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 3jzo_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 0.000 175.997 176.000 -0.005 0.000 1.003 23 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 23 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 24 I N 2.512 123.080 120.570 -0.004 0.000 2.530 24 I HA -0.226 3.934 4.170 -0.016 0.000 0.257 24 I C 1.520 177.637 176.117 0.000 0.000 1.179 24 I CA 1.918 63.217 61.300 -0.003 0.000 1.440 24 I CB 0.042 38.039 38.000 -0.004 0.000 1.087 24 I HN 0.681 nan 8.210 nan 0.000 0.440 25 N N -0.150 118.552 118.700 0.003 0.000 2.322 25 N HA -0.016 4.715 4.740 -0.016 0.000 0.194 25 N C 0.117 175.638 175.510 0.019 0.000 1.126 25 N CA 0.088 53.143 53.050 0.008 0.000 0.845 25 N CB 0.012 38.504 38.487 0.008 0.000 0.976 25 N HN 0.434 nan 8.380 nan 0.000 0.475 26 Q N 0.496 120.306 119.800 0.017 0.000 2.297 26 Q HA 0.572 4.903 4.340 -0.016 0.000 0.269 26 Q C -0.278 175.743 176.000 0.034 0.000 1.051 26 Q CA -0.984 54.837 55.803 0.030 0.000 0.869 26 Q CB 2.927 31.668 28.738 0.006 0.000 1.346 26 Q HN 0.131 nan 8.270 nan 0.000 0.457 27 V N -2.053 117.898 119.914 0.063 0.000 3.159 27 V HA 0.678 4.788 4.120 -0.016 0.000 0.308 27 V C -1.061 175.085 176.094 0.086 0.000 1.190 27 V CA -1.195 61.141 62.300 0.061 0.000 1.037 27 V CB 2.369 34.229 31.823 0.062 0.000 1.060 27 V HN 0.807 nan 8.190 nan 0.000 0.437 28 R N 2.285 122.823 120.500 0.063 0.000 2.358 28 R HA 0.559 4.890 4.340 -0.016 0.000 0.309 28 R C -2.895 173.443 176.300 0.064 0.000 1.026 28 R CA -1.857 54.286 56.100 0.071 0.000 0.909 28 R CB 1.898 32.217 30.300 0.031 0.000 1.153 28 R HN 0.623 nan 8.270 nan 0.000 0.515 29 P HA -0.006 nan 4.420 nan 0.000 0.268 29 P C -0.776 176.521 177.300 -0.004 0.000 1.204 29 P CA 0.063 63.175 63.100 0.020 0.000 0.768 29 P CB 0.617 32.307 31.700 -0.016 0.000 0.842 30 K N 2.386 122.772 120.400 -0.022 0.000 2.319 30 K HA 0.074 4.385 4.320 -0.016 0.000 0.265 30 K C 1.560 178.134 176.600 -0.043 0.000 1.000 30 K CA -0.278 55.994 56.287 -0.025 0.000 0.943 30 K CB 0.175 32.660 32.500 -0.026 0.000 0.950 30 K HN 0.389 nan 8.250 nan 0.000 0.485 31 L N 2.590 123.794 121.223 -0.032 0.000 2.030 31 L HA -0.266 4.065 4.340 -0.016 0.000 0.222 31 L C -0.546 176.288 176.870 -0.060 0.000 1.082 31 L CA 1.737 56.555 54.840 -0.038 0.000 0.785 31 L CB -1.448 40.601 42.059 -0.016 0.000 0.895 31 L HN 0.668 nan 8.230 nan 0.000 0.439 32 P HA -0.186 nan 4.420 nan 0.000 0.217 32 P C 1.835 179.068 177.300 -0.112 0.000 1.150 32 P CA 1.283 64.344 63.100 -0.066 0.000 0.832 32 P CB 0.003 31.674 31.700 -0.048 0.000 0.787 33 L N -0.597 120.555 121.223 -0.119 0.000 2.093 33 L HA -0.043 4.288 4.340 -0.016 0.000 0.208 33 L C 2.397 179.133 176.870 -0.225 0.000 1.085 33 L CA 1.339 56.079 54.840 -0.167 0.000 0.755 33 L CB -1.654 40.325 42.059 -0.132 0.000 0.904 33 L HN -0.171 nan 8.230 nan 0.000 0.435 34 L N -0.230 120.866 121.223 -0.212 0.000 2.083 34 L HA -0.187 4.144 4.340 -0.016 0.000 0.209 34 L C 2.536 179.156 176.870 -0.417 0.000 1.083 34 L CA 1.935 56.569 54.840 -0.344 0.000 0.752 34 L CB -0.727 41.168 42.059 -0.274 0.000 0.899 34 L HN 0.297 nan 8.230 nan 0.000 0.433 35 K N 0.123 120.389 120.400 -0.223 0.000 2.063 35 K HA -0.174 4.137 4.320 -0.016 0.000 0.208 35 K C 1.933 178.456 176.600 -0.128 0.000 1.048 35 K CA 2.087 58.309 56.287 -0.108 0.000 0.928 35 K CB -0.488 31.983 32.500 -0.049 0.000 0.713 35 K HN 0.458 nan 8.250 nan 0.000 0.442 36 I N 0.445 120.867 120.570 -0.247 0.000 2.226 36 I HA -0.293 3.868 4.170 -0.016 0.000 0.245 36 I C 2.065 177.990 176.117 -0.319 0.000 1.100 36 I CA 1.188 62.223 61.300 -0.441 0.000 1.374 36 I CB -0.259 37.325 38.000 -0.694 0.000 1.057 36 I HN 0.158 nan 8.210 nan 0.000 0.413 37 L N -0.413 120.621 121.223 -0.315 0.000 2.017 37 L HA -0.239 4.091 4.340 -0.016 0.000 0.208 37 L C 2.554 179.303 176.870 -0.203 0.000 1.073 37 L CA 1.668 56.325 54.840 -0.304 0.000 0.745 37 L CB -1.159 40.584 42.059 -0.526 0.000 0.894 37 L HN 0.329 nan 8.230 nan 0.000 0.432 38 H N -0.259 118.701 119.070 -0.182 0.000 2.353 38 H HA -0.139 4.408 4.556 -0.014 0.000 0.300 38 H C 2.364 177.664 175.328 -0.045 0.000 1.090 38 H CA 0.726 56.705 56.048 -0.114 0.000 1.327 38 H CB 0.083 29.816 29.762 -0.048 0.000 1.383 38 H HN 0.401 nan 8.280 nan 0.000 0.508 39 A N 1.000 123.899 122.820 0.131 0.000 1.978 39 A HA -0.113 4.198 4.320 -0.016 0.000 0.220 39 A C 2.309 179.999 177.584 0.176 0.000 1.170 39 A CA 1.455 53.590 52.037 0.164 0.000 0.636 39 A CB -0.540 18.615 19.000 0.259 0.000 0.810 39 A HN 0.465 nan 8.150 nan 0.000 0.448 40 A N -2.211 120.715 122.820 0.177 0.000 2.307 40 A HA 0.452 4.763 4.320 -0.016 0.000 0.218 40 A C 1.582 179.281 177.584 0.192 0.000 1.228 40 A CA 1.068 53.228 52.037 0.205 0.000 0.857 40 A CB -0.715 18.445 19.000 0.267 0.000 0.897 40 A HN 1.819 nan 8.150 nan 0.000 0.495 41 G N -2.065 106.784 108.800 0.083 0.000 2.184 41 G HA2 0.140 4.090 3.960 -0.016 0.000 0.206 41 G HA3 0.140 4.090 3.960 -0.016 0.000 0.206 41 G C 0.473 175.297 174.900 -0.127 0.000 0.995 41 G CA 0.077 45.216 45.100 0.066 0.000 0.651 41 G HN 1.486 nan 8.290 nan 0.000 0.511 42 A N -0.297 122.207 122.820 -0.527 0.000 2.366 42 A HA 0.705 5.015 4.320 -0.016 0.000 0.249 42 A C 0.384 177.954 177.584 -0.022 0.000 1.084 42 A CA 0.576 52.159 52.037 -0.756 0.000 0.794 42 A CB 0.399 18.731 19.000 -1.113 0.000 1.034 42 A HN 0.523 nan 8.150 nan 0.000 0.491 43 Q N -0.469 119.422 119.800 0.151 0.000 2.375 43 Q HA 0.575 4.906 4.340 -0.016 0.000 0.271 43 Q C 0.110 176.229 176.000 0.199 0.000 1.074 43 Q CA 0.040 55.915 55.803 0.119 0.000 0.808 43 Q CB 2.304 31.064 28.738 0.037 0.000 1.327 43 Q HN 1.824 nan 8.270 nan 0.000 0.441 44 G N 1.218 110.107 108.800 0.148 0.000 2.582 44 G HA2 -0.215 3.736 3.960 -0.016 0.000 0.222 44 G HA3 -0.215 3.736 3.960 -0.016 0.000 0.222 44 G C -0.243 174.726 174.900 0.114 0.000 1.311 44 G CA -0.158 44.949 45.100 0.011 0.000 0.915 44 G HN 0.677 nan 8.290 nan 0.000 0.528 45 E N -0.720 119.398 120.200 -0.136 0.000 2.474 45 E HA 0.279 4.620 4.350 -0.016 0.000 0.215 45 E C 0.812 177.327 176.600 -0.142 0.000 0.867 45 E CA 0.202 56.589 56.400 -0.022 0.000 1.135 45 E CB 0.644 30.344 29.700 -0.000 0.000 1.147 45 E HN 0.456 nan 8.360 nan 0.000 0.534 46 M N 0.809 120.119 119.600 -0.482 0.000 2.456 46 M HA 0.483 4.953 4.480 -0.016 0.000 0.324 46 M C -1.236 174.634 176.300 -0.716 0.000 1.124 46 M CA -0.481 54.606 55.300 -0.355 0.000 0.959 46 M CB 1.699 34.190 32.600 -0.181 0.000 1.692 46 M HN -0.143 nan 8.290 nan 0.000 0.444 47 F N -1.013 118.956 119.950 0.032 0.000 2.662 47 F HA 0.543 5.049 4.527 -0.035 0.000 0.312 47 F C 0.443 176.269 175.800 0.043 0.000 1.113 47 F CA -0.855 57.179 58.000 0.057 0.000 0.951 47 F CB 1.712 40.764 39.000 0.085 0.000 1.344 47 F HN 0.535 nan 8.300 nan 0.000 0.462 48 T N -1.836 112.874 114.554 0.259 0.000 2.816 48 T HA 0.353 4.693 4.350 -0.016 0.000 0.282 48 T C 0.842 175.629 174.700 0.145 0.000 0.993 48 T CA -0.660 61.527 62.100 0.145 0.000 0.994 48 T CB 1.291 70.219 68.868 0.101 0.000 1.025 48 T HN 0.346 nan 8.240 nan 0.000 0.529 49 V N 1.411 121.372 119.914 0.078 0.000 2.358 49 V HA -0.116 3.994 4.120 -0.016 0.000 0.246 49 V C 2.845 178.970 176.094 0.052 0.000 1.047 49 V CA 1.677 64.006 62.300 0.049 0.000 1.035 49 V CB -0.802 31.022 31.823 0.003 0.000 0.658 49 V HN 0.883 nan 8.190 nan 0.000 0.452 50 K N -0.207 120.222 120.400 0.050 0.000 2.063 50 K HA -0.218 4.092 4.320 -0.016 0.000 0.208 50 K C 2.156 178.797 176.600 0.068 0.000 1.048 50 K CA 1.774 58.087 56.287 0.044 0.000 0.928 50 K CB -0.162 32.353 32.500 0.025 0.000 0.713 50 K HN 0.588 nan 8.250 nan 0.000 0.442 51 E N 0.268 120.537 120.200 0.114 0.000 2.051 51 E HA -0.161 4.179 4.350 -0.016 0.000 0.192 51 E C 2.059 178.758 176.600 0.165 0.000 0.991 51 E CA 1.167 57.672 56.400 0.174 0.000 0.799 51 E CB -0.044 29.888 29.700 0.387 0.000 0.748 51 E HN 0.019 nan 8.360 nan 0.000 0.449 52 V N 1.484 121.461 119.914 0.106 0.000 2.282 52 V HA -0.321 3.790 4.120 -0.016 0.000 0.249 52 V C 2.355 178.465 176.094 0.026 0.000 1.057 52 V CA 1.613 63.915 62.300 0.002 0.000 1.032 52 V CB -0.402 31.415 31.823 -0.010 0.000 0.645 52 V HN 0.352 nan 8.190 nan 0.000 0.447 53 M N -0.553 119.073 119.600 0.043 0.000 2.159 53 M HA -0.178 4.293 4.480 -0.016 0.000 0.263 53 M C 2.209 178.529 176.300 0.032 0.000 1.063 53 M CA 2.188 57.517 55.300 0.047 0.000 1.110 53 M CB -1.548 31.087 32.600 0.059 0.000 1.374 53 M HN 0.621 nan 8.290 nan 0.000 0.411 54 H N -0.103 118.917 119.070 -0.083 0.000 2.293 54 H HA -0.184 4.360 4.556 -0.020 0.000 0.300 54 H C 1.685 176.904 175.328 -0.181 0.000 1.082 54 H CA 2.203 58.142 56.048 -0.182 0.000 1.308 54 H CB -0.343 29.210 29.762 -0.349 0.000 1.375 54 H HN 0.288 nan 8.280 nan 0.000 0.495 55 Y N -0.632 119.568 120.300 -0.167 0.000 2.314 55 Y HA -0.063 4.474 4.550 -0.022 0.000 0.293 55 Y C 2.391 178.215 175.900 -0.127 0.000 1.129 55 Y CA 0.907 58.879 58.100 -0.213 0.000 1.201 55 Y CB -0.417 37.956 38.460 -0.145 0.000 0.999 55 Y HN 0.293 nan 8.280 nan 0.000 0.541 56 L N -0.228 121.016 121.223 0.036 0.000 2.109 56 L HA 0.039 4.370 4.340 -0.016 0.000 0.207 56 L C 2.292 179.228 176.870 0.111 0.000 1.086 56 L CA 2.028 56.895 54.840 0.046 0.000 0.760 56 L CB -1.121 40.944 42.059 0.010 0.000 0.910 56 L HN 0.152 nan 8.230 nan 0.000 0.437 57 G N -1.449 107.374 108.800 0.038 0.000 2.408 57 G HA2 -0.209 3.742 3.960 -0.016 0.000 0.217 57 G HA3 -0.209 3.742 3.960 -0.016 0.000 0.217 57 G C 1.403 176.318 174.900 0.025 0.000 1.150 57 G CA 0.320 45.444 45.100 0.040 0.000 0.776 57 G HN 0.387 nan 8.290 nan 0.000 0.542 58 Q N -0.451 119.311 119.800 -0.064 0.000 2.124 58 Q HA -0.109 4.222 4.340 -0.016 0.000 0.202 58 Q C 2.117 178.174 176.000 0.096 0.000 0.977 58 Q CA 1.009 56.789 55.803 -0.037 0.000 0.850 58 Q CB -0.490 28.165 28.738 -0.139 0.000 0.901 58 Q HN 0.677 nan 8.270 nan 0.000 0.429 59 Y N 0.997 121.304 120.300 0.012 0.000 2.114 59 Y HA -0.204 4.338 4.550 -0.013 0.000 0.284 59 Y C 2.108 178.044 175.900 0.060 0.000 1.143 59 Y CA 1.482 59.605 58.100 0.039 0.000 1.135 59 Y CB -0.322 38.160 38.460 0.036 0.000 0.980 59 Y HN 0.001 nan 8.280 nan 0.000 0.499 60 I N -0.349 120.355 120.570 0.223 0.000 2.286 60 I HA -0.376 3.785 4.170 -0.016 0.000 0.248 60 I C 2.422 178.630 176.117 0.151 0.000 1.115 60 I CA 1.615 63.008 61.300 0.155 0.000 1.392 60 I CB -0.344 37.791 38.000 0.226 0.000 1.065 60 I HN 0.352 nan 8.210 nan 0.000 0.418 61 M N 0.066 119.758 119.600 0.154 0.000 2.064 61 M HA -0.160 4.311 4.480 -0.016 0.000 0.260 61 M C 2.528 178.915 176.300 0.145 0.000 1.073 61 M CA 1.959 57.388 55.300 0.216 0.000 1.124 61 M CB -0.537 32.119 32.600 0.094 0.000 1.326 61 M HN 0.296 nan 8.290 nan 0.000 0.410 62 V N -1.221 118.720 119.914 0.045 0.000 2.515 62 V HA -0.156 3.954 4.120 -0.016 0.000 0.250 62 V C 1.789 177.844 176.094 -0.065 0.000 1.058 62 V CA 1.551 63.852 62.300 0.002 0.000 1.064 62 V CB -0.834 30.990 31.823 0.002 0.000 0.675 62 V HN 0.375 nan 8.190 nan 0.000 0.461 63 K N -0.258 120.052 120.400 -0.149 0.000 2.459 63 K HA 0.096 4.407 4.320 -0.016 0.000 0.193 63 K C 0.515 177.010 176.600 -0.175 0.000 1.030 63 K CA 0.386 56.546 56.287 -0.212 0.000 1.026 63 K CB -0.137 32.122 32.500 -0.402 0.000 0.809 63 K HN 0.672 nan 8.250 nan 0.000 0.504 64 Q N 0.379 120.091 119.800 -0.148 0.000 2.439 64 Q HA -0.175 4.156 4.340 -0.016 0.000 0.325 64 Q C 0.452 176.216 176.000 -0.392 0.000 1.372 64 Q CA 0.022 55.624 55.803 -0.335 0.000 0.909 64 Q CB -1.669 26.881 28.738 -0.314 0.000 1.167 64 Q HN 0.348 nan 8.270 nan 0.000 0.418 65 L N -0.543 120.548 121.223 -0.221 0.000 2.418 65 L HA 0.028 4.359 4.340 -0.016 0.000 0.218 65 L C 1.043 177.852 176.870 -0.101 0.000 1.125 65 L CA 0.128 54.895 54.840 -0.122 0.000 0.835 65 L CB -0.340 41.709 42.059 -0.017 0.000 0.953 65 L HN 0.410 nan 8.230 nan 0.000 0.454 66 Y N -1.001 119.276 120.300 -0.038 0.000 2.379 66 Y HA 0.239 4.780 4.550 -0.015 0.000 0.337 66 Y C 0.396 176.293 175.900 -0.004 0.000 1.238 66 Y CA -1.772 56.293 58.100 -0.059 0.000 1.405 66 Y CB -0.095 38.319 38.460 -0.078 0.000 1.310 66 Y HN -0.115 nan 8.280 nan 0.000 0.569 67 D N 2.154 122.650 120.400 0.161 0.000 2.371 67 D HA -0.050 4.581 4.640 -0.016 0.000 0.256 67 D C 0.831 177.211 176.300 0.132 0.000 1.193 67 D CA 0.064 54.130 54.000 0.109 0.000 0.881 67 D CB 1.402 42.292 40.800 0.151 0.000 1.143 67 D HN 0.832 nan 8.370 nan 0.000 0.473 68 Q N 3.292 123.109 119.800 0.029 0.000 2.135 68 Q HA -0.211 4.120 4.340 -0.016 0.000 0.204 68 Q C 1.528 177.582 176.000 0.089 0.000 0.981 68 Q CA 1.821 57.672 55.803 0.080 0.000 0.856 68 Q CB 0.104 28.838 28.738 -0.007 0.000 0.902 68 Q HN 0.646 nan 8.270 nan 0.000 0.425 69 Q N -0.622 119.206 119.800 0.046 0.000 2.250 69 Q HA 0.072 4.403 4.340 -0.016 0.000 0.200 69 Q C -0.120 175.913 176.000 0.055 0.000 0.941 69 Q CA 0.674 56.502 55.803 0.041 0.000 0.872 69 Q CB 0.566 29.315 28.738 0.019 0.000 0.965 69 Q HN 0.337 nan 8.270 nan 0.000 0.480 70 E N 1.041 121.266 120.200 0.041 0.000 2.593 70 E HA 0.120 4.461 4.350 -0.016 0.000 0.232 70 E C -0.308 176.255 176.600 -0.061 0.000 1.026 70 E CA -0.105 56.309 56.400 0.024 0.000 0.772 70 E CB 1.015 30.697 29.700 -0.031 0.000 1.310 70 E HN 0.214 nan 8.360 nan 0.000 0.413 71 Q N 0.845 120.675 119.800 0.049 0.000 2.541 71 Q HA -0.129 4.202 4.340 -0.016 0.000 0.215 71 Q C 1.453 177.430 176.000 -0.037 0.000 0.977 71 Q CA 0.741 56.559 55.803 0.025 0.000 0.934 71 Q CB -0.068 28.642 28.738 -0.047 0.000 0.988 71 Q HN 0.613 nan 8.270 nan 0.000 0.521 72 H N -1.434 117.611 119.070 -0.042 0.000 2.548 72 H HA 0.143 4.688 4.556 -0.017 0.000 0.268 72 H C 0.381 175.624 175.328 -0.142 0.000 0.975 72 H CA 0.027 56.028 56.048 -0.079 0.000 1.195 72 H CB 0.079 29.808 29.762 -0.056 0.000 1.397 72 H HN 0.069 nan 8.280 nan 0.000 0.572 73 M N 2.060 121.316 119.600 -0.574 0.000 2.233 73 M HA 0.304 4.775 4.480 -0.016 0.000 0.355 73 M C -0.632 175.417 176.300 -0.418 0.000 1.191 73 M CA -0.790 54.194 55.300 -0.527 0.000 1.101 73 M CB 2.359 34.687 32.600 -0.453 0.000 1.592 73 M HN -0.138 nan 8.290 nan 0.000 0.461 74 V N 4.498 123.992 119.914 -0.699 0.000 2.487 74 V HA 0.383 4.494 4.120 -0.016 0.000 0.298 74 V C -1.222 174.510 176.094 -0.604 0.000 1.028 74 V CA -0.673 61.279 62.300 -0.580 0.000 0.860 74 V CB 1.595 32.881 31.823 -0.895 0.000 0.991 74 V HN 0.648 nan 8.190 nan 0.000 0.427 75 Y N 3.425 123.639 120.300 -0.144 0.000 2.331 75 Y HA 0.441 4.983 4.550 -0.013 0.000 0.338 75 Y C 0.831 176.718 175.900 -0.021 0.000 0.976 75 Y CA -0.705 57.352 58.100 -0.073 0.000 1.137 75 Y CB 1.521 39.933 38.460 -0.080 0.000 1.172 75 Y HN 0.800 nan 8.280 nan 0.000 0.478 76 C N -0.146 119.222 119.300 0.113 0.000 3.101 76 C HA 0.586 5.036 4.460 -0.016 0.000 0.253 76 C C 1.000 176.055 174.990 0.108 0.000 1.754 76 C CA -0.934 58.157 59.018 0.122 0.000 1.756 76 C CB -0.902 26.938 27.740 0.165 0.000 3.227 76 C HN 1.010 nan 8.230 nan 0.000 0.483 77 G N 0.453 109.318 108.800 0.108 0.000 2.365 77 G HA2 0.447 4.397 3.960 -0.016 0.000 0.249 77 G HA3 0.447 4.397 3.960 -0.016 0.000 0.249 77 G C 1.197 176.134 174.900 0.062 0.000 1.288 77 G CA 0.774 45.924 45.100 0.082 0.000 0.887 77 G HN 1.869 nan 8.290 nan 0.000 0.524 78 G N 1.442 110.274 108.800 0.053 0.000 2.179 78 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.260 78 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.260 78 G C 0.300 175.232 174.900 0.053 0.000 0.977 78 G CA 0.489 45.615 45.100 0.044 0.000 0.641 78 G HN 0.883 nan 8.290 nan 0.000 0.533 79 D N -0.251 120.192 120.400 0.073 0.000 2.229 79 D HA 0.424 5.055 4.640 -0.016 0.000 0.249 79 D C 1.574 177.935 176.300 0.103 0.000 1.027 79 D CA -0.580 53.481 54.000 0.100 0.000 0.923 79 D CB 1.482 42.362 40.800 0.133 0.000 1.174 79 D HN 0.040 nan 8.370 nan 0.000 0.443 80 L N 4.176 125.467 121.223 0.113 0.000 2.127 80 L HA -0.157 4.174 4.340 -0.016 0.000 0.211 80 L C 2.052 178.953 176.870 0.051 0.000 1.089 80 L CA 1.435 56.316 54.840 0.067 0.000 0.757 80 L CB -0.705 41.385 42.059 0.050 0.000 0.899 80 L HN 0.540 nan 8.230 nan 0.000 0.434 81 L N -0.307 120.979 121.223 0.104 0.000 2.083 81 L HA -0.014 4.317 4.340 -0.016 0.000 0.209 81 L C 2.308 179.221 176.870 0.072 0.000 1.083 81 L CA 2.050 56.939 54.840 0.082 0.000 0.752 81 L CB -1.389 40.798 42.059 0.214 0.000 0.899 81 L HN 0.289 nan 8.230 nan 0.000 0.433 82 G N -1.319 107.538 108.800 0.095 0.000 2.408 82 G HA2 -0.189 3.762 3.960 -0.016 0.000 0.217 82 G HA3 -0.189 3.762 3.960 -0.016 0.000 0.217 82 G C 1.395 176.320 174.900 0.041 0.000 1.150 82 G CA 0.498 45.643 45.100 0.076 0.000 0.776 82 G HN 0.404 nan 8.290 nan 0.000 0.542 83 E N 0.585 120.804 120.200 0.033 0.000 2.072 83 E HA -0.024 4.317 4.350 -0.016 0.000 0.191 83 E C 2.664 179.264 176.600 -0.001 0.000 0.985 83 E CA 0.382 56.791 56.400 0.016 0.000 0.801 83 E CB -0.397 29.312 29.700 0.015 0.000 0.750 83 E HN 0.429 nan 8.360 nan 0.000 0.452 84 L N 0.244 121.460 121.223 -0.011 0.000 2.083 84 L HA -0.136 4.195 4.340 -0.016 0.000 0.209 84 L C 2.495 179.340 176.870 -0.041 0.000 1.083 84 L CA 0.790 55.610 54.840 -0.033 0.000 0.752 84 L CB -0.320 41.707 42.059 -0.054 0.000 0.899 84 L HN 0.096 nan 8.230 nan 0.000 0.433 85 L N -0.634 120.565 121.223 -0.040 0.000 2.313 85 L HA 0.042 4.373 4.340 -0.016 0.000 0.214 85 L C 1.518 178.370 176.870 -0.030 0.000 1.119 85 L CA 0.678 55.481 54.840 -0.061 0.000 0.809 85 L CB -0.544 41.474 42.059 -0.070 0.000 0.933 85 L HN 0.489 nan 8.230 nan 0.000 0.449 86 G N 0.889 109.684 108.800 -0.008 0.000 2.198 86 G HA2 -0.279 3.672 3.960 -0.016 0.000 0.260 86 G HA3 -0.279 3.672 3.960 -0.016 0.000 0.260 86 G C 0.180 175.087 174.900 0.011 0.000 1.025 86 G CA 0.152 45.252 45.100 0.001 0.000 0.769 86 G HN 0.392 nan 8.290 nan 0.000 0.507 87 R N -1.455 119.060 120.500 0.023 0.000 2.774 87 R HA 0.468 4.798 4.340 -0.016 0.000 0.272 87 R C 0.745 177.081 176.300 0.059 0.000 1.000 87 R CA -0.504 55.619 56.100 0.039 0.000 0.906 87 R CB 0.980 31.306 30.300 0.044 0.000 1.227 87 R HN 0.164 nan 8.270 nan 0.000 0.468 88 Q N 0.548 120.382 119.800 0.057 0.000 2.354 88 Q HA 0.047 4.378 4.340 -0.016 0.000 0.203 88 Q C -0.300 175.729 176.000 0.049 0.000 0.933 88 Q CA 0.816 56.664 55.803 0.074 0.000 0.901 88 Q CB 0.522 29.311 28.738 0.085 0.000 1.007 88 Q HN 0.619 nan 8.270 nan 0.000 0.495 89 S N -1.218 114.476 115.700 -0.010 0.000 2.611 89 S HA 0.622 5.083 4.470 -0.016 0.000 0.268 89 S C -0.972 173.614 174.600 -0.024 0.000 1.156 89 S CA -0.939 57.142 58.200 -0.198 0.000 0.817 89 S CB 1.272 64.097 63.200 -0.623 0.000 1.122 89 S HN 0.331 nan 8.310 nan 0.000 0.466 90 F N -1.345 118.454 119.950 -0.253 0.000 2.713 90 F HA 0.871 5.391 4.527 -0.012 0.000 0.311 90 F C -0.898 174.806 175.800 -0.161 0.000 1.141 90 F CA -0.702 57.200 58.000 -0.163 0.000 0.939 90 F CB 1.318 40.251 39.000 -0.112 0.000 1.325 90 F HN 0.783 nan 8.300 nan 0.000 0.453 91 S N 0.977 116.704 115.700 0.044 0.000 2.478 91 S HA 0.508 4.969 4.470 -0.016 0.000 0.312 91 S C 0.282 174.963 174.600 0.135 0.000 1.094 91 S CA -0.512 57.680 58.200 -0.013 0.000 1.081 91 S CB 1.542 64.800 63.200 0.097 0.000 1.007 91 S HN 0.719 nan 8.310 nan 0.000 0.475 92 V N 6.204 126.158 119.914 0.067 0.000 2.720 92 V HA -0.092 4.019 4.120 -0.016 0.000 0.256 92 V C 2.225 178.361 176.094 0.071 0.000 1.082 92 V CA 1.614 63.991 62.300 0.129 0.000 1.101 92 V CB -0.604 31.271 31.823 0.088 0.000 0.693 92 V HN 0.816 nan 8.190 nan 0.000 0.479 93 K N -0.084 120.356 120.400 0.067 0.000 2.288 93 K HA -0.075 4.236 4.320 -0.016 0.000 0.201 93 K C 0.685 177.281 176.600 -0.007 0.000 1.048 93 K CA 0.944 57.232 56.287 0.002 0.000 0.956 93 K CB 0.058 32.518 32.500 -0.067 0.000 0.746 93 K HN 0.364 nan 8.250 nan 0.000 0.461 94 D N 0.291 120.696 120.400 0.008 0.000 2.441 94 D HA 0.084 4.715 4.640 -0.016 0.000 0.287 94 D C -2.032 174.223 176.300 -0.074 0.000 1.198 94 D CA -2.261 51.723 54.000 -0.026 0.000 0.894 94 D CB 1.110 41.909 40.800 -0.002 0.000 1.070 94 D HN -0.103 nan 8.370 nan 0.000 0.499 95 P HA -0.097 nan 4.420 nan 0.000 0.242 95 P C 1.196 178.135 177.300 -0.602 0.000 1.197 95 P CA 0.338 63.147 63.100 -0.486 0.000 0.765 95 P CB 0.171 31.346 31.700 -0.875 0.000 0.936 96 S N 1.772 117.287 115.700 -0.308 0.000 2.372 96 S HA -0.118 4.343 4.470 -0.016 0.000 0.227 96 S C -0.204 174.317 174.600 -0.131 0.000 1.044 96 S CA 1.457 59.562 58.200 -0.158 0.000 1.050 96 S CB -2.606 60.564 63.200 -0.050 0.000 0.901 96 S HN 0.241 nan 8.310 nan 0.000 0.447 97 P HA -0.007 nan 4.420 nan 0.000 0.218 97 P C 1.785 178.954 177.300 -0.219 0.000 1.149 97 P CA 0.715 63.732 63.100 -0.138 0.000 0.817 97 P CB -0.169 31.465 31.700 -0.110 0.000 0.785 98 L N -0.807 120.196 121.223 -0.368 0.000 2.056 98 L HA -0.101 4.230 4.340 -0.016 0.000 0.207 98 L C 2.710 179.537 176.870 -0.073 0.000 1.078 98 L CA 1.636 56.232 54.840 -0.406 0.000 0.749 98 L CB -1.459 40.260 42.059 -0.568 0.000 0.901 98 L HN -0.119 nan 8.230 nan 0.000 0.433 99 Y N -0.909 119.315 120.300 -0.126 0.000 2.293 99 Y HA -0.245 4.318 4.550 0.022 0.000 0.291 99 Y C 2.381 178.238 175.900 -0.072 0.000 1.137 99 Y CA 0.558 58.610 58.100 -0.080 0.000 1.202 99 Y CB -0.189 38.242 38.460 -0.048 0.000 0.990 99 Y HN 0.356 nan 8.280 nan 0.000 0.537 100 D N 0.388 120.834 120.400 0.077 0.000 2.117 100 D HA -0.218 4.413 4.640 -0.016 0.000 0.197 100 D C 2.238 178.534 176.300 -0.006 0.000 0.987 100 D CA 1.081 55.094 54.000 0.022 0.000 0.829 100 D CB -0.120 40.676 40.800 -0.006 0.000 0.961 100 D HN 0.075 nan 8.370 nan 0.000 0.460 101 M N 0.128 119.706 119.600 -0.037 0.000 2.117 101 M HA -0.112 4.359 4.480 -0.016 0.000 0.262 101 M C 1.944 178.222 176.300 -0.037 0.000 1.065 101 M CA 1.259 56.527 55.300 -0.054 0.000 1.114 101 M CB -0.511 32.027 32.600 -0.103 0.000 1.361 101 M HN 0.186 nan 8.290 nan 0.000 0.408 102 L N -0.644 120.570 121.223 -0.016 0.000 2.083 102 L HA -0.200 4.131 4.340 -0.016 0.000 0.209 102 L C 2.736 179.597 176.870 -0.016 0.000 1.083 102 L CA 1.167 55.998 54.840 -0.014 0.000 0.752 102 L CB -0.835 41.227 42.059 0.006 0.000 0.899 102 L HN 0.364 nan 8.230 nan 0.000 0.433 103 R N 0.911 121.406 120.500 -0.008 0.000 2.120 103 R HA -0.165 4.165 4.340 -0.016 0.000 0.234 103 R C 2.075 178.367 176.300 -0.013 0.000 1.123 103 R CA 1.391 57.483 56.100 -0.012 0.000 0.975 103 R CB 0.053 30.350 30.300 -0.005 0.000 0.866 103 R HN 0.343 nan 8.270 nan 0.000 0.446 104 K N -0.577 119.814 120.400 -0.015 0.000 2.305 104 K HA 0.048 4.358 4.320 -0.016 0.000 0.199 104 K C 1.095 177.684 176.600 -0.019 0.000 1.047 104 K CA 0.632 56.910 56.287 -0.016 0.000 0.976 104 K CB 0.207 32.696 32.500 -0.018 0.000 0.765 104 K HN 0.224 nan 8.250 nan 0.000 0.474 105 N N 0.335 119.020 118.700 -0.025 0.000 2.205 105 N HA 0.112 4.843 4.740 -0.016 0.000 0.201 105 N C -0.529 174.968 175.510 -0.022 0.000 1.128 105 N CA 0.178 53.211 53.050 -0.029 0.000 0.867 105 N CB 0.918 39.379 38.487 -0.044 0.000 0.996 105 N HN 0.046 nan 8.380 nan 0.000 0.503 106 L N 1.775 122.989 121.223 -0.015 0.000 2.294 106 L HA 0.414 4.745 4.340 -0.016 0.000 0.283 106 L C -0.298 176.572 176.870 0.000 0.000 1.015 106 L CA -0.617 54.221 54.840 -0.003 0.000 0.831 106 L CB 2.162 44.219 42.059 -0.004 0.000 1.217 106 L HN -0.306 nan 8.230 nan 0.000 0.420 107 V N 2.618 122.536 119.914 0.007 0.000 2.530 107 V HA 0.319 4.430 4.120 -0.016 0.000 0.282 107 V C 0.750 176.848 176.094 0.007 0.000 1.048 107 V CA -0.136 62.167 62.300 0.004 0.000 0.997 107 V CB 1.394 33.220 31.823 0.005 0.000 0.987 107 V HN 0.899 nan 8.190 nan 0.000 0.477 108 T N 3.058 117.613 114.554 0.002 0.000 2.905 108 T HA 0.743 5.084 4.350 -0.016 0.000 0.283 108 T C -0.159 174.541 174.700 -0.001 0.000 1.031 108 T CA -0.813 61.288 62.100 0.001 0.000 1.002 108 T CB 1.273 70.139 68.868 -0.003 0.000 1.200 108 T HN 0.262 nan 8.240 nan 0.000 0.560 109 L N 0.000 121.222 121.223 -0.002 0.000 2.949 109 L HA 0.000 4.331 4.340 -0.016 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 -0.004 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502