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 1fev_1_B DATA FIRST_RESID 24 DATA SEQUENCE NYcNQMMKSR NLTKDRcKPV NTFVHESLAD VQAVcSQKNV AcKNGQTNcY DATA SEQUENCE QSYSTMSITD cRETGSSKYP NcAYKTTQAN KHIIVAcEGN PYVPVHFDAS DATA SEQUENCE V 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.559 175.510 0.081 0.000 1.280 24 N CA 0.000 53.097 53.050 0.078 0.000 0.885 24 N CB 0.000 38.548 38.487 0.101 0.000 1.341 25 Y N 0.468 120.757 120.300 -0.017 0.000 2.102 25 Y HA -0.282 4.260 4.550 -0.012 0.000 0.280 25 Y C 1.790 177.644 175.900 -0.077 0.000 1.178 25 Y CA 2.202 60.268 58.100 -0.057 0.000 1.146 25 Y CB -0.427 37.998 38.460 -0.059 0.000 0.968 25 Y HN 0.690 nan 8.280 nan 0.000 0.504 26 c N 0.646 119.280 118.600 0.056 0.000 2.429 26 c HA -0.176 4.387 4.570 -0.011 0.000 0.277 26 c C 2.457 176.456 174.090 -0.151 0.000 1.262 26 c CA 1.388 57.688 56.329 -0.049 0.000 1.733 26 c CB -1.391 41.187 42.510 0.113 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.780 119.484 118.700 0.006 0.000 2.166 27 N HA -0.116 4.617 4.740 -0.011 0.000 0.186 27 N C 1.905 177.381 175.510 -0.056 0.000 1.019 27 N CA 1.198 54.285 53.050 0.062 0.000 0.856 27 N CB -0.468 38.084 38.487 0.108 0.000 0.993 27 N HN 0.637 nan 8.380 nan 0.000 0.426 28 Q N -0.155 119.565 119.800 -0.134 0.000 2.020 28 Q HA 0.003 4.337 4.340 -0.011 0.000 0.198 28 Q C 1.928 177.771 176.000 -0.262 0.000 0.974 28 Q CA 0.838 56.536 55.803 -0.174 0.000 0.829 28 Q CB -0.425 28.207 28.738 -0.177 0.000 0.894 28 Q HN 0.289 nan 8.270 nan 0.000 0.433 29 M N 0.453 119.759 119.600 -0.490 0.000 2.213 29 M HA -0.047 4.427 4.480 -0.011 0.000 0.263 29 M C 1.907 178.063 176.300 -0.241 0.000 1.062 29 M CA 1.252 56.202 55.300 -0.584 0.000 1.105 29 M CB -0.138 31.651 32.600 -1.351 0.000 1.385 29 M HN 0.082 nan 8.290 nan 0.000 0.417 30 M N -1.137 118.368 119.600 -0.157 0.000 2.254 30 M HA -0.156 4.317 4.480 -0.011 0.000 0.265 30 M C 2.086 178.367 176.300 -0.032 0.000 1.066 30 M CA 1.410 56.679 55.300 -0.052 0.000 1.123 30 M CB -0.979 31.479 32.600 -0.238 0.000 1.388 30 M HN 0.266 nan 8.290 nan 0.000 0.425 31 K N -0.391 119.981 120.400 -0.047 0.000 2.098 31 K HA -0.054 4.260 4.320 -0.011 0.000 0.203 31 K C 2.221 178.804 176.600 -0.028 0.000 1.051 31 K CA 1.152 57.430 56.287 -0.016 0.000 0.957 31 K CB 0.068 32.560 32.500 -0.014 0.000 0.738 31 K HN 0.178 nan 8.250 nan 0.000 0.447 32 S N 0.802 116.464 115.700 -0.064 0.000 2.383 32 S HA -0.096 4.367 4.470 -0.011 0.000 0.229 32 S C 1.558 176.134 174.600 -0.039 0.000 1.030 32 S CA 0.990 59.150 58.200 -0.065 0.000 1.002 32 S CB -0.008 63.124 63.200 -0.114 0.000 0.829 32 S HN 0.204 nan 8.310 nan 0.000 0.467 33 R N 1.495 121.981 120.500 -0.023 0.000 2.391 33 R HA 0.227 4.561 4.340 -0.011 0.000 0.249 33 R C 0.508 176.818 176.300 0.016 0.000 0.957 33 R CA 0.292 56.401 56.100 0.014 0.000 1.093 33 R CB -1.802 28.547 30.300 0.081 0.000 1.156 33 R HN 0.785 nan 8.270 nan 0.000 0.526 34 N N 0.417 119.123 118.700 0.009 0.000 2.754 34 N HA -0.211 4.522 4.740 -0.011 0.000 0.248 34 N C 0.015 175.536 175.510 0.019 0.000 1.093 34 N CA -0.076 52.983 53.050 0.015 0.000 0.699 34 N CB -0.631 37.862 38.487 0.011 0.000 1.016 34 N HN 0.178 nan 8.380 nan 0.000 0.552 35 L N -0.676 120.559 121.223 0.021 0.000 2.316 35 L HA 0.129 4.462 4.340 -0.011 0.000 0.207 35 L C 1.948 178.848 176.870 0.049 0.000 1.070 35 L CA 1.642 56.491 54.840 0.016 0.000 0.820 35 L CB 0.265 42.317 42.059 -0.012 0.000 0.992 35 L HN 0.477 nan 8.230 nan 0.000 0.466 36 T N -4.852 109.743 114.554 0.068 0.000 3.293 36 T HA 0.200 4.543 4.350 -0.011 0.000 0.276 36 T C 1.057 175.838 174.700 0.136 0.000 1.003 36 T CA -0.425 61.754 62.100 0.131 0.000 0.916 36 T CB 0.119 69.095 68.868 0.181 0.000 1.134 36 T HN 0.002 nan 8.240 nan 0.000 0.530 37 K N 1.391 121.854 120.400 0.106 0.000 2.305 37 K HA 0.026 4.339 4.320 -0.011 0.000 0.199 37 K C 0.767 177.471 176.600 0.173 0.000 1.047 37 K CA 1.279 57.628 56.287 0.103 0.000 0.976 37 K CB 0.215 32.751 32.500 0.060 0.000 0.765 37 K HN 0.530 nan 8.250 nan 0.000 0.474 38 D N -0.416 120.091 120.400 0.178 0.000 2.540 38 D HA 0.020 4.654 4.640 -0.011 0.000 0.229 38 D C 0.183 176.523 176.300 0.067 0.000 1.250 38 D CA -0.341 53.756 54.000 0.161 0.000 0.817 38 D CB 0.288 41.118 40.800 0.050 0.000 1.060 38 D HN 0.060 nan 8.370 nan 0.000 0.508 39 R N -1.619 119.014 120.500 0.223 0.000 2.829 39 R HA 0.396 4.730 4.340 -0.011 0.000 0.284 39 R C -1.994 174.472 176.300 0.276 0.000 1.006 39 R CA -0.741 55.428 56.100 0.115 0.000 0.844 39 R CB 0.121 30.409 30.300 -0.020 0.000 1.309 39 R HN -0.036 nan 8.270 nan 0.000 0.494 40 c N 1.544 120.282 118.600 0.231 0.000 2.271 40 c HA 0.464 5.028 4.570 -0.011 0.000 0.323 40 c C 0.055 174.251 174.090 0.176 0.000 1.245 40 c CA -0.513 55.950 56.329 0.224 0.000 1.548 40 c CB 0.543 43.147 42.510 0.158 0.000 2.214 40 c HN 0.557 nan 8.230 nan 0.000 0.477 41 K N 4.880 125.418 120.400 0.230 0.000 2.258 41 K HA 0.210 4.523 4.320 -0.011 0.000 0.284 41 K C -1.297 175.451 176.600 0.246 0.000 1.051 41 K CA -1.204 55.184 56.287 0.167 0.000 0.923 41 K CB 1.321 33.881 32.500 0.101 0.000 1.046 41 K HN 0.395 nan 8.250 nan 0.000 0.474 42 P HA -0.134 nan 4.420 nan 0.000 0.217 42 P C 0.192 177.608 177.300 0.192 0.000 1.150 42 P CA 0.753 63.935 63.100 0.136 0.000 0.832 42 P CB 0.308 32.048 31.700 0.067 0.000 0.787 43 V N -1.317 118.677 119.914 0.134 0.000 3.077 43 V HA 0.659 4.773 4.120 -0.011 0.000 0.299 43 V C -1.988 174.086 176.094 -0.033 0.000 1.276 43 V CA -0.674 61.675 62.300 0.083 0.000 0.993 43 V CB 2.262 34.118 31.823 0.055 0.000 1.076 43 V HN 0.058 nan 8.190 nan 0.000 0.434 44 N N 1.800 120.426 118.700 -0.125 0.000 2.598 44 N HA 0.708 5.442 4.740 -0.011 0.000 0.263 44 N C -1.514 173.745 175.510 -0.417 0.000 1.254 44 N CA -0.173 52.689 53.050 -0.315 0.000 0.863 44 N CB 2.723 40.961 38.487 -0.416 0.000 1.586 44 N HN 0.708 nan 8.380 nan 0.000 0.491 45 T N 1.849 116.019 114.554 -0.641 0.000 2.841 45 T HA 0.555 4.899 4.350 -0.011 0.000 0.283 45 T C -1.193 173.030 174.700 -0.795 0.000 1.000 45 T CA -0.219 61.498 62.100 -0.637 0.000 0.977 45 T CB 0.300 68.704 68.868 -0.775 0.000 0.979 45 T HN 0.262 nan 8.240 nan 0.000 0.446 46 F N 1.539 121.327 119.950 -0.270 0.000 2.469 46 F HA 0.598 5.122 4.527 -0.004 0.000 0.332 46 F C 0.011 175.570 175.800 -0.401 0.000 1.103 46 F CA -1.039 56.794 58.000 -0.279 0.000 0.979 46 F CB 1.518 40.431 39.000 -0.145 0.000 1.137 46 F HN 0.182 nan 8.300 nan 0.000 0.463 47 V N 3.109 122.931 119.914 -0.153 0.000 2.398 47 V HA 0.239 4.352 4.120 -0.011 0.000 0.286 47 V C -0.115 175.847 176.094 -0.221 0.000 1.026 47 V CA -0.857 61.356 62.300 -0.144 0.000 0.868 47 V CB 0.993 32.838 31.823 0.036 0.000 0.982 47 V HN 0.655 nan 8.190 nan 0.000 0.443 48 H N 4.110 123.224 119.070 0.072 0.000 2.553 48 H HA 0.479 5.030 4.556 -0.010 0.000 0.222 48 H C -0.222 175.126 175.328 0.033 0.000 1.779 48 H CA -0.171 55.901 56.048 0.040 0.000 1.241 48 H CB 0.294 30.053 29.762 -0.006 0.000 1.647 48 H HN 0.652 nan 8.280 nan 0.000 0.523 49 E N 0.703 120.961 120.200 0.097 0.000 2.433 49 E HA 0.208 4.551 4.350 -0.011 0.000 0.273 49 E C -0.068 176.566 176.600 0.057 0.000 0.950 49 E CA -0.818 55.626 56.400 0.073 0.000 0.796 49 E CB 1.964 31.701 29.700 0.061 0.000 1.330 49 E HN 0.349 nan 8.360 nan 0.000 0.455 50 S N 0.155 115.883 115.700 0.045 0.000 2.585 50 S HA 0.044 4.507 4.470 -0.011 0.000 0.273 50 S C 1.191 175.810 174.600 0.031 0.000 1.339 50 S CA -0.526 57.695 58.200 0.036 0.000 1.028 50 S CB 0.624 63.842 63.200 0.030 0.000 0.906 50 S HN 0.553 nan 8.310 nan 0.000 0.528 51 L N 2.881 124.120 121.223 0.026 0.000 2.043 51 L HA -0.010 4.323 4.340 -0.011 0.000 0.212 51 L C 2.567 179.445 176.870 0.012 0.000 1.075 51 L CA 2.547 57.399 54.840 0.019 0.000 0.752 51 L CB -1.459 40.609 42.059 0.015 0.000 0.891 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -1.174 121.653 122.820 0.013 0.000 1.969 52 A HA -0.181 4.133 4.320 -0.011 0.000 0.218 52 A C 1.948 179.538 177.584 0.010 0.000 1.169 52 A CA 1.673 53.715 52.037 0.009 0.000 0.635 52 A CB -0.729 18.277 19.000 0.011 0.000 0.810 52 A HN 0.523 nan 8.150 nan 0.000 0.445 53 D N -0.467 119.944 120.400 0.017 0.000 2.178 53 D HA -0.065 4.568 4.640 -0.011 0.000 0.202 53 D C 1.929 178.238 176.300 0.015 0.000 0.974 53 D CA 1.175 55.188 54.000 0.022 0.000 0.841 53 D CB -0.120 40.698 40.800 0.030 0.000 0.953 53 D HN 0.240 nan 8.370 nan 0.000 0.478 54 V N 0.398 120.320 119.914 0.014 0.000 2.591 54 V HA -0.140 3.973 4.120 -0.011 0.000 0.249 54 V C 2.271 178.355 176.094 -0.017 0.000 1.053 54 V CA 1.174 63.479 62.300 0.009 0.000 1.068 54 V CB -0.356 31.483 31.823 0.027 0.000 0.689 54 V HN 0.146 nan 8.190 nan 0.000 0.462 55 Q N 0.071 119.858 119.800 -0.020 0.000 2.172 55 Q HA -0.051 4.283 4.340 -0.011 0.000 0.200 55 Q C 2.360 178.326 176.000 -0.056 0.000 0.964 55 Q CA 1.377 57.154 55.803 -0.043 0.000 0.855 55 Q CB -0.334 28.387 28.738 -0.028 0.000 0.918 55 Q HN 0.651 nan 8.270 nan 0.000 0.444 56 A N 0.360 123.160 122.820 -0.034 0.000 2.131 56 A HA -0.118 4.195 4.320 -0.011 0.000 0.220 56 A C 2.153 179.693 177.584 -0.072 0.000 1.158 56 A CA 0.943 52.960 52.037 -0.033 0.000 0.665 56 A CB -0.434 18.566 19.000 -0.000 0.000 0.795 56 A HN 0.214 nan 8.150 nan 0.000 0.460 57 V N -1.151 118.711 119.914 -0.087 0.000 2.720 57 V HA -0.273 3.840 4.120 -0.011 0.000 0.256 57 V C 2.214 178.184 176.094 -0.207 0.000 1.082 57 V CA 1.647 63.874 62.300 -0.122 0.000 1.101 57 V CB -1.107 30.667 31.823 -0.081 0.000 0.693 57 V HN 0.711 nan 8.190 nan 0.000 0.479 58 c N 0.832 119.266 118.600 -0.276 0.000 2.466 58 c HA -0.008 4.555 4.570 -0.011 0.000 0.283 58 c C 2.241 175.917 174.090 -0.689 0.000 1.472 58 c CA 1.046 57.033 56.329 -0.568 0.000 1.765 58 c CB -1.554 40.724 42.510 -0.387 0.000 1.724 58 c HN 0.724 nan 8.230 nan 0.000 0.560 59 S N -1.688 113.814 115.700 -0.331 0.000 2.754 59 S HA 0.235 4.699 4.470 -0.011 0.000 0.247 59 S C 0.267 174.832 174.600 -0.058 0.000 1.031 59 S CA -0.432 57.666 58.200 -0.171 0.000 1.014 59 S CB 0.007 63.171 63.200 -0.060 0.000 0.918 59 S HN 0.673 nan 8.310 nan 0.000 0.519 60 Q N 1.178 120.908 119.800 -0.116 0.000 3.060 60 Q HA 0.389 4.722 4.340 -0.011 0.000 0.211 60 Q C -0.263 175.705 176.000 -0.054 0.000 1.164 60 Q CA -0.776 54.861 55.803 -0.276 0.000 0.373 60 Q CB 0.126 28.442 28.738 -0.703 0.000 5.666 60 Q HN 0.053 nan 8.270 nan 0.000 0.318 61 K N 2.986 123.248 120.400 -0.229 0.000 2.336 61 K HA 0.068 4.382 4.320 -0.011 0.000 0.290 61 K C -0.687 175.910 176.600 -0.005 0.000 1.067 61 K CA 0.165 56.445 56.287 -0.012 0.000 0.962 61 K CB -0.520 31.960 32.500 -0.034 0.000 1.008 61 K HN 0.466 nan 8.250 nan 0.000 0.467 62 N N 3.062 121.733 118.700 -0.047 0.000 2.513 62 N HA 0.135 4.869 4.740 -0.011 0.000 0.268 62 N C -0.396 174.949 175.510 -0.275 0.000 1.180 62 N CA -0.228 52.577 53.050 -0.407 0.000 0.948 62 N CB 0.694 38.991 38.487 -0.316 0.000 1.083 62 N HN 0.274 nan 8.380 nan 0.000 0.455 63 V N -0.323 119.387 119.914 -0.339 0.000 3.202 63 V HA 0.837 4.951 4.120 -0.011 0.000 0.306 63 V C -0.714 175.259 176.094 -0.202 0.000 1.283 63 V CA -1.157 61.023 62.300 -0.200 0.000 1.065 63 V CB 0.907 32.642 31.823 -0.147 0.000 1.079 63 V HN 0.709 nan 8.190 nan 0.000 0.448 64 A N -0.070 122.670 122.820 -0.133 0.000 2.304 64 A HA 0.771 5.084 4.320 -0.011 0.000 0.301 64 A C 0.242 177.768 177.584 -0.097 0.000 1.132 64 A CA -0.250 51.722 52.037 -0.109 0.000 0.819 64 A CB 0.519 19.474 19.000 -0.076 0.000 1.094 64 A HN 1.273 nan 8.150 nan 0.000 0.492 65 c N 0.640 119.189 118.600 -0.085 0.000 2.480 65 c HA 0.287 4.851 4.570 -0.011 0.000 0.358 65 c C 2.035 176.089 174.090 -0.059 0.000 1.309 65 c CA -0.562 55.723 56.329 -0.074 0.000 2.465 65 c CB 0.305 42.774 42.510 -0.069 0.000 2.379 65 c HN 1.068 nan 8.230 nan 0.000 0.642 66 K N 1.548 121.917 120.400 -0.052 0.000 2.113 66 K HA -0.158 4.156 4.320 -0.011 0.000 0.208 66 K C 1.637 178.214 176.600 -0.038 0.000 1.047 66 K CA 1.879 58.143 56.287 -0.039 0.000 0.928 66 K CB -0.181 32.300 32.500 -0.031 0.000 0.716 66 K HN 0.724 nan 8.250 nan 0.000 0.446 67 N N -0.405 118.267 118.700 -0.046 0.000 2.521 67 N HA -0.045 4.688 4.740 -0.011 0.000 0.188 67 N C 1.165 176.652 175.510 -0.038 0.000 1.146 67 N CA 1.122 54.147 53.050 -0.043 0.000 0.893 67 N CB 0.741 39.196 38.487 -0.054 0.000 0.975 67 N HN 0.338 nan 8.380 nan 0.000 0.451 68 G N 0.107 108.883 108.800 -0.040 0.000 2.420 68 G HA2 -0.290 3.664 3.960 -0.011 0.000 0.221 68 G HA3 -0.290 3.664 3.960 -0.011 0.000 0.221 68 G C 0.031 174.907 174.900 -0.041 0.000 1.117 68 G CA -0.179 44.898 45.100 -0.037 0.000 0.657 68 G HN 0.374 nan 8.290 nan 0.000 0.512 69 Q N 1.568 121.345 119.800 -0.039 0.000 2.326 69 Q HA 0.237 4.570 4.340 -0.011 0.000 0.314 69 Q C 1.220 177.191 176.000 -0.048 0.000 1.091 69 Q CA 1.553 57.336 55.803 -0.034 0.000 0.974 69 Q CB 0.561 29.283 28.738 -0.028 0.000 1.220 69 Q HN 0.837 nan 8.270 nan 0.000 0.398 70 T N -0.956 113.571 114.554 -0.046 0.000 3.242 70 T HA 0.137 4.480 4.350 -0.011 0.000 0.253 70 T C 0.419 175.060 174.700 -0.097 0.000 0.946 70 T CA -0.630 61.419 62.100 -0.084 0.000 0.944 70 T CB -0.339 68.481 68.868 -0.079 0.000 1.122 70 T HN 0.507 nan 8.240 nan 0.000 0.546 71 N N 0.049 118.723 118.700 -0.044 0.000 2.321 71 N HA 0.155 4.889 4.740 -0.011 0.000 0.242 71 N C -0.419 175.098 175.510 0.011 0.000 1.141 71 N CA -0.449 52.639 53.050 0.064 0.000 0.864 71 N CB -0.548 38.036 38.487 0.162 0.000 1.100 71 N HN 0.318 nan 8.380 nan 0.000 0.510 72 c N 0.511 118.976 118.600 -0.225 0.000 2.365 72 c HA 0.615 5.178 4.570 -0.011 0.000 0.349 72 c C -0.713 173.059 174.090 -0.530 0.000 1.191 72 c CA -0.373 55.842 56.329 -0.191 0.000 2.114 72 c CB -0.089 42.335 42.510 -0.142 0.000 2.367 72 c HN 0.426 nan 8.230 nan 0.000 0.530 73 Y N 0.582 120.830 120.300 -0.086 0.000 2.470 73 Y HA 0.462 5.006 4.550 -0.011 0.000 0.341 73 Y C -0.101 175.719 175.900 -0.132 0.000 1.021 73 Y CA -0.525 57.516 58.100 -0.099 0.000 1.025 73 Y CB 1.201 39.604 38.460 -0.094 0.000 1.266 73 Y HN 0.607 nan 8.280 nan 0.000 0.448 74 Q N 2.089 121.873 119.800 -0.027 0.000 2.256 74 Q HA 0.495 4.828 4.340 -0.011 0.000 0.257 74 Q C -0.584 175.365 176.000 -0.085 0.000 0.936 74 Q CA -0.859 54.908 55.803 -0.060 0.000 0.903 74 Q CB 1.296 29.986 28.738 -0.080 0.000 1.263 74 Q HN 0.795 nan 8.270 nan 0.000 0.440 75 S N 2.999 118.687 115.700 -0.020 0.000 2.549 75 S HA 0.061 4.525 4.470 -0.011 0.000 0.279 75 S C 0.455 175.130 174.600 0.125 0.000 1.321 75 S CA -0.418 57.777 58.200 -0.009 0.000 1.054 75 S CB 0.365 63.599 63.200 0.058 0.000 0.899 75 S HN 0.658 nan 8.310 nan 0.000 0.497 76 Y N 2.527 122.910 120.300 0.138 0.000 2.128 76 Y HA -0.050 4.495 4.550 -0.009 0.000 0.284 76 Y C 1.904 177.946 175.900 0.237 0.000 1.154 76 Y CA 1.031 59.211 58.100 0.132 0.000 1.149 76 Y CB -0.937 37.574 38.460 0.084 0.000 0.976 76 Y HN 0.878 nan 8.280 nan 0.000 0.505 77 S N -1.018 114.884 115.700 0.336 0.000 2.718 77 S HA 0.516 4.980 4.470 -0.011 0.000 0.300 77 S C 0.044 174.606 174.600 -0.062 0.000 1.117 77 S CA -0.563 57.741 58.200 0.174 0.000 1.002 77 S CB 1.659 64.924 63.200 0.109 0.000 1.092 77 S HN 0.240 nan 8.310 nan 0.000 0.542 78 T N -0.535 113.841 114.554 -0.296 0.000 2.904 78 T HA 0.607 4.950 4.350 -0.011 0.000 0.290 78 T C -0.121 174.509 174.700 -0.117 0.000 1.018 78 T CA -0.632 61.242 62.100 -0.377 0.000 1.075 78 T CB 0.007 68.660 68.868 -0.357 0.000 0.986 78 T HN 0.661 nan 8.240 nan 0.000 0.523 79 M N 1.473 121.037 119.600 -0.061 0.000 2.591 79 M HA 0.398 4.871 4.480 -0.011 0.000 0.306 79 M C 0.155 176.478 176.300 0.040 0.000 1.190 79 M CA -0.930 54.377 55.300 0.011 0.000 0.889 79 M CB 2.592 35.217 32.600 0.042 0.000 1.728 79 M HN 0.730 nan 8.290 nan 0.000 0.458 80 S N 2.512 118.255 115.700 0.071 0.000 2.510 80 S HA 0.583 5.047 4.470 -0.011 0.000 0.279 80 S C -0.723 173.994 174.600 0.195 0.000 1.284 80 S CA -0.494 57.777 58.200 0.119 0.000 1.059 80 S CB -0.293 62.981 63.200 0.124 0.000 0.901 80 S HN 0.529 nan 8.310 nan 0.000 0.491 81 I N 1.744 122.427 120.570 0.188 0.000 2.994 81 I HA 0.670 4.833 4.170 -0.011 0.000 0.306 81 I C -0.966 175.253 176.117 0.169 0.000 1.195 81 I CA -0.637 60.749 61.300 0.143 0.000 1.001 81 I CB 2.480 40.533 38.000 0.087 0.000 1.244 81 I HN 0.348 nan 8.210 nan 0.000 0.437 82 T N 2.499 117.151 114.554 0.163 0.000 2.809 82 T HA 0.335 4.679 4.350 -0.011 0.000 0.284 82 T C -1.125 173.669 174.700 0.157 0.000 0.992 82 T CA -0.140 62.071 62.100 0.185 0.000 0.957 82 T CB 1.068 70.075 68.868 0.231 0.000 0.942 82 T HN 0.719 nan 8.240 nan 0.000 0.439 83 D N 1.579 122.045 120.400 0.110 0.000 2.249 83 D HA 0.404 5.037 4.640 -0.011 0.000 0.246 83 D C -0.620 175.751 176.300 0.119 0.000 1.114 83 D CA -0.242 53.803 54.000 0.075 0.000 0.854 83 D CB 0.537 41.374 40.800 0.062 0.000 1.132 83 D HN 0.490 nan 8.370 nan 0.000 0.461 84 c N 4.129 122.786 118.600 0.096 0.000 2.264 84 c HA 0.600 5.164 4.570 -0.011 0.000 0.324 84 c C 0.111 174.319 174.090 0.197 0.000 1.267 84 c CA -0.685 55.724 56.329 0.133 0.000 1.618 84 c CB -0.131 42.386 42.510 0.012 0.000 2.278 84 c HN 0.601 nan 8.230 nan 0.000 0.499 85 R N 2.059 122.735 120.500 0.295 0.000 2.513 85 R HA 0.310 4.643 4.340 -0.011 0.000 0.301 85 R C -0.395 176.039 176.300 0.224 0.000 0.968 85 R CA -0.235 56.018 56.100 0.255 0.000 0.872 85 R CB 0.847 31.226 30.300 0.132 0.000 1.177 85 R HN 0.776 nan 8.270 nan 0.000 0.444 86 E N 2.067 122.317 120.200 0.083 0.000 2.376 86 E HA 0.007 4.351 4.350 -0.011 0.000 0.266 86 E C -0.016 176.513 176.600 -0.117 0.000 1.009 86 E CA 0.278 56.532 56.400 -0.244 0.000 0.902 86 E CB 0.832 30.387 29.700 -0.240 0.000 0.972 86 E HN 0.689 nan 8.360 nan 0.000 0.439 87 T N 0.011 114.480 114.554 -0.141 0.000 2.726 87 T HA 0.161 4.505 4.350 -0.011 0.000 0.294 87 T C 1.292 175.954 174.700 -0.063 0.000 1.013 87 T CA -0.324 61.736 62.100 -0.068 0.000 0.996 87 T CB 1.162 69.997 68.868 -0.056 0.000 1.016 87 T HN 0.484 nan 8.240 nan 0.000 0.529 88 G N -0.294 108.484 108.800 -0.036 0.000 2.534 88 G HA2 -0.014 3.939 3.960 -0.011 0.000 0.217 88 G HA3 -0.014 3.939 3.960 -0.011 0.000 0.217 88 G C 1.429 176.310 174.900 -0.031 0.000 1.128 88 G CA 0.482 45.565 45.100 -0.028 0.000 0.784 88 G HN 0.824 nan 8.290 nan 0.000 0.542 89 S N -0.388 115.289 115.700 -0.039 0.000 2.517 89 S HA 0.250 4.714 4.470 -0.011 0.000 0.214 89 S C 1.194 175.764 174.600 -0.049 0.000 0.991 89 S CA 0.076 58.255 58.200 -0.036 0.000 0.906 89 S CB 0.258 63.440 63.200 -0.030 0.000 0.789 89 S HN 0.199 nan 8.310 nan 0.000 0.513 90 S N 2.047 117.699 115.700 -0.079 0.000 2.552 90 S HA 0.313 4.776 4.470 -0.011 0.000 0.289 90 S C -0.373 174.191 174.600 -0.061 0.000 1.304 90 S CA -0.060 58.075 58.200 -0.107 0.000 1.063 90 S CB 0.214 63.290 63.200 -0.208 0.000 0.848 90 S HN 0.568 nan 8.310 nan 0.000 0.499 91 K N 3.414 123.790 120.400 -0.040 0.000 2.570 91 K HA 0.211 4.525 4.320 -0.011 0.000 0.256 91 K C -1.598 175.026 176.600 0.040 0.000 0.939 91 K CA -0.753 55.542 56.287 0.013 0.000 0.833 91 K CB 0.730 33.237 32.500 0.011 0.000 1.318 91 K HN 0.652 nan 8.250 nan 0.000 0.433 92 Y N 5.245 125.534 120.300 -0.018 0.000 2.702 92 Y HA 0.080 4.624 4.550 -0.010 0.000 0.336 92 Y C -1.507 174.390 175.900 -0.005 0.000 1.235 92 Y CA -0.523 57.574 58.100 -0.005 0.000 1.492 92 Y CB 0.899 39.360 38.460 0.002 0.000 1.308 92 Y HN 0.534 nan 8.280 nan 0.000 0.589 93 P HA 0.047 nan 4.420 nan 0.000 0.257 93 P C -0.925 176.089 177.300 -0.477 0.000 1.325 93 P CA 0.487 62.888 63.100 -1.166 0.000 0.850 93 P CB 0.270 31.340 31.700 -1.048 0.000 1.324 94 N N 0.542 119.102 118.700 -0.234 0.000 3.271 94 N HA 0.098 4.831 4.740 -0.011 0.000 0.303 94 N C -0.086 175.371 175.510 -0.088 0.000 1.415 94 N CA -0.211 52.761 53.050 -0.129 0.000 1.159 94 N CB -0.247 38.186 38.487 -0.090 0.000 1.432 94 N HN 0.109 nan 8.380 nan 0.000 0.521 95 c N 1.021 119.582 118.600 -0.066 0.000 2.665 95 c HA 0.421 4.984 4.570 -0.011 0.000 0.416 95 c C 1.188 175.193 174.090 -0.142 0.000 1.305 95 c CA -0.721 55.553 56.329 -0.091 0.000 1.903 95 c CB -0.736 41.807 42.510 0.054 0.000 2.704 95 c HN 0.584 nan 8.230 nan 0.000 0.629 96 A N 2.367 124.980 122.820 -0.344 0.000 2.381 96 A HA 0.762 5.075 4.320 -0.011 0.000 0.299 96 A C -1.305 175.988 177.584 -0.485 0.000 1.049 96 A CA -0.388 51.500 52.037 -0.248 0.000 0.715 96 A CB 0.626 19.544 19.000 -0.136 0.000 1.222 96 A HN 0.779 nan 8.150 nan 0.000 0.428 97 Y N 0.717 121.036 120.300 0.031 0.000 2.549 97 Y HA 0.627 5.168 4.550 -0.015 0.000 0.339 97 Y C 0.338 176.267 175.900 0.048 0.000 1.053 97 Y CA -0.646 57.481 58.100 0.045 0.000 1.105 97 Y CB 2.129 40.626 38.460 0.062 0.000 1.258 97 Y HN 0.677 nan 8.280 nan 0.000 0.478 98 K N 0.833 121.358 120.400 0.208 0.000 2.244 98 K HA 0.510 4.824 4.320 -0.011 0.000 0.260 98 K C -1.267 175.432 176.600 0.166 0.000 0.951 98 K CA -0.459 55.912 56.287 0.140 0.000 0.826 98 K CB 1.071 33.625 32.500 0.091 0.000 1.108 98 K HN 0.707 nan 8.250 nan 0.000 0.433 99 T N 3.049 117.687 114.554 0.140 0.000 2.749 99 T HA 0.252 4.595 4.350 -0.011 0.000 0.287 99 T C -0.875 173.881 174.700 0.092 0.000 0.970 99 T CA -0.400 61.784 62.100 0.140 0.000 0.980 99 T CB 1.195 70.151 68.868 0.147 0.000 0.924 99 T HN 0.534 nan 8.240 nan 0.000 0.456 100 T N 3.698 118.306 114.554 0.090 0.000 2.833 100 T HA 0.404 4.747 4.350 -0.011 0.000 0.297 100 T C -0.302 174.431 174.700 0.054 0.000 1.015 100 T CA -0.794 61.343 62.100 0.062 0.000 0.963 100 T CB 1.516 70.421 68.868 0.062 0.000 0.955 100 T HN 0.503 nan 8.240 nan 0.000 0.449 101 Q N 2.504 122.320 119.800 0.027 0.000 2.230 101 Q HA 0.784 5.117 4.340 -0.011 0.000 0.248 101 Q C -0.901 175.114 176.000 0.025 0.000 0.915 101 Q CA -0.371 55.442 55.803 0.017 0.000 0.900 101 Q CB 1.137 29.853 28.738 -0.038 0.000 1.229 101 Q HN 0.902 nan 8.270 nan 0.000 0.439 102 A N 3.274 126.117 122.820 0.038 0.000 2.540 102 A HA 0.603 4.916 4.320 -0.011 0.000 0.291 102 A C -1.722 175.885 177.584 0.039 0.000 1.083 102 A CA -0.964 51.094 52.037 0.035 0.000 0.650 102 A CB 1.277 20.302 19.000 0.042 0.000 1.292 102 A HN 0.784 nan 8.150 nan 0.000 0.435 103 N N 1.037 119.749 118.700 0.020 0.000 2.442 103 N HA 0.539 5.272 4.740 -0.011 0.000 0.274 103 N C -1.253 174.243 175.510 -0.024 0.000 1.002 103 N CA -0.233 52.817 53.050 0.000 0.000 0.910 103 N CB 1.733 40.210 38.487 -0.017 0.000 1.244 103 N HN 0.593 nan 8.380 nan 0.000 0.492 104 K N 0.389 120.772 120.400 -0.028 0.000 2.522 104 K HA 0.399 4.712 4.320 -0.011 0.000 0.275 104 K C -0.901 175.643 176.600 -0.093 0.000 1.006 104 K CA -0.795 55.466 56.287 -0.045 0.000 0.890 104 K CB 1.885 34.419 32.500 0.056 0.000 1.475 104 K HN 0.370 nan 8.250 nan 0.000 0.441 105 H N 1.359 120.454 119.070 0.041 0.000 2.683 105 H HA 0.227 4.776 4.556 -0.012 0.000 0.339 105 H C -0.073 175.250 175.328 -0.008 0.000 1.081 105 H CA -0.058 56.001 56.048 0.019 0.000 1.432 105 H CB 0.571 30.340 29.762 0.011 0.000 1.462 105 H HN 0.474 nan 8.280 nan 0.000 0.557 106 I N 0.419 121.024 120.570 0.058 0.000 2.525 106 I HA 0.480 4.643 4.170 -0.011 0.000 0.301 106 I C -0.610 175.398 176.117 -0.182 0.000 0.992 106 I CA -0.887 60.349 61.300 -0.105 0.000 1.162 106 I CB 1.340 39.283 38.000 -0.095 0.000 1.332 106 I HN 0.252 nan 8.210 nan 0.000 0.458 107 I N 6.293 126.650 120.570 -0.356 0.000 2.418 107 I HA 0.498 4.662 4.170 -0.011 0.000 0.287 107 I C -0.357 175.542 176.117 -0.363 0.000 1.008 107 I CA -0.613 60.530 61.300 -0.261 0.000 1.104 107 I CB 1.937 39.823 38.000 -0.189 0.000 1.264 107 I HN 0.591 nan 8.210 nan 0.000 0.438 108 V N 2.848 122.645 119.914 -0.196 0.000 2.914 108 V HA 0.976 5.090 4.120 -0.011 0.000 0.314 108 V C -0.182 175.902 176.094 -0.017 0.000 1.084 108 V CA -0.851 61.366 62.300 -0.139 0.000 0.963 108 V CB 1.710 33.468 31.823 -0.108 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 2.060 124.884 122.820 0.007 0.000 2.301 109 A HA 0.802 5.115 4.320 -0.011 0.000 0.312 109 A C -0.096 177.469 177.584 -0.031 0.000 1.182 109 A CA -0.350 51.708 52.037 0.035 0.000 0.826 109 A CB 0.519 19.555 19.000 0.059 0.000 1.134 109 A HN 1.189 nan 8.150 nan 0.000 0.501 110 c N 1.401 119.927 118.600 -0.123 0.000 2.562 110 c HA 0.952 5.516 4.570 -0.011 0.000 0.332 110 c C -0.148 173.618 174.090 -0.539 0.000 1.201 110 c CA -0.461 55.575 56.329 -0.487 0.000 1.803 110 c CB 1.088 42.989 42.510 -1.015 0.000 2.328 110 c HN 1.031 nan 8.230 nan 0.000 0.500 111 E N 0.275 120.179 120.200 -0.493 0.000 2.417 111 E HA 0.561 4.905 4.350 -0.011 0.000 0.280 111 E C -0.389 176.235 176.600 0.040 0.000 1.112 111 E CA -0.331 56.028 56.400 -0.069 0.000 0.863 111 E CB 0.808 30.536 29.700 0.047 0.000 1.346 111 E HN 1.751 nan 8.360 nan 0.000 0.443 112 G N 0.695 109.595 108.800 0.167 0.000 2.728 112 G HA2 -0.102 3.852 3.960 -0.011 0.000 0.294 112 G HA3 -0.102 3.852 3.960 -0.011 0.000 0.294 112 G C -1.096 173.904 174.900 0.166 0.000 1.342 112 G CA -0.191 44.980 45.100 0.119 0.000 0.866 112 G HN 0.910 nan 8.290 nan 0.000 0.534 113 N N 0.728 119.485 118.700 0.095 0.000 2.533 113 N HA 0.630 5.364 4.740 -0.011 0.000 0.289 113 N C -1.590 173.949 175.510 0.048 0.000 1.103 113 N CA -0.831 52.266 53.050 0.079 0.000 0.877 113 N CB 1.409 39.926 38.487 0.050 0.000 1.419 113 N HN 0.725 nan 8.380 nan 0.000 0.517 114 P HA 0.003 nan 4.420 nan 0.000 0.269 114 P C -1.056 176.314 177.300 0.116 0.000 1.217 114 P CA 0.026 63.165 63.100 0.066 0.000 0.783 114 P CB 0.382 32.105 31.700 0.038 0.000 0.898 115 Y N 2.068 122.345 120.300 -0.039 0.000 2.640 115 Y HA 0.290 4.834 4.550 -0.010 0.000 0.355 115 Y C 0.357 176.217 175.900 -0.068 0.000 1.088 115 Y CA -0.528 57.540 58.100 -0.053 0.000 1.443 115 Y CB -0.482 37.929 38.460 -0.080 0.000 1.224 115 Y HN 0.191 nan 8.280 nan 0.000 0.516 116 V N 3.973 123.797 119.914 -0.151 0.000 3.046 116 V HA 0.771 4.884 4.120 -0.011 0.000 0.316 116 V C -2.823 173.141 176.094 -0.216 0.000 1.104 116 V CA -3.337 58.870 62.300 -0.155 0.000 1.006 116 V CB 1.888 33.666 31.823 -0.074 0.000 1.058 116 V HN 0.421 nan 8.190 nan 0.000 0.440 117 P HA 0.316 nan 4.420 nan 0.000 0.271 117 P C 0.437 177.673 177.300 -0.106 0.000 1.216 117 P CA 0.165 63.189 63.100 -0.127 0.000 0.776 117 P CB 1.128 32.784 31.700 -0.072 0.000 0.881 118 V N -1.037 118.817 119.914 -0.101 0.000 3.562 118 V HA 0.362 4.475 4.120 -0.011 0.000 0.270 118 V C 0.262 176.142 176.094 -0.357 0.000 1.418 118 V CA 0.579 62.770 62.300 -0.182 0.000 1.033 118 V CB -0.497 31.251 31.823 -0.126 0.000 0.820 118 V HN 0.478 nan 8.190 nan 0.000 0.441 119 H N -0.527 118.540 119.070 -0.005 0.000 2.996 119 H HA 0.491 5.049 4.556 0.002 0.000 0.368 119 H C -1.963 173.400 175.328 0.058 0.000 1.185 119 H CA -0.636 55.430 56.048 0.030 0.000 1.160 119 H CB 2.619 32.387 29.762 0.010 0.000 1.820 119 H HN 0.257 nan 8.280 nan 0.000 0.547 120 F N 1.471 121.472 119.950 0.084 0.000 2.410 120 F HA 0.096 4.612 4.527 -0.019 0.000 0.349 120 F C 0.881 176.702 175.800 0.034 0.000 1.117 120 F CA -0.031 57.984 58.000 0.026 0.000 1.104 120 F CB 0.848 39.836 39.000 -0.020 0.000 1.122 120 F HN 0.575 nan 8.300 nan 0.000 0.483 121 D N 3.112 123.399 120.400 -0.189 0.000 2.380 121 D HA 0.467 5.101 4.640 -0.011 0.000 0.212 121 D C -0.321 175.942 176.300 -0.062 0.000 1.021 121 D CA 0.890 54.841 54.000 -0.081 0.000 0.884 121 D CB 0.576 41.312 40.800 -0.108 0.000 1.001 121 D HN 0.670 nan 8.370 nan 0.000 0.506 122 A N -1.004 121.692 122.820 -0.207 0.000 2.395 122 A HA 0.499 4.813 4.320 -0.011 0.000 0.297 122 A C -1.585 175.936 177.584 -0.105 0.000 0.966 122 A CA -0.287 51.735 52.037 -0.025 0.000 0.570 122 A CB -0.017 18.978 19.000 -0.007 0.000 1.447 122 A HN 0.290 nan 8.150 nan 0.000 0.511 123 S N -0.632 115.113 115.700 0.074 0.000 2.575 123 S HA 0.740 5.203 4.470 -0.011 0.000 0.278 123 S C -0.513 174.146 174.600 0.097 0.000 1.139 123 S CA -0.296 57.961 58.200 0.095 0.000 0.954 123 S CB 1.025 64.355 63.200 0.217 0.000 1.054 123 S HN 1.709 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.985 119.914 0.118 0.000 2.409 124 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 124 V CA 0.000 62.380 62.300 0.133 0.000 1.235 124 V CB 0.000 31.891 31.823 0.113 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556