.109 0.000 0.905 21 E CB 0.787 30.487 29.700 0.000 0.000 0.984 21 E HN 0.584 nan 8.360 nan 0.000 0.427 22 K N 0.445 120.398 120.400 -0.746 0.000 2.416 22 K HA 0.247 4.587 4.320 0.033 0.000 0.283 22 K C 0.773 177.160 176.600 -0.355 0.000 1.037 22 K CA 0.570 56.282 56.287 -0.959 0.000 0.995 22 K CB 0.144 31.809 32.500 -1.392 0.000 0.938 22 K HN 0.790 nan 8.250 nan 0.000 0.475 23 G N 1.755 110.425 108.800 -0.217 0.000 2.141 23 G HA2 -0.179 3.801 3.960 0.033 0.000 0.242 23 G HA3 -0.179 3.801 3.960 0.033 0.000 0.242 23 G C 0.361 175.195 174.900 -0.110 0.000 0.982 23 G CA -0.140 44.879 45.100 -0.137 0.000 0.662 23 G HN 1.059 nan 8.290 nan 0.000 0.527 24 G N 0.092 108.826 108.800 -0.110 0.000 2.437 24 G HA2 0.783 4.762 3.960 0.033 0.000 0.319 24 G HA3 0.783 4.762 3.960 0.033 0.000 0.319 24 G C -1.945 172.872 174.900 -0.138 0.000 1.158 24 G CA -0.729 44.326 45.100 -0.075 0.000 0.899 24 G HN 0.281 nan 8.290 nan 0.000 0.502 25 P HA 0.275 nan 4.420 nan 0.000 0.283 25 P C -0.727 176.452 177.300 -0.201 0.000 1.271 25 P CA -0.545 62.445 63.100 -0.183 0.000 0.841 25 P CB 1.441 33.106 31.700 -0.059 0.000 1.122 26 H N 0.747 119.844 119.070 0.046 0.000 2.615 26 H HA 0.296 4.872 4.556 0.032 0.000 0.363 26 H C 0.746 176.105 175.328 0.051 0.000 1.148 26 H CA 0.243 56.325 56.048 0.055 0.000 1.401 26 H CB 1.143 31.002 29.762 0.162 0.000 1.461 26 H HN 0.382 nan 8.280 nan 0.000 0.588 27 K N 0.467 120.957 120.400 0.150 0.000 1.728 27 K HA 0.211 4.550 4.320 0.033 0.000 0.279 27 K C 1.593 178.240 176.600 0.078 0.000 0.920 27 K CA -0.764 55.565 56.287 0.071 0.000 0.809 27 K CB 0.251 32.763 32.500 0.020 0.000 2.860 27 K HN 0.087 nan 8.250 nan 0.000 1.027 28 V N 1.537 121.455 119.914 0.007 0.000 2.231 28 V HA -0.196 3.944 4.120 0.033 0.000 0.248 28 V C 1.297 177.423 176.094 0.053 0.000 1.054 28 V CA 2.230 64.537 62.300 0.013 0.000 1.015 28 V CB -0.609 31.200 31.823 -0.023 0.000 0.638 28 V HN 0.764 nan 8.190 nan 0.000 0.444 29 G N -0.771 107.872 108.800 -0.262 0.000 2.488 29 G HA2 0.548 4.528 3.960 0.033 0.000 0.318 29 G HA3 0.548 4.528 3.960 0.033 0.000 0.318 29 G C -2.857 171.730 174.900 -0.522 0.000 1.188 29 G CA -1.148 43.630 45.100 -0.536 0.000 0.944 29 G HN 0.218 nan 8.290 nan 0.000 0.495 30 P HA 0.001 nan 4.420 nan 0.000 0.271 30 P C -0.103 177.297 177.300 0.166 0.000 1.238 30 P CA -0.534 62.276 63.100 -0.484 0.000 0.794 30 P CB 0.549 31.875 31.700 -0.623 0.000 0.959 31 N N 1.070 120.014 118.700 0.407 0.000 2.530 31 N HA 0.060 4.819 4.740 0.033 0.000 0.273 31 N C 0.621 176.220 175.510 0.149 0.000 1.173 31 N CA -0.118 53.023 53.050 0.152 0.000 0.967 31 N CB 0.443 38.892 38.487 -0.064 0.000 1.109 31 N HN 0.256 nan 8.380 nan 0.000 0.453 32 L N 1.556 122.843 121.223 0.108 0.000 2.477 32 L HA 0.084 4.444 4.340 0.033 0.000 0.220 32 L C 0.690 177.531 176.870 -0.048 0.000 1.106 32 L CA -0.148 54.678 54.840 -0.024 0.000 0.851 32 L CB -0.597 41.393 42.059 -0.116 0.000 0.994 32 L HN 0.617 nan 8.230 nan 0.000 0.462 33 H N 0.873 119.905 119.070 -0.064 0.000 3.140 33 H HA 0.100 4.677 4.556 0.034 0.000 0.316 33 H C 1.195 176.499 175.328 -0.041 0.000 0.986 33 H CA 1.061 57.072 56.048 -0.062 0.000 1.397 33 H CB 0.391 30.127 29.762 -0.044 0.000 1.377 33 H HN 0.284 nan 8.280 nan 0.000 0.585 34 G N 4.175 112.886 108.800 -0.149 0.000 2.273 34 G HA2 -0.339 3.641 3.960 0.033 0.000 0.280 34 G HA3 -0.339 3.641 3.960 0.033 0.000 0.280 34 G C 1.131 175.995 174.900 -0.060 0.000 1.047 34 G CA 0.623 45.681 45.100 -0.071 0.000 0.869 34 G HN 0.710 nan 8.290 nan 0.000 0.502 35 I N -0.406 120.054 120.570 -0.184 0.000 2.142 35 I HA 0.166 4.356 4.170 0.033 0.000 0.240 35 I C 1.486 177.522 176.117 -0.134 0.000 1.078 35 I CA 0.858 61.995 61.300 -0.271 0.000 1.343 35 I CB -0.138 37.488 38.000 -0.623 0.000 1.046 35 I HN 0.232 nan 8.210 nan 0.000 0.405 36 F N 1.440 121.361 119.950 -0.048 0.000 2.529 36 F HA 0.405 4.950 4.527 0.029 0.000 0.365 36 F C 1.650 177.454 175.800 0.006 0.000 1.102 36 F CA 0.294 58.298 58.000 0.007 0.000 1.271 36 F CB -0.139 38.837 39.000 -0.040 0.000 1.120 36 F HN 0.273 nan 8.300 nan 0.000 0.579 37 G N 1.696 110.633 108.800 0.228 0.000 2.225 37 G HA2 -0.303 3.676 3.960 0.033 0.000 0.254 37 G HA3 -0.303 3.676 3.960 0.033 0.000 0.254 37 G C 0.412 175.289 174.900 -0.038 0.000 0.988 37 G CA -0.285 44.843 45.100 0.047 0.000 0.625 37 G HN 0.637 nan 8.290 nan 0.000 0.527 38 R N 0.537 121.080 120.500 0.072 0.000 2.404 38 R HA 0.545 4.905 4.340 0.033 0.000 0.291 38 R C -0.008 176.332 176.300 0.065 0.000 1.025 38 R CA -0.544 55.602 56.100 0.078 0.000 0.991 38 R CB 0.303 30.687 30.300 0.141 0.000 1.053 38 R HN 0.523 nan 8.270 nan 0.000 0.479 39 H N 0.039 119.121 119.070 0.021 0.000 2.562 39 H HA 0.075 4.650 4.556 0.031 0.000 0.352 39 H C 0.167 175.425 175.328 -0.117 0.000 1.125 39 H CA -0.029 55.938 56.048 -0.134 0.000 1.379 39 H CB 1.125 30.809 29.762 -0.130 0.000 1.464 39 H HN 0.607 nan 8.280 nan 0.000 0.563 40 S N 1.882 117.472 115.700 -0.184 0.000 2.558 40 S HA 0.126 4.615 4.470 0.033 0.000 0.293 40 S C 1.201 175.621 174.600 -0.299 0.000 1.292 40 S CA -0.232 57.866 58.200 -0.170 0.000 1.063 40 S CB -0.001 62.982 63.200 -0.361 0.000 0.831 40 S HN 1.202 nan 8.310 nan 0.000 0.499 41 G N 2.663 111.056 108.800 -0.678 0.000 2.350 41 G HA2 -0.202 3.778 3.960 0.033 0.000 0.298 41 G HA3 -0.202 3.778 3.960 0.033 0.000 0.298 41 G C 0.295 174.794 174.900 -0.669 0.000 1.037 41 G CA 0.347 44.383 45.100 -1.772 0.000 1.074 41 G HN 0.802 nan 8.290 nan 0.000 0.511 42 Q N -1.425 118.318 119.800 -0.096 0.000 2.149 42 Q HA 0.420 4.780 4.340 0.033 0.000 0.221 42 Q C 1.153 177.330 176.000 0.296 0.000 0.807 42 Q CA 0.466 56.373 55.803 0.175 0.000 1.000 42 Q CB 1.204 30.004 28.738 0.103 0.000 1.157 42 Q HN 0.975 nan 8.270 nan 0.000 0.487 43 A N 2.307 125.391 122.820 0.439 0.000 2.450 43 A HA 0.199 4.538 4.320 0.033 0.000 0.255 43 A C 0.304 178.009 177.584 0.203 0.000 1.096 43 A CA -0.246 51.963 52.037 0.287 0.000 0.778 43 A CB 0.112 19.263 19.000 0.252 0.000 1.031 43 A HN 0.194 nan 8.150 nan 0.000 0.494 44 E N 1.832 122.137 120.200 0.174 0.000 2.338 44 E HA 0.457 4.826 4.350 0.033 0.000 0.272 44 E C 0.752 177.421 176.600 0.115 0.000 1.029 44 E CA -0.086 56.390 56.400 0.127 0.000 0.872 44 E CB 0.547 30.315 29.700 0.114 0.000 1.015 44 E HN 1.423 nan 8.360 nan 0.000 0.417 45 G N 1.993 110.821 108.800 0.047 0.000 2.157 45 G HA2 -0.310 3.669 3.960 0.033 0.000 0.239 45 G HA3 -0.310 3.669 3.960 0.033 0.000 0.239 45 G C -0.612 174.228 174.900 -0.100 0.000 0.982 45 G CA 0.215 45.328 45.100 0.021 0.000 0.650 45 G HN 0.619 nan 8.290 nan 0.000 0.527 46 Y N 0.753 120.834 120.300 -0.364 0.000 2.425 46 Y HA 0.660 5.230 4.550 0.033 0.000 0.344 46 Y C -0.019 175.618 175.900 -0.439 0.000 0.969 46 Y CA -0.522 57.239 58.100 -0.564 0.000 1.052 46 Y CB 2.254 40.092 38.460 -1.036 0.000 1.215 46 Y HN 0.210 nan 8.280 nan 0.000 0.451 47 S N 5.881 121.119 115.700 -0.771 0.000 2.434 47 S HA 0.417 4.907 4.470 0.033 0.000 0.318 47 S C -1.557 172.887 174.600 -0.260 0.000 1.062 47 S CA -0.295 57.674 58.200 -0.385 0.000 1.116 47 S CB -0.480 62.535 63.200 -0.309 0.000 0.977 47 S HN 0.550 nan 8.310 nan 0.000 0.480 48 Y N 2.718 123.079 120.300 0.101 0.000 2.323 48 Y HA 0.321 4.893 4.550 0.035 0.000 0.331 48 Y C 1.477 177.435 175.900 0.098 0.000 1.092 48 Y CA -0.748 57.482 58.100 0.217 0.000 1.150 48 Y CB 0.842 39.440 38.460 0.230 0.000 1.200 48 Y HN 0.683 nan 8.280 nan 0.000 0.472 49 T N -2.027 112.683 114.554 0.260 0.000 2.836 49 T HA -0.185 4.185 4.350 0.033 0.000 0.343 49 T C 0.979 175.755 174.700 0.127 0.000 1.081 49 T CA 0.277 62.469 62.100 0.154 0.000 1.126 49 T CB 0.543 69.490 68.868 0.133 0.000 1.060 49 T HN 0.842 nan 8.240 nan 0.000 0.536 50 D N 1.014 121.459 120.400 0.076 0.000 2.234 50 D HA 0.005 4.664 4.640 0.033 0.000 0.205 50 D C 2.179 178.495 176.300 0.026 0.000 0.962 50 D CA 1.253 55.280 54.000 0.045 0.000 0.855 50 D CB -0.599 40.219 40.800 0.030 0.000 0.951 50 D HN 0.730 nan 8.370 nan 0.000 0.500 51 A N 1.053 123.896 122.820 0.038 0.000 1.845 51 A HA -0.241 4.099 4.320 0.033 0.000 0.215 51 A C 2.182 179.764 177.584 -0.003 0.000 1.195 51 A CA 1.754 53.804 52.037 0.021 0.000 0.616 51 A CB -1.032 17.996 19.000 0.047 0.000 0.832 51 A HN 0.386 nan 8.150 nan 0.000 0.443 52 N N 0.263 118.984 118.700 0.034 0.000 2.007 52 N HA -0.187 4.573 4.740 0.033 0.000 0.197 52 N C 1.833 177.285 175.510 -0.096 0.000 1.050 52 N CA 2.167 55.211 53.050 -0.011 0.000 0.856 52 N CB -0.376 38.147 38.487 0.061 0.000 1.050 52 N HN 0.474 nan 8.380 nan 0.000 0.423 53 I N 1.062 121.591 120.570 -0.069 0.000 2.182 53 I HA -0.296 3.894 4.170 0.033 0.000 0.248 53 I C 1.965 178.021 176.117 -0.102 0.000 1.073 53 I CA 1.531 62.775 61.300 -0.093 0.000 1.335 53 I CB -0.117 37.876 38.000 -0.012 0.000 1.031 53 I HN 0.220 nan 8.210 nan 0.000 0.420 54 K N -0.247 120.104 120.400 -0.082 0.000 2.404 54 K HA -0.054 4.285 4.320 0.033 0.000 0.194 54 K C 1.713 178.240 176.600 -0.122 0.000 1.023 54 K CA 0.032 56.265 56.287 -0.090 0.000 1.094 54 K CB 0.232 32.695 32.500 -0.062 0.000 0.841 54 K HN -0.029 nan 8.250 nan 0.000 0.523 55 K N 1.603 121.910 120.400 -0.155 0.000 2.288 55 K HA -0.063 4.277 4.320 0.033 0.000 0.201 55 K C 0.464 176.923 176.600 -0.235 0.000 1.048 55 K CA 0.457 56.614 56.287 -0.217 0.000 0.956 55 K CB -0.494 31.846 32.500 -0.267 0.000 0.746 55 K HN 0.184 nan 8.250 nan 0.000 0.461 56 N N 0.266 118.836 118.700 -0.216 0.000 2.677 56 N HA -0.213 4.546 4.740 0.033 0.000 0.249 56 N C -0.981 174.416 175.510 -0.189 0.000 1.073 56 N CA 0.145 53.078 53.050 -0.196 0.000 0.737 56 N CB -0.588 37.788 38.487 -0.185 0.000 0.999 56 N HN -0.075 nan 8.380 nan 0.000 0.543 57 V N 1.318 121.013 119.914 -0.366 0.000 2.752 57 V HA -0.114 4.025 4.120 0.033 0.000 0.306 57 V C 0.918 176.661 176.094 -0.586 0.000 1.099 57 V CA 0.841 62.798 62.300 -0.571 0.000 1.240 57 V CB 0.929 32.134 31.823 -1.031 0.000 0.887 57 V HN 0.191 nan 8.190 nan 0.000 0.499 58 L N 5.480 126.432 121.223 -0.452 0.000 2.277 58 L HA 0.357 4.716 4.340 0.033 0.000 0.284 58 L C -0.488 176.230 176.870 -0.253 0.000 1.028 58 L CA -0.295 54.326 54.840 -0.365 0.000 0.835 58 L CB 0.818 42.751 42.059 -0.210 0.000 1.215 58 L HN 0.693 nan 8.230 nan 0.000 0.425 59 W N 4.409 125.676 121.300 -0.054 0.000 2.659 59 W HA 0.151 4.832 4.660 0.034 0.000 0.342 59 W C 0.001 176.635 176.519 0.193 0.000 1.287 59 W CA -0.691 56.675 57.345 0.034 0.000 1.460 59 W CB 0.313 29.724 29.460 -0.082 0.000 1.503 59 W HN 0.473 nan 8.180 nan 0.000 0.483 60 D N 0.123 120.823 120.400 0.499 0.000 2.879 60 D HA 0.121 4.781 4.640 0.033 0.000 0.236 60 D C 0.847 177.239 176.300 0.154 0.000 1.171 60 D CA -0.826 53.317 54.000 0.238 0.000 0.868 60 D CB 1.071 41.917 40.800 0.076 0.000 1.598 60 D HN 0.515 nan 8.370 nan 0.000 0.497 61 E N 2.251 122.281 120.200 -0.284 0.000 2.277 61 E HA -0.465 3.904 4.350 0.033 0.000 0.216 61 E C 0.761 177.245 176.600 -0.194 0.000 1.068 61 E CA 1.968 58.076 56.400 -0.485 0.000 0.866 61 E CB -0.460 28.753 29.700 -0.812 0.000 0.749 61 E HN 0.394 nan 8.360 nan 0.000 0.465 62 N N 0.452 119.123 118.700 -0.050 0.000 2.109 62 N HA -0.112 4.648 4.740 0.033 0.000 0.188 62 N C 1.519 177.081 175.510 0.087 0.000 1.034 62 N CA 1.229 54.306 53.050 0.045 0.000 0.846 62 N CB -0.634 37.883 38.487 0.050 0.000 1.010 62 N HN 0.232 nan 8.380 nan 0.000 0.425 63 N N 0.745 119.530 118.700 0.142 0.000 2.018 63 N HA -0.164 4.596 4.740 0.033 0.000 0.196 63 N C 1.618 177.295 175.510 0.279 0.000 1.043 63 N CA 1.154 54.325 53.050 0.203 0.000 0.856 63 N CB -0.206 38.444 38.487 0.270 0.000 1.042 63 N HN 0.131 nan 8.380 nan 0.000 0.423 64 M N 0.505 120.358 119.600 0.422 0.000 2.346 64 M HA -0.068 4.431 4.480 0.033 0.000 0.263 64 M C 2.095 178.509 176.300 0.189 0.000 1.064 64 M CA 1.110 56.631 55.300 0.368 0.000 1.083 64 M CB -0.317 32.493 32.600 0.350 0.000 1.399 64 M HN 0.010 nan 8.290 nan 0.000 0.435 65 S N -0.538 115.226 115.700 0.106 0.000 2.371 65 S HA -0.097 4.393 4.470 0.033 0.000 0.221 65 S C 1.815 176.429 174.600 0.023 0.000 1.036 65 S CA 1.197 59.435 58.200 0.064 0.000 0.965 65 S CB -0.355 62.897 63.200 0.087 0.000 0.845 65 S HN 0.645 nan 8.310 nan 0.000 0.475 66 E N 0.837 121.021 120.200 -0.026 0.000 2.070 66 E HA -0.252 4.118 4.350 0.033 0.000 0.197 66 E C 1.770 178.259 176.600 -0.185 0.000 1.004 66 E CA 2.150 58.471 56.400 -0.131 0.000 0.805 66 E CB -1.043 28.499 29.700 -0.263 0.000 0.744 66 E HN 0.767 nan 8.360 nan 0.000 0.451 67 Y N 0.640 120.709 120.300 -0.384 0.000 2.097 67 Y HA -0.173 4.393 4.550 0.028 0.000 0.282 67 Y C 1.967 177.877 175.900 0.017 0.000 1.152 67 Y CA 2.011 59.994 58.100 -0.195 0.000 1.136 67 Y CB -0.086 38.448 38.460 0.124 0.000 0.975 67 Y HN 0.069 nan 8.280 nan 0.000 0.498 68 L N -0.344 120.785 121.223 -0.156 0.000 2.465 68 L HA -0.139 4.220 4.340 0.033 0.000 0.224 68 L C 2.028 178.905 176.870 0.011 0.000 1.145 68 L CA 1.070 55.806 54.840 -0.174 0.000 0.834 68 L CB -0.896 41.097 42.059 -0.110 0.000 0.944 68 L HN 0.323 nan 8.230 nan 0.000 0.451 69 T N -0.389 114.164 114.554 -0.001 0.000 2.746 69 T HA -0.123 4.246 4.350 0.033 0.000 0.267 69 T C 0.974 175.696 174.700 0.036 0.000 1.039 69 T CA 1.155 63.274 62.100 0.031 0.000 1.142 69 T CB -0.095 68.786 68.868 0.020 0.000 0.866 69 T HN 0.202 nan 8.240 nan 0.000 0.444 70 N N 0.504 119.227 118.700 0.038 0.000 4.036 70 N HA 0.109 4.868 4.740 0.033 0.000 0.178 70 N C -3.219 172.372 175.510 0.135 0.000 1.378 70 N CA -0.735 52.355 53.050 0.066 0.000 0.851 70 N CB 1.337 39.865 38.487 0.067 0.000 1.714 70 N HN -0.014 nan 8.380 nan 0.000 0.771 74 Y N 2.122 122.516 120.300 0.157 0.000 2.114 74 Y HA 0.093 4.652 4.550 0.016 0.000 0.284 74 Y C 0.636 176.625 175.900 0.148 0.000 1.143 74 Y CA 2.123 60.335 58.100 0.187 0.000 1.135 74 Y CB 0.278 38.940 38.460 0.336 0.000 0.980 74 Y HN 0.158 nan 8.280 nan 0.000 0.499 75 M N -0.019 119.691 119.600 0.183 0.000 2.031 75 M HA 0.491 4.991 4.480 0.033 0.000 0.273 75 M C -3.035 173.324 176.300 0.099 0.000 0.904 75 M CA -1.963 53.356 55.300 0.032 0.000 0.963 75 M CB 2.075 34.675 32.600 0.000 0.000 1.707 75 M HN -0.240 nan 8.290 nan 0.000 0.427 76 P HA 0.386 nan 4.420 nan 0.000 0.271 76 P C 0.964 178.299 177.300 0.058 0.000 1.233 76 P CA 0.716 63.857 63.100 0.067 0.000 0.764 76 P CB 1.024 32.752 31.700 0.047 0.000 0.825 77 G N 1.510 110.357 108.800 0.077 0.000 2.211 77 G HA2 -0.195 3.784 3.960 0.033 0.000 0.201 77 G HA3 -0.195 3.784 3.960 0.033 0.000 0.201 77 G C 0.415 175.373 174.900 0.096 0.000 0.997 77 G CA -0.017 45.126 45.100 0.072 0.000 0.652 77 G HN 0.746 nan 8.290 nan 0.000 0.500 78 T N 1.501 116.133 114.554 0.130 0.000 2.940 78 T HA 0.396 4.766 4.350 0.033 0.000 0.309 78 T C 1.278 176.083 174.700 0.175 0.000 1.056 78 T CA 0.937 63.144 62.100 0.178 0.000 1.137 78 T CB 0.413 69.431 68.868 0.250 0.000 0.976 78 T HN 0.518 nan 8.240 nan 0.000 0.547 79 K N 5.522 126.033 120.400 0.185 0.000 3.041 79 K HA 0.200 4.540 4.320 0.033 0.000 0.243 79 K C 0.192 176.894 176.600 0.171 0.000 1.167 79 K CA -0.353 56.024 56.287 0.150 0.000 1.235 79 K CB -0.099 32.470 32.500 0.116 0.000 1.205 79 K HN 0.563 nan 8.250 nan 0.000 0.448 80 M N 2.034 121.760 119.600 0.210 0.000 2.108 80 M HA 0.168 4.667 4.480 0.033 0.000 0.347 80 M C -0.136 176.278 176.300 0.190 0.000 1.326 80 M CA -0.153 55.281 55.300 0.224 0.000 1.126 80 M CB 1.052 33.821 32.600 0.281 0.000 1.606 80 M HN 0.419 nan 8.290 nan 0.000 0.462 81 A N 6.047 128.967 122.820 0.168 0.000 3.077 81 A HA 0.258 4.598 4.320 0.033 0.000 0.255 81 A C -0.866 176.840 177.584 0.204 0.000 1.728 81 A CA -0.036 52.085 52.037 0.141 0.000 1.383 81 A CB -0.764 18.295 19.000 0.100 0.000 1.097 81 A HN 0.749 nan 8.150 nan 0.000 0.634 82 F N -0.184 119.775 119.950 0.016 0.000 2.579 82 F HA 0.514 5.059 4.527 0.030 0.000 0.325 82 F C 1.048 176.832 175.800 -0.026 0.000 1.162 82 F CA -0.278 57.711 58.000 -0.019 0.000 0.946 82 F CB 1.448 40.419 39.000 -0.048 0.000 1.211 82 F HN 0.235 nan 8.300 nan 0.000 0.447 83 G N 2.765 111.340 108.800 -0.376 0.000 2.422 83 G HA2 0.357 4.336 3.960 0.033 0.000 0.218 83 G HA3 0.357 4.336 3.960 0.033 0.000 0.218 83 G C 0.617 175.341 174.900 -0.293 0.000 1.140 83 G CA 0.667 45.600 45.100 -0.280 0.000 0.775 83 G HN 1.464 nan 8.290 nan 0.000 0.545 84 G N -1.593 106.805 108.800 -0.669 0.000 2.381 84 G HA2 0.093 4.072 3.960 0.033 0.000 0.672 84 G HA3 0.093 4.072 3.960 0.033 0.000 0.672 84 G C -1.109 173.738 174.900 -0.088 0.000 1.324 84 G CA -0.823 44.211 45.100 -0.111 0.000 0.975 84 G HN 0.495 nan 8.290 nan 0.000 0.593 85 L N 0.868 122.193 121.223 0.169 0.000 2.283 85 L HA 0.409 4.769 4.340 0.033 0.000 0.281 85 L C 1.510 178.415 176.870 0.059 0.000 1.033 85 L CA -0.657 54.258 54.840 0.126 0.000 0.848 85 L CB 1.430 43.591 42.059 0.170 0.000 1.226 85 L HN 0.736 nan 8.230 nan 0.000 0.429 86 K N 1.247 121.660 120.400 0.021 0.000 2.155 86 K HA -0.041 4.298 4.320 0.033 0.000 0.203 86 K C 0.260 176.875 176.600 0.025 0.000 1.052 86 K CA 0.966 57.260 56.287 0.011 0.000 0.948 86 K CB 0.199 32.693 32.500 -0.009 0.000 0.728 86 K HN 0.224 nan 8.250 nan 0.000 0.448 87 K N 1.275 121.694 120.400 0.032 0.000 2.285 87 K HA 0.031 4.371 4.320 0.033 0.000 0.286 87 K C 0.376 177.005 176.600 0.049 0.000 1.072 87 K CA 0.045 56.353 56.287 0.035 0.000 0.913 87 K CB 1.306 33.824 32.500 0.030 0.000 1.067 87 K HN 0.044 nan 8.250 nan 0.000 0.479 88 E N 3.076 123.302 120.200 0.044 0.000 2.108 88 E HA -0.388 3.981 4.350 0.033 0.000 0.203 88 E C 1.264 177.902 176.600 0.063 0.000 1.022 88 E CA 2.161 58.593 56.400 0.054 0.000 0.823 88 E CB 0.204 29.927 29.700 0.038 0.000 0.744 88 E HN 0.531 nan 8.360 nan 0.000 0.456 89 K N 0.833 121.260 120.400 0.045 0.000 2.002 89 K HA -0.186 4.153 4.320 0.033 0.000 0.209 89 K C 1.745 178.385 176.600 0.066 0.000 1.048 89 K CA 2.126 58.439 56.287 0.043 0.000 0.930 89 K CB -0.376 32.137 32.500 0.023 0.000 0.714 89 K HN 0.081 nan 8.250 nan 0.000 0.438 90 D N 1.024 121.462 120.400 0.064 0.000 2.106 90 D HA -0.189 4.471 4.640 0.033 0.000 0.191 90 D C 2.058 178.419 176.300 0.100 0.000 0.997 90 D CA 1.571 55.615 54.000 0.073 0.000 0.834 90 D CB -0.230 40.610 40.800 0.068 0.000 0.956 90 D HN 0.346 nan 8.370 nan 0.000 0.448 91 R N 0.844 121.409 120.500 0.108 0.000 2.105 91 R HA -0.096 4.264 4.340 0.033 0.000 0.239 91 R C 1.924 178.346 176.300 0.203 0.000 1.135 91 R CA 0.830 57.007 56.100 0.129 0.000 0.967 91 R CB -0.553 29.820 30.300 0.121 0.000 0.861 91 R HN 0.303 nan 8.270 nan 0.000 0.442 92 N N 1.097 119.930 118.700 0.221 0.000 2.142 92 N HA -0.125 4.634 4.740 0.033 0.000 0.186 92 N C 1.263 176.974 175.510 0.335 0.000 1.023 92 N CA 1.269 54.549 53.050 0.383 0.000 0.852 92 N CB -0.372 38.189 38.487 0.124 0.000 0.998 92 N HN 0.201 nan 8.380 nan 0.000 0.424 93 D N 1.582 122.091 120.400 0.181 0.000 2.137 93 D HA -0.171 4.488 4.640 0.033 0.000 0.189 93 D C 2.160 178.570 176.300 0.182 0.000 0.998 93 D CA 0.661 54.751 54.000 0.150 0.000 0.839 93 D CB -0.729 40.126 40.800 0.093 0.000 0.962 93 D HN 0.111 nan 8.370 nan 0.000 0.446 94 L N 0.786 122.103 121.223 0.157 0.000 1.997 94 L HA -0.181 4.179 4.340 0.033 0.000 0.216 94 L C 2.258 179.245 176.870 0.195 0.000 1.074 94 L CA 1.575 56.516 54.840 0.168 0.000 0.763 94 L CB -0.340 41.792 42.059 0.121 0.000 0.890 94 L HN 0.058 nan 8.230 nan 0.000 0.434 95 I N -1.357 119.290 120.570 0.128 0.000 2.916 95 I HA -0.206 3.983 4.170 0.033 0.000 0.267 95 I C 1.996 178.094 176.117 -0.032 0.000 1.263 95 I CA 0.965 62.276 61.300 0.019 0.000 1.471 95 I CB -0.600 37.252 38.000 -0.247 0.000 1.089 95 I HN 0.317 nan 8.210 nan 0.000 0.468 96 T N -0.025 114.613 114.554 0.139 0.000 2.851 96 T HA -0.173 4.197 4.350 0.033 0.000 0.262 96 T C 1.697 176.433 174.700 0.059 0.000 1.043 96 T CA 1.067 63.260 62.100 0.154 0.000 1.140 96 T CB -0.226 68.786 68.868 0.241 0.000 0.872 96 T HN 0.354 nan 8.240 nan 0.000 0.446 97 Y N 2.215 122.521 120.300 0.010 0.000 2.049 97 Y HA -0.135 4.434 4.550 0.031 0.000 0.277 97 Y C 2.006 177.857 175.900 -0.081 0.000 1.143 97 Y CA 1.366 59.440 58.100 -0.043 0.000 1.115 97 Y CB -0.691 37.738 38.460 -0.051 0.000 0.975 97 Y HN 0.078 nan 8.280 nan 0.000 0.487 98 L N 0.423 121.640 121.223 -0.010 0.000 2.081 98 L HA -0.290 4.070 4.340 0.033 0.000 0.212 98 L C 2.570 179.452 176.870 0.020 0.000 1.080 98 L CA 1.917 56.703 54.840 -0.089 0.000 0.754 98 L CB -0.656 41.425 42.059 0.037 0.000 0.893 98 L HN 0.226 nan 8.230 nan 0.000 0.433 99 K N 0.585 121.013 120.400 0.047 0.000 2.288 99 K HA -0.168 4.172 4.320 0.033 0.000 0.201 99 K C 2.132 178.655 176.600 -0.127 0.000 1.048 99 K CA 1.206 57.465 56.287 -0.046 0.000 0.956 99 K CB 0.172 32.456 32.500 -0.361 0.000 0.746 99 K HN 0.435 nan 8.250 nan 0.000 0.461 100 K N -0.660 119.614 120.400 -0.210 0.000 2.063 100 K HA 0.101 4.440 4.320 0.033 0.000 0.204 100 K C 2.066 178.475 176.600 -0.318 0.000 1.039 100 K CA 0.991 57.138 56.287 -0.233 0.000 0.957 100 K CB -0.331 32.051 32.500 -0.196 0.000 0.764 100 K HN -0.062 nan 8.250 nan 0.000 0.447 101 A N 1.581 124.074 122.820 -0.546 0.000 1.969 101 A HA -0.118 4.222 4.320 0.033 0.000 0.218 101 A C 2.274 179.629 177.584 -0.382 0.000 1.169 101 A CA 1.926 53.649 52.037 -0.522 0.000 0.635 101 A CB -1.203 17.242 19.000 -0.926 0.000 0.810 101 A HN 0.638 nan 8.150 nan 0.000 0.445 102 T N -2.205 112.104 114.554 -0.408 0.000 3.252 102 T HA 0.205 4.575 4.350 0.033 0.000 0.250 102 T C 0.463 174.766 174.700 -0.661 0.000 1.123 102 T CA 0.521 62.307 62.100 -0.522 0.000 1.006 102 T CB -0.214 68.425 68.868 -0.381 0.000 0.992 102 T HN 0.352 nan 8.240 nan 0.000 0.547 103 E N 0.000 119.938 120.200 -0.436 0.000 2.725 103 E HA 0.000 4.370 4.350 0.033 0.000 0.291 103 E CA 0.000 56.237 56.400 -0.272 0.000 0.976 103 E CB 0.000 29.625 29.700 -0.126 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440