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 1icc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPAVTYYRLE EVAKRNTSEE TWMVIHGRVY DLTRFLSEHP GGEEVLREQA DATA SEQUENCE GADATESFED VGHSPDAREM LKQYYIGDVH PNDLKPK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 54.043 54.000 0.072 0.000 0.868 1 D CB 0.000 40.852 40.800 0.087 0.000 0.688 2 P HA -0.110 nan 4.420 nan 0.000 0.217 2 P C 0.957 178.201 177.300 -0.093 0.000 1.158 2 P CA 2.697 65.767 63.100 -0.050 0.000 0.887 2 P CB -0.064 31.618 31.700 -0.031 0.000 0.792 3 A N -1.463 121.303 122.820 -0.090 0.000 2.239 3 A HA 0.078 4.303 4.320 -0.158 0.000 0.209 3 A C 0.720 178.203 177.584 -0.170 0.000 1.171 3 A CA 0.623 52.598 52.037 -0.104 0.000 0.768 3 A CB -0.611 18.349 19.000 -0.067 0.000 0.790 3 A HN 0.099 nan 8.150 nan 0.000 0.478 4 V N 0.758 120.529 119.914 -0.239 0.000 2.409 4 V HA 0.301 4.327 4.120 -0.158 0.000 0.291 4 V C -0.122 175.621 176.094 -0.584 0.000 1.020 4 V CA -0.488 61.558 62.300 -0.424 0.000 0.848 4 V CB 1.568 33.070 31.823 -0.536 0.000 0.990 4 V HN 0.250 nan 8.190 nan 0.000 0.430 5 T N 4.996 119.216 114.554 -0.557 0.000 2.845 5 T HA 0.584 4.839 4.350 -0.158 0.000 0.288 5 T C -0.764 173.493 174.700 -0.738 0.000 0.980 5 T CA 0.039 61.809 62.100 -0.550 0.000 1.071 5 T CB 0.532 69.098 68.868 -0.504 0.000 0.941 5 T HN 0.413 nan 8.240 nan 0.000 0.487 6 Y N 1.085 121.132 120.300 -0.422 0.000 2.457 6 Y HA 0.559 5.020 4.550 -0.150 0.000 0.333 6 Y C -0.564 175.064 175.900 -0.453 0.000 1.119 6 Y CA -1.005 56.906 58.100 -0.315 0.000 1.143 6 Y CB 1.249 39.629 38.460 -0.133 0.000 1.230 6 Y HN 0.548 nan 8.280 nan 0.000 0.469 7 Y N 0.794 121.246 120.300 0.255 0.000 2.373 7 Y HA 0.501 4.945 4.550 -0.176 0.000 0.336 7 Y C -0.120 175.919 175.900 0.231 0.000 0.979 7 Y CA -1.439 56.787 58.100 0.210 0.000 1.080 7 Y CB 1.476 40.021 38.460 0.142 0.000 1.190 7 Y HN 0.375 nan 8.280 nan 0.000 0.446 8 R N 2.841 123.535 120.500 0.323 0.000 2.490 8 R HA 0.232 4.477 4.340 -0.158 0.000 0.280 8 R C 0.900 177.322 176.300 0.203 0.000 1.077 8 R CA -0.314 55.901 56.100 0.191 0.000 1.065 8 R CB 0.718 31.047 30.300 0.048 0.000 1.003 8 R HN 0.827 nan 8.270 nan 0.000 0.470 9 L N 2.327 123.641 121.223 0.152 0.000 2.191 9 L HA -0.218 4.028 4.340 -0.158 0.000 0.212 9 L C 2.296 179.224 176.870 0.096 0.000 1.103 9 L CA 1.516 56.434 54.840 0.130 0.000 0.769 9 L CB -0.409 41.709 42.059 0.098 0.000 0.908 9 L HN 0.752 nan 8.230 nan 0.000 0.438 10 E N -0.402 119.841 120.200 0.072 0.000 2.204 10 E HA -0.209 4.047 4.350 -0.158 0.000 0.194 10 E C 1.717 178.343 176.600 0.044 0.000 0.989 10 E CA 0.828 57.253 56.400 0.042 0.000 0.824 10 E CB -0.008 29.704 29.700 0.021 0.000 0.756 10 E HN 0.372 nan 8.360 nan 0.000 0.477 11 E N 0.823 121.078 120.200 0.093 0.000 2.086 11 E HA -0.052 4.203 4.350 -0.158 0.000 0.190 11 E C 2.371 178.996 176.600 0.042 0.000 0.975 11 E CA 0.910 57.363 56.400 0.089 0.000 0.813 11 E CB -0.049 29.782 29.700 0.219 0.000 0.768 11 E HN 0.221 nan 8.360 nan 0.000 0.457 12 V N 1.952 121.965 119.914 0.165 0.000 2.332 12 V HA -0.261 3.764 4.120 -0.158 0.000 0.248 12 V C 2.472 178.579 176.094 0.021 0.000 1.055 12 V CA 1.841 64.257 62.300 0.194 0.000 1.038 12 V CB -0.993 30.977 31.823 0.246 0.000 0.651 12 V HN 0.229 nan 8.190 nan 0.000 0.450 13 A N -0.345 122.487 122.820 0.018 0.000 2.084 13 A HA -0.253 3.972 4.320 -0.158 0.000 0.221 13 A C 2.219 179.761 177.584 -0.070 0.000 1.161 13 A CA 1.901 53.930 52.037 -0.013 0.000 0.653 13 A CB -0.452 18.549 19.000 0.001 0.000 0.802 13 A HN 0.609 nan 8.150 nan 0.000 0.457 14 K N -1.150 119.177 120.400 -0.122 0.000 2.418 14 K HA 0.043 4.268 4.320 -0.158 0.000 0.195 14 K C 0.106 176.557 176.600 -0.250 0.000 1.035 14 K CA 0.295 56.485 56.287 -0.162 0.000 1.003 14 K CB 0.169 32.574 32.500 -0.159 0.000 0.793 14 K HN 0.115 nan 8.250 nan 0.000 0.494 15 R N 2.193 122.482 120.500 -0.352 0.000 3.570 15 R HA 0.053 4.298 4.340 -0.158 0.000 0.233 15 R C 0.004 176.176 176.300 -0.214 0.000 1.492 15 R CA -0.100 55.727 56.100 -0.455 0.000 1.504 15 R CB -0.356 29.346 30.300 -0.997 0.000 1.314 15 R HN 0.221 nan 8.270 nan 0.000 0.687 16 N N -1.273 117.341 118.700 -0.144 0.000 2.299 16 N HA -0.002 4.643 4.740 -0.158 0.000 0.246 16 N C -0.527 174.948 175.510 -0.059 0.000 1.254 16 N CA -0.291 52.715 53.050 -0.074 0.000 0.879 16 N CB 0.680 39.135 38.487 -0.055 0.000 1.214 16 N HN 0.252 nan 8.380 nan 0.000 0.510 17 T N -3.510 111.001 114.554 -0.072 0.000 2.907 17 T HA 0.380 4.636 4.350 -0.158 0.000 0.290 17 T C 1.157 175.833 174.700 -0.040 0.000 1.066 17 T CA 0.004 62.074 62.100 -0.050 0.000 1.012 17 T CB 1.339 70.175 68.868 -0.053 0.000 1.184 17 T HN 0.015 nan 8.240 nan 0.000 0.522 18 S N 0.067 115.751 115.700 -0.027 0.000 2.419 18 S HA -0.147 4.228 4.470 -0.158 0.000 0.235 18 S C 1.513 176.103 174.600 -0.015 0.000 1.019 18 S CA 0.907 59.097 58.200 -0.017 0.000 0.982 18 S CB -0.669 62.523 63.200 -0.013 0.000 0.789 18 S HN 0.716 nan 8.310 nan 0.000 0.490 19 E N 1.470 121.654 120.200 -0.026 0.000 2.106 19 E HA 0.053 4.308 4.350 -0.158 0.000 0.192 19 E C 0.729 177.315 176.600 -0.024 0.000 0.984 19 E CA 0.914 57.300 56.400 -0.023 0.000 0.806 19 E CB -0.011 29.670 29.700 -0.032 0.000 0.750 19 E HN 0.880 nan 8.360 nan 0.000 0.458 20 E N -0.135 120.031 120.200 -0.057 0.000 2.367 20 E HA 0.181 4.436 4.350 -0.158 0.000 0.292 20 E C -1.546 174.984 176.600 -0.117 0.000 0.900 20 E CA -0.104 56.251 56.400 -0.075 0.000 0.807 20 E CB 1.190 30.793 29.700 -0.163 0.000 1.337 20 E HN -0.235 nan 8.360 nan 0.000 0.394 21 T N 4.325 118.882 114.554 0.006 0.000 2.786 21 T HA 0.453 4.708 4.350 -0.158 0.000 0.283 21 T C -1.214 173.631 174.700 0.241 0.000 0.992 21 T CA -0.488 61.635 62.100 0.039 0.000 0.954 21 T CB 0.296 69.189 68.868 0.042 0.000 0.934 21 T HN 0.287 nan 8.240 nan 0.000 0.440 22 W N 2.729 124.003 121.300 -0.043 0.000 2.736 22 W HA 0.809 5.362 4.660 -0.179 0.000 0.355 22 W C -0.119 176.384 176.519 -0.027 0.000 1.102 22 W CA -1.640 55.675 57.345 -0.051 0.000 1.164 22 W CB 1.353 30.747 29.460 -0.110 0.000 1.422 22 W HN 0.430 nan 8.180 nan 0.000 0.572 23 M N 1.166 120.909 119.600 0.237 0.000 2.471 23 M HA 0.481 4.866 4.480 -0.158 0.000 0.284 23 M C -2.141 174.250 176.300 0.151 0.000 1.203 23 M CA -0.559 54.826 55.300 0.141 0.000 0.915 23 M CB 1.821 34.462 32.600 0.068 0.000 1.734 23 M HN 0.044 nan 8.290 nan 0.000 0.485 24 V N 5.139 125.116 119.914 0.105 0.000 2.427 24 V HA 0.604 4.629 4.120 -0.158 0.000 0.286 24 V C -0.576 175.543 176.094 0.041 0.000 1.034 24 V CA -0.539 61.825 62.300 0.108 0.000 0.893 24 V CB 1.756 33.629 31.823 0.083 0.000 0.982 24 V HN 0.587 nan 8.190 nan 0.000 0.452 25 I N 4.674 125.292 120.570 0.080 0.000 2.512 25 I HA 0.399 4.474 4.170 -0.158 0.000 0.287 25 I C 0.031 176.160 176.117 0.019 0.000 1.069 25 I CA -0.492 60.733 61.300 -0.125 0.000 1.056 25 I CB 1.453 39.208 38.000 -0.408 0.000 1.229 25 I HN 0.736 nan 8.210 nan 0.000 0.429 26 H N 4.830 123.894 119.070 -0.011 0.000 2.506 26 H HA -0.204 4.257 4.556 -0.158 0.000 0.323 26 H C 1.450 176.796 175.328 0.031 0.000 1.076 26 H CA 1.126 57.180 56.048 0.010 0.000 1.108 26 H CB -0.870 28.885 29.762 -0.013 0.000 1.569 26 H HN 1.128 nan 8.280 nan 0.000 0.399 27 G N 0.161 109.026 108.800 0.108 0.000 2.189 27 G HA2 -0.349 3.516 3.960 -0.158 0.000 0.267 27 G HA3 -0.349 3.516 3.960 -0.158 0.000 0.267 27 G C 0.410 175.373 174.900 0.105 0.000 0.975 27 G CA 0.714 45.877 45.100 0.106 0.000 0.644 27 G HN 0.610 nan 8.290 nan 0.000 0.537 28 R N -0.803 119.759 120.500 0.103 0.000 2.711 28 R HA 0.632 4.877 4.340 -0.158 0.000 0.284 28 R C -0.459 175.797 176.300 -0.074 0.000 0.968 28 R CA -0.842 55.271 56.100 0.021 0.000 0.924 28 R CB 2.411 32.646 30.300 -0.109 0.000 1.162 28 R HN 0.067 nan 8.270 nan 0.000 0.465 29 V N 2.886 122.663 119.914 -0.229 0.000 2.472 29 V HA 0.382 4.407 4.120 -0.158 0.000 0.290 29 V C -1.024 174.692 176.094 -0.630 0.000 1.037 29 V CA -0.564 61.553 62.300 -0.305 0.000 0.908 29 V CB 1.004 32.606 31.823 -0.368 0.000 0.985 29 V HN 0.587 nan 8.190 nan 0.000 0.454 30 Y N 1.403 121.596 120.300 -0.177 0.000 2.361 30 Y HA 0.395 4.851 4.550 -0.156 0.000 0.337 30 Y C -0.043 175.741 175.900 -0.194 0.000 0.965 30 Y CA -1.008 57.008 58.100 -0.141 0.000 1.091 30 Y CB 1.682 40.100 38.460 -0.070 0.000 1.182 30 Y HN 0.574 nan 8.280 nan 0.000 0.450 31 D N 4.218 124.564 120.400 -0.089 0.000 2.441 31 D HA 0.190 4.735 4.640 -0.158 0.000 0.221 31 D C 0.028 176.385 176.300 0.095 0.000 1.156 31 D CA 0.148 54.149 54.000 0.003 0.000 0.896 31 D CB 0.605 41.379 40.800 -0.044 0.000 1.028 31 D HN 0.662 nan 8.370 nan 0.000 0.509 32 L N 2.885 124.146 121.223 0.062 0.000 2.653 32 L HA 0.063 4.308 4.340 -0.158 0.000 0.232 32 L C 1.987 178.846 176.870 -0.018 0.000 1.169 32 L CA -0.105 54.665 54.840 -0.116 0.000 0.951 32 L CB -0.145 41.894 42.059 -0.033 0.000 1.181 32 L HN 0.247 nan 8.230 nan 0.000 0.460 33 T N -0.143 114.454 114.554 0.071 0.000 2.665 33 T HA -0.231 4.025 4.350 -0.158 0.000 0.268 33 T C 1.986 176.714 174.700 0.045 0.000 1.035 33 T CA 1.598 63.739 62.100 0.069 0.000 1.151 33 T CB -0.145 68.784 68.868 0.102 0.000 0.862 33 T HN 0.393 nan 8.240 nan 0.000 0.438 34 R N -0.475 120.065 120.500 0.067 0.000 2.275 34 R HA 0.175 4.420 4.340 -0.158 0.000 0.199 34 R C 1.869 178.219 176.300 0.084 0.000 0.989 34 R CA 0.305 56.462 56.100 0.095 0.000 1.016 34 R CB -0.194 30.213 30.300 0.177 0.000 0.918 34 R HN 0.356 nan 8.270 nan 0.000 0.473 35 F N 1.229 121.046 119.950 -0.221 0.000 2.512 35 F HA 0.067 4.499 4.527 -0.159 0.000 0.296 35 F C 1.582 177.329 175.800 -0.089 0.000 1.110 35 F CA 0.535 58.387 58.000 -0.247 0.000 1.446 35 F CB 0.038 38.629 39.000 -0.683 0.000 1.092 35 F HN -0.138 nan 8.300 nan 0.000 0.554 36 L N -0.341 120.767 121.223 -0.193 0.000 1.997 36 L HA -0.325 3.920 4.340 -0.158 0.000 0.216 36 L C 2.418 179.134 176.870 -0.257 0.000 1.074 36 L CA 1.983 56.686 54.840 -0.228 0.000 0.763 36 L CB -1.478 40.531 42.059 -0.083 0.000 0.890 36 L HN 0.105 nan 8.230 nan 0.000 0.434 37 S N -0.608 114.992 115.700 -0.168 0.000 2.440 37 S HA -0.124 4.251 4.470 -0.158 0.000 0.238 37 S C 1.468 175.975 174.600 -0.154 0.000 1.010 37 S CA 1.077 59.205 58.200 -0.119 0.000 0.972 37 S CB -0.151 63.015 63.200 -0.057 0.000 0.774 37 S HN 0.435 nan 8.310 nan 0.000 0.501 38 E N 0.422 120.466 120.200 -0.261 0.000 2.476 38 E HA 0.085 4.340 4.350 -0.158 0.000 0.196 38 E C 0.181 176.584 176.600 -0.328 0.000 1.029 38 E CA -0.059 56.214 56.400 -0.212 0.000 0.896 38 E CB -0.236 29.435 29.700 -0.049 0.000 1.012 38 E HN 0.648 nan 8.360 nan 0.000 0.475 39 H N 2.242 120.897 119.070 -0.691 0.000 2.878 39 H HA 0.075 4.537 4.556 -0.156 0.000 0.290 39 H C -1.647 173.594 175.328 -0.145 0.000 1.065 39 H CA -1.702 54.031 56.048 -0.525 0.000 1.477 39 H CB 1.394 30.833 29.762 -0.538 0.000 1.484 39 H HN -0.214 nan 8.280 nan 0.000 0.504 40 P HA -0.098 nan 4.420 nan 0.000 0.218 40 P C 1.367 178.406 177.300 -0.435 0.000 1.148 40 P CA 1.405 64.336 63.100 -0.282 0.000 0.822 40 P CB 0.069 31.695 31.700 -0.124 0.000 0.784 41 G N -1.593 106.645 108.800 -0.937 0.000 2.848 41 G HA2 0.341 4.206 3.960 -0.158 0.000 0.208 41 G HA3 0.341 4.206 3.960 -0.158 0.000 0.208 41 G C 0.675 175.411 174.900 -0.273 0.000 1.152 41 G CA 0.382 45.150 45.100 -0.553 0.000 0.789 41 G HN 0.594 nan 8.290 nan 0.000 0.531 42 G N -0.493 108.144 108.800 -0.272 0.000 2.707 42 G HA2 -0.175 3.690 3.960 -0.158 0.000 0.686 42 G HA3 -0.175 3.690 3.960 -0.158 0.000 0.686 42 G C 0.334 175.317 174.900 0.138 0.000 1.315 42 G CA 0.048 45.128 45.100 -0.033 0.000 0.832 42 G HN 0.188 nan 8.290 nan 0.000 0.573 43 E N -0.319 119.914 120.200 0.054 0.000 2.112 43 E HA -0.055 4.200 4.350 -0.158 0.000 0.190 43 E C 2.179 178.812 176.600 0.055 0.000 0.979 43 E CA 1.085 57.514 56.400 0.048 0.000 0.814 43 E CB 0.022 29.722 29.700 -0.000 0.000 0.762 43 E HN 0.506 nan 8.360 nan 0.000 0.460 44 E N 0.885 121.112 120.200 0.045 0.000 2.070 44 E HA -0.187 4.068 4.350 -0.158 0.000 0.197 44 E C 2.151 178.784 176.600 0.054 0.000 1.004 44 E CA 1.632 58.055 56.400 0.038 0.000 0.805 44 E CB -0.245 29.471 29.700 0.027 0.000 0.744 44 E HN 0.220 nan 8.360 nan 0.000 0.451 45 V N -0.999 118.967 119.914 0.086 0.000 2.720 45 V HA -0.175 3.851 4.120 -0.158 0.000 0.256 45 V C 2.187 178.329 176.094 0.079 0.000 1.082 45 V CA 1.646 64.004 62.300 0.097 0.000 1.101 45 V CB -0.666 31.245 31.823 0.146 0.000 0.693 45 V HN 0.219 nan 8.190 nan 0.000 0.479 46 L N -0.489 120.772 121.223 0.062 0.000 2.127 46 L HA 0.070 4.315 4.340 -0.158 0.000 0.203 46 L C 3.043 179.924 176.870 0.019 0.000 1.080 46 L CA 1.267 56.115 54.840 0.014 0.000 0.768 46 L CB -0.548 41.490 42.059 -0.035 0.000 0.924 46 L HN 0.187 nan 8.230 nan 0.000 0.444 47 R N 0.603 121.115 120.500 0.021 0.000 2.091 47 R HA -0.180 4.066 4.340 -0.158 0.000 0.238 47 R C 2.082 178.391 176.300 0.015 0.000 1.136 47 R CA 1.485 57.592 56.100 0.012 0.000 0.959 47 R CB -0.393 29.912 30.300 0.008 0.000 0.856 47 R HN 0.442 nan 8.270 nan 0.000 0.437 48 E N 0.619 120.833 120.200 0.023 0.000 2.171 48 E HA -0.242 4.013 4.350 -0.158 0.000 0.197 48 E C 1.311 177.925 176.600 0.023 0.000 0.997 48 E CA 1.174 57.588 56.400 0.023 0.000 0.810 48 E CB -0.008 29.711 29.700 0.031 0.000 0.738 48 E HN 0.464 nan 8.360 nan 0.000 0.467 49 Q N -0.550 119.266 119.800 0.027 0.000 2.155 49 Q HA 0.288 4.533 4.340 -0.158 0.000 0.220 49 Q C -0.483 175.533 176.000 0.027 0.000 0.819 49 Q CA -0.468 55.352 55.803 0.028 0.000 1.032 49 Q CB 1.426 30.185 28.738 0.036 0.000 1.151 49 Q HN 0.070 nan 8.270 nan 0.000 0.487 50 A N -0.122 122.711 122.820 0.022 0.000 2.445 50 A HA 0.453 4.678 4.320 -0.158 0.000 0.242 50 A C 1.279 178.875 177.584 0.021 0.000 1.075 50 A CA 0.967 53.019 52.037 0.025 0.000 0.777 50 A CB -0.163 18.843 19.000 0.011 0.000 1.013 50 A HN 0.548 nan 8.150 nan 0.000 0.493 51 G N -0.158 108.666 108.800 0.040 0.000 2.199 51 G HA2 0.182 4.047 3.960 -0.158 0.000 0.254 51 G HA3 0.182 4.047 3.960 -0.158 0.000 0.254 51 G C 0.438 175.370 174.900 0.053 0.000 0.982 51 G CA 0.771 45.890 45.100 0.032 0.000 0.632 51 G HN 2.267 nan 8.290 nan 0.000 0.529 52 A N -0.675 122.177 122.820 0.053 0.000 2.435 52 A HA 0.677 4.902 4.320 -0.158 0.000 0.296 52 A C -0.538 177.075 177.584 0.048 0.000 1.147 52 A CA 0.199 52.265 52.037 0.049 0.000 0.775 52 A CB 1.194 20.214 19.000 0.034 0.000 1.340 52 A HN 0.343 nan 8.150 nan 0.000 0.427 53 D N 0.804 121.228 120.400 0.040 0.000 2.358 53 D HA 0.403 4.948 4.640 -0.158 0.000 0.258 53 D C 0.495 176.798 176.300 0.005 0.000 1.223 53 D CA 0.686 54.699 54.000 0.021 0.000 0.886 53 D CB 1.134 41.944 40.800 0.018 0.000 1.120 53 D HN 0.540 nan 8.370 nan 0.000 0.482 54 A N 3.323 126.135 122.820 -0.014 0.000 2.574 54 A HA 0.144 4.369 4.320 -0.158 0.000 0.283 54 A C 1.729 179.308 177.584 -0.008 0.000 1.270 54 A CA -0.293 51.746 52.037 0.004 0.000 0.945 54 A CB 0.043 19.054 19.000 0.018 0.000 1.127 54 A HN 0.573 nan 8.150 nan 0.000 0.522 55 T N 0.033 114.536 114.554 -0.085 0.000 2.635 55 T HA -0.239 4.016 4.350 -0.158 0.000 0.267 55 T C 1.776 176.469 174.700 -0.012 0.000 1.040 55 T CA 1.986 63.981 62.100 -0.174 0.000 1.156 55 T CB -0.153 68.505 68.868 -0.350 0.000 0.863 55 T HN 0.733 nan 8.240 nan 0.000 0.430 56 E N 0.489 120.694 120.200 0.008 0.000 2.051 56 E HA -0.141 4.114 4.350 -0.158 0.000 0.192 56 E C 2.376 179.032 176.600 0.093 0.000 0.991 56 E CA 1.344 57.775 56.400 0.051 0.000 0.799 56 E CB -0.065 29.657 29.700 0.036 0.000 0.748 56 E HN 0.387 nan 8.360 nan 0.000 0.449 57 S N 0.191 115.953 115.700 0.103 0.000 2.368 57 S HA -0.132 4.243 4.470 -0.158 0.000 0.224 57 S C 1.510 176.233 174.600 0.204 0.000 1.029 57 S CA 0.975 59.251 58.200 0.128 0.000 0.988 57 S CB -0.459 62.812 63.200 0.119 0.000 0.838 57 S HN 0.363 nan 8.310 nan 0.000 0.462 58 F N 2.791 122.778 119.950 0.061 0.000 2.065 58 F HA -0.174 4.260 4.527 -0.154 0.000 0.298 58 F C 2.383 178.312 175.800 0.215 0.000 1.112 58 F CA 1.618 59.676 58.000 0.096 0.000 1.212 58 F CB -0.180 38.757 39.000 -0.104 0.000 0.975 58 F HN 0.088 nan 8.300 nan 0.000 0.476 59 E N 0.142 120.509 120.200 0.279 0.000 2.107 59 E HA -0.166 4.089 4.350 -0.158 0.000 0.191 59 E C 1.912 178.557 176.600 0.075 0.000 0.982 59 E CA 1.267 57.773 56.400 0.176 0.000 0.809 59 E CB -0.564 29.269 29.700 0.222 0.000 0.756 59 E HN 0.522 nan 8.360 nan 0.000 0.459 60 D N 0.546 120.990 120.400 0.072 0.000 2.178 60 D HA -0.095 4.450 4.640 -0.158 0.000 0.202 60 D C 2.040 178.335 176.300 -0.010 0.000 0.974 60 D CA 0.471 54.491 54.000 0.033 0.000 0.841 60 D CB -0.065 40.758 40.800 0.039 0.000 0.953 60 D HN 0.006 nan 8.370 nan 0.000 0.478 61 V N 0.264 120.162 119.914 -0.027 0.000 2.515 61 V HA -0.044 3.981 4.120 -0.158 0.000 0.250 61 V C 1.435 177.403 176.094 -0.210 0.000 1.058 61 V CA 1.418 63.641 62.300 -0.127 0.000 1.064 61 V CB -0.617 31.099 31.823 -0.179 0.000 0.675 61 V HN 0.462 nan 8.190 nan 0.000 0.461 62 G N -0.048 108.642 108.800 -0.184 0.000 2.414 62 G HA2 -0.216 3.649 3.960 -0.158 0.000 0.256 62 G HA3 -0.216 3.649 3.960 -0.158 0.000 0.256 62 G C -0.259 174.490 174.900 -0.252 0.000 1.128 62 G CA -0.150 44.851 45.100 -0.164 0.000 0.944 62 G HN 0.630 nan 8.290 nan 0.000 0.500 63 H N 0.840 119.702 119.070 -0.346 0.000 2.897 63 H HA 0.441 4.903 4.556 -0.157 0.000 0.347 63 H C 1.488 176.724 175.328 -0.155 0.000 1.068 63 H CA 1.014 56.865 56.048 -0.329 0.000 1.426 63 H CB 0.867 30.206 29.762 -0.706 0.000 1.410 63 H HN 0.621 nan 8.280 nan 0.000 0.597 64 S N 3.268 118.978 115.700 0.016 0.000 2.608 64 S HA 0.070 4.445 4.470 -0.158 0.000 0.261 64 S C -1.517 173.119 174.600 0.061 0.000 1.314 64 S CA -1.103 57.113 58.200 0.027 0.000 0.992 64 S CB 1.087 64.301 63.200 0.024 0.000 0.935 64 S HN 0.426 nan 8.310 nan 0.000 0.564 65 P HA -0.073 nan 4.420 nan 0.000 0.215 65 P C 0.773 178.105 177.300 0.055 0.000 1.153 65 P CA 1.244 64.371 63.100 0.046 0.000 0.853 65 P CB -0.056 31.661 31.700 0.028 0.000 0.788 66 D N -0.818 119.615 120.400 0.055 0.000 2.178 66 D HA -0.077 4.468 4.640 -0.158 0.000 0.202 66 D C 1.924 178.276 176.300 0.087 0.000 0.974 66 D CA 1.258 55.294 54.000 0.060 0.000 0.841 66 D CB -0.421 40.413 40.800 0.057 0.000 0.953 66 D HN 0.096 nan 8.370 nan 0.000 0.478 67 A N 1.361 124.254 122.820 0.122 0.000 1.898 67 A HA -0.163 4.062 4.320 -0.158 0.000 0.216 67 A C 2.190 179.871 177.584 0.161 0.000 1.181 67 A CA 0.975 53.120 52.037 0.180 0.000 0.620 67 A CB -0.337 18.822 19.000 0.265 0.000 0.819 67 A HN 0.119 nan 8.150 nan 0.000 0.442 68 R N -0.794 119.802 120.500 0.160 0.000 2.090 68 R HA -0.103 4.142 4.340 -0.158 0.000 0.228 68 R C 2.167 178.484 176.300 0.030 0.000 1.110 68 R CA 1.303 57.486 56.100 0.138 0.000 0.973 68 R CB -0.248 30.135 30.300 0.138 0.000 0.869 68 R HN 0.579 nan 8.270 nan 0.000 0.440 69 E N 1.402 121.619 120.200 0.028 0.000 2.118 69 E HA -0.171 4.084 4.350 -0.158 0.000 0.195 69 E C 1.834 178.417 176.600 -0.030 0.000 0.992 69 E CA 1.345 57.743 56.400 -0.003 0.000 0.804 69 E CB -0.146 29.558 29.700 0.007 0.000 0.741 69 E HN 0.174 nan 8.360 nan 0.000 0.458 70 M N -0.349 119.241 119.600 -0.016 0.000 2.346 70 M HA -0.127 4.258 4.480 -0.158 0.000 0.263 70 M C 1.749 177.979 176.300 -0.118 0.000 1.064 70 M CA 0.914 56.186 55.300 -0.047 0.000 1.083 70 M CB -0.019 32.588 32.600 0.012 0.000 1.399 70 M HN 0.230 nan 8.290 nan 0.000 0.435 71 L N -0.300 120.840 121.223 -0.138 0.000 2.093 71 L HA -0.254 3.991 4.340 -0.158 0.000 0.208 71 L C 2.251 179.117 176.870 -0.006 0.000 1.085 71 L CA 1.324 56.035 54.840 -0.216 0.000 0.755 71 L CB -0.457 41.350 42.059 -0.420 0.000 0.904 71 L HN 0.262 nan 8.230 nan 0.000 0.435 72 K N 0.077 120.464 120.400 -0.021 0.000 2.074 72 K HA -0.277 3.948 4.320 -0.158 0.000 0.209 72 K C 2.006 178.604 176.600 -0.003 0.000 1.048 72 K CA 1.947 58.252 56.287 0.031 0.000 0.926 72 K CB -0.325 32.160 32.500 -0.024 0.000 0.713 72 K HN 0.518 nan 8.250 nan 0.000 0.444 73 Q N -0.001 119.671 119.800 -0.213 0.000 2.291 73 Q HA -0.173 4.072 4.340 -0.158 0.000 0.206 73 Q C 0.749 176.523 176.000 -0.376 0.000 0.976 73 Q CA 1.468 57.057 55.803 -0.356 0.000 0.875 73 Q CB -0.158 28.237 28.738 -0.571 0.000 0.927 73 Q HN 0.453 nan 8.270 nan 0.000 0.450 74 Y N -0.856 119.510 120.300 0.110 0.000 2.458 74 Y HA 0.174 4.628 4.550 -0.160 0.000 0.256 74 Y C 0.033 176.029 175.900 0.159 0.000 1.159 74 Y CA -1.312 56.864 58.100 0.126 0.000 1.261 74 Y CB -0.121 38.401 38.460 0.104 0.000 1.119 74 Y HN 0.135 nan 8.280 nan 0.000 0.524 75 Y N 3.089 123.430 120.300 0.069 0.000 2.569 75 Y HA 0.139 4.592 4.550 -0.162 0.000 0.332 75 Y C 1.034 176.760 175.900 -0.290 0.000 1.120 75 Y CA -1.038 56.871 58.100 -0.318 0.000 1.416 75 Y CB 0.304 38.639 38.460 -0.207 0.000 1.210 75 Y HN 0.277 nan 8.280 nan 0.000 0.528 76 I N 2.680 122.901 120.570 -0.582 0.000 4.288 76 I HA 0.689 4.764 4.170 -0.158 0.000 0.331 76 I C 0.708 176.491 176.117 -0.556 0.000 1.322 76 I CA 0.314 61.267 61.300 -0.578 0.000 1.149 76 I CB 0.514 38.197 38.000 -0.528 0.000 1.112 76 I HN 0.692 nan 8.210 nan 0.000 0.403 77 G N 0.493 108.907 108.800 -0.644 0.000 2.315 77 G HA2 0.266 4.131 3.960 -0.158 0.000 0.294 77 G HA3 0.266 4.131 3.960 -0.158 0.000 0.294 77 G C -2.384 172.497 174.900 -0.032 0.000 1.300 77 G CA -0.589 44.316 45.100 -0.325 0.000 0.843 77 G HN 0.023 nan 8.290 nan 0.000 0.527 78 D N -0.700 119.678 120.400 -0.036 0.000 2.299 78 D HA 0.553 5.098 4.640 -0.158 0.000 0.243 78 D C 0.336 176.782 176.300 0.243 0.000 0.982 78 D CA -0.383 53.677 54.000 0.101 0.000 0.924 78 D CB 2.096 42.922 40.800 0.043 0.000 1.238 78 D HN 0.277 nan 8.370 nan 0.000 0.484 79 V N 1.543 121.600 119.914 0.238 0.000 2.585 79 V HA -0.028 3.997 4.120 -0.158 0.000 0.296 79 V C 0.538 176.811 176.094 0.299 0.000 1.035 79 V CA 0.102 62.560 62.300 0.263 0.000 1.084 79 V CB 0.100 32.032 31.823 0.182 0.000 0.953 79 V HN 0.542 nan 8.190 nan 0.000 0.483 80 H N 8.870 128.062 119.070 0.203 0.000 3.064 80 H HA 0.019 4.591 4.556 0.027 0.000 0.329 80 H C -1.267 174.032 175.328 -0.049 0.000 1.020 80 H CA -0.558 55.509 56.048 0.030 0.000 1.402 80 H CB 0.993 30.762 29.762 0.011 0.000 1.379 80 H HN 0.425 nan 8.280 nan 0.000 0.594 81 P HA -0.187 nan 4.420 nan 0.000 0.218 81 P C 0.671 177.992 177.300 0.035 0.000 1.148 81 P CA 1.540 64.526 63.100 -0.189 0.000 0.822 81 P CB 0.301 31.806 31.700 -0.325 0.000 0.784 82 N N -0.082 118.786 118.700 0.280 0.000 2.272 82 N HA -0.120 4.525 4.740 -0.158 0.000 0.185 82 N C 1.039 176.620 175.510 0.117 0.000 1.014 82 N CA 1.191 54.357 53.050 0.193 0.000 0.870 82 N CB -0.507 38.078 38.487 0.164 0.000 0.975 82 N HN 0.153 nan 8.380 nan 0.000 0.433 83 D N -0.353 120.133 120.400 0.143 0.000 2.339 83 D HA 0.086 4.631 4.640 -0.158 0.000 0.217 83 D C 0.185 176.533 176.300 0.080 0.000 1.050 83 D CA 0.090 54.148 54.000 0.097 0.000 0.856 83 D CB 0.319 41.187 40.800 0.114 0.000 0.922 83 D HN 0.257 nan 8.370 nan 0.000 0.518 84 L N 1.612 122.879 121.223 0.072 0.000 2.439 84 L HA 0.153 4.398 4.340 -0.158 0.000 0.261 84 L C 1.126 178.023 176.870 0.045 0.000 1.153 84 L CA -0.833 54.042 54.840 0.058 0.000 0.808 84 L CB 0.689 42.778 42.059 0.049 0.000 1.126 84 L HN -0.111 nan 8.230 nan 0.000 0.460 85 K N 2.384 122.809 120.400 0.042 0.000 2.355 85 K HA 0.126 4.351 4.320 -0.158 0.000 0.270 85 K C -1.950 174.668 176.600 0.029 0.000 1.003 85 K CA -0.982 55.326 56.287 0.035 0.000 0.957 85 K CB 0.577 33.098 32.500 0.035 0.000 0.939 85 K HN 0.361 nan 8.250 nan 0.000 0.482 86 P HA -0.112 nan 4.420 nan 0.000 0.229 86 P C -0.445 176.866 177.300 0.018 0.000 1.160 86 P CA 1.158 64.269 63.100 0.019 0.000 0.777 86 P CB 0.237 31.947 31.700 0.017 0.000 0.814 87 K N 0.000 120.413 120.400 0.021 0.000 2.780 87 K HA 0.000 4.225 4.320 -0.158 0.000 0.191 87 K CA 0.000 56.300 56.287 0.021 0.000 0.838 87 K CB 0.000 32.510 32.500 0.017 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543