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 3jzp_1_A DATA FIRST_RESID 23 DATA SEQUENCE QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH DATA SEQUENCE MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVTL 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 23 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 23 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 24 I N 2.151 122.720 120.570 -0.003 0.000 2.454 24 I HA -0.202 3.954 4.170 -0.024 0.000 0.254 24 I C 1.430 177.548 176.117 0.001 0.000 1.156 24 I CA 1.860 63.159 61.300 -0.002 0.000 1.433 24 I CB 0.022 38.020 38.000 -0.003 0.000 1.082 24 I HN 0.676 nan 8.210 nan 0.000 0.432 25 N N -0.076 118.626 118.700 0.004 0.000 2.322 25 N HA -0.014 4.712 4.740 -0.024 0.000 0.194 25 N C 0.066 175.589 175.510 0.022 0.000 1.126 25 N CA 0.083 53.139 53.050 0.010 0.000 0.845 25 N CB -0.036 38.457 38.487 0.010 0.000 0.976 25 N HN 0.435 nan 8.380 nan 0.000 0.475 26 Q N 0.557 120.368 119.800 0.019 0.000 2.248 26 Q HA 0.557 4.883 4.340 -0.024 0.000 0.263 26 Q C -0.300 175.721 176.000 0.036 0.000 1.007 26 Q CA -0.977 54.846 55.803 0.032 0.000 0.877 26 Q CB 2.977 31.721 28.738 0.008 0.000 1.315 26 Q HN 0.139 nan 8.270 nan 0.000 0.454 27 V N -1.820 118.133 119.914 0.065 0.000 3.078 27 V HA 0.670 4.776 4.120 -0.024 0.000 0.311 27 V C -0.947 175.201 176.094 0.089 0.000 1.138 27 V CA -1.206 61.132 62.300 0.063 0.000 1.007 27 V CB 2.311 34.173 31.823 0.065 0.000 1.045 27 V HN 0.806 nan 8.190 nan 0.000 0.432 28 R N 2.563 123.101 120.500 0.064 0.000 2.310 28 R HA 0.549 4.875 4.340 -0.024 0.000 0.316 28 R C -2.867 173.473 176.300 0.068 0.000 1.004 28 R CA -1.873 54.268 56.100 0.070 0.000 0.900 28 R CB 1.824 32.141 30.300 0.028 0.000 1.152 28 R HN 0.609 nan 8.270 nan 0.000 0.513 29 P HA -0.005 nan 4.420 nan 0.000 0.268 29 P C -0.778 176.524 177.300 0.003 0.000 1.204 29 P CA 0.074 63.194 63.100 0.033 0.000 0.768 29 P CB 0.631 32.337 31.700 0.010 0.000 0.842 30 K N 2.277 122.666 120.400 -0.018 0.000 2.276 30 K HA 0.086 4.392 4.320 -0.024 0.000 0.259 30 K C 1.575 178.151 176.600 -0.040 0.000 1.001 30 K CA -0.330 55.943 56.287 -0.022 0.000 0.927 30 K CB 0.164 32.650 32.500 -0.024 0.000 0.969 30 K HN 0.385 nan 8.250 nan 0.000 0.490 31 L N 2.409 123.613 121.223 -0.032 0.000 2.010 31 L HA -0.253 4.073 4.340 -0.024 0.000 0.219 31 L C -0.561 176.273 176.870 -0.061 0.000 1.077 31 L CA 1.707 56.523 54.840 -0.039 0.000 0.773 31 L CB -1.459 40.590 42.059 -0.017 0.000 0.892 31 L HN 0.665 nan 8.230 nan 0.000 0.436 32 P HA -0.187 nan 4.420 nan 0.000 0.217 32 P C 1.833 179.066 177.300 -0.111 0.000 1.150 32 P CA 1.292 64.352 63.100 -0.066 0.000 0.832 32 P CB -0.002 31.669 31.700 -0.048 0.000 0.787 33 L N -0.663 120.489 121.223 -0.118 0.000 2.156 33 L HA -0.039 4.287 4.340 -0.024 0.000 0.208 33 L C 2.375 179.114 176.870 -0.219 0.000 1.095 33 L CA 1.343 56.084 54.840 -0.164 0.000 0.770 33 L CB -1.649 40.333 42.059 -0.128 0.000 0.914 33 L HN -0.174 nan 8.230 nan 0.000 0.439 34 L N -0.506 120.593 121.223 -0.206 0.000 2.083 34 L HA -0.164 4.162 4.340 -0.024 0.000 0.209 34 L C 2.427 179.036 176.870 -0.435 0.000 1.083 34 L CA 1.673 56.311 54.840 -0.337 0.000 0.752 34 L CB -0.756 41.137 42.059 -0.277 0.000 0.899 34 L HN 0.162 nan 8.230 nan 0.000 0.433 35 K N -0.252 120.006 120.400 -0.237 0.000 2.097 35 K HA -0.112 4.193 4.320 -0.024 0.000 0.206 35 K C 2.143 178.668 176.600 -0.126 0.000 1.049 35 K CA 1.749 57.965 56.287 -0.119 0.000 0.933 35 K CB -0.424 32.048 32.500 -0.048 0.000 0.717 35 K HN 0.415 nan 8.250 nan 0.000 0.442 36 I N 0.966 121.391 120.570 -0.242 0.000 2.202 36 I HA -0.278 3.878 4.170 -0.024 0.000 0.242 36 I C 2.235 178.170 176.117 -0.304 0.000 1.091 36 I CA 0.949 61.991 61.300 -0.430 0.000 1.368 36 I CB -0.238 37.346 38.000 -0.694 0.000 1.058 36 I HN 0.052 nan 8.210 nan 0.000 0.410 37 L N -0.367 120.674 121.223 -0.303 0.000 2.046 37 L HA -0.242 4.084 4.340 -0.024 0.000 0.208 37 L C 2.546 179.305 176.870 -0.185 0.000 1.077 37 L CA 1.651 56.319 54.840 -0.287 0.000 0.747 37 L CB -1.103 40.656 42.059 -0.500 0.000 0.896 37 L HN 0.339 nan 8.230 nan 0.000 0.432 38 H N -0.358 118.615 119.070 -0.162 0.000 2.353 38 H HA -0.127 4.416 4.556 -0.022 0.000 0.300 38 H C 2.376 177.684 175.328 -0.034 0.000 1.090 38 H CA 0.702 56.690 56.048 -0.100 0.000 1.327 38 H CB 0.085 29.825 29.762 -0.036 0.000 1.383 38 H HN 0.395 nan 8.280 nan 0.000 0.508 39 A N 1.109 124.018 122.820 0.147 0.000 1.986 39 A HA -0.153 4.153 4.320 -0.024 0.000 0.220 39 A C 2.359 180.054 177.584 0.184 0.000 1.171 39 A CA 1.525 53.668 52.037 0.177 0.000 0.640 39 A CB -0.651 18.516 19.000 0.279 0.000 0.811 39 A HN 0.473 nan 8.150 nan 0.000 0.451 40 A N -2.276 120.660 122.820 0.194 0.000 2.251 40 A HA 0.436 4.742 4.320 -0.024 0.000 0.209 40 A C 1.641 179.349 177.584 0.208 0.000 1.187 40 A CA 1.154 53.323 52.037 0.220 0.000 0.823 40 A CB -0.720 18.450 19.000 0.285 0.000 0.846 40 A HN 1.851 nan 8.150 nan 0.000 0.486 41 G N -2.239 106.616 108.800 0.092 0.000 2.184 41 G HA2 0.155 4.101 3.960 -0.024 0.000 0.206 41 G HA3 0.155 4.101 3.960 -0.024 0.000 0.206 41 G C 0.445 175.274 174.900 -0.118 0.000 0.995 41 G CA 0.061 45.207 45.100 0.076 0.000 0.651 41 G HN 1.462 nan 8.290 nan 0.000 0.511 42 A N -0.247 122.250 122.820 -0.539 0.000 2.386 42 A HA 0.707 5.013 4.320 -0.024 0.000 0.248 42 A C 0.376 177.933 177.584 -0.045 0.000 1.082 42 A CA 0.597 52.178 52.037 -0.760 0.000 0.789 42 A CB 0.401 18.757 19.000 -1.073 0.000 1.025 42 A HN 0.522 nan 8.150 nan 0.000 0.490 43 Q N -0.457 119.419 119.800 0.126 0.000 2.372 43 Q HA 0.583 4.909 4.340 -0.024 0.000 0.273 43 Q C 0.082 176.180 176.000 0.164 0.000 1.078 43 Q CA -0.013 55.842 55.803 0.086 0.000 0.806 43 Q CB 2.355 31.105 28.738 0.020 0.000 1.332 43 Q HN 1.856 nan 8.270 nan 0.000 0.435 44 G N 1.110 109.968 108.800 0.096 0.000 2.610 44 G HA2 -0.215 3.731 3.960 -0.024 0.000 0.304 44 G HA3 -0.215 3.731 3.960 -0.024 0.000 0.304 44 G C -0.268 174.660 174.900 0.046 0.000 1.309 44 G CA -0.152 44.930 45.100 -0.030 0.000 0.906 44 G HN 0.678 nan 8.290 nan 0.000 0.521 45 E N -0.716 119.368 120.200 -0.193 0.000 2.474 45 E HA 0.281 4.617 4.350 -0.024 0.000 0.215 45 E C 0.825 177.297 176.600 -0.213 0.000 0.867 45 E CA 0.231 56.582 56.400 -0.081 0.000 1.135 45 E CB 0.563 30.248 29.700 -0.024 0.000 1.147 45 E HN 0.468 nan 8.360 nan 0.000 0.534 46 M N 0.697 119.981 119.600 -0.527 0.000 2.465 46 M HA 0.489 4.954 4.480 -0.024 0.000 0.316 46 M C -1.234 174.642 176.300 -0.706 0.000 1.121 46 M CA -0.507 54.572 55.300 -0.370 0.000 0.934 46 M CB 1.781 34.271 32.600 -0.182 0.000 1.692 46 M HN -0.153 nan 8.290 nan 0.000 0.444 47 F N -1.086 118.884 119.950 0.035 0.000 2.662 47 F HA 0.537 5.039 4.527 -0.041 0.000 0.312 47 F C 0.399 176.226 175.800 0.045 0.000 1.113 47 F CA -0.872 57.163 58.000 0.059 0.000 0.951 47 F CB 1.687 40.740 39.000 0.089 0.000 1.344 47 F HN 0.547 nan 8.300 nan 0.000 0.462 48 T N -1.822 112.891 114.554 0.264 0.000 2.849 48 T HA 0.351 4.687 4.350 -0.024 0.000 0.284 48 T C 0.868 175.653 174.700 0.143 0.000 1.004 48 T CA -0.669 61.520 62.100 0.148 0.000 1.021 48 T CB 1.304 70.233 68.868 0.102 0.000 1.013 48 T HN 0.356 nan 8.240 nan 0.000 0.527 49 V N 1.478 121.438 119.914 0.077 0.000 2.407 49 V HA -0.134 3.972 4.120 -0.024 0.000 0.248 49 V C 2.832 178.955 176.094 0.049 0.000 1.055 49 V CA 1.725 64.052 62.300 0.046 0.000 1.049 49 V CB -0.823 31.001 31.823 0.001 0.000 0.662 49 V HN 0.886 nan 8.190 nan 0.000 0.455 50 K N -0.252 120.177 120.400 0.049 0.000 2.097 50 K HA -0.213 4.093 4.320 -0.024 0.000 0.206 50 K C 2.167 178.807 176.600 0.068 0.000 1.049 50 K CA 1.723 58.037 56.287 0.045 0.000 0.933 50 K CB -0.154 32.362 32.500 0.027 0.000 0.717 50 K HN 0.583 nan 8.250 nan 0.000 0.442 51 E N 0.245 120.511 120.200 0.111 0.000 2.072 51 E HA -0.155 4.180 4.350 -0.024 0.000 0.191 51 E C 2.040 178.727 176.600 0.145 0.000 0.985 51 E CA 1.076 57.574 56.400 0.164 0.000 0.801 51 E CB 0.009 29.927 29.700 0.362 0.000 0.750 51 E HN 0.015 nan 8.360 nan 0.000 0.452 52 V N 1.382 121.346 119.914 0.083 0.000 2.287 52 V HA -0.304 3.802 4.120 -0.024 0.000 0.248 52 V C 2.314 178.417 176.094 0.014 0.000 1.053 52 V CA 1.511 63.802 62.300 -0.015 0.000 1.027 52 V CB -0.353 31.459 31.823 -0.019 0.000 0.646 52 V HN 0.355 nan 8.190 nan 0.000 0.447 53 M N -0.651 118.970 119.600 0.035 0.000 2.175 53 M HA -0.151 4.315 4.480 -0.024 0.000 0.264 53 M C 2.205 178.516 176.300 0.018 0.000 1.063 53 M CA 2.060 57.384 55.300 0.039 0.000 1.119 53 M CB -1.508 31.125 32.600 0.054 0.000 1.377 53 M HN 0.599 nan 8.290 nan 0.000 0.415 54 H N 0.005 119.026 119.070 -0.082 0.000 2.293 54 H HA -0.191 4.348 4.556 -0.028 0.000 0.300 54 H C 1.688 176.903 175.328 -0.187 0.000 1.082 54 H CA 2.264 58.205 56.048 -0.180 0.000 1.308 54 H CB -0.331 29.228 29.762 -0.338 0.000 1.375 54 H HN 0.279 nan 8.280 nan 0.000 0.495 55 Y N -0.642 119.552 120.300 -0.176 0.000 2.314 55 Y HA -0.071 4.461 4.550 -0.030 0.000 0.293 55 Y C 2.434 178.256 175.900 -0.130 0.000 1.129 55 Y CA 0.921 58.897 58.100 -0.206 0.000 1.201 55 Y CB -0.477 37.903 38.460 -0.133 0.000 0.999 55 Y HN 0.280 nan 8.280 nan 0.000 0.541 56 L N -0.125 121.116 121.223 0.029 0.000 2.093 56 L HA -0.013 4.313 4.340 -0.024 0.000 0.208 56 L C 2.340 179.270 176.870 0.099 0.000 1.085 56 L CA 2.062 56.924 54.840 0.037 0.000 0.755 56 L CB -1.140 40.921 42.059 0.003 0.000 0.904 56 L HN 0.175 nan 8.230 nan 0.000 0.435 57 G N -1.476 107.339 108.800 0.025 0.000 2.402 57 G HA2 -0.229 3.716 3.960 -0.024 0.000 0.216 57 G HA3 -0.229 3.716 3.960 -0.024 0.000 0.216 57 G C 1.404 176.314 174.900 0.016 0.000 1.162 57 G CA 0.413 45.529 45.100 0.026 0.000 0.777 57 G HN 0.401 nan 8.290 nan 0.000 0.539 58 Q N -0.445 119.310 119.800 -0.076 0.000 2.124 58 Q HA -0.119 4.207 4.340 -0.024 0.000 0.202 58 Q C 2.148 178.207 176.000 0.098 0.000 0.977 58 Q CA 1.108 56.888 55.803 -0.039 0.000 0.850 58 Q CB -0.553 28.108 28.738 -0.128 0.000 0.901 58 Q HN 0.678 nan 8.270 nan 0.000 0.429 59 Y N 1.060 121.368 120.300 0.014 0.000 2.128 59 Y HA -0.212 4.326 4.550 -0.020 0.000 0.284 59 Y C 2.112 178.047 175.900 0.060 0.000 1.154 59 Y CA 1.488 59.612 58.100 0.040 0.000 1.149 59 Y CB -0.295 38.188 38.460 0.038 0.000 0.976 59 Y HN 0.004 nan 8.280 nan 0.000 0.505 60 I N -0.394 120.319 120.570 0.238 0.000 2.226 60 I HA -0.366 3.790 4.170 -0.024 0.000 0.245 60 I C 2.386 178.599 176.117 0.159 0.000 1.100 60 I CA 1.619 63.023 61.300 0.173 0.000 1.374 60 I CB -0.340 37.800 38.000 0.234 0.000 1.057 60 I HN 0.336 nan 8.210 nan 0.000 0.413 61 M N 0.150 119.846 119.600 0.160 0.000 2.077 61 M HA -0.150 4.316 4.480 -0.024 0.000 0.261 61 M C 2.480 178.866 176.300 0.144 0.000 1.070 61 M CA 1.836 57.269 55.300 0.221 0.000 1.125 61 M CB -0.543 32.116 32.600 0.099 0.000 1.339 61 M HN 0.278 nan 8.290 nan 0.000 0.409 62 V N -1.630 118.311 119.914 0.045 0.000 2.626 62 V HA -0.136 3.970 4.120 -0.024 0.000 0.252 62 V C 1.775 177.828 176.094 -0.068 0.000 1.067 62 V CA 1.485 63.785 62.300 -0.000 0.000 1.081 62 V CB -0.875 30.947 31.823 -0.001 0.000 0.686 62 V HN 0.373 nan 8.190 nan 0.000 0.468 63 K N -0.183 120.129 120.400 -0.147 0.000 2.487 63 K HA 0.120 4.426 4.320 -0.024 0.000 0.192 63 K C 0.392 176.888 176.600 -0.174 0.000 1.027 63 K CA 0.276 56.437 56.287 -0.209 0.000 1.054 63 K CB -0.104 32.162 32.500 -0.390 0.000 0.824 63 K HN 0.663 nan 8.250 nan 0.000 0.510 64 Q N 0.524 120.233 119.800 -0.151 0.000 2.439 64 Q HA -0.179 4.147 4.340 -0.024 0.000 0.325 64 Q C 0.480 176.242 176.000 -0.397 0.000 1.372 64 Q CA 0.045 55.637 55.803 -0.351 0.000 0.909 64 Q CB -1.699 26.845 28.738 -0.323 0.000 1.167 64 Q HN 0.359 nan 8.270 nan 0.000 0.418 65 L N -0.498 120.592 121.223 -0.222 0.000 2.418 65 L HA 0.014 4.340 4.340 -0.024 0.000 0.218 65 L C 1.069 177.885 176.870 -0.090 0.000 1.125 65 L CA 0.189 54.961 54.840 -0.115 0.000 0.835 65 L CB -0.310 41.748 42.059 -0.001 0.000 0.953 65 L HN 0.419 nan 8.230 nan 0.000 0.454 66 Y N -0.918 119.368 120.300 -0.024 0.000 2.379 66 Y HA 0.228 4.763 4.550 -0.024 0.000 0.337 66 Y C 0.403 176.306 175.900 0.004 0.000 1.238 66 Y CA -1.795 56.280 58.100 -0.042 0.000 1.405 66 Y CB -0.121 38.297 38.460 -0.069 0.000 1.310 66 Y HN -0.106 nan 8.280 nan 0.000 0.569 67 D N 2.249 122.755 120.400 0.176 0.000 2.417 67 D HA -0.064 4.561 4.640 -0.024 0.000 0.250 67 D C 0.818 177.193 176.300 0.125 0.000 1.166 67 D CA 0.112 54.174 54.000 0.103 0.000 0.881 67 D CB 1.388 42.275 40.800 0.145 0.000 1.164 67 D HN 0.849 nan 8.370 nan 0.000 0.467 68 Q N 3.248 123.064 119.800 0.026 0.000 2.170 68 Q HA -0.201 4.125 4.340 -0.024 0.000 0.203 68 Q C 1.571 177.619 176.000 0.080 0.000 0.976 68 Q CA 1.772 57.623 55.803 0.080 0.000 0.858 68 Q CB 0.130 28.864 28.738 -0.008 0.000 0.907 68 Q HN 0.631 nan 8.270 nan 0.000 0.433 69 Q N -0.596 119.225 119.800 0.035 0.000 2.165 69 Q HA 0.049 4.374 4.340 -0.024 0.000 0.197 69 Q C -0.046 175.974 176.000 0.033 0.000 0.952 69 Q CA 0.730 56.550 55.803 0.028 0.000 0.848 69 Q CB 0.509 29.252 28.738 0.008 0.000 0.931 69 Q HN 0.289 nan 8.270 nan 0.000 0.470 70 E N 1.394 121.596 120.200 0.004 0.000 2.546 70 E HA 0.103 4.439 4.350 -0.024 0.000 0.227 70 E C -0.145 176.353 176.600 -0.170 0.000 1.009 70 E CA -0.102 56.260 56.400 -0.064 0.000 0.813 70 E CB 0.991 30.610 29.700 -0.135 0.000 1.269 70 E HN 0.302 nan 8.360 nan 0.000 0.432 71 Q N 0.071 119.856 119.800 -0.025 0.000 2.541 71 Q HA -0.138 4.188 4.340 -0.024 0.000 0.215 71 Q C 1.158 177.109 176.000 -0.082 0.000 0.977 71 Q CA 0.955 56.748 55.803 -0.017 0.000 0.934 71 Q CB -0.315 28.378 28.738 -0.076 0.000 0.988 71 Q HN 0.608 nan 8.270 nan 0.000 0.521 72 H N -2.286 116.757 119.070 -0.044 0.000 2.551 72 H HA 0.172 4.713 4.556 -0.025 0.000 0.266 72 H C 0.422 175.662 175.328 -0.147 0.000 0.964 72 H CA -0.121 55.876 56.048 -0.084 0.000 1.180 72 H CB 0.153 29.879 29.762 -0.061 0.000 1.408 72 H HN -0.024 nan 8.280 nan 0.000 0.563 73 M N 2.022 121.286 119.600 -0.559 0.000 2.188 73 M HA 0.293 4.759 4.480 -0.024 0.000 0.357 73 M C -0.845 175.222 176.300 -0.389 0.000 1.204 73 M CA -0.718 54.297 55.300 -0.474 0.000 1.095 73 M CB 2.057 34.427 32.600 -0.384 0.000 1.604 73 M HN 0.023 nan 8.290 nan 0.000 0.464 74 V N 4.810 124.327 119.914 -0.662 0.000 2.448 74 V HA 0.366 4.472 4.120 -0.024 0.000 0.295 74 V C -1.154 174.606 176.094 -0.557 0.000 1.025 74 V CA -0.668 61.308 62.300 -0.540 0.000 0.859 74 V CB 1.468 32.781 31.823 -0.850 0.000 0.988 74 V HN 0.634 nan 8.190 nan 0.000 0.431 75 Y N 3.509 123.733 120.300 -0.127 0.000 2.342 75 Y HA 0.420 4.957 4.550 -0.022 0.000 0.338 75 Y C 0.866 176.759 175.900 -0.012 0.000 0.965 75 Y CA -0.710 57.353 58.100 -0.062 0.000 1.159 75 Y CB 1.427 39.843 38.460 -0.073 0.000 1.157 75 Y HN 0.805 nan 8.280 nan 0.000 0.486 76 C N -0.196 119.175 119.300 0.117 0.000 3.101 76 C HA 0.576 5.022 4.460 -0.024 0.000 0.253 76 C C 1.045 176.101 174.990 0.109 0.000 1.754 76 C CA -0.923 58.171 59.018 0.126 0.000 1.756 76 C CB -0.896 26.945 27.740 0.168 0.000 3.227 76 C HN 1.000 nan 8.230 nan 0.000 0.483 77 G N 0.457 109.322 108.800 0.109 0.000 2.343 77 G HA2 0.448 4.393 3.960 -0.024 0.000 0.254 77 G HA3 0.448 4.393 3.960 -0.024 0.000 0.254 77 G C 1.189 176.127 174.900 0.064 0.000 1.277 77 G CA 0.792 45.942 45.100 0.083 0.000 0.909 77 G HN 1.840 nan 8.290 nan 0.000 0.502 78 G N 1.570 110.402 108.800 0.054 0.000 2.176 78 G HA2 -0.259 3.687 3.960 -0.024 0.000 0.253 78 G HA3 -0.259 3.687 3.960 -0.024 0.000 0.253 78 G C 0.279 175.211 174.900 0.054 0.000 0.979 78 G CA 0.414 45.541 45.100 0.044 0.000 0.641 78 G HN 0.861 nan 8.290 nan 0.000 0.530 79 D N -0.157 120.287 120.400 0.074 0.000 2.229 79 D HA 0.426 5.051 4.640 -0.024 0.000 0.249 79 D C 1.566 177.928 176.300 0.102 0.000 1.027 79 D CA -0.576 53.486 54.000 0.102 0.000 0.923 79 D CB 1.495 42.379 40.800 0.139 0.000 1.174 79 D HN 0.042 nan 8.370 nan 0.000 0.443 80 L N 4.220 125.511 121.223 0.114 0.000 2.127 80 L HA -0.150 4.176 4.340 -0.024 0.000 0.211 80 L C 2.045 178.945 176.870 0.050 0.000 1.089 80 L CA 1.422 56.303 54.840 0.067 0.000 0.757 80 L CB -0.730 41.360 42.059 0.051 0.000 0.899 80 L HN 0.537 nan 8.230 nan 0.000 0.434 81 L N -0.299 120.984 121.223 0.100 0.000 2.083 81 L HA -0.009 4.317 4.340 -0.024 0.000 0.209 81 L C 2.292 179.202 176.870 0.067 0.000 1.083 81 L CA 2.016 56.900 54.840 0.073 0.000 0.752 81 L CB -1.355 40.821 42.059 0.194 0.000 0.899 81 L HN 0.289 nan 8.230 nan 0.000 0.433 82 G N -1.327 107.527 108.800 0.091 0.000 2.408 82 G HA2 -0.183 3.762 3.960 -0.024 0.000 0.217 82 G HA3 -0.183 3.762 3.960 -0.024 0.000 0.217 82 G C 1.393 176.316 174.900 0.039 0.000 1.150 82 G CA 0.474 45.618 45.100 0.074 0.000 0.776 82 G HN 0.402 nan 8.290 nan 0.000 0.542 83 E N 0.623 120.842 120.200 0.031 0.000 2.077 83 E HA -0.038 4.298 4.350 -0.024 0.000 0.193 83 E C 2.666 179.264 176.600 -0.003 0.000 0.989 83 E CA 0.435 56.844 56.400 0.014 0.000 0.800 83 E CB -0.406 29.302 29.700 0.013 0.000 0.746 83 E HN 0.432 nan 8.360 nan 0.000 0.452 84 L N 0.234 121.449 121.223 -0.014 0.000 2.093 84 L HA -0.133 4.193 4.340 -0.024 0.000 0.208 84 L C 2.495 179.337 176.870 -0.047 0.000 1.085 84 L CA 0.781 55.599 54.840 -0.036 0.000 0.755 84 L CB -0.335 41.690 42.059 -0.057 0.000 0.904 84 L HN 0.089 nan 8.230 nan 0.000 0.435 85 L N -0.536 120.659 121.223 -0.047 0.000 2.313 85 L HA 0.059 4.384 4.340 -0.024 0.000 0.214 85 L C 1.479 178.327 176.870 -0.036 0.000 1.119 85 L CA 0.618 55.416 54.840 -0.070 0.000 0.809 85 L CB -0.555 41.455 42.059 -0.081 0.000 0.933 85 L HN 0.478 nan 8.230 nan 0.000 0.449 86 G N 1.004 109.796 108.800 -0.013 0.000 2.198 86 G HA2 -0.291 3.655 3.960 -0.024 0.000 0.260 86 G HA3 -0.291 3.655 3.960 -0.024 0.000 0.260 86 G C 0.153 175.058 174.900 0.008 0.000 1.025 86 G CA 0.239 45.337 45.100 -0.002 0.000 0.769 86 G HN 0.411 nan 8.290 nan 0.000 0.507 87 R N -1.591 118.921 120.500 0.021 0.000 2.739 87 R HA 0.479 4.805 4.340 -0.024 0.000 0.271 87 R C 0.795 177.128 176.300 0.055 0.000 1.010 87 R CA -0.382 55.739 56.100 0.036 0.000 0.897 87 R CB 0.896 31.222 30.300 0.042 0.000 1.236 87 R HN 0.168 nan 8.270 nan 0.000 0.466 88 Q N 0.613 120.444 119.800 0.052 0.000 2.354 88 Q HA 0.076 4.401 4.340 -0.024 0.000 0.203 88 Q C -0.319 175.702 176.000 0.036 0.000 0.933 88 Q CA 0.855 56.698 55.803 0.066 0.000 0.901 88 Q CB 0.515 29.299 28.738 0.078 0.000 1.007 88 Q HN 0.588 nan 8.270 nan 0.000 0.495 89 S N -1.103 114.586 115.700 -0.019 0.000 2.587 89 S HA 0.624 5.080 4.470 -0.024 0.000 0.269 89 S C -0.963 173.623 174.600 -0.023 0.000 1.154 89 S CA -0.908 57.175 58.200 -0.195 0.000 0.824 89 S CB 1.237 64.064 63.200 -0.622 0.000 1.118 89 S HN 0.361 nan 8.310 nan 0.000 0.462 90 F N -1.231 118.577 119.950 -0.237 0.000 2.686 90 F HA 0.872 5.388 4.527 -0.019 0.000 0.311 90 F C -0.846 174.870 175.800 -0.141 0.000 1.128 90 F CA -0.712 57.198 58.000 -0.150 0.000 0.946 90 F CB 1.322 40.258 39.000 -0.105 0.000 1.336 90 F HN 0.778 nan 8.300 nan 0.000 0.457 91 S N 0.933 116.650 115.700 0.028 0.000 2.454 91 S HA 0.515 4.971 4.470 -0.024 0.000 0.306 91 S C 0.314 174.980 174.600 0.110 0.000 1.100 91 S CA -0.516 57.672 58.200 -0.020 0.000 1.087 91 S CB 1.588 64.844 63.200 0.094 0.000 1.019 91 S HN 0.708 nan 8.310 nan 0.000 0.480 92 V N 6.158 126.100 119.914 0.046 0.000 2.759 92 V HA -0.091 4.015 4.120 -0.024 0.000 0.256 92 V C 2.231 178.360 176.094 0.058 0.000 1.080 92 V CA 1.610 63.977 62.300 0.111 0.000 1.101 92 V CB -0.608 31.260 31.823 0.075 0.000 0.698 92 V HN 0.822 nan 8.190 nan 0.000 0.477 93 K N -0.080 120.344 120.400 0.039 0.000 2.288 93 K HA -0.049 4.256 4.320 -0.024 0.000 0.201 93 K C 0.061 176.647 176.600 -0.023 0.000 1.048 93 K CA 0.827 57.097 56.287 -0.028 0.000 0.956 93 K CB 0.067 32.496 32.500 -0.118 0.000 0.746 93 K HN 0.439 nan 8.250 nan 0.000 0.461 94 D N 0.689 121.086 120.400 -0.005 0.000 2.502 94 D HA 0.078 4.704 4.640 -0.024 0.000 0.301 94 D C -1.980 174.279 176.300 -0.068 0.000 1.202 94 D CA -1.322 52.662 54.000 -0.028 0.000 0.878 94 D CB 1.280 42.078 40.800 -0.004 0.000 1.062 94 D HN 0.029 nan 8.370 nan 0.000 0.499 95 P HA -0.050 nan 4.420 nan 0.000 0.239 95 P C 1.299 178.233 177.300 -0.611 0.000 1.184 95 P CA 0.316 63.131 63.100 -0.475 0.000 0.760 95 P CB 0.620 31.825 31.700 -0.825 0.000 0.884 96 S N 1.626 117.145 115.700 -0.303 0.000 2.372 96 S HA -0.089 4.367 4.470 -0.024 0.000 0.227 96 S C -0.333 174.185 174.600 -0.138 0.000 1.044 96 S CA 1.973 60.078 58.200 -0.159 0.000 1.050 96 S CB -1.747 61.425 63.200 -0.047 0.000 0.901 96 S HN 0.401 nan 8.310 nan 0.000 0.447 97 P HA -0.049 nan 4.420 nan 0.000 0.218 97 P C 1.606 178.762 177.300 -0.239 0.000 1.149 97 P CA 0.788 63.800 63.100 -0.147 0.000 0.817 97 P CB -0.062 31.571 31.700 -0.112 0.000 0.785 98 L N -0.880 120.108 121.223 -0.391 0.000 2.056 98 L HA -0.094 4.232 4.340 -0.024 0.000 0.207 98 L C 2.702 179.521 176.870 -0.085 0.000 1.078 98 L CA 1.628 56.211 54.840 -0.427 0.000 0.749 98 L CB -1.434 40.278 42.059 -0.578 0.000 0.901 98 L HN -0.121 nan 8.230 nan 0.000 0.433 99 Y N -0.834 119.390 120.300 -0.127 0.000 2.293 99 Y HA -0.196 4.366 4.550 0.019 0.000 0.291 99 Y C 2.260 178.116 175.900 -0.074 0.000 1.137 99 Y CA 0.273 58.325 58.100 -0.080 0.000 1.202 99 Y CB -0.207 38.224 38.460 -0.048 0.000 0.990 99 Y HN 0.270 nan 8.280 nan 0.000 0.537 100 D N 0.185 120.628 120.400 0.072 0.000 2.144 100 D HA -0.192 4.434 4.640 -0.024 0.000 0.200 100 D C 2.146 178.440 176.300 -0.011 0.000 0.978 100 D CA 0.974 54.986 54.000 0.019 0.000 0.833 100 D CB -0.247 40.548 40.800 -0.008 0.000 0.961 100 D HN 0.272 nan 8.370 nan 0.000 0.470 101 M N 0.679 120.253 119.600 -0.043 0.000 2.086 101 M HA -0.115 4.350 4.480 -0.024 0.000 0.261 101 M C 2.056 178.332 176.300 -0.040 0.000 1.067 101 M CA 1.125 56.389 55.300 -0.061 0.000 1.116 101 M CB -0.527 32.004 32.600 -0.115 0.000 1.348 101 M HN -0.010 nan 8.290 nan 0.000 0.407 102 L N -0.354 120.858 121.223 -0.019 0.000 2.083 102 L HA -0.204 4.122 4.340 -0.024 0.000 0.209 102 L C 2.810 179.672 176.870 -0.015 0.000 1.083 102 L CA 1.102 55.934 54.840 -0.014 0.000 0.752 102 L CB -0.912 41.151 42.059 0.007 0.000 0.899 102 L HN 0.353 nan 8.230 nan 0.000 0.433 103 R N 1.339 121.835 120.500 -0.006 0.000 2.096 103 R HA -0.162 4.164 4.340 -0.024 0.000 0.235 103 R C 1.917 178.210 176.300 -0.012 0.000 1.127 103 R CA 1.554 57.648 56.100 -0.010 0.000 0.968 103 R CB -0.061 30.238 30.300 -0.002 0.000 0.861 103 R HN 0.371 nan 8.270 nan 0.000 0.440 104 K N -0.355 120.037 120.400 -0.014 0.000 2.365 104 K HA 0.064 4.370 4.320 -0.024 0.000 0.197 104 K C 1.003 177.592 176.600 -0.020 0.000 1.042 104 K CA 0.541 56.818 56.287 -0.016 0.000 0.987 104 K CB 0.215 32.704 32.500 -0.019 0.000 0.779 104 K HN 0.201 nan 8.250 nan 0.000 0.484 105 N N 0.308 118.994 118.700 -0.024 0.000 2.177 105 N HA 0.135 4.861 4.740 -0.024 0.000 0.218 105 N C -0.683 174.814 175.510 -0.021 0.000 1.182 105 N CA 0.140 53.173 53.050 -0.028 0.000 0.882 105 N CB 1.029 39.489 38.487 -0.044 0.000 1.052 105 N HN 0.033 nan 8.380 nan 0.000 0.519 106 L N 1.485 122.700 121.223 -0.013 0.000 2.325 106 L HA 0.460 4.786 4.340 -0.024 0.000 0.281 106 L C -0.348 176.523 176.870 0.002 0.000 1.004 106 L CA -0.731 54.109 54.840 -0.001 0.000 0.823 106 L CB 2.499 44.557 42.059 -0.000 0.000 1.236 106 L HN -0.317 nan 8.230 nan 0.000 0.415 107 V N 2.280 122.199 119.914 0.009 0.000 2.498 107 V HA 0.428 4.534 4.120 -0.024 0.000 0.279 107 V C 0.636 176.735 176.094 0.008 0.000 1.048 107 V CA -0.209 62.094 62.300 0.005 0.000 0.967 107 V CB 1.485 33.311 31.823 0.006 0.000 0.988 107 V HN 0.923 nan 8.190 nan 0.000 0.473 108 T N 3.041 117.597 114.554 0.003 0.000 2.807 108 T HA 0.755 5.091 4.350 -0.024 0.000 0.277 108 T C -0.227 174.473 174.700 -0.000 0.000 1.006 108 T CA -0.802 61.299 62.100 0.002 0.000 1.006 108 T CB 1.274 70.141 68.868 -0.002 0.000 1.274 108 T HN 0.263 nan 8.240 nan 0.000 0.569 109 L N 0.000 121.222 121.223 -0.001 0.000 2.949 109 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 109 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 109 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502