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 1nch_1_B DATA FIRST_RESID 1 DATA SEQUENCE DWVIPPINLP ENSRGPFPQE LVRIRSGRDK NLSLRYSVTG PGADQPPTGI DATA SEQUENCE FIINPISGQL SVTKPLDREL IARFHLRAHA VDINGNQVEN PIDIVINVID 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 0.000 176.186 176.300 -0.190 0.000 2.045 1 D CA 0.000 53.877 54.000 -0.205 0.000 0.868 1 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 2 W N 0.762 122.050 121.300 -0.021 0.000 2.223 2 W HA 0.387 5.047 4.660 0.000 0.000 0.334 2 W C 0.084 176.585 176.519 -0.030 0.000 1.334 2 W CA -0.476 56.855 57.345 -0.023 0.000 1.246 2 W CB 0.532 29.980 29.460 -0.020 0.000 1.184 2 W HN 0.044 nan 8.180 nan 0.000 0.563 3 V N 6.160 126.221 119.914 0.244 0.000 2.407 3 V HA 0.188 4.308 4.120 0.000 0.000 0.278 3 V C 0.500 176.646 176.094 0.086 0.000 1.037 3 V CA -0.991 61.375 62.300 0.110 0.000 0.900 3 V CB 0.644 32.504 31.823 0.063 0.000 0.983 3 V HN 0.304 nan 8.190 nan 0.000 0.459 4 I N 7.352 127.943 120.570 0.035 0.000 2.556 4 I HA 0.178 4.348 4.170 0.000 0.000 0.284 4 I C -1.937 174.176 176.117 -0.008 0.000 1.114 4 I CA -1.398 59.906 61.300 0.005 0.000 1.418 4 I CB 0.863 38.853 38.000 -0.018 0.000 1.394 4 I HN 0.438 nan 8.210 nan 0.000 0.552 5 P HA 0.113 nan 4.420 nan 0.000 0.267 5 P C -2.249 175.040 177.300 -0.018 0.000 1.205 5 P CA -0.734 62.359 63.100 -0.010 0.000 0.765 5 P CB -0.179 31.513 31.700 -0.013 0.000 0.828 6 P HA 0.139 nan 4.420 nan 0.000 0.271 6 P C -0.607 176.690 177.300 -0.006 0.000 1.244 6 P CA 0.139 63.232 63.100 -0.012 0.000 0.793 6 P CB 0.512 32.216 31.700 0.006 0.000 0.984 7 I N 1.152 121.720 120.570 -0.004 0.000 2.474 7 I HA 0.280 4.450 4.170 0.000 0.000 0.294 7 I C 0.550 176.680 176.117 0.021 0.000 1.005 7 I CA -0.318 60.986 61.300 0.007 0.000 1.113 7 I CB 0.876 38.863 38.000 -0.021 0.000 1.289 7 I HN 0.166 nan 8.210 nan 0.000 0.436 8 N N 6.006 124.725 118.700 0.030 0.000 2.400 8 N HA 0.510 5.250 4.740 0.000 0.000 0.288 8 N C -1.504 174.043 175.510 0.063 0.000 1.024 8 N CA -0.603 52.477 53.050 0.048 0.000 0.894 8 N CB 2.086 40.596 38.487 0.038 0.000 1.173 8 N HN 0.237 nan 8.380 nan 0.000 0.487 9 L N 3.818 125.095 121.223 0.090 0.000 2.406 9 L HA 0.487 4.827 4.340 0.000 0.000 0.272 9 L C -2.421 174.513 176.870 0.106 0.000 0.980 9 L CA -1.854 53.051 54.840 0.109 0.000 0.831 9 L CB 1.924 44.084 42.059 0.168 0.000 1.253 9 L HN 0.239 nan 8.230 nan 0.000 0.406 10 P HA 0.113 nan 4.420 nan 0.000 0.271 10 P C -0.274 177.082 177.300 0.094 0.000 1.216 10 P CA -0.148 62.996 63.100 0.074 0.000 0.771 10 P CB 0.625 32.358 31.700 0.055 0.000 0.864 11 E N 2.515 122.767 120.200 0.086 0.000 2.397 11 E HA 0.070 4.420 4.350 0.000 0.000 0.254 11 E C -0.319 176.333 176.600 0.086 0.000 1.231 11 E CA -0.569 55.887 56.400 0.092 0.000 0.954 11 E CB -0.192 29.553 29.700 0.074 0.000 1.024 11 E HN 0.215 nan 8.360 nan 0.000 0.481 12 N N -0.271 118.480 118.700 0.086 0.000 2.721 12 N HA -0.179 4.562 4.740 0.000 0.000 0.249 12 N C -1.167 174.410 175.510 0.110 0.000 1.072 12 N CA 1.167 54.267 53.050 0.084 0.000 0.710 12 N CB -1.689 36.834 38.487 0.059 0.000 0.993 12 N HN 0.476 nan 8.380 nan 0.000 0.547 13 S N -0.808 114.990 115.700 0.163 0.000 2.576 13 S HA 0.497 4.967 4.470 0.000 0.000 0.272 13 S C 1.819 176.545 174.600 0.209 0.000 1.352 13 S CA 0.318 58.622 58.200 0.172 0.000 1.021 13 S CB 1.233 64.580 63.200 0.244 0.000 0.887 13 S HN 0.663 nan 8.310 nan 0.000 0.542 14 R N 0.241 120.777 120.500 0.060 0.000 2.476 14 R HA 0.575 4.915 4.340 0.000 0.000 0.276 14 R C 1.359 177.563 176.300 -0.160 0.000 0.941 14 R CA 0.756 56.888 56.100 0.054 0.000 1.088 14 R CB -1.207 29.103 30.300 0.017 0.000 1.216 14 R HN 1.488 nan 8.270 nan 0.000 0.533 15 G N 0.952 109.377 108.800 -0.625 0.000 2.556 15 G HA2 -0.248 3.712 3.960 0.000 0.000 0.283 15 G HA3 -0.248 3.712 3.960 0.000 0.000 0.283 15 G C -2.000 172.656 174.900 -0.407 0.000 1.177 15 G CA 0.016 44.510 45.100 -1.010 0.000 0.978 15 G HN 0.628 nan 8.290 nan 0.000 0.554 16 P HA 0.472 nan 4.420 nan 0.000 0.266 16 P C -0.360 176.730 177.300 -0.349 0.000 1.193 16 P CA 0.234 63.204 63.100 -0.217 0.000 0.770 16 P CB 0.092 31.739 31.700 -0.089 0.000 0.836 17 F N 1.955 121.896 119.950 -0.015 0.000 2.399 17 F HA 0.385 4.912 4.527 0.000 0.000 0.334 17 F C -1.331 174.457 175.800 -0.020 0.000 1.097 17 F CA -1.913 56.074 58.000 -0.022 0.000 1.076 17 F CB -0.317 38.663 39.000 -0.034 0.000 1.162 17 F HN 0.219 nan 8.300 nan 0.000 0.495 18 P HA 0.069 nan 4.420 nan 0.000 0.268 18 P C -1.165 176.157 177.300 0.037 0.000 1.205 18 P CA -0.457 62.745 63.100 0.170 0.000 0.771 18 P CB 0.547 32.302 31.700 0.092 0.000 0.858 19 Q N 2.881 122.691 119.800 0.015 0.000 2.394 19 Q HA 0.112 4.452 4.340 0.000 0.000 0.259 19 Q C -0.625 175.372 176.000 -0.007 0.000 1.021 19 Q CA -0.380 55.355 55.803 -0.112 0.000 0.805 19 Q CB 0.698 29.250 28.738 -0.309 0.000 1.226 19 Q HN 0.475 nan 8.270 nan 0.000 0.476 20 E N 4.120 124.313 120.200 -0.012 0.000 2.652 20 E HA -0.103 4.248 4.350 0.000 0.000 0.255 20 E C 0.429 177.038 176.600 0.015 0.000 0.952 20 E CA 0.317 56.722 56.400 0.008 0.000 0.947 20 E CB 0.914 30.610 29.700 -0.007 0.000 0.912 20 E HN 0.629 nan 8.360 nan 0.000 0.489 21 L N 2.672 123.916 121.223 0.034 0.000 2.416 21 L HA 0.310 4.650 4.340 0.000 0.000 0.188 21 L C 0.549 177.421 176.870 0.003 0.000 1.145 21 L CA 0.161 55.021 54.840 0.032 0.000 0.826 21 L CB 0.435 42.532 42.059 0.063 0.000 1.064 21 L HN 0.351 nan 8.230 nan 0.000 0.490 22 V N -0.649 119.261 119.914 -0.008 0.000 3.225 22 V HA 0.364 4.484 4.120 0.000 0.000 0.293 22 V C -1.550 174.517 176.094 -0.045 0.000 1.405 22 V CA -0.776 61.507 62.300 -0.028 0.000 1.038 22 V CB 2.636 34.438 31.823 -0.035 0.000 1.123 22 V HN 0.305 nan 8.190 nan 0.000 0.447 23 R N 4.650 125.113 120.500 -0.062 0.000 2.294 23 R HA 0.629 4.969 4.340 0.000 0.000 0.319 23 R C -1.265 174.958 176.300 -0.128 0.000 0.984 23 R CA -0.593 55.450 56.100 -0.096 0.000 0.861 23 R CB 1.059 31.306 30.300 -0.088 0.000 1.104 23 R HN 0.649 nan 8.270 nan 0.000 0.451 24 I N 6.618 127.079 120.570 -0.183 0.000 2.359 24 I HA 0.334 4.504 4.170 0.000 0.000 0.284 24 I C -0.012 175.885 176.117 -0.367 0.000 1.018 24 I CA -0.499 60.684 61.300 -0.194 0.000 1.173 24 I CB 0.799 38.716 38.000 -0.138 0.000 1.326 24 I HN 0.779 nan 8.210 nan 0.000 0.462 25 R N 3.122 123.452 120.500 -0.282 0.000 2.831 25 R HA 0.710 5.050 4.340 0.000 0.000 0.266 25 R C -0.994 175.293 176.300 -0.023 0.000 1.051 25 R CA -0.799 55.097 56.100 -0.339 0.000 0.943 25 R CB 1.624 31.727 30.300 -0.329 0.000 1.228 25 R HN 0.312 nan 8.270 nan 0.000 0.467 26 S N -1.370 114.436 115.700 0.175 0.000 2.525 26 S HA 0.388 4.858 4.470 0.000 0.000 0.290 26 S C 0.874 175.543 174.600 0.116 0.000 1.152 26 S CA -0.208 58.091 58.200 0.164 0.000 1.072 26 S CB 1.335 64.666 63.200 0.219 0.000 1.027 26 S HN 0.726 nan 8.310 nan 0.000 0.500 27 G N 2.957 111.798 108.800 0.069 0.000 2.448 27 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 27 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 27 G C 1.224 176.157 174.900 0.054 0.000 1.135 27 G CA 0.442 45.571 45.100 0.048 0.000 0.784 27 G HN 0.823 nan 8.290 nan 0.000 0.543 28 R N 1.086 121.622 120.500 0.059 0.000 2.339 28 R HA 0.025 4.366 4.340 0.000 0.000 0.199 28 R C 1.471 177.799 176.300 0.046 0.000 1.018 28 R CA 1.366 57.493 56.100 0.045 0.000 1.036 28 R CB -0.257 30.065 30.300 0.036 0.000 0.899 28 R HN 0.362 nan 8.270 nan 0.000 0.473 29 D N 0.997 121.442 120.400 0.076 0.000 2.149 29 D HA -0.156 4.484 4.640 0.000 0.000 0.201 29 D C 1.027 177.356 176.300 0.048 0.000 0.972 29 D CA 0.919 54.961 54.000 0.069 0.000 0.835 29 D CB -0.136 40.763 40.800 0.165 0.000 0.966 29 D HN 0.054 nan 8.370 nan 0.000 0.476 30 K N 0.023 120.452 120.400 0.050 0.000 2.522 30 K HA 0.120 4.440 4.320 0.000 0.000 0.194 30 K C 0.561 177.174 176.600 0.022 0.000 1.026 30 K CA 0.011 56.318 56.287 0.034 0.000 1.119 30 K CB 0.210 32.730 32.500 0.032 0.000 0.856 30 K HN 0.271 nan 8.250 nan 0.000 0.513 31 N N -0.228 118.484 118.700 0.021 0.000 2.445 31 N HA 0.020 4.760 4.740 0.000 0.000 0.204 31 N C -0.345 175.169 175.510 0.008 0.000 1.098 31 N CA -0.015 53.043 53.050 0.014 0.000 0.859 31 N CB 0.843 39.339 38.487 0.015 0.000 1.249 31 N HN 0.030 nan 8.380 nan 0.000 0.462 32 L N 0.783 122.009 121.223 0.005 0.000 2.470 32 L HA 0.398 4.738 4.340 0.000 0.000 0.268 32 L C -0.609 176.250 176.870 -0.018 0.000 0.964 32 L CA -0.410 54.426 54.840 -0.006 0.000 0.839 32 L CB 2.080 44.133 42.059 -0.009 0.000 1.276 32 L HN -0.227 nan 8.230 nan 0.000 0.403 33 S N 5.053 120.740 115.700 -0.023 0.000 2.555 33 S HA 0.473 4.943 4.470 0.000 0.000 0.293 33 S C -0.315 174.234 174.600 -0.084 0.000 1.248 33 S CA 0.034 58.212 58.200 -0.037 0.000 1.096 33 S CB -0.539 62.645 63.200 -0.027 0.000 0.881 33 S HN 0.490 nan 8.310 nan 0.000 0.498 34 L N 3.374 124.508 121.223 -0.148 0.000 2.354 34 L HA 0.786 5.126 4.340 0.000 0.000 0.269 34 L C 0.423 177.037 176.870 -0.427 0.000 1.005 34 L CA -1.113 53.546 54.840 -0.301 0.000 0.819 34 L CB 1.687 43.497 42.059 -0.415 0.000 1.311 34 L HN 0.526 nan 8.230 nan 0.000 0.423 35 R N 1.561 121.824 120.500 -0.395 0.000 2.343 35 R HA 0.629 4.969 4.340 0.000 0.000 0.320 35 R C -1.512 174.599 176.300 -0.315 0.000 0.956 35 R CA -0.543 55.391 56.100 -0.277 0.000 0.836 35 R CB 0.713 30.945 30.300 -0.113 0.000 1.151 35 R HN 0.463 nan 8.270 nan 0.000 0.450 36 Y N 0.825 121.146 120.300 0.036 0.000 2.352 36 Y HA 0.616 5.166 4.550 0.001 0.000 0.326 36 Y C 1.005 176.938 175.900 0.055 0.000 1.166 36 Y CA -0.117 58.014 58.100 0.050 0.000 1.182 36 Y CB 2.368 40.853 38.460 0.042 0.000 1.216 36 Y HN 0.864 nan 8.280 nan 0.000 0.474 37 S N 0.500 116.347 115.700 0.244 0.000 2.579 37 S HA 0.870 5.340 4.470 0.000 0.000 0.272 37 S C -1.348 173.376 174.600 0.206 0.000 1.141 37 S CA -0.929 57.366 58.200 0.158 0.000 0.843 37 S CB 1.371 64.606 63.200 0.060 0.000 1.122 37 S HN 0.792 nan 8.310 nan 0.000 0.468 38 V N -0.708 119.294 119.914 0.147 0.000 2.709 38 V HA 0.954 5.074 4.120 0.000 0.000 0.308 38 V C -0.207 175.960 176.094 0.121 0.000 1.062 38 V CA -0.302 62.101 62.300 0.171 0.000 0.901 38 V CB 0.911 32.810 31.823 0.126 0.000 1.003 38 V HN 1.322 nan 8.190 nan 0.000 0.425 39 T N -0.113 114.537 114.554 0.159 0.000 2.888 39 T HA 1.014 5.365 4.350 0.000 0.000 0.288 39 T C 0.287 175.069 174.700 0.137 0.000 1.063 39 T CA -0.347 61.819 62.100 0.111 0.000 1.010 39 T CB 1.435 70.349 68.868 0.077 0.000 1.214 39 T HN 2.699 nan 8.240 nan 0.000 0.533 40 G N 0.624 109.495 108.800 0.118 0.000 2.479 40 G HA2 0.159 4.119 3.960 0.000 0.000 0.686 40 G HA3 0.159 4.119 3.960 0.000 0.000 0.686 40 G C -3.407 171.585 174.900 0.154 0.000 1.295 40 G CA -1.140 44.042 45.100 0.136 0.000 0.922 40 G HN 0.776 nan 8.290 nan 0.000 0.582 41 P HA 0.385 nan 4.420 nan 0.000 0.264 41 P C 1.030 178.549 177.300 0.365 0.000 1.229 41 P CA 2.099 65.331 63.100 0.220 0.000 0.780 41 P CB 0.557 32.367 31.700 0.184 0.000 0.808 42 G N 2.634 111.597 108.800 0.272 0.000 2.380 42 G HA2 -0.124 3.836 3.960 0.000 0.000 0.197 42 G HA3 -0.124 3.836 3.960 0.000 0.000 0.197 42 G C 0.675 175.635 174.900 0.099 0.000 1.001 42 G CA 0.360 45.567 45.100 0.178 0.000 0.668 42 G HN 0.617 nan 8.290 nan 0.000 0.483 43 A N 0.940 123.837 122.820 0.129 0.000 2.283 43 A HA 0.543 4.863 4.320 0.000 0.000 0.225 43 A C 1.592 179.212 177.584 0.060 0.000 2.109 43 A CA 1.682 53.775 52.037 0.094 0.000 0.889 43 A CB -0.188 18.881 19.000 0.115 0.000 1.437 43 A HN 0.610 nan 8.150 nan 0.000 0.595 44 D N -0.391 120.046 120.400 0.062 0.000 2.369 44 D HA 0.154 4.794 4.640 0.000 0.000 0.211 44 D C 0.371 176.697 176.300 0.044 0.000 1.077 44 D CA 0.137 54.161 54.000 0.041 0.000 0.842 44 D CB 0.045 40.860 40.800 0.025 0.000 0.947 44 D HN 0.478 nan 8.370 nan 0.000 0.509 45 Q N 0.663 120.501 119.800 0.064 0.000 2.399 45 Q HA 0.419 4.759 4.340 0.000 0.000 0.276 45 Q C -2.624 173.422 176.000 0.076 0.000 1.098 45 Q CA -2.476 53.365 55.803 0.063 0.000 0.827 45 Q CB 2.682 31.463 28.738 0.072 0.000 1.386 45 Q HN -0.020 nan 8.270 nan 0.000 0.443 46 P HA -0.006 nan 4.420 nan 0.000 0.264 46 P C -2.508 174.859 177.300 0.112 0.000 1.193 46 P CA -0.689 62.452 63.100 0.068 0.000 0.763 46 P CB -0.121 31.606 31.700 0.045 0.000 0.810 47 P HA 0.085 nan 4.420 nan 0.000 0.287 47 P C 0.168 177.504 177.300 0.060 0.000 1.294 47 P CA -0.030 63.126 63.100 0.093 0.000 0.776 47 P CB 0.405 32.171 31.700 0.111 0.000 0.889 48 T N -1.091 113.479 114.554 0.026 0.000 2.900 48 T HA 0.349 4.699 4.350 0.000 0.000 0.307 48 T C 1.267 175.947 174.700 -0.033 0.000 1.065 48 T CA 0.364 62.468 62.100 0.007 0.000 1.105 48 T CB -0.055 68.816 68.868 0.005 0.000 0.979 48 T HN 0.750 nan 8.240 nan 0.000 0.544 49 G N 1.574 110.352 108.800 -0.038 0.000 2.258 49 G HA2 -0.288 3.672 3.960 0.000 0.000 0.274 49 G HA3 -0.288 3.672 3.960 0.000 0.000 0.274 49 G C 0.547 175.352 174.900 -0.159 0.000 1.021 49 G CA 0.652 45.709 45.100 -0.072 0.000 0.798 49 G HN 1.369 nan 8.290 nan 0.000 0.507 50 I N -4.288 116.135 120.570 -0.245 0.000 3.035 50 I HA 0.538 4.708 4.170 0.000 0.000 0.271 50 I C 0.358 176.006 176.117 -0.781 0.000 1.190 50 I CA 0.154 61.143 61.300 -0.518 0.000 1.472 50 I CB 0.250 37.858 38.000 -0.653 0.000 1.116 50 I HN -0.034 nan 8.210 nan 0.000 0.443 51 F N 3.739 123.595 119.950 -0.158 0.000 2.460 51 F HA 0.579 5.106 4.527 -0.000 0.000 0.341 51 F C -0.042 175.727 175.800 -0.051 0.000 1.130 51 F CA -1.393 56.539 58.000 -0.112 0.000 0.962 51 F CB 1.493 40.404 39.000 -0.149 0.000 1.171 51 F HN -0.036 nan 8.300 nan 0.000 0.436 52 I N 1.682 122.320 120.570 0.112 0.000 2.797 52 I HA 0.726 4.896 4.170 0.000 0.000 0.307 52 I C -1.241 174.929 176.117 0.088 0.000 1.033 52 I CA -0.967 60.381 61.300 0.080 0.000 1.071 52 I CB 2.752 40.777 38.000 0.041 0.000 1.255 52 I HN 0.538 nan 8.210 nan 0.000 0.445 53 I N 3.081 123.696 120.570 0.076 0.000 2.533 53 I HA 0.374 4.544 4.170 0.000 0.000 0.290 53 I C -0.904 175.257 176.117 0.073 0.000 1.056 53 I CA -0.550 60.790 61.300 0.068 0.000 1.057 53 I CB 1.847 39.892 38.000 0.075 0.000 1.240 53 I HN 0.681 nan 8.210 nan 0.000 0.423 54 N N 8.855 127.592 118.700 0.062 0.000 2.452 54 N HA 0.148 4.888 4.740 0.000 0.000 0.266 54 N C -1.918 173.665 175.510 0.122 0.000 1.209 54 N CA -0.808 52.285 53.050 0.072 0.000 0.929 54 N CB 0.934 39.453 38.487 0.054 0.000 1.063 54 N HN 0.347 nan 8.380 nan 0.000 0.472 55 P HA -0.163 nan 4.420 nan 0.000 0.217 55 P C 0.280 177.685 177.300 0.176 0.000 1.148 55 P CA 1.269 64.448 63.100 0.131 0.000 0.828 55 P CB 0.237 31.978 31.700 0.069 0.000 0.783 56 I N -2.171 118.496 120.570 0.161 0.000 2.947 56 I HA -0.031 4.139 4.170 0.000 0.000 0.263 56 I C 2.157 178.418 176.117 0.239 0.000 1.130 56 I CA 1.013 62.414 61.300 0.168 0.000 1.448 56 I CB -1.071 36.983 38.000 0.089 0.000 1.222 56 I HN -0.132 nan 8.210 nan 0.000 0.453 57 S N 0.672 116.460 115.700 0.146 0.000 2.446 57 S HA 0.246 4.716 4.470 0.000 0.000 0.225 57 S C 1.902 176.476 174.600 -0.042 0.000 1.016 57 S CA 0.487 58.729 58.200 0.071 0.000 0.943 57 S CB -0.184 63.033 63.200 0.029 0.000 0.786 57 S HN 0.643 nan 8.310 nan 0.000 0.508 58 G N 0.667 109.441 108.800 -0.043 0.000 2.143 58 G HA2 -0.294 3.667 3.960 0.000 0.000 0.249 58 G HA3 -0.294 3.667 3.960 0.000 0.000 0.249 58 G C -0.071 174.732 174.900 -0.162 0.000 0.981 58 G CA 0.260 45.187 45.100 -0.287 0.000 0.665 58 G HN 0.761 nan 8.290 nan 0.000 0.528 59 Q N -0.055 119.705 119.800 -0.067 0.000 2.313 59 Q HA 0.654 4.994 4.340 0.000 0.000 0.266 59 Q C 0.058 176.053 176.000 -0.008 0.000 0.989 59 Q CA -0.243 55.538 55.803 -0.038 0.000 0.890 59 Q CB 0.883 29.613 28.738 -0.014 0.000 1.200 59 Q HN 0.652 nan 8.270 nan 0.000 0.396 60 L N 3.033 124.256 121.223 -0.001 0.000 2.325 60 L HA 0.707 5.047 4.340 0.000 0.000 0.278 60 L C -0.996 175.916 176.870 0.071 0.000 1.023 60 L CA 0.065 54.929 54.840 0.039 0.000 0.811 60 L CB 1.977 44.050 42.059 0.024 0.000 1.249 60 L HN 0.779 nan 8.230 nan 0.000 0.431 61 S N 2.008 117.777 115.700 0.114 0.000 2.661 61 S HA 0.761 5.231 4.470 0.000 0.000 0.285 61 S C -1.208 173.499 174.600 0.178 0.000 1.138 61 S CA -0.707 57.568 58.200 0.124 0.000 0.855 61 S CB 2.054 65.303 63.200 0.082 0.000 1.136 61 S HN 0.410 nan 8.310 nan 0.000 0.484 62 V N 1.274 121.279 119.914 0.151 0.000 2.667 62 V HA 0.552 4.672 4.120 0.000 0.000 0.308 62 V C 1.169 177.305 176.094 0.070 0.000 1.048 62 V CA -0.577 61.715 62.300 -0.012 0.000 0.928 62 V CB 1.269 33.147 31.823 0.092 0.000 1.004 62 V HN 1.143 nan 8.190 nan 0.000 0.444 63 T N -0.647 113.819 114.554 -0.147 0.000 3.022 63 T HA 0.297 4.647 4.350 0.000 0.000 0.250 63 T C 0.268 174.664 174.700 -0.507 0.000 1.060 63 T CA 0.070 62.095 62.100 -0.125 0.000 1.013 63 T CB -0.083 68.692 68.868 -0.154 0.000 0.982 63 T HN 0.779 nan 8.240 nan 0.000 0.508 64 K N 0.314 120.241 120.400 -0.789 0.000 2.548 64 K HA 0.620 4.940 4.320 0.000 0.000 0.282 64 K C -3.384 172.690 176.600 -0.877 0.000 1.006 64 K CA -2.338 53.224 56.287 -1.208 0.000 0.892 64 K CB 0.447 32.595 32.500 -0.586 0.000 1.499 64 K HN -0.255 nan 8.250 nan 0.000 0.433 65 P HA 0.092 nan 4.420 nan 0.000 0.271 65 P C -0.715 176.557 177.300 -0.048 0.000 1.220 65 P CA -0.150 62.905 63.100 -0.075 0.000 0.768 65 P CB 0.603 32.299 31.700 -0.008 0.000 0.848 66 L N 2.348 123.602 121.223 0.052 0.000 2.440 66 L HA 0.579 4.919 4.340 0.000 0.000 0.262 66 L C 0.583 177.504 176.870 0.085 0.000 1.072 66 L CA -0.362 54.529 54.840 0.084 0.000 0.798 66 L CB 0.574 42.734 42.059 0.168 0.000 1.307 66 L HN 0.329 nan 8.230 nan 0.000 0.475 67 D N -1.247 119.210 120.400 0.096 0.000 2.764 67 D HA 0.202 4.842 4.640 0.000 0.000 0.227 67 D C 0.257 176.594 176.300 0.061 0.000 1.347 67 D CA -0.652 53.386 54.000 0.065 0.000 0.953 67 D CB 1.382 42.207 40.800 0.041 0.000 1.476 67 D HN 0.500 nan 8.370 nan 0.000 0.585 68 R N 2.390 122.921 120.500 0.052 0.000 2.148 68 R HA 0.054 4.395 4.340 0.000 0.000 0.223 68 R C 0.807 177.111 176.300 0.006 0.000 1.088 68 R CA 1.046 57.166 56.100 0.032 0.000 0.985 68 R CB -0.078 30.243 30.300 0.035 0.000 0.880 68 R HN 0.196 nan 8.270 nan 0.000 0.451 69 E N 0.768 120.974 120.200 0.010 0.000 2.333 69 E HA -0.036 4.314 4.350 0.000 0.000 0.198 69 E C 1.533 178.128 176.600 -0.009 0.000 1.007 69 E CA 0.910 57.310 56.400 -0.000 0.000 0.845 69 E CB 0.089 29.792 29.700 0.005 0.000 0.766 69 E HN 0.390 nan 8.360 nan 0.000 0.507 70 L N -0.725 120.494 121.223 -0.008 0.000 2.349 70 L HA 0.343 4.683 4.340 0.000 0.000 0.200 70 L C 0.639 177.479 176.870 -0.049 0.000 1.064 70 L CA 0.150 54.980 54.840 -0.017 0.000 0.821 70 L CB 0.669 42.728 42.059 -0.000 0.000 1.027 70 L HN 0.059 nan 8.230 nan 0.000 0.476 71 I N -0.767 119.766 120.570 -0.061 0.000 2.627 71 I HA 0.305 4.475 4.170 0.000 0.000 0.288 71 I C 0.131 176.160 176.117 -0.146 0.000 1.202 71 I CA -0.221 60.979 61.300 -0.168 0.000 1.050 71 I CB 1.963 39.773 38.000 -0.317 0.000 1.264 71 I HN -0.072 nan 8.210 nan 0.000 0.429 72 A N 6.868 129.599 122.820 -0.147 0.000 2.220 72 A HA 0.363 4.683 4.320 0.000 0.000 0.211 72 A C 0.809 178.347 177.584 -0.076 0.000 1.176 72 A CA 0.214 52.209 52.037 -0.069 0.000 0.834 72 A CB 0.192 19.168 19.000 -0.041 0.000 0.868 72 A HN 0.681 nan 8.150 nan 0.000 0.488 73 R N -1.678 118.686 120.500 -0.227 0.000 2.668 73 R HA 0.619 4.959 4.340 0.000 0.000 0.272 73 R C -2.151 173.921 176.300 -0.379 0.000 1.019 73 R CA -0.510 55.487 56.100 -0.171 0.000 0.894 73 R CB 1.182 31.385 30.300 -0.162 0.000 1.228 73 R HN 0.115 nan 8.270 nan 0.000 0.460 74 F N 1.615 121.577 119.950 0.019 0.000 2.569 74 F HA 0.415 4.942 4.527 -0.000 0.000 0.312 74 F C -0.378 175.508 175.800 0.144 0.000 1.109 74 F CA -0.418 57.609 58.000 0.044 0.000 0.919 74 F CB 2.299 41.361 39.000 0.103 0.000 1.211 74 F HN 0.420 nan 8.300 nan 0.000 0.446 75 H N 4.564 123.738 119.070 0.173 0.000 2.762 75 H HA 0.571 5.127 4.556 0.000 0.000 0.310 75 H C -0.751 174.628 175.328 0.086 0.000 1.004 75 H CA -0.716 55.382 56.048 0.084 0.000 1.267 75 H CB 1.310 31.104 29.762 0.053 0.000 1.437 75 H HN 0.371 nan 8.280 nan 0.000 0.498 76 L N 2.417 123.728 121.223 0.147 0.000 2.347 76 L HA 0.650 4.991 4.340 0.000 0.000 0.268 76 L C 0.041 176.952 176.870 0.069 0.000 1.019 76 L CA -1.162 53.740 54.840 0.103 0.000 0.806 76 L CB 1.433 43.518 42.059 0.044 0.000 1.339 76 L HN 0.446 nan 8.230 nan 0.000 0.463 77 R N 0.270 120.830 120.500 0.099 0.000 2.515 77 R HA 0.607 4.947 4.340 0.000 0.000 0.291 77 R C -1.163 175.191 176.300 0.089 0.000 1.046 77 R CA -0.558 55.574 56.100 0.054 0.000 0.914 77 R CB 2.072 32.414 30.300 0.071 0.000 1.191 77 R HN 0.739 nan 8.270 nan 0.000 0.435 78 A N 2.578 125.381 122.820 -0.027 0.000 2.316 78 A HA 0.573 4.893 4.320 0.000 0.000 0.284 78 A C -0.845 176.689 177.584 -0.083 0.000 1.115 78 A CA -0.285 51.791 52.037 0.064 0.000 0.812 78 A CB 0.351 19.372 19.000 0.034 0.000 1.064 78 A HN 0.737 nan 8.150 nan 0.000 0.489 79 H N -0.558 118.577 119.070 0.108 0.000 2.821 79 H HA 0.757 5.313 4.556 0.000 0.000 0.373 79 H C -0.253 175.155 175.328 0.132 0.000 1.165 79 H CA 0.216 56.321 56.048 0.096 0.000 1.154 79 H CB 2.035 31.832 29.762 0.059 0.000 1.765 79 H HN 0.913 nan 8.280 nan 0.000 0.549 80 A N 1.656 124.583 122.820 0.178 0.000 2.398 80 A HA 0.684 5.004 4.320 0.000 0.000 0.301 80 A C -1.272 176.300 177.584 -0.020 0.000 1.041 80 A CA -0.601 51.447 52.037 0.019 0.000 0.711 80 A CB 1.260 20.284 19.000 0.040 0.000 1.240 80 A HN 0.452 nan 8.150 nan 0.000 0.420 81 V N 2.058 121.913 119.914 -0.097 0.000 3.040 81 V HA 0.529 4.649 4.120 0.000 0.000 0.312 81 V C -0.926 175.110 176.094 -0.097 0.000 1.115 81 V CA -0.467 61.797 62.300 -0.061 0.000 0.998 81 V CB 2.376 34.178 31.823 -0.034 0.000 1.042 81 V HN 1.150 nan 8.190 nan 0.000 0.433 82 D N 1.841 122.204 120.400 -0.062 0.000 2.506 82 D HA 0.152 4.793 4.640 0.000 0.000 0.272 82 D C 1.017 177.286 176.300 -0.052 0.000 1.214 82 D CA -0.476 53.487 54.000 -0.061 0.000 1.067 82 D CB 0.692 41.469 40.800 -0.039 0.000 1.117 82 D HN 0.254 nan 8.370 nan 0.000 0.578 83 I N -0.122 120.422 120.570 -0.043 0.000 2.657 83 I HA -0.201 3.969 4.170 0.000 0.000 0.261 83 I C 1.011 177.114 176.117 -0.024 0.000 1.212 83 I CA 1.089 62.369 61.300 -0.033 0.000 1.453 83 I CB -0.713 37.272 38.000 -0.026 0.000 1.092 83 I HN 0.283 nan 8.210 nan 0.000 0.452 84 N N -0.105 118.582 118.700 -0.022 0.000 2.325 84 N HA 0.207 4.947 4.740 0.000 0.000 0.182 84 N C 1.331 176.831 175.510 -0.015 0.000 1.088 84 N CA 0.934 53.975 53.050 -0.016 0.000 0.879 84 N CB 0.642 39.121 38.487 -0.012 0.000 0.983 84 N HN 0.327 nan 8.380 nan 0.000 0.471 85 G N -0.331 108.457 108.800 -0.019 0.000 2.195 85 G HA2 -0.237 3.723 3.960 0.000 0.000 0.224 85 G HA3 -0.237 3.723 3.960 0.000 0.000 0.224 85 G C -0.258 174.636 174.900 -0.010 0.000 0.990 85 G CA -0.520 44.571 45.100 -0.016 0.000 0.639 85 G HN 0.236 nan 8.290 nan 0.000 0.514 86 N N 1.955 120.648 118.700 -0.010 0.000 2.475 86 N HA 0.207 4.948 4.740 0.000 0.000 0.267 86 N C 0.352 175.862 175.510 -0.001 0.000 1.169 86 N CA 0.151 53.200 53.050 -0.003 0.000 0.947 86 N CB 0.598 39.083 38.487 -0.004 0.000 1.061 86 N HN 0.378 nan 8.380 nan 0.000 0.466 87 Q N 1.349 121.157 119.800 0.012 0.000 2.330 87 Q HA 0.031 4.371 4.340 0.000 0.000 0.279 87 Q C 1.336 177.344 176.000 0.013 0.000 1.024 87 Q CA 0.023 55.841 55.803 0.025 0.000 0.900 87 Q CB 1.121 29.888 28.738 0.049 0.000 1.221 87 Q HN 0.514 nan 8.270 nan 0.000 0.396 88 V N -1.441 118.478 119.914 0.008 0.000 3.085 88 V HA 0.194 4.315 4.120 0.000 0.000 0.245 88 V C 0.554 176.658 176.094 0.017 0.000 1.114 88 V CA 0.689 62.992 62.300 0.006 0.000 1.108 88 V CB 0.456 32.275 31.823 -0.007 0.000 0.798 88 V HN 0.422 nan 8.190 nan 0.000 0.471 89 E N 0.976 121.191 120.200 0.025 0.000 2.320 89 E HA 0.495 4.845 4.350 0.000 0.000 0.264 89 E C -0.905 175.704 176.600 0.014 0.000 0.923 89 E CA -0.820 55.595 56.400 0.026 0.000 0.796 89 E CB 1.427 31.152 29.700 0.041 0.000 1.262 89 E HN 0.298 nan 8.360 nan 0.000 0.428 90 N N 1.104 119.805 118.700 0.001 0.000 2.424 90 N HA 0.291 5.032 4.740 0.000 0.000 0.257 90 N C -2.287 173.186 175.510 -0.062 0.000 1.250 90 N CA -0.953 52.087 53.050 -0.017 0.000 0.946 90 N CB -0.117 38.361 38.487 -0.015 0.000 1.175 90 N HN 0.073 nan 8.380 nan 0.000 0.477 91 P HA 0.227 nan 4.420 nan 0.000 0.276 91 P C -0.505 176.691 177.300 -0.175 0.000 1.235 91 P CA -0.270 62.662 63.100 -0.280 0.000 0.772 91 P CB 0.568 32.075 31.700 -0.321 0.000 0.871 92 I N 2.847 123.315 120.570 -0.170 0.000 2.377 92 I HA 0.213 4.383 4.170 0.000 0.000 0.293 92 I C -0.329 175.735 176.117 -0.088 0.000 0.987 92 I CA -0.739 60.506 61.300 -0.092 0.000 1.185 92 I CB 0.799 38.771 38.000 -0.047 0.000 1.341 92 I HN 0.260 nan 8.210 nan 0.000 0.455 93 D N 8.337 128.694 120.400 -0.073 0.000 2.389 93 D HA 0.240 4.880 4.640 0.000 0.000 0.247 93 D C -0.266 175.983 176.300 -0.084 0.000 1.128 93 D CA 0.553 54.505 54.000 -0.079 0.000 0.884 93 D CB 1.313 42.052 40.800 -0.101 0.000 1.194 93 D HN 0.356 nan 8.370 nan 0.000 0.441 94 I N 1.975 122.495 120.570 -0.083 0.000 2.436 94 I HA 0.189 4.359 4.170 0.000 0.000 0.289 94 I C -0.421 175.642 176.117 -0.089 0.000 1.010 94 I CA -0.879 60.370 61.300 -0.084 0.000 1.098 94 I CB 2.144 40.097 38.000 -0.077 0.000 1.266 94 I HN -0.042 nan 8.210 nan 0.000 0.434 95 V N 7.259 127.120 119.914 -0.088 0.000 2.495 95 V HA 0.541 4.661 4.120 0.000 0.000 0.298 95 V C -0.091 176.008 176.094 0.007 0.000 1.031 95 V CA -0.489 61.797 62.300 -0.024 0.000 0.871 95 V CB 2.210 33.983 31.823 -0.083 0.000 0.988 95 V HN 0.450 nan 8.190 nan 0.000 0.432 96 I N 4.204 124.819 120.570 0.075 0.000 2.582 96 I HA 0.519 4.689 4.170 0.000 0.000 0.292 96 I C -0.806 175.398 176.117 0.144 0.000 1.066 96 I CA -0.654 60.673 61.300 0.045 0.000 1.053 96 I CB 2.453 40.387 38.000 -0.110 0.000 1.241 96 I HN 0.570 nan 8.210 nan 0.000 0.421 97 N N 4.582 123.354 118.700 0.120 0.000 2.284 97 N HA 0.469 5.209 4.740 0.000 0.000 0.300 97 N C -0.971 174.622 175.510 0.137 0.000 1.047 97 N CA -0.459 52.661 53.050 0.118 0.000 0.821 97 N CB 3.267 41.800 38.487 0.078 0.000 1.337 97 N HN 0.181 nan 8.380 nan 0.000 0.482 98 V N 3.097 123.096 119.914 0.141 0.000 2.439 98 V HA 0.516 4.636 4.120 0.000 0.000 0.282 98 V C 0.500 176.648 176.094 0.089 0.000 1.039 98 V CA -0.747 61.639 62.300 0.144 0.000 0.913 98 V CB 1.077 33.004 31.823 0.173 0.000 0.983 98 V HN 0.534 nan 8.190 nan 0.000 0.460 99 I N 1.128 121.745 120.570 0.080 0.000 2.545 99 I HA 0.915 5.085 4.170 0.000 0.000 0.292 99 I C -0.739 175.407 176.117 0.050 0.000 1.040 99 I CA -0.310 61.024 61.300 0.056 0.000 1.068 99 I CB 2.186 40.215 38.000 0.048 0.000 1.251 99 I HN 0.742 nan 8.210 nan 0.000 0.424 100 D N 0.000 120.423 120.400 0.038 0.000 6.856 100 D HA 0.000 4.640 4.640 0.000 0.000 0.175 100 D CA 0.000 54.019 54.000 0.032 0.000 0.868 100 D CB 0.000 40.822 40.800 0.036 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683