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 1nw2_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 T N -0.163 114.381 114.554 -0.016 0.000 3.050 2 T HA 0.592 4.942 4.350 -0.000 0.000 0.310 2 T C -0.139 174.548 174.700 -0.021 0.000 0.978 2 T CA -0.184 61.905 62.100 -0.018 0.000 1.013 2 T CB 0.643 69.486 68.868 -0.041 0.000 1.000 2 T HN 0.877 nan 8.240 nan 0.000 0.447 3 M N 1.712 121.302 119.600 -0.016 0.000 2.241 3 M HA 0.552 5.032 4.480 -0.000 0.000 0.335 3 M C -0.716 175.580 176.300 -0.005 0.000 1.122 3 M CA -0.098 55.193 55.300 -0.015 0.000 1.164 3 M CB 0.555 33.141 32.600 -0.024 0.000 1.459 3 M HN 0.400 nan 8.290 nan 0.000 0.461 4 T N 4.602 119.161 114.554 0.009 0.000 2.767 4 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 4 T C -0.140 174.580 174.700 0.033 0.000 0.963 4 T CA -0.609 61.514 62.100 0.038 0.000 1.019 4 T CB 0.548 69.448 68.868 0.053 0.000 0.923 4 T HN 0.537 nan 8.240 nan 0.000 0.468 5 L N 3.242 124.492 121.223 0.045 0.000 2.334 5 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 5 L C 0.759 177.674 176.870 0.076 0.000 1.020 5 L CA -0.937 53.939 54.840 0.061 0.000 0.812 5 L CB 1.938 44.054 42.059 0.095 0.000 1.264 5 L HN 0.714 nan 8.230 nan 0.000 0.439 6 T N -4.332 110.279 114.554 0.094 0.000 2.865 6 T HA 0.268 4.618 4.350 -0.000 0.000 0.294 6 T C 0.248 175.010 174.700 0.103 0.000 1.119 6 T CA -0.746 61.395 62.100 0.069 0.000 1.007 6 T CB 1.829 70.725 68.868 0.047 0.000 1.225 6 T HN 0.417 nan 8.240 nan 0.000 0.515 7 D N 0.514 120.949 120.400 0.058 0.000 2.182 7 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 7 D C 2.199 178.555 176.300 0.094 0.000 0.986 7 D CA 1.695 55.734 54.000 0.065 0.000 0.847 7 D CB -0.487 40.330 40.800 0.029 0.000 0.942 7 D HN 0.733 nan 8.370 nan 0.000 0.467 8 A N 1.104 123.966 122.820 0.071 0.000 1.968 8 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 8 A C 1.611 179.234 177.584 0.065 0.000 1.169 8 A CA 1.549 53.621 52.037 0.059 0.000 0.638 8 A CB -0.256 18.767 19.000 0.038 0.000 0.812 8 A HN 0.357 nan 8.150 nan 0.000 0.446 9 N N -2.336 116.409 118.700 0.074 0.000 2.184 9 N HA 0.084 4.824 4.740 -0.000 0.000 0.206 9 N C 0.856 176.386 175.510 0.033 0.000 1.151 9 N CA -0.043 53.031 53.050 0.041 0.000 0.878 9 N CB -0.608 37.887 38.487 0.013 0.000 1.014 9 N HN 0.238 nan 8.380 nan 0.000 0.512 10 F N 1.827 121.755 119.950 -0.036 0.000 2.043 10 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 10 F C 2.261 178.013 175.800 -0.080 0.000 1.121 10 F CA 1.876 59.837 58.000 -0.066 0.000 1.199 10 F CB -0.083 38.901 39.000 -0.027 0.000 0.968 10 F HN -0.019 nan 8.300 nan 0.000 0.478 11 Q N 0.316 120.149 119.800 0.055 0.000 2.112 11 Q HA -0.314 4.026 4.340 -0.000 0.000 0.206 11 Q C 2.263 178.173 176.000 -0.150 0.000 0.987 11 Q CA 2.167 57.948 55.803 -0.036 0.000 0.858 11 Q CB -0.928 27.858 28.738 0.080 0.000 0.905 11 Q HN 0.675 nan 8.270 nan 0.000 0.420 12 Q N -0.253 119.483 119.800 -0.108 0.000 2.084 12 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 12 Q C 1.871 177.772 176.000 -0.166 0.000 0.978 12 Q CA 1.492 57.233 55.803 -0.103 0.000 0.844 12 Q CB -0.085 28.616 28.738 -0.062 0.000 0.898 12 Q HN 0.348 nan 8.270 nan 0.000 0.426 13 A N 1.137 123.807 122.820 -0.250 0.000 2.019 13 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 13 A C 1.875 179.246 177.584 -0.355 0.000 1.164 13 A CA 1.385 53.247 52.037 -0.291 0.000 0.644 13 A CB -0.655 18.139 19.000 -0.343 0.000 0.805 13 A HN 0.673 nan 8.150 nan 0.000 0.449 14 I N -4.656 115.621 120.570 -0.488 0.000 3.956 14 I HA 0.151 4.321 4.170 -0.000 0.000 0.333 14 I C 0.525 176.526 176.117 -0.193 0.000 1.302 14 I CA 0.036 61.077 61.300 -0.432 0.000 1.122 14 I CB 0.139 37.672 38.000 -0.780 0.000 1.013 14 I HN -0.068 nan 8.210 nan 0.000 0.405 15 Q N 3.093 122.804 119.800 -0.148 0.000 2.292 15 Q HA 0.380 4.720 4.340 -0.000 0.000 0.235 15 Q C 0.385 176.362 176.000 -0.039 0.000 0.910 15 Q CA 0.109 55.873 55.803 -0.064 0.000 0.952 15 Q CB 0.227 28.934 28.738 -0.051 0.000 1.089 15 Q HN 0.672 nan 8.270 nan 0.000 0.431 16 G N -0.954 107.824 108.800 -0.036 0.000 2.733 16 G HA2 0.297 4.256 3.960 -0.000 0.000 0.288 16 G HA3 0.297 4.256 3.960 -0.000 0.000 0.288 16 G C -0.099 174.803 174.900 0.003 0.000 1.373 16 G CA -0.545 44.544 45.100 -0.018 0.000 0.895 16 G HN -0.081 nan 8.290 nan 0.000 0.479 17 D N -0.618 119.786 120.400 0.006 0.000 2.224 17 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 17 D C 0.980 177.291 176.300 0.017 0.000 0.965 17 D CA 0.871 54.879 54.000 0.014 0.000 0.852 17 D CB 0.368 41.175 40.800 0.010 0.000 0.947 17 D HN 0.322 nan 8.370 nan 0.000 0.494 18 K N 1.765 122.171 120.400 0.010 0.000 2.339 18 K HA 0.161 4.481 4.320 -0.000 0.000 0.286 18 K C -2.560 174.056 176.600 0.026 0.000 1.050 18 K CA -1.491 54.804 56.287 0.014 0.000 0.956 18 K CB 1.024 33.526 32.500 0.003 0.000 0.990 18 K HN -0.233 nan 8.250 nan 0.000 0.475 19 P HA -0.034 nan 4.420 nan 0.000 0.266 19 P C -1.295 176.048 177.300 0.071 0.000 1.195 19 P CA -0.307 62.833 63.100 0.066 0.000 0.768 19 P CB 0.773 32.511 31.700 0.063 0.000 0.838 20 V N 4.033 124.012 119.914 0.108 0.000 2.531 20 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 20 V C -0.352 175.849 176.094 0.178 0.000 1.034 20 V CA -0.680 61.677 62.300 0.095 0.000 0.865 20 V CB 1.774 33.599 31.823 0.004 0.000 0.995 20 V HN 0.330 nan 8.190 nan 0.000 0.424 21 L N 6.528 127.832 121.223 0.135 0.000 2.280 21 L HA 0.671 5.011 4.340 -0.000 0.000 0.287 21 L C -0.515 176.430 176.870 0.126 0.000 1.023 21 L CA 0.087 55.005 54.840 0.129 0.000 0.819 21 L CB 1.534 43.642 42.059 0.080 0.000 1.212 21 L HN 0.461 nan 8.230 nan 0.000 0.420 22 V N 4.440 124.476 119.914 0.203 0.000 2.347 22 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 22 V C -0.494 175.664 176.094 0.107 0.000 1.021 22 V CA -0.675 61.699 62.300 0.123 0.000 0.847 22 V CB 1.360 33.299 31.823 0.193 0.000 0.990 22 V HN 0.743 nan 8.190 nan 0.000 0.444 23 D N 4.516 124.935 120.400 0.030 0.000 2.339 23 D HA 0.260 4.900 4.640 -0.000 0.000 0.241 23 D C -0.646 175.730 176.300 0.127 0.000 1.183 23 D CA -0.177 53.882 54.000 0.098 0.000 0.859 23 D CB 0.422 41.235 40.800 0.023 0.000 1.067 23 D HN 0.258 nan 8.370 nan 0.000 0.484 24 F N 5.519 125.556 119.950 0.145 0.000 2.413 24 F HA 0.324 4.851 4.527 -0.000 0.000 0.359 24 F C 0.232 176.105 175.800 0.122 0.000 1.122 24 F CA -0.567 57.500 58.000 0.111 0.000 1.160 24 F CB 0.324 39.350 39.000 0.043 0.000 1.146 24 F HN 0.314 nan 8.300 nan 0.000 0.514 25 W N 2.468 123.759 121.300 -0.014 0.000 3.017 25 W HA 0.919 5.579 4.660 -0.000 0.000 0.341 25 W C -1.772 174.605 176.519 -0.235 0.000 1.180 25 W CA -1.952 55.316 57.345 -0.128 0.000 1.097 25 W CB 1.286 30.673 29.460 -0.122 0.000 1.468 25 W HN 0.582 nan 8.180 nan 0.000 0.584 26 A N -0.059 122.476 122.820 -0.475 0.000 2.556 26 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 26 A C 0.499 177.780 177.584 -0.505 0.000 1.091 26 A CA -0.126 51.361 52.037 -0.915 0.000 0.704 26 A CB 1.242 19.302 19.000 -1.566 0.000 1.300 26 A HN 1.313 nan 8.150 nan 0.000 0.406 27 A N 0.735 123.314 122.820 -0.401 0.000 1.940 27 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 27 A C 1.587 179.225 177.584 0.090 0.000 1.176 27 A CA 1.916 53.969 52.037 0.027 0.000 0.631 27 A CB -0.771 18.274 19.000 0.075 0.000 0.814 27 A HN 1.345 nan 8.150 nan 0.000 0.446 28 W N -1.705 119.640 121.300 0.074 0.000 3.077 28 W HA 0.221 4.881 4.660 -0.000 0.000 0.245 28 W C 0.590 177.160 176.519 0.086 0.000 1.316 28 W CA -0.171 57.214 57.345 0.066 0.000 1.537 28 W CB -1.529 27.951 29.460 0.033 0.000 1.131 28 W HN 0.341 nan 8.180 nan 0.000 0.695 29 C N 3.775 123.041 119.300 -0.057 0.000 2.227 29 C HA 0.578 5.038 4.460 -0.000 0.000 0.333 29 C C 2.134 177.172 174.990 0.081 0.000 1.145 29 C CA 0.367 59.379 59.018 -0.011 0.000 1.643 29 C CB -0.423 27.168 27.740 -0.249 0.000 2.185 29 C HN 0.458 nan 8.230 nan 0.000 0.497 30 G N 6.703 115.574 108.800 0.118 0.000 2.480 30 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 30 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 30 G C -0.506 174.440 174.900 0.077 0.000 1.200 30 G CA 1.227 46.381 45.100 0.090 0.000 0.782 30 G HN 0.620 nan 8.290 nan 0.000 0.554 31 P HA -0.130 nan 4.420 nan 0.000 0.216 31 P C 1.982 179.399 177.300 0.196 0.000 1.157 31 P CA 1.498 64.674 63.100 0.127 0.000 0.880 31 P CB -0.252 31.538 31.700 0.151 0.000 0.791 32 C N -1.034 118.342 119.300 0.127 0.000 2.403 32 C HA -0.155 4.305 4.460 -0.000 0.000 0.277 32 C C 2.772 177.773 174.990 0.018 0.000 1.248 32 C CA 1.007 60.072 59.018 0.078 0.000 1.762 32 C CB -1.718 26.085 27.740 0.106 0.000 2.014 32 C HN 0.286 nan 8.230 nan 0.000 0.486 33 R N 0.519 121.039 120.500 0.034 0.000 2.075 33 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 33 R C 2.283 178.596 176.300 0.023 0.000 1.126 33 R CA 1.493 57.590 56.100 -0.004 0.000 0.963 33 R CB -0.417 29.895 30.300 0.021 0.000 0.858 33 R HN 0.530 nan 8.270 nan 0.000 0.435 34 M N -0.132 119.520 119.600 0.086 0.000 2.229 34 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 34 M C 2.034 178.470 176.300 0.225 0.000 1.063 34 M CA 1.508 56.887 55.300 0.132 0.000 1.114 34 M CB 0.116 32.777 32.600 0.102 0.000 1.387 34 M HN 0.344 nan 8.290 nan 0.000 0.420 35 M N -0.801 118.933 119.600 0.224 0.000 2.476 35 M HA 0.021 4.500 4.480 -0.000 0.000 0.262 35 M C 1.953 178.202 176.300 -0.085 0.000 1.111 35 M CA 0.865 56.170 55.300 0.010 0.000 1.127 35 M CB -0.079 32.393 32.600 -0.213 0.000 1.376 35 M HN 0.358 nan 8.290 nan 0.000 0.465 36 A N 2.059 124.823 122.820 -0.094 0.000 1.903 36 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 36 A C -0.408 177.120 177.584 -0.092 0.000 1.191 36 A CA 1.954 53.901 52.037 -0.150 0.000 0.638 36 A CB -2.169 16.712 19.000 -0.200 0.000 0.823 36 A HN 0.443 nan 8.150 nan 0.000 0.451 37 P HA -0.053 nan 4.420 nan 0.000 0.219 37 P C 1.558 178.857 177.300 -0.003 0.000 1.150 37 P CA 1.233 64.321 63.100 -0.021 0.000 0.814 37 P CB -0.165 31.534 31.700 -0.003 0.000 0.787 38 V N -0.084 119.823 119.914 -0.011 0.000 2.379 38 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 38 V C 2.652 178.747 176.094 0.002 0.000 1.044 38 V CA 1.247 63.542 62.300 -0.008 0.000 1.036 38 V CB -1.155 30.627 31.823 -0.068 0.000 0.664 38 V HN 0.004 nan 8.190 nan 0.000 0.453 39 L N 0.200 121.391 121.223 -0.053 0.000 2.093 39 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 39 L C 2.471 179.387 176.870 0.076 0.000 1.085 39 L CA 2.162 56.985 54.840 -0.027 0.000 0.755 39 L CB -0.608 41.391 42.059 -0.100 0.000 0.904 39 L HN 0.457 nan 8.230 nan 0.000 0.435 40 E N -0.704 119.510 120.200 0.024 0.000 2.077 40 E HA -0.295 4.054 4.350 -0.000 0.000 0.193 40 E C 2.090 178.725 176.600 0.059 0.000 0.989 40 E CA 1.429 57.846 56.400 0.027 0.000 0.800 40 E CB -0.110 29.583 29.700 -0.012 0.000 0.746 40 E HN 0.624 nan 8.360 nan 0.000 0.452 41 E N -0.475 119.769 120.200 0.073 0.000 2.072 41 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 41 E C 1.903 178.578 176.600 0.125 0.000 0.985 41 E CA 0.954 57.398 56.400 0.073 0.000 0.801 41 E CB -0.257 29.486 29.700 0.072 0.000 0.750 41 E HN 0.348 nan 8.360 nan 0.000 0.452 42 F N 1.203 121.181 119.950 0.047 0.000 2.102 42 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 42 F C 2.097 178.001 175.800 0.173 0.000 1.105 42 F CA 1.708 59.783 58.000 0.125 0.000 1.239 42 F CB -0.485 38.526 39.000 0.018 0.000 0.991 42 F HN 0.102 nan 8.300 nan 0.000 0.474 43 A N 0.300 123.253 122.820 0.221 0.000 1.865 43 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 43 A C 2.100 179.666 177.584 -0.029 0.000 1.191 43 A CA 2.040 54.134 52.037 0.096 0.000 0.623 43 A CB -1.067 17.993 19.000 0.100 0.000 0.826 43 A HN 0.572 nan 8.150 nan 0.000 0.444 44 E N -0.407 119.778 120.200 -0.026 0.000 2.085 44 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 44 E C 2.102 178.613 176.600 -0.149 0.000 0.994 44 E CA 1.111 57.470 56.400 -0.068 0.000 0.801 44 E CB -0.284 29.388 29.700 -0.046 0.000 0.743 44 E HN 0.626 nan 8.360 nan 0.000 0.453 45 A N 0.397 123.086 122.820 -0.218 0.000 2.167 45 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 45 A C 0.654 177.711 177.584 -0.879 0.000 1.151 45 A CA 0.861 52.616 52.037 -0.470 0.000 0.735 45 A CB -0.217 18.503 19.000 -0.466 0.000 0.802 45 A HN 0.229 nan 8.150 nan 0.000 0.467 46 H N -2.274 116.584 119.070 -0.353 0.000 2.750 46 H HA 0.468 5.024 4.556 -0.000 0.000 0.252 46 H C 1.564 176.763 175.328 -0.215 0.000 1.176 46 H CA 0.098 55.938 56.048 -0.346 0.000 0.987 46 H CB 0.184 29.572 29.762 -0.624 0.000 1.810 46 H HN 0.339 nan 8.280 nan 0.000 0.630 47 A N 1.096 123.853 122.820 -0.105 0.000 2.032 47 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 47 A C 2.010 179.571 177.584 -0.040 0.000 1.165 47 A CA 2.009 54.013 52.037 -0.055 0.000 0.645 47 A CB -0.224 18.741 19.000 -0.058 0.000 0.807 47 A HN 0.642 nan 8.150 nan 0.000 0.453 48 D N -0.955 119.413 120.400 -0.053 0.000 2.224 48 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 48 D C 1.279 177.571 176.300 -0.014 0.000 0.965 48 D CA 1.014 54.992 54.000 -0.036 0.000 0.852 48 D CB -0.168 40.604 40.800 -0.047 0.000 0.947 48 D HN 0.311 nan 8.370 nan 0.000 0.494 49 K N 0.181 120.580 120.400 -0.001 0.000 2.313 49 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 49 K C 0.635 177.254 176.600 0.033 0.000 1.061 49 K CA 0.006 56.306 56.287 0.020 0.000 0.980 49 K CB 1.335 33.858 32.500 0.039 0.000 0.888 49 K HN 0.151 nan 8.250 nan 0.000 0.502 50 V N 0.998 120.935 119.914 0.038 0.000 3.012 50 V HA 0.357 4.477 4.120 -0.000 0.000 0.307 50 V C -1.501 174.628 176.094 0.058 0.000 1.166 50 V CA -0.581 61.758 62.300 0.064 0.000 0.974 50 V CB 2.357 34.254 31.823 0.123 0.000 1.040 50 V HN 0.135 nan 8.190 nan 0.000 0.428 51 T N 5.088 119.673 114.554 0.052 0.000 2.799 51 T HA 0.592 4.942 4.350 -0.000 0.000 0.286 51 T C -0.472 174.264 174.700 0.061 0.000 0.973 51 T CA -0.182 61.938 62.100 0.034 0.000 1.035 51 T CB 1.230 70.100 68.868 0.003 0.000 0.932 51 T HN 0.586 nan 8.240 nan 0.000 0.469 52 V N 2.769 122.722 119.914 0.065 0.000 2.435 52 V HA 0.831 4.950 4.120 -0.000 0.000 0.290 52 V C 0.180 176.289 176.094 0.025 0.000 1.030 52 V CA -0.712 61.633 62.300 0.075 0.000 0.881 52 V CB 1.218 33.116 31.823 0.124 0.000 0.983 52 V HN 1.088 nan 8.190 nan 0.000 0.445 53 A N 4.965 127.791 122.820 0.011 0.000 2.527 53 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 53 A C -0.841 176.734 177.584 -0.015 0.000 1.117 53 A CA -0.906 51.123 52.037 -0.012 0.000 0.723 53 A CB 1.881 20.860 19.000 -0.035 0.000 1.313 53 A HN 0.743 nan 8.150 nan 0.000 0.411 54 K N -0.105 120.296 120.400 0.002 0.000 2.316 54 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 54 K C -1.880 174.788 176.600 0.113 0.000 0.934 54 K CA -0.671 55.655 56.287 0.065 0.000 0.802 54 K CB 2.415 34.930 32.500 0.024 0.000 1.171 54 K HN 0.419 nan 8.250 nan 0.000 0.426 55 L N 2.523 123.797 121.223 0.084 0.000 2.406 55 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 55 L C -1.248 175.520 176.870 -0.171 0.000 0.980 55 L CA -0.493 54.293 54.840 -0.089 0.000 0.831 55 L CB 1.616 43.412 42.059 -0.437 0.000 1.253 55 L HN 0.546 nan 8.230 nan 0.000 0.406 56 N N 3.626 122.168 118.700 -0.263 0.000 2.406 56 N HA 0.095 4.835 4.740 -0.000 0.000 0.251 56 N C 1.131 176.382 175.510 -0.433 0.000 1.069 56 N CA 0.176 52.770 53.050 -0.761 0.000 0.947 56 N CB 1.502 39.608 38.487 -0.635 0.000 1.111 56 N HN 0.620 nan 8.380 nan 0.000 0.497 57 V N 1.129 120.801 119.914 -0.404 0.000 2.490 57 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 57 V C 1.301 177.339 176.094 -0.094 0.000 1.061 57 V CA 1.461 63.679 62.300 -0.136 0.000 1.064 57 V CB -0.322 31.485 31.823 -0.027 0.000 0.670 57 V HN 0.419 nan 8.190 nan 0.000 0.461 58 D N 0.832 121.139 120.400 -0.156 0.000 2.149 58 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 58 D C 2.114 178.384 176.300 -0.049 0.000 0.990 58 D CA 1.750 55.723 54.000 -0.045 0.000 0.839 58 D CB -0.113 40.657 40.800 -0.049 0.000 0.948 58 D HN 0.602 nan 8.370 nan 0.000 0.460 59 E N 0.025 120.168 120.200 -0.095 0.000 2.472 59 E HA 0.084 4.434 4.350 -0.000 0.000 0.196 59 E C 0.100 176.676 176.600 -0.039 0.000 1.033 59 E CA 0.114 56.480 56.400 -0.056 0.000 0.886 59 E CB 0.256 29.920 29.700 -0.060 0.000 0.944 59 E HN 0.256 nan 8.360 nan 0.000 0.492 60 N N 1.928 120.601 118.700 -0.046 0.000 2.791 60 N HA 0.119 4.859 4.740 -0.000 0.000 0.265 60 N C -2.098 173.410 175.510 -0.003 0.000 1.580 60 N CA -0.950 52.085 53.050 -0.025 0.000 0.809 60 N CB 1.825 40.289 38.487 -0.039 0.000 1.178 60 N HN -0.012 nan 8.380 nan 0.000 0.499 61 P HA -0.076 nan 4.420 nan 0.000 0.223 61 P C 0.841 178.146 177.300 0.009 0.000 1.151 61 P CA 1.011 64.119 63.100 0.013 0.000 0.787 61 P CB 0.839 32.544 31.700 0.009 0.000 0.788 62 E N 0.060 120.259 120.200 -0.001 0.000 2.007 62 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 62 E C 2.126 178.713 176.600 -0.022 0.000 0.999 62 E CA 1.912 58.305 56.400 -0.012 0.000 0.811 62 E CB -0.773 28.923 29.700 -0.007 0.000 0.762 62 E HN 0.214 nan 8.360 nan 0.000 0.450 63 T N 0.560 115.095 114.554 -0.032 0.000 2.746 63 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 63 T C 2.021 176.802 174.700 0.134 0.000 1.039 63 T CA 1.666 63.733 62.100 -0.055 0.000 1.142 63 T CB -0.458 68.199 68.868 -0.352 0.000 0.866 63 T HN 0.172 nan 8.240 nan 0.000 0.444 64 T N 2.321 116.962 114.554 0.146 0.000 2.746 64 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 64 T C 2.515 177.241 174.700 0.043 0.000 1.039 64 T CA 1.656 63.856 62.100 0.167 0.000 1.142 64 T CB -0.484 68.474 68.868 0.150 0.000 0.866 64 T HN 0.635 nan 8.240 nan 0.000 0.444 65 S N 1.822 117.528 115.700 0.009 0.000 2.368 65 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 65 S C 2.076 176.627 174.600 -0.083 0.000 1.029 65 S CA 0.757 58.939 58.200 -0.030 0.000 0.988 65 S CB -0.597 62.585 63.200 -0.030 0.000 0.838 65 S HN 0.507 nan 8.310 nan 0.000 0.462 66 Q N 0.106 119.825 119.800 -0.135 0.000 2.133 66 Q HA -0.101 4.239 4.340 -0.000 0.000 0.208 66 Q C 1.173 176.869 176.000 -0.507 0.000 0.991 66 Q CA 1.754 57.358 55.803 -0.332 0.000 0.867 66 Q CB -0.370 28.098 28.738 -0.450 0.000 0.911 66 Q HN 0.698 nan 8.270 nan 0.000 0.417 67 F N -0.906 119.010 119.950 -0.056 0.000 2.732 67 F HA 0.248 4.775 4.527 -0.000 0.000 0.303 67 F C 1.280 176.999 175.800 -0.135 0.000 1.110 67 F CA 0.463 58.414 58.000 -0.081 0.000 1.355 67 F CB 0.450 39.385 39.000 -0.109 0.000 1.081 67 F HN 0.098 nan 8.300 nan 0.000 0.565 68 G N 1.311 110.089 108.800 -0.037 0.000 2.249 68 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.273 68 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.273 68 G C 0.274 175.139 174.900 -0.058 0.000 1.036 68 G CA -0.360 44.714 45.100 -0.043 0.000 0.824 68 G HN 0.139 nan 8.290 nan 0.000 0.504 69 I N 0.106 120.617 120.570 -0.098 0.000 2.752 69 I HA 0.046 4.216 4.170 -0.000 0.000 0.289 69 I C 1.561 177.658 176.117 -0.034 0.000 1.197 69 I CA 0.533 61.762 61.300 -0.118 0.000 1.432 69 I CB 0.656 38.559 38.000 -0.161 0.000 1.359 69 I HN 0.131 nan 8.210 nan 0.000 0.571 70 M N 3.721 123.312 119.600 -0.015 0.000 2.669 70 M HA 0.073 4.553 4.480 -0.000 0.000 0.248 70 M C 0.604 176.936 176.300 0.054 0.000 1.382 70 M CA 0.559 55.869 55.300 0.017 0.000 1.158 70 M CB -0.248 32.356 32.600 0.007 0.000 1.371 70 M HN 0.685 nan 8.290 nan 0.000 0.540 71 S N 0.135 115.867 115.700 0.054 0.000 2.599 71 S HA 0.812 5.282 4.470 -0.000 0.000 0.287 71 S C -0.707 173.950 174.600 0.095 0.000 1.105 71 S CA -0.822 57.437 58.200 0.098 0.000 0.899 71 S CB 2.554 65.802 63.200 0.081 0.000 1.100 71 S HN 0.080 nan 8.310 nan 0.000 0.482 72 I N 2.271 122.917 120.570 0.125 0.000 2.436 72 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 72 I C -2.427 173.723 176.117 0.054 0.000 1.010 72 I CA -2.385 58.945 61.300 0.050 0.000 1.098 72 I CB 1.449 39.378 38.000 -0.119 0.000 1.266 72 I HN 0.556 nan 8.210 nan 0.000 0.434 73 P HA 0.247 nan 4.420 nan 0.000 0.271 73 P C -0.538 176.808 177.300 0.076 0.000 1.216 73 P CA -0.026 63.122 63.100 0.080 0.000 0.771 73 P CB 0.727 32.471 31.700 0.074 0.000 0.864 74 T N 3.526 118.147 114.554 0.112 0.000 2.879 74 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 74 T C -0.454 174.349 174.700 0.171 0.000 0.993 74 T CA -0.316 61.829 62.100 0.074 0.000 0.975 74 T CB 0.684 69.543 68.868 -0.014 0.000 0.981 74 T HN 0.071 nan 8.240 nan 0.000 0.439 75 L N 3.948 125.228 121.223 0.095 0.000 2.322 75 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 75 L C -0.465 176.450 176.870 0.075 0.000 1.014 75 L CA -0.435 54.483 54.840 0.130 0.000 0.815 75 L CB 1.457 43.521 42.059 0.009 0.000 1.247 75 L HN 0.581 nan 8.230 nan 0.000 0.421 76 I N 3.803 124.464 120.570 0.152 0.000 2.406 76 I HA 0.323 4.492 4.170 -0.000 0.000 0.290 76 I C -0.832 175.228 176.117 -0.095 0.000 0.999 76 I CA -0.853 60.410 61.300 -0.061 0.000 1.124 76 I CB 2.019 39.919 38.000 -0.167 0.000 1.289 76 I HN 0.345 nan 8.210 nan 0.000 0.441 77 L N 7.392 128.500 121.223 -0.192 0.000 2.290 77 L HA 0.495 4.834 4.340 -0.000 0.000 0.284 77 L C -1.253 175.450 176.870 -0.278 0.000 1.078 77 L CA 0.472 55.246 54.840 -0.109 0.000 0.815 77 L CB 0.268 42.283 42.059 -0.073 0.000 1.162 77 L HN 0.236 nan 8.230 nan 0.000 0.435 78 F N 4.513 124.461 119.950 -0.003 0.000 2.443 78 F HA 0.607 5.134 4.527 -0.000 0.000 0.335 78 F C 0.058 175.859 175.800 0.001 0.000 1.104 78 F CA -0.507 57.490 58.000 -0.004 0.000 1.013 78 F CB 1.612 40.592 39.000 -0.033 0.000 1.136 78 F HN 0.325 nan 8.300 nan 0.000 0.470 79 K N 1.178 121.674 120.400 0.161 0.000 2.565 79 K HA 0.504 4.824 4.320 -0.000 0.000 0.249 79 K C 0.133 176.797 176.600 0.106 0.000 0.958 79 K CA -0.668 55.681 56.287 0.103 0.000 0.806 79 K CB 2.003 34.535 32.500 0.054 0.000 1.194 79 K HN 0.828 nan 8.250 nan 0.000 0.434 80 G N 1.557 110.409 108.800 0.087 0.000 2.225 80 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 80 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 80 G C 0.750 175.713 174.900 0.105 0.000 1.024 80 G CA 0.774 45.920 45.100 0.076 0.000 0.784 80 G HN 1.242 nan 8.290 nan 0.000 0.507 81 G N -1.911 106.971 108.800 0.138 0.000 2.155 81 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 81 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 81 G C -0.010 175.081 174.900 0.318 0.000 0.983 81 G CA 1.040 46.244 45.100 0.172 0.000 0.676 81 G HN 1.043 nan 8.290 nan 0.000 0.528 82 E N 0.211 120.609 120.200 0.330 0.000 2.288 82 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 82 E C -2.730 173.978 176.600 0.179 0.000 0.885 82 E CA -1.978 54.608 56.400 0.310 0.000 0.767 82 E CB 2.636 32.434 29.700 0.164 0.000 1.220 82 E HN 0.133 nan 8.360 nan 0.000 0.427 83 P HA 0.055 nan 4.420 nan 0.000 0.282 83 P C 0.697 177.875 177.300 -0.204 0.000 1.262 83 P CA -0.110 62.705 63.100 -0.475 0.000 0.773 83 P CB 0.906 32.378 31.700 -0.380 0.000 0.879 84 V N 0.407 120.192 119.914 -0.215 0.000 3.645 84 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 84 V C 0.330 176.361 176.094 -0.106 0.000 1.356 84 V CA 0.622 62.860 62.300 -0.104 0.000 1.051 84 V CB -0.300 31.490 31.823 -0.056 0.000 0.828 84 V HN 0.293 nan 8.190 nan 0.000 0.441 85 K N 0.992 121.297 120.400 -0.158 0.000 2.543 85 K HA 0.577 4.897 4.320 -0.000 0.000 0.255 85 K C -1.718 174.795 176.600 -0.145 0.000 0.934 85 K CA -0.213 56.002 56.287 -0.121 0.000 0.810 85 K CB 2.703 35.147 32.500 -0.094 0.000 1.315 85 K HN 0.260 nan 8.250 nan 0.000 0.433 86 Q N 2.300 122.037 119.800 -0.105 0.000 2.339 86 Q HA 0.460 4.800 4.340 -0.000 0.000 0.268 86 Q C -0.856 175.104 176.000 -0.067 0.000 1.027 86 Q CA -0.223 55.522 55.803 -0.097 0.000 0.759 86 Q CB 1.562 30.247 28.738 -0.088 0.000 1.244 86 Q HN 0.356 nan 8.270 nan 0.000 0.464 87 L N 3.601 124.788 121.223 -0.060 0.000 2.257 87 L HA 0.481 4.821 4.340 -0.000 0.000 0.290 87 L C -0.382 176.468 176.870 -0.033 0.000 1.044 87 L CA -0.751 54.057 54.840 -0.053 0.000 0.810 87 L CB 0.514 42.528 42.059 -0.076 0.000 1.193 87 L HN 0.431 nan 8.230 nan 0.000 0.425 88 I N 3.209 123.766 120.570 -0.022 0.000 2.342 88 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 88 I C 0.951 177.077 176.117 0.016 0.000 1.010 88 I CA 0.263 61.562 61.300 -0.002 0.000 1.308 88 I CB 0.500 38.501 38.000 0.001 0.000 1.400 88 I HN 0.851 nan 8.210 nan 0.000 0.488 89 G N 5.961 114.782 108.800 0.035 0.000 2.698 89 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.225 89 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.225 89 G C -0.662 174.281 174.900 0.072 0.000 1.345 89 G CA -0.648 44.494 45.100 0.069 0.000 0.871 89 G HN 0.654 nan 8.290 nan 0.000 0.540 90 Y N 1.543 121.842 120.300 -0.002 0.000 2.717 90 Y HA 0.415 4.965 4.550 -0.000 0.000 0.330 90 Y C 0.645 176.527 175.900 -0.030 0.000 1.217 90 Y CA 0.694 58.786 58.100 -0.014 0.000 1.506 90 Y CB 0.632 39.088 38.460 -0.008 0.000 1.268 90 Y HN 0.449 nan 8.280 nan 0.000 0.561 91 Q N 8.347 127.790 119.800 -0.594 0.000 2.413 91 Q HA 0.339 4.679 4.340 -0.000 0.000 0.258 91 Q C -2.512 173.202 176.000 -0.477 0.000 1.037 91 Q CA -2.188 53.381 55.803 -0.389 0.000 0.764 91 Q CB 1.382 29.926 28.738 -0.325 0.000 1.217 91 Q HN 0.537 nan 8.270 nan 0.000 0.490 92 P HA 0.036 nan 4.420 nan 0.000 0.272 92 P C 0.893 178.146 177.300 -0.078 0.000 1.230 92 P CA -0.278 62.811 63.100 -0.018 0.000 0.788 92 P CB 1.137 32.911 31.700 0.124 0.000 0.949 93 K N 1.671 122.055 120.400 -0.026 0.000 2.107 93 K HA -0.281 4.039 4.320 -0.000 0.000 0.211 93 K C 1.185 177.792 176.600 0.011 0.000 1.049 93 K CA 2.116 58.406 56.287 0.004 0.000 0.927 93 K CB -0.156 32.384 32.500 0.067 0.000 0.714 93 K HN 0.362 nan 8.250 nan 0.000 0.452 94 E N 0.353 120.564 120.200 0.019 0.000 2.150 94 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 94 E C 2.158 178.754 176.600 -0.008 0.000 0.985 94 E CA 0.965 57.377 56.400 0.020 0.000 0.814 94 E CB -0.076 29.640 29.700 0.027 0.000 0.752 94 E HN 0.295 nan 8.360 nan 0.000 0.466 95 Q N 0.185 119.965 119.800 -0.034 0.000 2.119 95 Q HA -0.004 4.336 4.340 -0.000 0.000 0.201 95 Q C 2.316 178.254 176.000 -0.103 0.000 0.972 95 Q CA 0.915 56.685 55.803 -0.056 0.000 0.847 95 Q CB -0.231 28.472 28.738 -0.058 0.000 0.903 95 Q HN 0.363 nan 8.270 nan 0.000 0.433 96 L N 0.809 121.928 121.223 -0.173 0.000 2.046 96 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 96 L C 2.307 179.094 176.870 -0.140 0.000 1.077 96 L CA 1.055 55.710 54.840 -0.308 0.000 0.747 96 L CB -0.339 41.332 42.059 -0.647 0.000 0.896 96 L HN 0.175 nan 8.230 nan 0.000 0.432 97 E N 0.276 120.467 120.200 -0.015 0.000 2.028 97 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 97 E C 2.289 178.898 176.600 0.014 0.000 0.988 97 E CA 1.391 57.820 56.400 0.049 0.000 0.799 97 E CB -0.315 29.425 29.700 0.067 0.000 0.755 97 E HN 0.471 nan 8.360 nan 0.000 0.447 98 A N 2.160 124.978 122.820 -0.003 0.000 1.841 98 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 98 A C 2.175 179.750 177.584 -0.015 0.000 1.199 98 A CA 1.624 53.658 52.037 -0.005 0.000 0.621 98 A CB -0.587 18.408 19.000 -0.008 0.000 0.835 98 A HN 0.125 nan 8.150 nan 0.000 0.445 99 Q N -0.275 119.504 119.800 -0.036 0.000 2.135 99 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 99 Q C 1.604 177.582 176.000 -0.036 0.000 0.981 99 Q CA 1.195 56.971 55.803 -0.044 0.000 0.856 99 Q CB -0.429 28.266 28.738 -0.072 0.000 0.902 99 Q HN 0.720 nan 8.270 nan 0.000 0.425 100 L N -0.056 121.149 121.223 -0.029 0.000 2.791 100 L HA 0.260 4.600 4.340 -0.000 0.000 0.239 100 L C 1.865 178.748 176.870 0.020 0.000 1.203 100 L CA -0.110 54.731 54.840 0.002 0.000 1.002 100 L CB -0.324 41.756 42.059 0.036 0.000 1.295 100 L HN -0.008 nan 8.230 nan 0.000 0.504 101 A N 0.874 123.701 122.820 0.011 0.000 1.903 101 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 101 A C 1.937 179.532 177.584 0.018 0.000 1.191 101 A CA 2.522 54.569 52.037 0.016 0.000 0.638 101 A CB -0.461 18.546 19.000 0.011 0.000 0.823 101 A HN 0.486 nan 8.150 nan 0.000 0.451 102 D N -0.305 120.103 120.400 0.013 0.000 2.108 102 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 102 D C 1.969 178.281 176.300 0.020 0.000 0.995 102 D CA 2.813 56.822 54.000 0.014 0.000 0.834 102 D CB -0.332 40.474 40.800 0.009 0.000 0.967 102 D HN 0.432 nan 8.370 nan 0.000 0.446 103 V N -0.554 119.374 119.914 0.024 0.000 2.568 103 V HA -0.103 4.017 4.120 -0.000 0.000 0.253 103 V C 1.485 177.600 176.094 0.036 0.000 1.072 103 V CA 0.951 63.271 62.300 0.032 0.000 1.084 103 V CB -1.169 30.679 31.823 0.043 0.000 0.676 103 V HN 0.182 nan 8.190 nan 0.000 0.469 104 L N 1.895 123.141 121.223 0.038 0.000 2.384 104 L HA 0.406 4.746 4.340 -0.000 0.000 0.258 104 L C 0.239 177.134 176.870 0.041 0.000 1.266 104 L CA 0.508 55.376 54.840 0.047 0.000 1.162 104 L CB -0.689 41.397 42.059 0.045 0.000 1.375 104 L HN 0.508 nan 8.230 nan 0.000 0.420 105 Q N 0.000 119.819 119.800 0.032 0.000 2.315 105 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 105 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 105 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481