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 2zxw_1_V DATA FIRST_RESID 3 DATA SEQUENCE ALAKPQMRGL LARRLRFHIV GAFMVSLGFA TFYKFAVAEK RKKAYADFYR DATA SEQUENCE NYDSMKDFEE MRKAGIFQSA K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.582 177.584 -0.004 0.000 0.000 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 4 L N 1.904 123.125 121.223 -0.004 0.000 2.295 4 L HA 0.700 5.040 4.340 0.000 0.000 0.285 4 L C 0.826 177.693 176.870 -0.005 0.000 1.035 4 L CA -0.558 54.279 54.840 -0.005 0.000 0.806 4 L CB 1.761 43.817 42.059 -0.005 0.000 1.214 4 L HN 0.951 nan 8.230 nan 0.000 0.426 5 A N 3.381 126.198 122.820 -0.005 0.000 2.340 5 A HA 0.243 4.563 4.320 0.000 0.000 0.268 5 A C 0.075 177.656 177.584 -0.006 0.000 1.100 5 A CA -0.478 51.555 52.037 -0.005 0.000 0.803 5 A CB 0.401 19.398 19.000 -0.006 0.000 1.043 5 A HN 0.757 nan 8.150 nan 0.000 0.488 6 K N 2.443 122.839 120.400 -0.006 0.000 2.453 6 K HA 0.172 4.492 4.320 0.000 0.000 0.280 6 K C -2.050 174.545 176.600 -0.007 0.000 1.045 6 K CA -0.756 55.528 56.287 -0.006 0.000 1.059 6 K CB 0.046 32.543 32.500 -0.005 0.000 0.901 6 K HN 0.547 nan 8.250 nan 0.000 0.475 7 P HA 0.112 nan 4.420 nan 0.000 0.283 7 P C -1.105 176.189 177.300 -0.010 0.000 1.278 7 P CA -0.728 62.366 63.100 -0.010 0.000 0.834 7 P CB 0.712 32.405 31.700 -0.011 0.000 1.150 8 Q N 0.640 120.433 119.800 -0.011 0.000 2.300 8 Q HA 0.107 4.447 4.340 0.000 0.000 0.280 8 Q C 0.308 176.302 176.000 -0.009 0.000 1.033 8 Q CA 0.869 56.666 55.803 -0.010 0.000 0.903 8 Q CB 0.759 29.489 28.738 -0.012 0.000 1.195 8 Q HN 0.481 nan 8.270 nan 0.000 0.386 9 M N 2.382 121.978 119.600 -0.007 0.000 2.249 9 M HA 0.184 4.664 4.480 0.000 0.000 0.318 9 M C -0.025 176.273 176.300 -0.004 0.000 0.930 9 M CA 0.216 55.513 55.300 -0.005 0.000 1.080 9 M CB 0.861 33.459 32.600 -0.005 0.000 1.797 9 M HN 0.246 nan 8.290 nan 0.000 0.619 10 R N 0.525 121.023 120.500 -0.003 0.000 2.604 10 R HA 0.613 4.953 4.340 0.000 0.000 0.287 10 R C 0.751 177.052 176.300 0.001 0.000 0.970 10 R CA -0.197 55.903 56.100 -0.001 0.000 0.946 10 R CB 0.832 31.131 30.300 -0.000 0.000 1.127 10 R HN 0.261 nan 8.270 nan 0.000 0.473 11 G N 1.658 110.459 108.800 0.003 0.000 2.305 11 G HA2 -0.260 3.700 3.960 0.000 0.000 0.287 11 G HA3 -0.260 3.700 3.960 0.000 0.000 0.287 11 G C 0.485 175.390 174.900 0.009 0.000 1.036 11 G CA 0.274 45.378 45.100 0.007 0.000 0.887 11 G HN 0.572 nan 8.290 nan 0.000 0.505 12 L N -1.333 119.894 121.223 0.006 0.000 2.109 12 L HA 0.043 4.383 4.340 0.000 0.000 0.207 12 L C 2.813 179.693 176.870 0.017 0.000 1.086 12 L CA 1.161 56.005 54.840 0.007 0.000 0.760 12 L CB -0.408 41.651 42.059 0.000 0.000 0.910 12 L HN 0.384 nan 8.230 nan 0.000 0.437 13 L N 0.336 121.569 121.223 0.017 0.000 2.046 13 L HA -0.155 4.185 4.340 0.000 0.000 0.208 13 L C 2.639 179.531 176.870 0.037 0.000 1.077 13 L CA 2.004 56.858 54.840 0.023 0.000 0.747 13 L CB -0.571 41.497 42.059 0.014 0.000 0.896 13 L HN 0.158 nan 8.230 nan 0.000 0.432 14 A N -0.691 122.148 122.820 0.031 0.000 1.898 14 A HA -0.210 4.110 4.320 0.000 0.000 0.216 14 A C 2.509 180.126 177.584 0.054 0.000 1.181 14 A CA 1.563 53.621 52.037 0.037 0.000 0.620 14 A CB -0.612 18.403 19.000 0.024 0.000 0.819 14 A HN 0.474 nan 8.150 nan 0.000 0.442 15 R N -0.447 120.081 120.500 0.048 0.000 2.096 15 R HA -0.135 4.205 4.340 0.000 0.000 0.235 15 R C 2.427 178.789 176.300 0.104 0.000 1.127 15 R CA 1.627 57.761 56.100 0.057 0.000 0.968 15 R CB -0.281 30.035 30.300 0.027 0.000 0.861 15 R HN 0.540 nan 8.270 nan 0.000 0.440 16 R N 0.312 120.879 120.500 0.112 0.000 2.081 16 R HA -0.155 4.185 4.340 0.000 0.000 0.235 16 R C 2.293 178.781 176.300 0.312 0.000 1.131 16 R CA 1.505 57.728 56.100 0.206 0.000 0.960 16 R CB -0.355 30.029 30.300 0.141 0.000 0.856 16 R HN 0.253 nan 8.270 nan 0.000 0.436 17 L N 1.372 122.703 121.223 0.179 0.000 1.989 17 L HA -0.188 4.152 4.340 0.000 0.000 0.211 17 L C 2.394 179.357 176.870 0.155 0.000 1.071 17 L CA 1.795 56.726 54.840 0.151 0.000 0.749 17 L CB -0.499 41.608 42.059 0.081 0.000 0.890 17 L HN 0.113 nan 8.230 nan 0.000 0.431 18 R N -1.410 119.164 120.500 0.123 0.000 2.115 18 R HA -0.270 4.070 4.340 0.000 0.000 0.239 18 R C 2.337 178.700 176.300 0.105 0.000 1.133 18 R CA 2.345 58.500 56.100 0.092 0.000 0.935 18 R CB -0.939 29.408 30.300 0.078 0.000 0.853 18 R HN 0.433 nan 8.270 nan 0.000 0.433 19 F N 0.638 120.581 119.950 -0.012 0.000 2.091 19 F HA -0.281 4.246 4.527 0.000 0.000 0.299 19 F C 2.088 177.801 175.800 -0.145 0.000 1.103 19 F CA 2.082 60.020 58.000 -0.103 0.000 1.228 19 F CB -0.147 38.753 39.000 -0.167 0.000 0.984 19 F HN 0.157 nan 8.300 nan 0.000 0.477 20 H N -1.012 118.116 119.070 0.097 0.000 2.470 20 H HA -0.033 4.523 4.556 0.000 0.000 0.289 20 H C 2.169 177.477 175.328 -0.033 0.000 1.033 20 H CA 1.067 57.115 56.048 -0.000 0.000 1.331 20 H CB 0.009 29.826 29.762 0.092 0.000 1.414 20 H HN 0.175 nan 8.280 nan 0.000 0.545 21 I N -0.047 120.577 120.570 0.091 0.000 2.202 21 I HA -0.210 3.960 4.170 0.000 0.000 0.242 21 I C 2.270 178.402 176.117 0.024 0.000 1.091 21 I CA 0.880 62.212 61.300 0.054 0.000 1.368 21 I CB -0.845 37.179 38.000 0.041 0.000 1.058 21 I HN 0.131 nan 8.210 nan 0.000 0.410 22 V N 1.211 121.098 119.914 -0.044 0.000 2.252 22 V HA -0.278 3.842 4.120 0.000 0.000 0.249 22 V C 2.638 178.710 176.094 -0.038 0.000 1.056 22 V CA 2.250 64.510 62.300 -0.066 0.000 1.022 22 V CB -1.394 30.349 31.823 -0.134 0.000 0.641 22 V HN 0.536 nan 8.190 nan 0.000 0.445 23 G N -0.776 107.910 108.800 -0.191 0.000 2.476 23 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 23 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 23 G C 1.770 176.650 174.900 -0.034 0.000 1.164 23 G CA 1.184 46.174 45.100 -0.184 0.000 0.768 23 G HN 0.657 nan 8.290 nan 0.000 0.560 24 A N 0.261 123.090 122.820 0.014 0.000 1.933 24 A HA 0.063 4.383 4.320 0.000 0.000 0.218 24 A C 2.157 179.779 177.584 0.063 0.000 1.175 24 A CA 1.603 53.660 52.037 0.033 0.000 0.628 24 A CB -0.559 18.468 19.000 0.045 0.000 0.814 24 A HN 0.416 nan 8.150 nan 0.000 0.444 25 F N 0.514 120.439 119.950 -0.043 0.000 2.043 25 F HA -0.283 4.244 4.527 0.000 0.000 0.297 25 F C 2.364 178.150 175.800 -0.023 0.000 1.121 25 F CA 2.384 60.366 58.000 -0.029 0.000 1.199 25 F CB -0.256 38.725 39.000 -0.033 0.000 0.968 25 F HN 0.119 nan 8.300 nan 0.000 0.478 26 M N 0.110 119.776 119.600 0.110 0.000 2.088 26 M HA -0.229 4.251 4.480 0.000 0.000 0.256 26 M C 2.262 178.510 176.300 -0.086 0.000 1.071 26 M CA 1.566 56.857 55.300 -0.016 0.000 1.097 26 M CB -1.768 30.847 32.600 0.025 0.000 1.315 26 M HN 0.146 nan 8.290 nan 0.000 0.406 27 V N 0.141 120.023 119.914 -0.052 0.000 2.324 27 V HA -0.276 3.844 4.120 0.000 0.000 0.250 27 V C 2.541 178.622 176.094 -0.021 0.000 1.060 27 V CA 2.049 64.328 62.300 -0.035 0.000 1.042 27 V CB -0.919 30.882 31.823 -0.037 0.000 0.650 27 V HN 0.462 nan 8.190 nan 0.000 0.450 28 S N -0.177 115.474 115.700 -0.082 0.000 2.359 28 S HA -0.194 4.276 4.470 0.000 0.000 0.224 28 S C 1.879 176.454 174.600 -0.041 0.000 1.035 28 S CA 1.518 59.679 58.200 -0.064 0.000 1.018 28 S CB -0.435 62.671 63.200 -0.156 0.000 0.876 28 S HN 0.344 nan 8.310 nan 0.000 0.448 29 L N 1.640 122.734 121.223 -0.215 0.000 1.990 29 L HA -0.118 4.222 4.340 0.000 0.000 0.213 29 L C 2.607 179.457 176.870 -0.033 0.000 1.072 29 L CA 2.118 56.852 54.840 -0.178 0.000 0.755 29 L CB -1.546 40.349 42.059 -0.273 0.000 0.889 29 L HN 0.415 nan 8.230 nan 0.000 0.432 30 G N -2.216 106.582 108.800 -0.003 0.000 2.432 30 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 30 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 30 G C 1.650 176.627 174.900 0.129 0.000 1.135 30 G CA 0.737 45.863 45.100 0.044 0.000 0.767 30 G HN 0.399 nan 8.290 nan 0.000 0.550 31 F N 2.088 122.044 119.950 0.009 0.000 2.113 31 F HA 0.148 4.675 4.527 0.000 0.000 0.297 31 F C 2.827 178.736 175.800 0.181 0.000 1.103 31 F CA 1.316 59.369 58.000 0.088 0.000 1.248 31 F CB -0.148 38.862 39.000 0.017 0.000 0.999 31 F HN 0.227 nan 8.300 nan 0.000 0.475 32 A N -0.014 122.872 122.820 0.111 0.000 1.859 32 A HA -0.269 4.051 4.320 0.000 0.000 0.217 32 A C 2.187 179.787 177.584 0.026 0.000 1.198 32 A CA 2.728 54.785 52.037 0.032 0.000 0.629 32 A CB -1.593 17.428 19.000 0.034 0.000 0.830 32 A HN 0.446 nan 8.150 nan 0.000 0.446 33 T N -0.900 113.680 114.554 0.042 0.000 2.624 33 T HA -0.223 4.127 4.350 0.000 0.000 0.268 33 T C 1.597 176.353 174.700 0.093 0.000 1.041 33 T CA 1.947 64.076 62.100 0.048 0.000 1.159 33 T CB -0.488 68.394 68.868 0.023 0.000 0.863 33 T HN 0.520 nan 8.240 nan 0.000 0.434 34 F N 0.367 120.288 119.950 -0.048 0.000 2.075 34 F HA -0.146 4.381 4.527 0.000 0.000 0.297 34 F C 2.193 177.989 175.800 -0.008 0.000 1.113 34 F CA 1.226 59.224 58.000 -0.004 0.000 1.218 34 F CB -0.594 38.385 39.000 -0.036 0.000 0.984 34 F HN 0.158 nan 8.300 nan 0.000 0.472 35 Y N 1.404 121.539 120.300 -0.275 0.000 2.097 35 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 35 Y C 1.918 177.672 175.900 -0.243 0.000 1.152 35 Y CA 2.023 59.892 58.100 -0.386 0.000 1.136 35 Y CB -0.500 37.698 38.460 -0.436 0.000 0.975 35 Y HN -0.050 nan 8.280 nan 0.000 0.498 36 K N -0.550 119.861 120.400 0.018 0.000 2.914 36 K HA -0.051 4.269 4.320 0.000 0.000 0.246 36 K C 0.075 176.691 176.600 0.026 0.000 0.949 36 K CA 0.573 56.865 56.287 0.007 0.000 1.136 36 K CB -0.491 32.041 32.500 0.053 0.000 0.976 36 K HN 0.445 nan 8.250 nan 0.000 0.473 37 F N -2.264 117.532 119.950 -0.257 0.000 2.229 37 F HA 0.208 4.735 4.527 0.000 0.000 0.319 37 F C 1.402 177.003 175.800 -0.331 0.000 0.865 37 F CA 0.120 57.981 58.000 -0.233 0.000 1.087 37 F CB -0.065 38.832 39.000 -0.171 0.000 1.159 37 F HN -0.108 nan 8.300 nan 0.000 0.669 38 A N 0.189 122.636 122.820 -0.621 0.000 2.123 38 A HA 0.323 4.643 4.320 0.000 0.000 0.214 38 A C 1.347 178.535 177.584 -0.659 0.000 1.152 38 A CA 1.867 53.425 52.037 -0.799 0.000 0.728 38 A CB -0.488 17.886 19.000 -1.044 0.000 0.814 38 A HN 0.280 nan 8.150 nan 0.000 0.464 39 V N -2.112 117.396 119.914 -0.677 0.000 3.278 39 V HA 0.195 4.315 4.120 0.000 0.000 0.215 39 V C 2.636 178.477 176.094 -0.421 0.000 1.287 39 V CA 0.687 62.606 62.300 -0.635 0.000 1.302 39 V CB -0.900 30.264 31.823 -1.097 0.000 1.228 39 V HN 0.365 nan 8.190 nan 0.000 0.523 40 A N 0.200 122.798 122.820 -0.369 0.000 1.845 40 A HA -0.176 4.144 4.320 0.000 0.000 0.215 40 A C 2.064 179.565 177.584 -0.139 0.000 1.195 40 A CA 1.950 53.884 52.037 -0.172 0.000 0.616 40 A CB -0.548 18.413 19.000 -0.066 0.000 0.832 40 A HN 0.482 nan 8.150 nan 0.000 0.443 41 E N -0.059 120.053 120.200 -0.146 0.000 2.058 41 E HA -0.195 4.155 4.350 0.000 0.000 0.194 41 E C 1.975 178.483 176.600 -0.152 0.000 0.997 41 E CA 1.290 57.621 56.400 -0.115 0.000 0.801 41 E CB -0.416 29.238 29.700 -0.076 0.000 0.746 41 E HN 0.637 nan 8.360 nan 0.000 0.450 42 K N 0.624 120.873 120.400 -0.252 0.000 2.044 42 K HA -0.236 4.084 4.320 0.000 0.000 0.210 42 K C 2.271 178.804 176.600 -0.112 0.000 1.049 42 K CA 1.802 57.951 56.287 -0.230 0.000 0.927 42 K CB -0.066 32.249 32.500 -0.308 0.000 0.713 42 K HN -0.099 nan 8.250 nan 0.000 0.443 43 R N 0.953 121.397 120.500 -0.093 0.000 2.092 43 R HA -0.085 4.255 4.340 0.000 0.000 0.231 43 R C 2.016 178.374 176.300 0.096 0.000 1.119 43 R CA 1.673 57.781 56.100 0.013 0.000 0.970 43 R CB 0.048 30.324 30.300 -0.040 0.000 0.864 43 R HN 0.078 nan 8.270 nan 0.000 0.440 44 K N -0.058 120.354 120.400 0.020 0.000 2.097 44 K HA -0.116 4.204 4.320 0.000 0.000 0.205 44 K C 1.996 178.649 176.600 0.088 0.000 1.050 44 K CA 1.554 57.867 56.287 0.043 0.000 0.938 44 K CB -0.024 32.477 32.500 0.003 0.000 0.718 44 K HN 0.058 nan 8.250 nan 0.000 0.442 45 K N 0.590 121.016 120.400 0.043 0.000 2.025 45 K HA -0.085 4.234 4.320 0.000 0.000 0.207 45 K C 2.079 178.711 176.600 0.054 0.000 1.049 45 K CA 1.211 57.519 56.287 0.034 0.000 0.933 45 K CB -0.129 32.361 32.500 -0.017 0.000 0.714 45 K HN 0.122 nan 8.250 nan 0.000 0.438 46 A N 0.172 123.016 122.820 0.039 0.000 1.917 46 A HA -0.206 4.114 4.320 0.000 0.000 0.219 46 A C 1.974 179.550 177.584 -0.013 0.000 1.182 46 A CA 1.585 53.616 52.037 -0.010 0.000 0.633 46 A CB -0.888 18.073 19.000 -0.065 0.000 0.819 46 A HN 0.455 nan 8.150 nan 0.000 0.448 47 Y N -0.557 119.764 120.300 0.035 0.000 2.184 47 Y HA 0.044 4.594 4.550 0.000 0.000 0.290 47 Y C 2.929 178.957 175.900 0.213 0.000 1.129 47 Y CA 0.920 59.092 58.100 0.120 0.000 1.144 47 Y CB -0.511 38.009 38.460 0.100 0.000 0.995 47 Y HN 0.314 nan 8.280 nan 0.000 0.513 48 A N 0.061 123.038 122.820 0.263 0.000 1.933 48 A HA -0.187 4.133 4.320 0.000 0.000 0.218 48 A C 1.751 179.429 177.584 0.157 0.000 1.175 48 A CA 2.103 54.260 52.037 0.199 0.000 0.628 48 A CB -0.644 18.431 19.000 0.125 0.000 0.814 48 A HN 0.370 nan 8.150 nan 0.000 0.444 49 D N -1.319 119.147 120.400 0.110 0.000 2.149 49 D HA -0.074 4.566 4.640 0.000 0.000 0.201 49 D C 1.569 177.894 176.300 0.043 0.000 0.972 49 D CA 0.908 54.945 54.000 0.062 0.000 0.835 49 D CB -0.414 40.405 40.800 0.031 0.000 0.966 49 D HN 0.487 nan 8.370 nan 0.000 0.476 50 F N 0.250 120.118 119.950 -0.138 0.000 2.084 50 F HA -0.194 4.333 4.527 0.000 0.000 0.296 50 F C 1.779 177.419 175.800 -0.266 0.000 1.111 50 F CA 1.381 59.205 58.000 -0.293 0.000 1.224 50 F CB -0.301 38.369 39.000 -0.550 0.000 0.991 50 F HN -0.059 nan 8.300 nan 0.000 0.471 51 Y N -0.316 120.069 120.300 0.141 0.000 2.529 51 Y HA 0.038 4.588 4.550 0.000 0.000 0.290 51 Y C 2.391 178.346 175.900 0.093 0.000 1.177 51 Y CA 0.410 58.573 58.100 0.105 0.000 1.305 51 Y CB -0.379 38.168 38.460 0.145 0.000 1.047 51 Y HN 0.016 nan 8.280 nan 0.000 0.522 52 R N 0.786 121.381 120.500 0.158 0.000 2.070 52 R HA -0.118 4.222 4.340 0.000 0.000 0.233 52 R C 0.610 176.957 176.300 0.079 0.000 1.137 52 R CA 1.799 57.964 56.100 0.109 0.000 0.945 52 R CB 0.029 30.369 30.300 0.067 0.000 0.845 52 R HN 0.188 nan 8.270 nan 0.000 0.430 53 N N -0.391 118.330 118.700 0.036 0.000 2.282 53 N HA -0.027 4.713 4.740 0.000 0.000 0.240 53 N C -1.202 174.304 175.510 -0.006 0.000 1.182 53 N CA -0.231 52.825 53.050 0.009 0.000 0.874 53 N CB 0.460 38.935 38.487 -0.020 0.000 1.126 53 N HN 0.166 nan 8.380 nan 0.000 0.516 54 Y N 2.131 122.354 120.300 -0.129 0.000 2.620 54 Y HA 0.062 4.612 4.550 0.000 0.000 0.330 54 Y C -0.065 175.800 175.900 -0.059 0.000 1.186 54 Y CA -0.137 57.854 58.100 -0.182 0.000 1.467 54 Y CB 0.425 38.770 38.460 -0.192 0.000 1.262 54 Y HN -0.033 nan 8.280 nan 0.000 0.550 55 D N 3.582 123.603 120.400 -0.632 0.000 2.453 55 D HA 0.190 4.830 4.640 0.000 0.000 0.238 55 D C 0.516 176.327 176.300 -0.816 0.000 1.088 55 D CA -0.023 53.657 54.000 -0.534 0.000 0.854 55 D CB 1.051 41.695 40.800 -0.260 0.000 1.076 55 D HN 0.560 nan 8.370 nan 0.000 0.533 56 S N 3.701 118.970 115.700 -0.718 0.000 2.383 56 S HA -0.173 4.297 4.470 0.000 0.000 0.227 56 S C 1.849 176.387 174.600 -0.102 0.000 1.026 56 S CA 0.385 58.331 58.200 -0.423 0.000 0.981 56 S CB -0.169 63.007 63.200 -0.040 0.000 0.818 56 S HN 0.443 nan 8.310 nan 0.000 0.472 57 M N 1.992 121.546 119.600 -0.077 0.000 2.132 57 M HA 0.064 4.544 4.480 0.000 0.000 0.263 57 M C 2.287 178.637 176.300 0.084 0.000 1.065 57 M CA 1.538 56.863 55.300 0.042 0.000 1.122 57 M CB -1.139 31.466 32.600 0.008 0.000 1.365 57 M HN 0.471 nan 8.290 nan 0.000 0.411 58 K N -0.031 120.352 120.400 -0.028 0.000 2.026 58 K HA -0.226 4.094 4.320 0.000 0.000 0.208 58 K C 1.740 178.343 176.600 0.005 0.000 1.048 58 K CA 1.905 58.176 56.287 -0.026 0.000 0.929 58 K CB -0.175 32.276 32.500 -0.081 0.000 0.713 58 K HN 0.134 nan 8.250 nan 0.000 0.439 59 D N 0.238 120.630 120.400 -0.013 0.000 2.106 59 D HA -0.235 4.405 4.640 0.000 0.000 0.191 59 D C 1.796 178.202 176.300 0.177 0.000 0.997 59 D CA 1.359 55.416 54.000 0.094 0.000 0.834 59 D CB -0.362 40.548 40.800 0.184 0.000 0.956 59 D HN 0.300 nan 8.370 nan 0.000 0.448 60 F N 0.899 120.910 119.950 0.102 0.000 2.091 60 F HA -0.224 4.303 4.527 0.000 0.000 0.299 60 F C 2.336 178.244 175.800 0.180 0.000 1.103 60 F CA 1.965 60.071 58.000 0.176 0.000 1.228 60 F CB -0.118 38.937 39.000 0.091 0.000 0.984 60 F HN -0.053 nan 8.300 nan 0.000 0.477 61 E N 0.496 120.654 120.200 -0.071 0.000 2.072 61 E HA -0.191 4.159 4.350 0.000 0.000 0.191 61 E C 2.032 178.518 176.600 -0.191 0.000 0.985 61 E CA 1.643 57.926 56.400 -0.194 0.000 0.801 61 E CB -0.213 29.488 29.700 0.001 0.000 0.750 61 E HN 0.561 nan 8.360 nan 0.000 0.452 62 E N -0.356 119.786 120.200 -0.097 0.000 2.130 62 E HA -0.238 4.112 4.350 0.000 0.000 0.196 62 E C 2.056 178.581 176.600 -0.125 0.000 0.998 62 E CA 1.416 57.766 56.400 -0.083 0.000 0.806 62 E CB -0.163 29.516 29.700 -0.036 0.000 0.738 62 E HN 0.371 nan 8.360 nan 0.000 0.459 63 M N -0.135 119.376 119.600 -0.148 0.000 2.200 63 M HA -0.111 4.369 4.480 0.000 0.000 0.265 63 M C 2.467 178.561 176.300 -0.343 0.000 1.066 63 M CA 1.092 56.247 55.300 -0.242 0.000 1.127 63 M CB -0.127 32.358 32.600 -0.191 0.000 1.379 63 M HN -0.007 nan 8.290 nan 0.000 0.420 64 R N 1.003 121.314 120.500 -0.314 0.000 2.070 64 R HA -0.153 4.187 4.340 0.000 0.000 0.233 64 R C 1.979 178.195 176.300 -0.141 0.000 1.137 64 R CA 1.708 57.687 56.100 -0.202 0.000 0.945 64 R CB -0.041 30.044 30.300 -0.358 0.000 0.845 64 R HN 0.238 nan 8.270 nan 0.000 0.430 65 K N -0.368 119.948 120.400 -0.140 0.000 2.211 65 K HA -0.102 4.218 4.320 0.000 0.000 0.204 65 K C 1.718 178.265 176.600 -0.088 0.000 1.047 65 K CA 1.289 57.523 56.287 -0.089 0.000 0.935 65 K CB -0.016 32.441 32.500 -0.073 0.000 0.728 65 K HN 0.239 nan 8.250 nan 0.000 0.452 66 A N 0.329 123.077 122.820 -0.119 0.000 2.238 66 A HA 0.178 4.498 4.320 0.000 0.000 0.208 66 A C 1.344 178.854 177.584 -0.123 0.000 1.177 66 A CA 0.696 52.665 52.037 -0.114 0.000 0.804 66 A CB -0.332 18.593 19.000 -0.126 0.000 0.823 66 A HN 0.380 nan 8.150 nan 0.000 0.482 67 G N 0.261 108.984 108.800 -0.130 0.000 2.198 67 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 67 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 67 G C 0.785 175.593 174.900 -0.153 0.000 1.025 67 G CA 0.666 45.703 45.100 -0.105 0.000 0.769 67 G HN 1.242 nan 8.290 nan 0.000 0.507 68 I N -3.597 116.782 120.570 -0.318 0.000 2.546 68 I HA 0.351 4.521 4.170 0.000 0.000 0.255 68 I C 1.428 177.356 176.117 -0.316 0.000 1.163 68 I CA 0.084 61.155 61.300 -0.380 0.000 1.457 68 I CB -0.139 37.530 38.000 -0.552 0.000 1.092 68 I HN 0.101 nan 8.210 nan 0.000 0.434 69 F N 1.560 121.517 119.950 0.013 0.000 2.418 69 F HA 0.201 4.728 4.527 0.000 0.000 0.341 69 F C 1.677 177.501 175.800 0.041 0.000 1.120 69 F CA -0.208 57.821 58.000 0.048 0.000 1.232 69 F CB 0.886 39.942 39.000 0.094 0.000 1.175 69 F HN -0.006 nan 8.300 nan 0.000 0.569 70 Q N 0.798 120.774 119.800 0.294 0.000 2.297 70 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 70 Q C 1.630 177.713 176.000 0.139 0.000 0.931 70 Q CA 1.071 56.972 55.803 0.162 0.000 0.885 70 Q CB 0.248 29.064 28.738 0.130 0.000 0.991 70 Q HN 0.782 nan 8.270 nan 0.000 0.498 71 S N -1.238 114.551 115.700 0.149 0.000 2.540 71 S HA 0.465 4.935 4.470 0.000 0.000 0.218 71 S C 0.289 174.945 174.600 0.094 0.000 0.977 71 S CA -0.027 58.224 58.200 0.085 0.000 0.918 71 S CB 1.172 64.391 63.200 0.032 0.000 0.806 71 S HN 0.283 nan 8.310 nan 0.000 0.496 72 A N 1.494 124.414 122.820 0.167 0.000 2.768 72 A HA 0.624 4.944 4.320 0.000 0.000 0.299 72 A C -0.225 177.484 177.584 0.208 0.000 1.171 72 A CA -0.755 51.400 52.037 0.197 0.000 0.759 72 A CB 0.840 20.018 19.000 0.296 0.000 1.267 72 A HN 0.078 nan 8.150 nan 0.000 0.421 73 K N 0.000 120.478 120.400 0.129 0.000 0.000 73 K HA 0.000 4.320 4.320 0.000 0.000 0.000 73 K CA 0.000 56.342 56.287 0.092 0.000 0.000 73 K CB 0.000 32.538 32.500 0.064 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000