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 1is8_1_S DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 P HA 0.019 nan 4.420 nan 0.000 0.224 2 P C -0.269 177.029 177.300 -0.003 0.000 1.157 2 P CA 1.171 64.215 63.100 -0.093 0.000 0.799 2 P CB 0.337 31.962 31.700 -0.123 0.000 0.809 3 Y N -0.287 120.178 120.300 0.276 0.000 2.387 3 Y HA 0.496 5.046 4.550 -0.000 0.000 0.330 3 Y C 0.361 176.379 175.900 0.198 0.000 1.133 3 Y CA -0.957 57.306 58.100 0.273 0.000 1.152 3 Y CB 1.298 39.874 38.460 0.192 0.000 1.215 3 Y HN -0.230 nan 8.280 nan 0.000 0.466 4 L N 3.350 124.776 121.223 0.338 0.000 2.409 4 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 4 L C -1.634 175.316 176.870 0.133 0.000 0.992 4 L CA -0.653 54.257 54.840 0.116 0.000 0.817 4 L CB 2.096 44.046 42.059 -0.181 0.000 1.350 4 L HN 0.512 nan 8.230 nan 0.000 0.411 5 L N 5.441 126.719 121.223 0.092 0.000 2.406 5 L HA 0.667 5.007 4.340 -0.000 0.000 0.272 5 L C -0.653 176.283 176.870 0.111 0.000 0.980 5 L CA -0.522 54.387 54.840 0.115 0.000 0.831 5 L CB 1.748 43.864 42.059 0.095 0.000 1.253 5 L HN 0.570 nan 8.230 nan 0.000 0.406 6 I N 0.649 121.319 120.570 0.168 0.000 3.002 6 I HA 0.960 5.130 4.170 -0.000 0.000 0.310 6 I C -0.315 175.990 176.117 0.313 0.000 1.087 6 I CA -0.378 61.029 61.300 0.179 0.000 1.017 6 I CB 2.451 40.508 38.000 0.095 0.000 1.226 6 I HN 0.632 nan 8.210 nan 0.000 0.443 7 S N 1.810 117.681 115.700 0.286 0.000 2.615 7 S HA 0.750 5.220 4.470 -0.000 0.000 0.269 7 S C -0.779 173.994 174.600 0.289 0.000 1.161 7 S CA -0.594 57.806 58.200 0.333 0.000 0.817 7 S CB 1.859 65.164 63.200 0.175 0.000 1.131 7 S HN 1.018 nan 8.310 nan 0.000 0.467 8 T N -0.008 114.716 114.554 0.283 0.000 2.843 8 T HA 0.601 4.951 4.350 -0.000 0.000 0.302 8 T C -1.950 172.827 174.700 0.129 0.000 1.232 8 T CA -0.432 61.789 62.100 0.202 0.000 1.009 8 T CB 1.956 70.969 68.868 0.241 0.000 1.254 8 T HN 0.747 nan 8.240 nan 0.000 0.504 9 Q N 1.655 121.508 119.800 0.088 0.000 2.399 9 Q HA 0.652 4.992 4.340 -0.000 0.000 0.276 9 Q C 0.785 176.812 176.000 0.045 0.000 1.098 9 Q CA -0.855 54.980 55.803 0.053 0.000 0.827 9 Q CB 2.405 31.165 28.738 0.036 0.000 1.386 9 Q HN 0.788 nan 8.270 nan 0.000 0.443 10 I N -1.713 118.875 120.570 0.029 0.000 4.352 10 I HA -0.426 3.744 4.170 -0.000 0.000 0.074 10 I C 0.240 176.376 176.117 0.031 0.000 0.580 10 I CA 1.568 62.882 61.300 0.023 0.000 1.060 10 I CB -0.695 37.316 38.000 0.019 0.000 0.947 10 I HN 0.545 nan 8.210 nan 0.000 0.174 11 R N 0.710 121.238 120.500 0.045 0.000 2.621 11 R HA 0.496 4.836 4.340 -0.000 0.000 0.284 11 R C 0.388 176.737 176.300 0.082 0.000 0.998 11 R CA -0.355 55.777 56.100 0.053 0.000 0.895 11 R CB 1.689 32.014 30.300 0.041 0.000 1.195 11 R HN 0.440 nan 8.270 nan 0.000 0.450 12 M N 0.515 120.175 119.600 0.099 0.000 2.506 12 M HA 0.086 4.566 4.480 -0.000 0.000 0.260 12 M C 0.757 177.121 176.300 0.107 0.000 1.104 12 M CA 1.142 56.532 55.300 0.150 0.000 1.112 12 M CB 0.157 32.875 32.600 0.197 0.000 1.401 12 M HN 0.268 nan 8.290 nan 0.000 0.473 13 E N 1.387 121.630 120.200 0.071 0.000 2.502 13 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 13 E C 0.279 176.901 176.600 0.036 0.000 1.062 13 E CA 0.124 56.552 56.400 0.047 0.000 0.867 13 E CB 0.139 29.861 29.700 0.038 0.000 0.888 13 E HN 0.404 nan 8.360 nan 0.000 0.510 14 V N -0.279 119.662 119.914 0.044 0.000 3.049 14 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 14 V C 0.112 176.234 176.094 0.046 0.000 1.148 14 V CA -0.311 62.011 62.300 0.037 0.000 0.990 14 V CB 1.974 33.817 31.823 0.033 0.000 1.039 14 V HN 0.189 nan 8.190 nan 0.000 0.430 15 G N 3.683 112.510 108.800 0.044 0.000 2.508 15 G HA2 0.579 4.539 3.960 -0.000 0.000 0.278 15 G HA3 0.579 4.539 3.960 -0.000 0.000 0.278 15 G C -2.436 172.497 174.900 0.055 0.000 1.389 15 G CA -0.906 44.228 45.100 0.058 0.000 1.050 15 G HN 0.705 nan 8.290 nan 0.000 0.522 16 P HA 0.266 nan 4.420 nan 0.000 0.274 16 P C -0.771 176.595 177.300 0.111 0.000 1.256 16 P CA 0.034 63.196 63.100 0.103 0.000 0.795 16 P CB 1.029 32.784 31.700 0.091 0.000 1.038 17 T N 2.160 116.797 114.554 0.138 0.000 2.840 17 T HA 0.352 4.702 4.350 -0.000 0.000 0.287 17 T C 0.178 174.976 174.700 0.163 0.000 0.991 17 T CA -0.497 61.678 62.100 0.125 0.000 0.964 17 T CB 0.490 69.393 68.868 0.060 0.000 0.954 17 T HN 0.224 nan 8.240 nan 0.000 0.438 18 M N 3.877 123.579 119.600 0.171 0.000 2.184 18 M HA 0.179 4.659 4.480 -0.000 0.000 0.351 18 M C 1.229 177.622 176.300 0.155 0.000 1.395 18 M CA -0.236 55.179 55.300 0.192 0.000 1.117 18 M CB 0.475 33.181 32.600 0.177 0.000 1.708 18 M HN 0.575 nan 8.290 nan 0.000 0.468 19 V N 0.504 120.511 119.914 0.154 0.000 3.477 19 V HA 0.687 4.807 4.120 -0.000 0.000 0.297 19 V C 0.497 176.641 176.094 0.084 0.000 1.433 19 V CA 0.390 62.738 62.300 0.080 0.000 1.052 19 V CB 0.244 32.076 31.823 0.015 0.000 0.895 19 V HN 0.885 nan 8.190 nan 0.000 0.438 20 G N 0.429 109.345 108.800 0.193 0.000 2.523 20 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 20 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 20 G C -2.016 173.099 174.900 0.358 0.000 1.450 20 G CA -0.003 45.232 45.100 0.225 0.000 0.790 20 G HN 0.335 nan 8.290 nan 0.000 0.496 21 D N -1.122 119.467 120.400 0.316 0.000 2.592 21 D HA 0.271 4.911 4.640 -0.000 0.000 0.259 21 D C 0.786 177.270 176.300 0.307 0.000 1.144 21 D CA -0.548 53.619 54.000 0.278 0.000 1.080 21 D CB 2.241 43.142 40.800 0.168 0.000 1.225 21 D HN 0.492 nan 8.370 nan 0.000 0.619 22 E N -0.880 119.401 120.200 0.134 0.000 2.171 22 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 22 E C 0.535 177.085 176.600 -0.084 0.000 0.997 22 E CA 1.183 57.566 56.400 -0.028 0.000 0.810 22 E CB 0.013 29.596 29.700 -0.195 0.000 0.738 22 E HN 0.375 nan 8.360 nan 0.000 0.467 23 H N -0.127 119.056 119.070 0.189 0.000 2.524 23 H HA 0.297 4.853 4.556 -0.000 0.000 0.299 23 H C -0.203 175.191 175.328 0.110 0.000 1.074 23 H CA -0.148 55.977 56.048 0.130 0.000 1.115 23 H CB 0.324 30.143 29.762 0.096 0.000 1.522 23 H HN -0.062 nan 8.280 nan 0.000 0.543 24 S N 0.881 116.698 115.700 0.195 0.000 2.617 24 S HA -0.010 4.460 4.470 -0.000 0.000 0.269 24 S C 0.449 175.031 174.600 -0.031 0.000 1.292 24 S CA -0.667 57.567 58.200 0.056 0.000 1.010 24 S CB 1.496 64.668 63.200 -0.046 0.000 0.944 24 S HN 0.371 nan 8.310 nan 0.000 0.536 25 D N 1.643 122.012 120.400 -0.052 0.000 2.412 25 D HA 0.076 4.716 4.640 -0.000 0.000 0.257 25 D C -1.706 174.509 176.300 -0.142 0.000 1.217 25 D CA -1.520 52.448 54.000 -0.053 0.000 0.897 25 D CB 0.989 41.781 40.800 -0.015 0.000 1.132 25 D HN 0.074 nan 8.370 nan 0.000 0.493 26 P HA -0.132 nan 4.420 nan 0.000 0.216 26 P C 0.915 178.151 177.300 -0.107 0.000 1.150 26 P CA 1.138 64.167 63.100 -0.118 0.000 0.837 26 P CB 0.330 32.012 31.700 -0.030 0.000 0.786 27 E N -0.788 119.372 120.200 -0.066 0.000 2.047 27 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 27 E C 1.927 178.490 176.600 -0.063 0.000 0.987 27 E CA 0.824 57.195 56.400 -0.049 0.000 0.799 27 E CB -0.821 28.864 29.700 -0.024 0.000 0.752 27 E HN 0.111 nan 8.360 nan 0.000 0.449 28 L N 0.959 122.142 121.223 -0.067 0.000 2.042 28 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 28 L C 2.167 178.959 176.870 -0.131 0.000 1.076 28 L CA 1.673 56.471 54.840 -0.070 0.000 0.749 28 L CB -0.312 41.717 42.059 -0.051 0.000 0.893 28 L HN 0.125 nan 8.230 nan 0.000 0.432 29 M N -1.003 118.464 119.600 -0.222 0.000 2.159 29 M HA -0.237 4.243 4.480 -0.000 0.000 0.263 29 M C 2.289 178.494 176.300 -0.160 0.000 1.063 29 M CA 1.669 56.792 55.300 -0.294 0.000 1.110 29 M CB -1.346 30.850 32.600 -0.672 0.000 1.374 29 M HN 0.509 nan 8.290 nan 0.000 0.411 30 Q N 0.322 120.051 119.800 -0.118 0.000 2.046 30 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 30 Q C 1.998 177.965 176.000 -0.054 0.000 0.975 30 Q CA 1.409 57.174 55.803 -0.064 0.000 0.836 30 Q CB 0.033 28.744 28.738 -0.045 0.000 0.896 30 Q HN 0.576 nan 8.270 nan 0.000 0.428 31 Q N -0.076 119.691 119.800 -0.054 0.000 2.181 31 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 31 Q C 1.948 177.921 176.000 -0.045 0.000 0.980 31 Q CA 1.074 56.853 55.803 -0.039 0.000 0.862 31 Q CB 0.034 28.755 28.738 -0.028 0.000 0.905 31 Q HN 0.424 nan 8.270 nan 0.000 0.429 32 L N -1.161 120.024 121.223 -0.063 0.000 2.509 32 L HA 0.116 4.456 4.340 -0.000 0.000 0.222 32 L C 1.085 177.921 176.870 -0.057 0.000 1.123 32 L CA 0.398 55.200 54.840 -0.064 0.000 0.856 32 L CB -0.033 41.976 42.059 -0.083 0.000 0.985 32 L HN 0.405 nan 8.230 nan 0.000 0.456 33 G N 0.726 109.492 108.800 -0.057 0.000 2.160 33 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 33 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 33 G C 0.318 175.173 174.900 -0.075 0.000 1.022 33 G CA 0.105 45.172 45.100 -0.053 0.000 0.741 33 G HN 0.485 nan 8.290 nan 0.000 0.508 34 A N -0.334 122.442 122.820 -0.073 0.000 2.351 34 A HA 0.797 5.117 4.320 -0.000 0.000 0.257 34 A C 0.765 178.296 177.584 -0.089 0.000 1.087 34 A CA 0.777 52.761 52.037 -0.089 0.000 0.798 34 A CB 0.710 19.710 19.000 -0.001 0.000 1.033 34 A HN 1.075 nan 8.150 nan 0.000 0.488 35 S N 0.319 115.824 115.700 -0.325 0.000 2.578 35 S HA 0.531 5.001 4.470 -0.000 0.000 0.301 35 S C -0.145 174.322 174.600 -0.221 0.000 1.091 35 S CA -0.709 57.301 58.200 -0.318 0.000 1.032 35 S CB 1.476 64.340 63.200 -0.560 0.000 1.064 35 S HN 0.714 nan 8.310 nan 0.000 0.508 36 K N 1.288 121.613 120.400 -0.125 0.000 2.156 36 K HA 0.681 5.001 4.320 -0.000 0.000 0.250 36 K C -0.519 176.082 176.600 0.003 0.000 0.955 36 K CA -0.770 55.369 56.287 -0.247 0.000 0.855 36 K CB 0.906 33.148 32.500 -0.431 0.000 1.101 36 K HN 0.843 nan 8.250 nan 0.000 0.434 37 R N 1.114 121.645 120.500 0.051 0.000 2.828 37 R HA 0.270 4.610 4.340 -0.000 0.000 0.280 37 R C -1.927 174.312 176.300 -0.103 0.000 1.020 37 R CA -1.110 55.030 56.100 0.066 0.000 0.855 37 R CB 0.861 31.218 30.300 0.097 0.000 1.278 37 R HN 0.587 nan 8.270 nan 0.000 0.495 38 R N 2.284 122.609 120.500 -0.292 0.000 2.468 38 R HA 0.339 4.679 4.340 -0.000 0.000 0.302 38 R C -1.067 174.993 176.300 -0.399 0.000 1.041 38 R CA -0.638 55.117 56.100 -0.574 0.000 0.899 38 R CB 1.945 31.640 30.300 -1.009 0.000 1.167 38 R HN 0.461 nan 8.270 nan 0.000 0.483 39 V N 5.450 125.133 119.914 -0.384 0.000 2.673 39 V HA -0.027 4.093 4.120 -0.000 0.000 0.303 39 V C 1.210 177.146 176.094 -0.265 0.000 1.046 39 V CA -0.026 62.108 62.300 -0.276 0.000 1.126 39 V CB 0.754 32.430 31.823 -0.245 0.000 0.934 39 V HN 0.744 nan 8.190 nan 0.000 0.487 40 L N 4.754 125.867 121.223 -0.183 0.000 2.578 40 L HA 0.245 4.585 4.340 -0.000 0.000 0.279 40 L C 1.382 178.169 176.870 -0.139 0.000 1.227 40 L CA 1.479 56.230 54.840 -0.148 0.000 0.900 40 L CB 0.068 42.066 42.059 -0.102 0.000 1.144 40 L HN 1.069 nan 8.230 nan 0.000 0.496 41 G N 3.049 111.772 108.800 -0.129 0.000 2.258 41 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.233 41 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.233 41 G C 0.319 175.153 174.900 -0.110 0.000 1.006 41 G CA 0.183 45.224 45.100 -0.097 0.000 0.620 41 G HN 0.680 nan 8.290 nan 0.000 0.511 42 N N 0.772 119.348 118.700 -0.206 0.000 2.524 42 N HA 0.413 5.153 4.740 -0.000 0.000 0.283 42 N C 0.578 175.918 175.510 -0.283 0.000 1.142 42 N CA 0.142 53.026 53.050 -0.277 0.000 0.984 42 N CB 0.328 38.419 38.487 -0.660 0.000 1.155 42 N HN 0.606 nan 8.380 nan 0.000 0.467 43 N N 1.412 120.073 118.700 -0.066 0.000 2.378 43 N HA 0.133 4.873 4.740 -0.000 0.000 0.243 43 N C -1.186 174.395 175.510 0.119 0.000 1.137 43 N CA -0.401 52.658 53.050 0.015 0.000 0.862 43 N CB -0.082 38.468 38.487 0.106 0.000 1.116 43 N HN 0.349 nan 8.380 nan 0.000 0.499 44 F N -3.234 116.641 119.950 -0.125 0.000 2.693 44 F HA 0.503 5.030 4.527 -0.000 0.000 0.309 44 F C -1.581 174.110 175.800 -0.183 0.000 1.129 44 F CA -1.735 56.217 58.000 -0.080 0.000 0.948 44 F CB 0.656 39.645 39.000 -0.018 0.000 1.315 44 F HN -0.277 nan 8.300 nan 0.000 0.447 45 Y N 1.016 121.326 120.300 0.017 0.000 2.354 45 Y HA 0.563 5.113 4.550 0.000 0.000 0.322 45 Y C 0.071 175.993 175.900 0.037 0.000 1.253 45 Y CA -0.387 57.655 58.100 -0.097 0.000 1.272 45 Y CB 1.437 39.806 38.460 -0.153 0.000 1.255 45 Y HN 0.722 nan 8.280 nan 0.000 0.500 46 E N 0.388 120.643 120.200 0.093 0.000 2.366 46 E HA 0.385 4.735 4.350 -0.000 0.000 0.278 46 E C -2.238 174.378 176.600 0.028 0.000 0.923 46 E CA -0.978 55.511 56.400 0.150 0.000 0.761 46 E CB 1.607 31.445 29.700 0.231 0.000 1.231 46 E HN 0.554 nan 8.360 nan 0.000 0.443 47 Y N 1.548 121.957 120.300 0.182 0.000 2.331 47 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 47 Y C -0.541 175.449 175.900 0.151 0.000 0.992 47 Y CA -0.540 57.625 58.100 0.109 0.000 1.121 47 Y CB 1.272 39.755 38.460 0.039 0.000 1.184 47 Y HN 0.546 nan 8.280 nan 0.000 0.469 48 Y N 0.209 120.613 120.300 0.173 0.000 2.634 48 Y HA 0.918 5.468 4.550 0.000 0.000 0.340 48 Y C -1.847 174.105 175.900 0.087 0.000 1.058 48 Y CA -1.611 56.554 58.100 0.110 0.000 1.081 48 Y CB 1.103 39.606 38.460 0.071 0.000 1.295 48 Y HN 0.309 nan 8.280 nan 0.000 0.487 49 V N 1.374 121.388 119.914 0.167 0.000 2.971 49 V HA 0.267 4.387 4.120 -0.000 0.000 0.309 49 V C -0.486 175.713 176.094 0.175 0.000 1.130 49 V CA -0.964 61.370 62.300 0.057 0.000 0.964 49 V CB 2.364 34.196 31.823 0.015 0.000 1.029 49 V HN 0.944 nan 8.190 nan 0.000 0.427 50 N N 1.247 120.021 118.700 0.124 0.000 2.398 50 N HA 0.067 4.807 4.740 -0.000 0.000 0.188 50 N C 0.133 175.683 175.510 0.066 0.000 1.122 50 N CA 0.158 53.281 53.050 0.123 0.000 0.866 50 N CB 0.254 38.806 38.487 0.109 0.000 0.970 50 N HN 0.659 nan 8.380 nan 0.000 0.462 51 D N 1.604 122.028 120.400 0.039 0.000 2.357 51 D HA 0.182 4.822 4.640 -0.000 0.000 0.242 51 D C -2.241 174.063 176.300 0.007 0.000 1.153 51 D CA -1.029 52.977 54.000 0.011 0.000 0.918 51 D CB 0.729 41.521 40.800 -0.013 0.000 1.181 51 D HN 0.009 nan 8.370 nan 0.000 0.435 52 P HA 0.106 nan 4.420 nan 0.000 0.277 52 P C -1.772 175.486 177.300 -0.070 0.000 1.240 52 P CA -1.101 61.990 63.100 -0.014 0.000 0.798 52 P CB 0.360 32.054 31.700 -0.011 0.000 0.979 53 P HA -0.196 nan 4.420 nan 0.000 0.217 53 P C 1.490 178.569 177.300 -0.368 0.000 1.148 53 P CA 1.583 64.500 63.100 -0.305 0.000 0.828 53 P CB 0.178 31.591 31.700 -0.478 0.000 0.783 54 R N -0.462 119.895 120.500 -0.238 0.000 2.083 54 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 54 R C 2.366 178.574 176.300 -0.153 0.000 1.137 54 R CA 1.417 57.404 56.100 -0.188 0.000 0.951 54 R CB -0.556 29.691 30.300 -0.089 0.000 0.851 54 R HN 0.098 nan 8.270 nan 0.000 0.434 55 I N 0.506 121.008 120.570 -0.112 0.000 2.163 55 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 55 I C 2.399 178.454 176.117 -0.103 0.000 1.085 55 I CA 1.223 62.472 61.300 -0.084 0.000 1.347 55 I CB -1.029 36.937 38.000 -0.057 0.000 1.044 55 I HN 0.043 nan 8.210 nan 0.000 0.408 56 V N 0.920 120.754 119.914 -0.133 0.000 2.490 56 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 56 V C 2.584 178.577 176.094 -0.169 0.000 1.061 56 V CA 1.270 63.485 62.300 -0.141 0.000 1.064 56 V CB -0.544 31.188 31.823 -0.151 0.000 0.670 56 V HN 0.334 nan 8.190 nan 0.000 0.461 57 L N -0.365 120.720 121.223 -0.229 0.000 2.056 57 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 57 L C 2.400 179.203 176.870 -0.110 0.000 1.078 57 L CA 1.483 56.195 54.840 -0.214 0.000 0.749 57 L CB -0.689 41.188 42.059 -0.302 0.000 0.901 57 L HN 0.327 nan 8.230 nan 0.000 0.433 58 D N 0.307 120.651 120.400 -0.094 0.000 2.097 58 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 58 D C 2.193 178.473 176.300 -0.033 0.000 0.989 58 D CA 1.166 55.136 54.000 -0.051 0.000 0.827 58 D CB -0.039 40.733 40.800 -0.046 0.000 0.966 58 D HN 0.237 nan 8.370 nan 0.000 0.456 59 K N 0.008 120.381 120.400 -0.045 0.000 2.103 59 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 59 K C 1.977 178.575 176.600 -0.004 0.000 1.048 59 K CA 0.486 56.756 56.287 -0.028 0.000 0.930 59 K CB -0.085 32.389 32.500 -0.044 0.000 0.716 59 K HN 0.037 nan 8.250 nan 0.000 0.444 60 L N 1.460 122.671 121.223 -0.020 0.000 2.141 60 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 60 L C 2.311 179.279 176.870 0.163 0.000 1.094 60 L CA 1.628 56.489 54.840 0.034 0.000 0.763 60 L CB -0.620 41.383 42.059 -0.094 0.000 0.908 60 L HN 0.223 nan 8.230 nan 0.000 0.437 61 E N -1.316 118.931 120.200 0.079 0.000 2.110 61 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 61 E C 2.327 178.959 176.600 0.054 0.000 0.988 61 E CA 1.624 58.068 56.400 0.073 0.000 0.804 61 E CB -0.128 29.590 29.700 0.030 0.000 0.745 61 E HN 0.517 nan 8.360 nan 0.000 0.458 62 C N 0.620 119.944 119.300 0.041 0.000 2.411 62 C HA -0.016 4.444 4.460 -0.000 0.000 0.279 62 C C 2.234 177.242 174.990 0.029 0.000 1.288 62 C CA 0.669 59.700 59.018 0.022 0.000 1.764 62 C CB -1.022 26.726 27.740 0.013 0.000 1.974 62 C HN 0.335 nan 8.230 nan 0.000 0.498 63 R N 0.399 120.951 120.500 0.086 0.000 2.335 63 R HA 0.264 4.604 4.340 -0.000 0.000 0.223 63 R C 1.479 177.756 176.300 -0.038 0.000 0.940 63 R CA 0.680 56.835 56.100 0.092 0.000 1.086 63 R CB -0.557 29.886 30.300 0.237 0.000 1.073 63 R HN 0.561 nan 8.270 nan 0.000 0.504 64 G N -0.950 107.812 108.800 -0.064 0.000 2.141 64 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 64 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 64 G C -0.104 174.588 174.900 -0.347 0.000 0.984 64 G CA -0.446 44.516 45.100 -0.229 0.000 0.660 64 G HN 0.223 nan 8.290 nan 0.000 0.525 65 F N 0.192 120.101 119.950 -0.068 0.000 2.399 65 F HA 0.796 5.323 4.527 -0.000 0.000 0.328 65 F C 0.875 176.659 175.800 -0.027 0.000 1.084 65 F CA -0.719 57.244 58.000 -0.061 0.000 1.053 65 F CB 1.343 40.318 39.000 -0.040 0.000 1.209 65 F HN 0.102 nan 8.300 nan 0.000 0.502 66 R N 0.935 121.552 120.500 0.195 0.000 2.686 66 R HA 0.625 4.964 4.340 -0.000 0.000 0.283 66 R C -1.829 174.582 176.300 0.185 0.000 0.978 66 R CA -0.778 55.409 56.100 0.145 0.000 0.897 66 R CB 1.932 32.291 30.300 0.097 0.000 1.192 66 R HN 0.528 nan 8.270 nan 0.000 0.457 67 V N 6.334 126.346 119.914 0.163 0.000 2.479 67 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 67 V C 1.215 177.422 176.094 0.188 0.000 1.031 67 V CA 0.370 62.792 62.300 0.204 0.000 1.038 67 V CB 1.114 33.073 31.823 0.227 0.000 0.981 67 V HN 0.792 nan 8.190 nan 0.000 0.478 68 L N 3.357 124.703 121.223 0.205 0.000 2.316 68 L HA 0.262 4.602 4.340 -0.000 0.000 0.207 68 L C 0.971 177.918 176.870 0.129 0.000 1.070 68 L CA 0.740 55.680 54.840 0.166 0.000 0.820 68 L CB 0.459 42.636 42.059 0.197 0.000 0.992 68 L HN 0.675 nan 8.230 nan 0.000 0.466 69 S N -0.466 115.315 115.700 0.136 0.000 2.537 69 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 69 S C -1.284 173.337 174.600 0.036 0.000 1.142 69 S CA -0.571 57.672 58.200 0.072 0.000 0.870 69 S CB 1.873 65.097 63.200 0.039 0.000 1.112 69 S HN 0.091 nan 8.310 nan 0.000 0.466 70 M N 3.542 123.104 119.600 -0.064 0.000 2.327 70 M HA 0.624 5.104 4.480 -0.000 0.000 0.298 70 M C -1.313 174.828 176.300 -0.266 0.000 1.065 70 M CA -0.072 55.051 55.300 -0.294 0.000 0.916 70 M CB 1.987 34.369 32.600 -0.364 0.000 1.630 70 M HN 0.710 nan 8.290 nan 0.000 0.442 71 T N 2.388 116.744 114.554 -0.330 0.000 2.853 71 T HA 0.770 5.120 4.350 -0.000 0.000 0.311 71 T C -0.893 173.662 174.700 -0.241 0.000 1.307 71 T CA -0.365 61.601 62.100 -0.223 0.000 1.019 71 T CB 1.819 70.605 68.868 -0.136 0.000 1.264 71 T HN 0.898 nan 8.240 nan 0.000 0.497 72 G N 0.471 109.170 108.800 -0.167 0.000 2.400 72 G HA2 0.668 4.628 3.960 -0.000 0.000 0.333 72 G HA3 0.668 4.628 3.960 -0.000 0.000 0.333 72 G C -1.266 173.577 174.900 -0.095 0.000 1.143 72 G CA -0.533 44.484 45.100 -0.139 0.000 0.914 72 G HN 0.949 nan 8.290 nan 0.000 0.480 73 V N 2.170 122.038 119.914 -0.077 0.000 2.624 73 V HA 0.653 4.773 4.120 -0.000 0.000 0.294 73 V C 0.671 176.741 176.094 -0.040 0.000 1.077 73 V CA 1.211 63.479 62.300 -0.054 0.000 0.905 73 V CB 0.856 32.648 31.823 -0.053 0.000 1.025 73 V HN 2.405 nan 8.190 nan 0.000 0.440 74 G N 6.204 114.985 108.800 -0.032 0.000 2.561 74 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.289 74 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.289 74 G C 0.278 175.165 174.900 -0.022 0.000 1.169 74 G CA 0.655 45.742 45.100 -0.022 0.000 0.980 74 G HN 0.963 nan 8.290 nan 0.000 0.550 75 Q N 1.379 121.171 119.800 -0.014 0.000 2.189 75 Q HA 0.289 4.629 4.340 -0.000 0.000 0.221 75 Q C 0.198 176.194 176.000 -0.008 0.000 0.848 75 Q CA 0.512 56.309 55.803 -0.010 0.000 1.007 75 Q CB 0.600 29.337 28.738 -0.002 0.000 1.116 75 Q HN 0.516 nan 8.270 nan 0.000 0.481 76 T N 1.201 115.743 114.554 -0.019 0.000 2.797 76 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 76 T C -0.708 173.954 174.700 -0.064 0.000 0.991 76 T CA -0.479 61.611 62.100 -0.017 0.000 0.979 76 T CB 1.337 70.202 68.868 -0.006 0.000 0.943 76 T HN 0.019 nan 8.240 nan 0.000 0.444 77 L N 5.367 126.543 121.223 -0.078 0.000 2.280 77 L HA 0.661 5.001 4.340 -0.000 0.000 0.287 77 L C -0.891 175.778 176.870 -0.335 0.000 1.023 77 L CA -0.411 54.274 54.840 -0.258 0.000 0.819 77 L CB 0.869 42.771 42.059 -0.260 0.000 1.212 77 L HN 0.437 nan 8.230 nan 0.000 0.420 78 V N 4.584 124.245 119.914 -0.421 0.000 2.628 78 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 78 V C -0.781 175.080 176.094 -0.388 0.000 1.045 78 V CA -0.701 61.456 62.300 -0.238 0.000 0.905 78 V CB 2.008 33.775 31.823 -0.095 0.000 0.997 78 V HN 0.671 nan 8.190 nan 0.000 0.436 79 W N 2.191 123.506 121.300 0.026 0.000 2.656 79 W HA 0.475 5.135 4.660 -0.000 0.000 0.327 79 W C -0.607 175.940 176.519 0.047 0.000 1.041 79 W CA -0.717 56.648 57.345 0.035 0.000 1.229 79 W CB 1.939 31.417 29.460 0.030 0.000 1.397 79 W HN 0.596 nan 8.180 nan 0.000 0.479 80 C N 6.149 125.602 119.300 0.255 0.000 2.264 80 C HA 0.727 5.187 4.460 -0.000 0.000 0.324 80 C C -0.315 174.847 174.990 0.286 0.000 1.267 80 C CA -0.223 58.932 59.018 0.228 0.000 1.618 80 C CB -1.180 26.655 27.740 0.158 0.000 2.278 80 C HN 0.501 nan 8.230 nan 0.000 0.499 81 L N 5.222 126.621 121.223 0.293 0.000 2.330 81 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 81 L C -0.165 176.952 176.870 0.411 0.000 1.013 81 L CA -0.274 54.751 54.840 0.307 0.000 0.816 81 L CB 1.328 43.507 42.059 0.199 0.000 1.287 81 L HN 0.717 nan 8.230 nan 0.000 0.435 82 H N 0.634 119.833 119.070 0.215 0.000 2.679 82 H HA 0.462 5.018 4.556 -0.000 0.000 0.360 82 H C -0.361 174.949 175.328 -0.031 0.000 1.105 82 H CA -0.648 55.389 56.048 -0.018 0.000 1.196 82 H CB 1.891 31.545 29.762 -0.181 0.000 1.636 82 H HN 0.607 nan 8.280 nan 0.000 0.531 83 K N 2.413 122.344 120.400 -0.782 0.000 3.623 83 K HA 0.345 4.665 4.320 -0.000 0.000 0.187 83 K C -0.528 175.533 176.600 -0.899 0.000 1.136 83 K CA 0.036 55.775 56.287 -0.914 0.000 1.555 83 K CB 0.461 32.249 32.500 -1.187 0.000 2.144 83 K HN 0.567 nan 8.250 nan 0.000 0.483 84 E N 0.000 119.768 120.200 -0.720 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.138 56.400 -0.437 0.000 0.976 84 E CB 0.000 29.527 29.700 -0.289 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440