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 2ii7_1_F DATA FIRST_RESID 2 DATA SEQUENCE LSIGRTCWAI AEGYIPPXXX XXXXXXXXXE TVCILNAGDE DAHVEITIYY DATA SEQUENCE SDKEPVGPYR LTVPARRTKH VRFNDLNDPA PIPHDTDFAS VIQSNVPIVV DATA SEQUENCE QHT 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.878 176.870 0.013 0.000 1.165 2 L CA 0.000 54.846 54.840 0.010 0.000 0.813 2 L CB 0.000 42.063 42.059 0.007 0.000 0.961 3 S N -0.493 115.218 115.700 0.018 0.000 2.521 3 S HA 0.900 5.371 4.470 0.000 0.000 0.295 3 S C -0.503 174.118 174.600 0.035 0.000 1.098 3 S CA -0.630 57.585 58.200 0.025 0.000 0.999 3 S CB 2.185 65.399 63.200 0.024 0.000 1.034 3 S HN 0.137 nan 8.310 nan 0.000 0.483 4 I N 1.725 122.324 120.570 0.049 0.000 2.740 4 I HA 0.826 4.996 4.170 0.000 0.000 0.303 4 I C 0.866 177.049 176.117 0.111 0.000 1.044 4 I CA -0.404 60.936 61.300 0.067 0.000 1.064 4 I CB 1.645 39.681 38.000 0.060 0.000 1.249 4 I HN 1.193 nan 8.210 nan 0.000 0.433 5 G N 3.546 112.435 108.800 0.148 0.000 2.587 5 G HA2 -0.082 3.878 3.960 0.000 0.000 0.212 5 G HA3 -0.082 3.878 3.960 0.000 0.000 0.212 5 G C -0.902 174.108 174.900 0.183 0.000 1.327 5 G CA -0.386 44.879 45.100 0.275 0.000 0.898 5 G HN 0.983 nan 8.290 nan 0.000 0.551 6 R N -2.250 118.404 120.500 0.256 0.000 2.817 6 R HA 0.743 5.083 4.340 0.000 0.000 0.268 6 R C 0.901 177.287 176.300 0.144 0.000 1.027 6 R CA 0.058 56.180 56.100 0.036 0.000 0.928 6 R CB 0.921 31.058 30.300 -0.271 0.000 1.228 6 R HN 1.186 nan 8.270 nan 0.000 0.469 7 T N -3.248 111.331 114.554 0.041 0.000 3.129 7 T HA 0.130 4.480 4.350 0.000 0.000 0.251 7 T C 0.490 175.248 174.700 0.096 0.000 1.117 7 T CA -0.125 62.031 62.100 0.094 0.000 1.034 7 T CB -0.490 68.409 68.868 0.052 0.000 0.968 7 T HN 0.468 nan 8.240 nan 0.000 0.526 8 C N 0.827 120.101 119.300 -0.043 0.000 2.686 8 C HA 0.760 5.221 4.460 0.000 0.000 0.318 8 C C -2.115 172.721 174.990 -0.257 0.000 1.160 8 C CA -1.231 57.772 59.018 -0.025 0.000 1.396 8 C CB 0.261 27.972 27.740 -0.050 0.000 1.924 8 C HN 0.635 nan 8.230 nan 0.000 0.471 9 W N 3.511 124.824 121.300 0.022 0.000 3.127 9 W HA 0.705 5.365 4.660 0.001 0.000 0.330 9 W C -0.328 176.200 176.519 0.015 0.000 1.187 9 W CA -0.225 57.129 57.345 0.015 0.000 1.198 9 W CB 1.833 31.304 29.460 0.018 0.000 1.408 9 W HN 0.962 nan 8.180 nan 0.000 0.529 10 A N 2.833 125.781 122.820 0.213 0.000 2.414 10 A HA 0.929 5.249 4.320 0.000 0.000 0.306 10 A C -1.476 176.164 177.584 0.094 0.000 1.054 10 A CA -0.770 51.330 52.037 0.106 0.000 0.724 10 A CB 1.002 20.005 19.000 0.004 0.000 1.267 10 A HN 0.601 nan 8.150 nan 0.000 0.418 11 I N 2.146 122.736 120.570 0.034 0.000 2.439 11 I HA 0.367 4.538 4.170 0.000 0.000 0.283 11 I C 1.066 177.112 176.117 -0.119 0.000 1.023 11 I CA -0.556 60.727 61.300 -0.030 0.000 1.100 11 I CB 2.035 39.985 38.000 -0.083 0.000 1.238 11 I HN 0.783 nan 8.210 nan 0.000 0.445 12 A N 4.254 127.013 122.820 -0.101 0.000 2.067 12 A HA -0.012 4.308 4.320 0.000 0.000 0.217 12 A C 0.946 178.417 177.584 -0.188 0.000 1.156 12 A CA 1.022 52.981 52.037 -0.130 0.000 0.683 12 A CB -0.104 18.846 19.000 -0.083 0.000 0.808 12 A HN 0.690 nan 8.150 nan 0.000 0.455 13 E N -0.581 119.492 120.200 -0.211 0.000 2.214 13 E HA 0.562 4.912 4.350 0.000 0.000 0.274 13 E C -0.274 175.966 176.600 -0.601 0.000 0.977 13 E CA 0.096 56.336 56.400 -0.267 0.000 0.827 13 E CB 1.381 31.048 29.700 -0.056 0.000 1.130 13 E HN 0.332 nan 8.360 nan 0.000 0.394 14 G N 2.420 110.761 108.800 -0.764 0.000 2.682 14 G HA2 0.453 4.413 3.960 0.000 0.000 0.300 14 G HA3 0.453 4.413 3.960 0.000 0.000 0.300 14 G C -2.234 172.134 174.900 -0.885 0.000 1.396 14 G CA -0.586 43.521 45.100 -1.656 0.000 1.104 14 G HN 0.401 nan 8.290 nan 0.000 0.587 15 Y N 2.271 122.352 120.300 -0.365 0.000 2.337 15 Y HA 0.507 5.057 4.550 0.000 0.000 0.318 15 Y C -1.472 174.529 175.900 0.169 0.000 1.258 15 Y CA -1.055 57.105 58.100 0.101 0.000 1.132 15 Y CB 1.216 39.673 38.460 -0.005 0.000 1.307 15 Y HN 0.585 nan 8.280 nan 0.000 0.428 16 I N 8.961 129.284 120.570 -0.411 0.000 2.359 16 I HA 0.389 4.559 4.170 0.000 0.000 0.284 16 I C -2.464 173.221 176.117 -0.721 0.000 1.018 16 I CA -2.015 59.015 61.300 -0.449 0.000 1.173 16 I CB 1.417 39.100 38.000 -0.529 0.000 1.326 16 I HN 0.378 nan 8.210 nan 0.000 0.462 17 P HA 0.242 nan 4.420 nan 0.000 0.272 17 P C -2.233 175.017 177.300 -0.083 0.000 1.230 17 P CA -0.776 62.205 63.100 -0.199 0.000 0.788 17 P CB -0.122 31.644 31.700 0.110 0.000 0.949 32 T N 1.200 115.871 114.554 0.195 0.000 2.893 32 T HA 0.450 4.800 4.350 0.000 0.000 0.291 32 T C -0.801 173.859 174.700 -0.066 0.000 1.028 32 T CA -0.606 61.499 62.100 0.008 0.000 0.995 32 T CB 1.647 70.513 68.868 -0.005 0.000 1.051 32 T HN 0.123 nan 8.240 nan 0.000 0.470 33 V N 2.177 121.923 119.914 -0.279 0.000 2.328 33 V HA 0.275 4.396 4.120 0.000 0.000 0.278 33 V C -0.069 175.850 176.094 -0.291 0.000 1.021 33 V CA -0.771 61.361 62.300 -0.280 0.000 0.838 33 V CB 0.618 32.183 31.823 -0.431 0.000 0.999 33 V HN 1.061 nan 8.190 nan 0.000 0.447 34 C N 7.135 126.238 119.300 -0.327 0.000 2.285 34 C HA 0.621 5.081 4.460 0.000 0.000 0.335 34 C C 0.315 175.120 174.990 -0.308 0.000 1.267 34 C CA -0.738 58.006 59.018 -0.457 0.000 1.762 34 C CB -0.826 26.552 27.740 -0.603 0.000 2.365 34 C HN 0.675 nan 8.230 nan 0.000 0.527 35 I N 3.746 124.187 120.570 -0.215 0.000 2.603 35 I HA 0.610 4.780 4.170 0.000 0.000 0.300 35 I C -0.509 175.542 176.117 -0.109 0.000 1.017 35 I CA -0.684 60.503 61.300 -0.187 0.000 1.098 35 I CB 1.718 39.634 38.000 -0.142 0.000 1.279 35 I HN 0.389 nan 8.210 nan 0.000 0.437 36 L N 4.990 126.144 121.223 -0.115 0.000 2.408 36 L HA 0.478 4.818 4.340 0.000 0.000 0.268 36 L C -1.108 175.739 176.870 -0.038 0.000 0.986 36 L CA -0.133 54.673 54.840 -0.057 0.000 0.820 36 L CB 1.836 43.862 42.059 -0.055 0.000 1.303 36 L HN 0.668 nan 8.230 nan 0.000 0.411 37 N N 3.647 122.338 118.700 -0.014 0.000 2.682 37 N HA 0.494 5.234 4.740 0.000 0.000 0.252 37 N C -0.012 175.499 175.510 0.002 0.000 1.081 37 N CA 0.163 53.211 53.050 -0.003 0.000 0.844 37 N CB 1.460 39.945 38.487 -0.003 0.000 1.167 37 N HN 0.852 nan 8.380 nan 0.000 0.523 38 A N 2.094 124.919 122.820 0.008 0.000 2.259 38 A HA 0.273 4.593 4.320 0.000 0.000 0.208 38 A C 1.018 178.607 177.584 0.009 0.000 1.201 38 A CA -0.055 51.987 52.037 0.009 0.000 0.824 38 A CB -0.148 18.860 19.000 0.013 0.000 0.838 38 A HN 0.588 nan 8.150 nan 0.000 0.485 39 G N -1.439 107.365 108.800 0.007 0.000 2.535 39 G HA2 0.395 4.355 3.960 0.000 0.000 0.303 39 G HA3 0.395 4.355 3.960 0.000 0.000 0.303 39 G C -0.170 174.729 174.900 -0.002 0.000 1.237 39 G CA -0.238 44.865 45.100 0.004 0.000 0.986 39 G HN 0.133 nan 8.290 nan 0.000 0.494 40 D N -1.043 119.355 120.400 -0.004 0.000 2.339 40 D HA 0.068 4.709 4.640 0.000 0.000 0.217 40 D C 0.440 176.733 176.300 -0.012 0.000 1.050 40 D CA 0.476 54.473 54.000 -0.005 0.000 0.856 40 D CB 0.840 41.639 40.800 -0.002 0.000 0.922 40 D HN 0.527 nan 8.370 nan 0.000 0.518 41 E N 1.232 121.419 120.200 -0.022 0.000 2.222 41 E HA 0.148 4.499 4.350 0.000 0.000 0.267 41 E C -0.971 175.590 176.600 -0.065 0.000 0.884 41 E CA -0.775 55.600 56.400 -0.042 0.000 0.764 41 E CB 1.443 31.112 29.700 -0.052 0.000 1.169 41 E HN -0.259 nan 8.360 nan 0.000 0.413 42 D N 1.912 122.266 120.400 -0.077 0.000 2.472 42 D HA 0.139 4.779 4.640 0.000 0.000 0.237 42 D C -0.692 175.488 176.300 -0.201 0.000 1.141 42 D CA 0.478 54.426 54.000 -0.087 0.000 0.875 42 D CB 1.033 41.816 40.800 -0.027 0.000 1.192 42 D HN 0.442 nan 8.370 nan 0.000 0.450 43 A N 2.911 125.669 122.820 -0.104 0.000 2.249 43 A HA 0.292 4.613 4.320 0.000 0.000 0.314 43 A C -0.650 176.939 177.584 0.008 0.000 1.290 43 A CA -0.561 51.419 52.037 -0.094 0.000 0.893 43 A CB 0.087 19.078 19.000 -0.015 0.000 1.165 43 A HN 0.637 nan 8.150 nan 0.000 0.530 44 H N 2.017 121.107 119.070 0.033 0.000 2.872 44 H HA 0.354 4.910 4.556 0.000 0.000 0.273 44 H C -0.347 175.008 175.328 0.045 0.000 1.205 44 H CA -0.685 55.384 56.048 0.034 0.000 1.342 44 H CB 0.749 30.530 29.762 0.032 0.000 1.469 44 H HN 0.401 nan 8.280 nan 0.000 0.487 45 V N 3.814 123.822 119.914 0.157 0.000 2.607 45 V HA 0.086 4.206 4.120 0.000 0.000 0.289 45 V C 0.372 176.537 176.094 0.118 0.000 1.053 45 V CA -0.288 62.082 62.300 0.116 0.000 0.996 45 V CB 1.385 33.255 31.823 0.078 0.000 0.995 45 V HN 0.814 nan 8.190 nan 0.000 0.476 46 E N 4.487 124.760 120.200 0.122 0.000 2.244 46 E HA 0.510 4.860 4.350 0.000 0.000 0.260 46 E C -1.236 175.455 176.600 0.151 0.000 0.884 46 E CA -0.427 56.053 56.400 0.132 0.000 0.777 46 E CB 2.387 32.157 29.700 0.117 0.000 1.197 46 E HN 0.524 nan 8.360 nan 0.000 0.416 47 I N 2.087 122.765 120.570 0.181 0.000 2.412 47 I HA 0.296 4.466 4.170 0.000 0.000 0.296 47 I C -0.104 176.145 176.117 0.220 0.000 0.987 47 I CA -0.423 60.981 61.300 0.174 0.000 1.180 47 I CB 1.876 39.939 38.000 0.104 0.000 1.340 47 I HN 0.317 nan 8.210 nan 0.000 0.455 48 T N 6.340 121.004 114.554 0.182 0.000 2.824 48 T HA 0.522 4.872 4.350 0.000 0.000 0.282 48 T C -0.241 174.495 174.700 0.060 0.000 0.993 48 T CA -0.437 61.736 62.100 0.122 0.000 0.967 48 T CB 1.426 70.341 68.868 0.079 0.000 0.960 48 T HN 0.160 nan 8.240 nan 0.000 0.441 49 I N 3.510 124.041 120.570 -0.064 0.000 2.336 49 I HA 0.401 4.571 4.170 0.000 0.000 0.292 49 I C -0.617 175.282 176.117 -0.364 0.000 0.991 49 I CA -0.904 60.301 61.300 -0.158 0.000 1.227 49 I CB 0.792 38.622 38.000 -0.283 0.000 1.366 49 I HN 0.620 nan 8.210 nan 0.000 0.466 50 Y N 5.566 125.675 120.300 -0.319 0.000 2.487 50 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 50 Y C -0.284 175.299 175.900 -0.529 0.000 1.076 50 Y CA -0.372 57.562 58.100 -0.277 0.000 1.115 50 Y CB 1.600 39.999 38.460 -0.101 0.000 1.235 50 Y HN 0.350 nan 8.280 nan 0.000 0.468 51 Y N -1.257 119.181 120.300 0.231 0.000 2.693 51 Y HA 0.286 4.837 4.550 0.000 0.000 0.331 51 Y C 1.063 177.044 175.900 0.136 0.000 1.092 51 Y CA -0.817 57.382 58.100 0.165 0.000 1.131 51 Y CB 1.609 40.134 38.460 0.108 0.000 1.318 51 Y HN 0.517 nan 8.280 nan 0.000 0.510 52 S N -1.732 114.140 115.700 0.286 0.000 2.503 52 S HA -0.011 4.460 4.470 0.000 0.000 0.217 52 S C 0.287 174.971 174.600 0.140 0.000 0.999 52 S CA 1.023 59.325 58.200 0.169 0.000 0.914 52 S CB -0.219 63.060 63.200 0.132 0.000 0.782 52 S HN 0.777 nan 8.310 nan 0.000 0.520 53 D N 0.811 121.302 120.400 0.153 0.000 2.448 53 D HA 0.158 4.798 4.640 0.000 0.000 0.256 53 D C 0.405 176.758 176.300 0.088 0.000 1.108 53 D CA -0.081 53.978 54.000 0.097 0.000 0.848 53 D CB -0.092 40.747 40.800 0.064 0.000 1.281 53 D HN 0.566 nan 8.370 nan 0.000 0.509 54 K N 0.143 120.613 120.400 0.117 0.000 2.295 54 K HA 0.462 4.782 4.320 0.000 0.000 0.239 54 K C -0.111 176.582 176.600 0.155 0.000 0.991 54 K CA -0.897 55.443 56.287 0.089 0.000 0.845 54 K CB 1.827 34.327 32.500 -0.000 0.000 1.197 54 K HN -0.281 nan 8.250 nan 0.000 0.441 55 E N 1.194 121.457 120.200 0.106 0.000 2.425 55 E HA 0.110 4.461 4.350 0.000 0.000 0.258 55 E C -2.109 174.559 176.600 0.114 0.000 1.151 55 E CA -1.450 55.009 56.400 0.098 0.000 0.958 55 E CB -0.060 29.672 29.700 0.053 0.000 0.968 55 E HN 0.436 nan 8.360 nan 0.000 0.451 56 P HA 0.018 nan 4.420 nan 0.000 0.269 56 P C -0.704 176.571 177.300 -0.041 0.000 1.209 56 P CA -0.043 62.934 63.100 -0.205 0.000 0.776 56 P CB 0.484 31.832 31.700 -0.586 0.000 0.876 57 V N 3.486 123.425 119.914 0.043 0.000 2.383 57 V HA 0.365 4.485 4.120 0.000 0.000 0.275 57 V C 1.327 177.494 176.094 0.122 0.000 1.036 57 V CA -0.193 62.194 62.300 0.146 0.000 0.889 57 V CB 0.371 32.395 31.823 0.336 0.000 0.985 57 V HN 0.885 nan 8.190 nan 0.000 0.459 58 G N 7.269 116.077 108.800 0.014 0.000 4.109 58 G HA2 -0.092 3.868 3.960 0.000 0.000 0.496 58 G HA3 -0.092 3.868 3.960 0.000 0.000 0.496 58 G C -2.506 172.403 174.900 0.014 0.000 1.341 58 G CA -0.502 44.582 45.100 -0.027 0.000 0.997 58 G HN 0.621 nan 8.290 nan 0.000 0.679 59 P HA 0.165 nan 4.420 nan 0.000 0.271 59 P C -0.908 176.404 177.300 0.020 0.000 1.233 59 P CA 0.179 63.318 63.100 0.065 0.000 0.764 59 P CB 0.207 31.927 31.700 0.033 0.000 0.825 60 Y N 3.262 123.580 120.300 0.030 0.000 2.518 60 Y HA 0.276 4.826 4.550 0.000 0.000 0.344 60 Y C 1.388 177.305 175.900 0.028 0.000 0.982 60 Y CA -0.143 57.974 58.100 0.030 0.000 1.234 60 Y CB 0.460 38.946 38.460 0.044 0.000 1.114 60 Y HN 0.135 nan 8.280 nan 0.000 0.515 61 R N 3.810 124.372 120.500 0.103 0.000 2.615 61 R HA 0.724 5.064 4.340 0.000 0.000 0.270 61 R C -0.825 175.520 176.300 0.075 0.000 1.081 61 R CA -0.723 55.422 56.100 0.074 0.000 1.154 61 R CB 1.171 31.483 30.300 0.020 0.000 1.063 61 R HN 0.756 nan 8.270 nan 0.000 0.519 62 L N -0.892 120.371 121.223 0.066 0.000 2.845 62 L HA 0.324 4.664 4.340 0.000 0.000 0.256 62 L C -1.759 175.157 176.870 0.075 0.000 0.968 62 L CA -0.543 54.332 54.840 0.059 0.000 0.944 62 L CB 2.618 44.712 42.059 0.058 0.000 1.494 62 L HN 0.581 nan 8.230 nan 0.000 0.419 63 T N 2.238 116.835 114.554 0.072 0.000 2.863 63 T HA 0.673 5.024 4.350 0.000 0.000 0.285 63 T C -0.990 173.753 174.700 0.072 0.000 1.009 63 T CA -0.438 61.729 62.100 0.112 0.000 0.989 63 T CB 2.132 71.085 68.868 0.141 0.000 1.004 63 T HN 0.401 nan 8.240 nan 0.000 0.455 64 V N 4.665 124.619 119.914 0.066 0.000 2.349 64 V HA 0.336 4.456 4.120 0.000 0.000 0.284 64 V C -2.420 173.690 176.094 0.027 0.000 1.014 64 V CA -2.163 60.157 62.300 0.033 0.000 0.826 64 V CB 1.151 32.982 31.823 0.014 0.000 1.009 64 V HN 0.683 nan 8.190 nan 0.000 0.431 65 P HA 0.075 nan 4.420 nan 0.000 0.266 65 P C 0.080 177.384 177.300 0.007 0.000 1.193 65 P CA 0.268 63.379 63.100 0.019 0.000 0.770 65 P CB 0.519 32.230 31.700 0.019 0.000 0.836 66 A N 3.685 126.505 122.820 0.001 0.000 2.531 66 A HA 0.022 4.342 4.320 0.000 0.000 0.236 66 A C 0.604 178.188 177.584 0.000 0.000 1.062 66 A CA 0.073 52.108 52.037 -0.004 0.000 0.760 66 A CB -0.761 18.236 19.000 -0.005 0.000 0.995 66 A HN 0.676 nan 8.150 nan 0.000 0.501 67 R N -0.174 120.326 120.500 0.000 0.000 3.333 67 R HA -0.158 4.182 4.340 0.000 0.000 0.256 67 R C -0.330 175.971 176.300 0.002 0.000 1.010 67 R CA 1.070 57.172 56.100 0.002 0.000 0.680 67 R CB -1.291 29.011 30.300 0.002 0.000 1.102 67 R HN 0.736 nan 8.270 nan 0.000 0.440 68 R N -1.104 119.398 120.500 0.002 0.000 2.764 68 R HA 0.481 4.821 4.340 0.000 0.000 0.270 68 R C -0.142 176.162 176.300 0.006 0.000 1.014 68 R CA -0.694 55.408 56.100 0.003 0.000 0.904 68 R CB 1.960 32.263 30.300 0.004 0.000 1.236 68 R HN 0.066 nan 8.270 nan 0.000 0.466 69 T N -0.105 114.457 114.554 0.013 0.000 2.927 69 T HA 0.627 4.977 4.350 0.000 0.000 0.286 69 T C -1.326 173.403 174.700 0.049 0.000 1.040 69 T CA -0.600 61.519 62.100 0.032 0.000 1.010 69 T CB 1.269 70.173 68.868 0.059 0.000 1.177 69 T HN 0.522 nan 8.240 nan 0.000 0.546 70 K N 1.873 122.333 120.400 0.100 0.000 2.582 70 K HA 0.306 4.626 4.320 0.000 0.000 0.259 70 K C -1.906 174.804 176.600 0.182 0.000 0.973 70 K CA -0.611 55.742 56.287 0.109 0.000 0.880 70 K CB 0.538 33.059 32.500 0.034 0.000 1.310 70 K HN 0.687 nan 8.250 nan 0.000 0.443 71 H N 1.054 120.087 119.070 -0.063 0.000 2.487 71 H HA 0.426 4.982 4.556 0.000 0.000 0.333 71 H C -0.709 174.565 175.328 -0.090 0.000 1.114 71 H CA -0.495 55.508 56.048 -0.076 0.000 1.310 71 H CB 1.657 31.386 29.762 -0.055 0.000 1.462 71 H HN 0.162 nan 8.280 nan 0.000 0.516 72 V N 4.523 124.402 119.914 -0.058 0.000 2.419 72 V HA 0.293 4.414 4.120 0.000 0.000 0.287 72 V C 0.057 176.029 176.094 -0.202 0.000 1.017 72 V CA -0.848 61.376 62.300 -0.126 0.000 0.844 72 V CB 0.990 32.696 31.823 -0.194 0.000 1.011 72 V HN 0.686 nan 8.190 nan 0.000 0.429 73 R N 3.102 123.545 120.500 -0.095 0.000 2.389 73 R HA 0.298 4.638 4.340 0.000 0.000 0.295 73 R C 0.540 176.800 176.300 -0.066 0.000 1.075 73 R CA -0.211 55.857 56.100 -0.053 0.000 1.005 73 R CB 0.552 30.864 30.300 0.019 0.000 0.987 73 R HN 0.594 nan 8.270 nan 0.000 0.452 74 F N 1.380 121.342 119.950 0.019 0.000 2.216 74 F HA -0.247 4.281 4.527 0.000 0.000 0.300 74 F C 2.333 178.101 175.800 -0.053 0.000 1.085 74 F CA 1.338 59.327 58.000 -0.018 0.000 1.326 74 F CB -0.256 38.789 39.000 0.075 0.000 1.027 74 F HN 0.625 nan 8.300 nan 0.000 0.497 75 N N 0.691 119.481 118.700 0.150 0.000 2.166 75 N HA -0.179 4.561 4.740 0.000 0.000 0.186 75 N C 1.058 176.630 175.510 0.103 0.000 1.019 75 N CA 1.608 54.716 53.050 0.097 0.000 0.856 75 N CB -0.285 38.236 38.487 0.057 0.000 0.993 75 N HN 0.195 nan 8.380 nan 0.000 0.426 76 D N 0.072 120.516 120.400 0.074 0.000 2.348 76 D HA -0.001 4.640 4.640 0.000 0.000 0.216 76 D C 0.037 176.384 176.300 0.078 0.000 0.970 76 D CA 0.095 54.133 54.000 0.063 0.000 0.889 76 D CB -0.030 40.793 40.800 0.037 0.000 0.912 76 D HN 0.164 nan 8.370 nan 0.000 0.524 77 L N 1.330 122.607 121.223 0.091 0.000 2.416 77 L HA 0.147 4.487 4.340 0.000 0.000 0.272 77 L C 1.084 178.079 176.870 0.209 0.000 1.161 77 L CA 0.485 55.420 54.840 0.158 0.000 0.845 77 L CB 0.636 42.734 42.059 0.065 0.000 1.119 77 L HN 0.053 nan 8.230 nan 0.000 0.464 78 N N -0.704 118.137 118.700 0.235 0.000 2.026 78 N HA 0.084 4.824 4.740 0.000 0.000 0.239 78 N C -0.682 174.871 175.510 0.072 0.000 1.283 78 N CA -0.380 52.758 53.050 0.147 0.000 0.816 78 N CB 0.202 38.735 38.487 0.076 0.000 1.263 78 N HN 0.409 nan 8.380 nan 0.000 0.470 79 D N 0.455 120.867 120.400 0.019 0.000 2.308 79 D HA 0.424 5.064 4.640 0.000 0.000 0.242 79 D C -1.921 174.084 176.300 -0.490 0.000 1.059 79 D CA -2.276 51.635 54.000 -0.147 0.000 0.830 79 D CB 2.264 43.016 40.800 -0.080 0.000 1.161 79 D HN -0.176 nan 8.370 nan 0.000 0.494 80 P HA 0.049 nan 4.420 nan 0.000 0.216 80 P C -0.621 176.559 177.300 -0.200 0.000 1.150 80 P CA 1.038 63.924 63.100 -0.357 0.000 0.837 80 P CB 0.322 31.807 31.700 -0.358 0.000 0.786 81 A N -2.923 119.801 122.820 -0.160 0.000 2.612 81 A HA 0.620 4.941 4.320 0.000 0.000 0.293 81 A C -3.046 174.636 177.584 0.164 0.000 1.075 81 A CA -1.570 50.475 52.037 0.013 0.000 0.680 81 A CB 0.518 19.524 19.000 0.009 0.000 1.279 81 A HN -0.254 nan 8.150 nan 0.000 0.411 82 P HA 0.462 nan 4.420 nan 0.000 0.274 82 P C -0.771 176.583 177.300 0.090 0.000 1.231 82 P CA -0.152 63.014 63.100 0.109 0.000 0.790 82 P CB 0.378 32.103 31.700 0.041 0.000 0.951 83 I N 4.434 125.038 120.570 0.056 0.000 2.352 83 I HA 0.208 4.378 4.170 0.000 0.000 0.290 83 I C -1.963 174.169 176.117 0.025 0.000 1.036 83 I CA -2.188 59.092 61.300 -0.033 0.000 1.336 83 I CB -0.176 37.619 38.000 -0.342 0.000 1.407 83 I HN 0.217 nan 8.210 nan 0.000 0.497 84 P HA -0.013 nan 4.420 nan 0.000 0.261 84 P C -0.341 177.019 177.300 0.099 0.000 1.183 84 P CA 0.422 63.523 63.100 0.001 0.000 0.761 84 P CB 0.105 31.757 31.700 -0.080 0.000 0.785 85 H N 1.948 120.963 119.070 -0.091 0.000 2.660 85 H HA -0.009 4.547 4.556 0.000 0.000 0.374 85 H C 0.807 176.063 175.328 -0.121 0.000 1.291 85 H CA -0.530 55.443 56.048 -0.126 0.000 1.437 85 H CB 0.401 30.102 29.762 -0.101 0.000 1.509 85 H HN 0.565 nan 8.280 nan 0.000 0.614 86 D N 0.797 121.115 120.400 -0.138 0.000 2.686 86 D HA -0.167 4.473 4.640 0.000 0.000 0.235 86 D C -1.086 175.300 176.300 0.144 0.000 1.160 86 D CA 0.754 54.718 54.000 -0.060 0.000 0.645 86 D CB -0.817 40.038 40.800 0.092 0.000 1.039 86 D HN 0.525 nan 8.370 nan 0.000 0.423 87 T N 1.436 116.068 114.554 0.131 0.000 2.991 87 T HA 0.188 4.538 4.350 0.000 0.000 0.303 87 T C -0.696 174.296 174.700 0.486 0.000 1.015 87 T CA -0.864 61.413 62.100 0.294 0.000 1.007 87 T CB 1.874 70.871 68.868 0.214 0.000 1.034 87 T HN -0.066 nan 8.240 nan 0.000 0.446 88 D N 3.324 123.989 120.400 0.442 0.000 2.348 88 D HA 0.439 5.079 4.640 0.000 0.000 0.253 88 D C -0.144 176.357 176.300 0.335 0.000 1.161 88 D CA 0.258 54.464 54.000 0.343 0.000 0.876 88 D CB 0.591 41.486 40.800 0.158 0.000 1.160 88 D HN 0.451 nan 8.370 nan 0.000 0.459 89 F N 0.248 120.203 119.950 0.009 0.000 2.706 89 F HA 0.852 5.379 4.527 0.000 0.000 0.328 89 F C -1.140 174.527 175.800 -0.221 0.000 1.123 89 F CA -1.314 56.583 58.000 -0.171 0.000 0.978 89 F CB 1.012 39.799 39.000 -0.355 0.000 1.404 89 F HN 0.288 nan 8.300 nan 0.000 0.497 90 A N 0.452 123.164 122.820 -0.180 0.000 2.569 90 A HA 0.919 5.239 4.320 0.000 0.000 0.290 90 A C -1.125 176.459 177.584 -0.001 0.000 1.136 90 A CA -0.177 51.723 52.037 -0.228 0.000 0.710 90 A CB 1.293 20.204 19.000 -0.148 0.000 1.303 90 A HN 1.712 nan 8.150 nan 0.000 0.413 91 S N -1.165 114.545 115.700 0.015 0.000 2.607 91 S HA 0.787 5.257 4.470 0.000 0.000 0.273 91 S C -1.453 173.256 174.600 0.182 0.000 1.148 91 S CA -0.652 57.659 58.200 0.185 0.000 0.833 91 S CB 1.398 64.744 63.200 0.243 0.000 1.130 91 S HN 1.354 nan 8.310 nan 0.000 0.470 92 V N 1.594 121.663 119.914 0.259 0.000 2.577 92 V HA 0.534 4.654 4.120 0.000 0.000 0.303 92 V C -1.425 174.798 176.094 0.214 0.000 1.042 92 V CA -0.525 61.907 62.300 0.219 0.000 0.872 92 V CB 1.372 33.349 31.823 0.257 0.000 0.998 92 V HN 0.847 nan 8.190 nan 0.000 0.423 93 I N 4.768 125.468 120.570 0.216 0.000 2.355 93 I HA 0.500 4.670 4.170 0.000 0.000 0.288 93 I C 0.137 176.390 176.117 0.227 0.000 0.999 93 I CA 0.043 61.464 61.300 0.201 0.000 1.163 93 I CB 1.536 39.638 38.000 0.169 0.000 1.316 93 I HN 0.597 nan 8.210 nan 0.000 0.454 94 Q N 3.658 123.564 119.800 0.177 0.000 2.348 94 Q HA 0.808 5.148 4.340 0.000 0.000 0.271 94 Q C -0.745 175.340 176.000 0.142 0.000 1.067 94 Q CA -0.905 54.993 55.803 0.159 0.000 0.839 94 Q CB 2.845 31.658 28.738 0.125 0.000 1.354 94 Q HN 0.630 nan 8.270 nan 0.000 0.447 95 S N 0.141 115.920 115.700 0.132 0.000 2.588 95 S HA 0.249 4.719 4.470 0.000 0.000 0.275 95 S C 0.169 174.816 174.600 0.078 0.000 1.130 95 S CA -0.688 57.575 58.200 0.106 0.000 0.855 95 S CB 0.987 64.253 63.200 0.110 0.000 1.116 95 S HN 0.815 nan 8.310 nan 0.000 0.472 96 N N 1.428 120.159 118.700 0.052 0.000 2.409 96 N HA -0.033 4.707 4.740 0.000 0.000 0.179 96 N C 0.698 176.214 175.510 0.010 0.000 1.032 96 N CA 1.258 54.325 53.050 0.027 0.000 0.898 96 N CB -0.547 37.941 38.487 0.002 0.000 0.971 96 N HN 0.607 nan 8.380 nan 0.000 0.441 97 V N -3.652 116.267 119.914 0.008 0.000 3.001 97 V HA 0.634 4.755 4.120 0.000 0.000 0.314 97 V C -3.039 173.086 176.094 0.050 0.000 1.099 97 V CA -2.769 59.538 62.300 0.012 0.000 0.989 97 V CB 1.687 33.500 31.823 -0.017 0.000 1.040 97 V HN -0.260 nan 8.190 nan 0.000 0.434 98 P HA 0.367 nan 4.420 nan 0.000 0.264 98 P C -0.421 176.953 177.300 0.122 0.000 1.193 98 P CA 0.415 63.577 63.100 0.105 0.000 0.763 98 P CB 0.169 31.916 31.700 0.079 0.000 0.810 99 I N -0.740 119.954 120.570 0.207 0.000 3.174 99 I HA 0.672 4.843 4.170 0.000 0.000 0.313 99 I C -1.305 174.913 176.117 0.168 0.000 1.155 99 I CA -1.501 59.875 61.300 0.127 0.000 0.977 99 I CB 2.390 40.419 38.000 0.049 0.000 1.248 99 I HN -0.121 nan 8.210 nan 0.000 0.453 100 V N 3.587 123.463 119.914 -0.063 0.000 2.417 100 V HA 0.527 4.647 4.120 0.000 0.000 0.291 100 V C -0.048 175.652 176.094 -0.658 0.000 1.024 100 V CA -0.541 61.606 62.300 -0.255 0.000 0.861 100 V CB 1.557 33.326 31.823 -0.091 0.000 0.985 100 V HN 0.543 nan 8.190 nan 0.000 0.436 101 V N 4.628 123.673 119.914 -1.448 0.000 2.715 101 V HA 0.642 4.762 4.120 0.000 0.000 0.310 101 V C -0.417 175.242 176.094 -0.724 0.000 1.054 101 V CA -0.552 61.097 62.300 -1.085 0.000 0.928 101 V CB 1.858 32.907 31.823 -1.290 0.000 1.007 101 V HN 0.951 nan 8.190 nan 0.000 0.437 102 Q N 2.225 121.799 119.800 -0.378 0.000 2.268 102 Q HA 0.349 4.689 4.340 0.000 0.000 0.266 102 Q C -1.252 174.703 176.000 -0.075 0.000 1.006 102 Q CA -0.609 55.081 55.803 -0.188 0.000 0.824 102 Q CB 1.746 30.382 28.738 -0.171 0.000 1.306 102 Q HN 1.011 nan 8.270 nan 0.000 0.424 103 H N 2.664 121.679 119.070 -0.092 0.000 2.582 103 H HA 0.535 5.091 4.556 0.000 0.000 0.345 103 H C -1.038 174.265 175.328 -0.042 0.000 1.104 103 H CA 0.207 56.233 56.048 -0.038 0.000 1.390 103 H CB 1.123 30.896 29.762 0.018 0.000 1.461 103 H HN 0.720 nan 8.280 nan 0.000 0.551 104 T N 0.000 114.575 114.554 0.035 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 104 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658