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 3knm_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.424 176.300 0.206 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 F N -0.677 119.278 119.950 0.008 0.000 1.951 2 F HA 0.495 5.022 4.527 0.000 0.000 0.236 2 F C -0.773 175.035 175.800 0.014 0.000 1.301 2 F CA 0.636 58.642 58.000 0.010 0.000 1.116 2 F CB -0.208 38.797 39.000 0.008 0.000 2.162 2 F HN 0.614 nan 8.300 nan 0.000 0.100 3 A N 1.249 124.312 122.820 0.405 0.000 2.431 3 A HA -0.084 4.237 4.320 0.000 0.000 0.685 3 A C -0.822 176.896 177.584 0.223 0.000 0.140 3 A CA 0.612 52.777 52.037 0.213 0.000 0.038 3 A CB -1.654 17.425 19.000 0.132 0.000 3.966 3 A HN 0.626 nan 8.150 nan 0.000 0.547 4 I N 3.939 124.603 120.570 0.157 0.000 2.779 4 I HA 0.241 4.411 4.170 0.000 0.000 0.294 4 I C 0.796 176.964 176.117 0.085 0.000 1.241 4 I CA -0.516 60.864 61.300 0.133 0.000 1.069 4 I CB 0.863 38.929 38.000 0.111 0.000 1.772 4 I HN 0.798 nan 8.210 nan 0.000 0.582 5 V N 3.830 123.805 119.914 0.101 0.000 3.209 5 V HA 0.009 4.129 4.120 0.000 0.000 0.305 5 V C 0.193 176.339 176.094 0.087 0.000 1.127 5 V CA 0.566 62.921 62.300 0.092 0.000 1.235 5 V CB 1.190 33.079 31.823 0.109 0.000 0.987 5 V HN 0.718 nan 8.190 nan 0.000 0.499 6 K N 3.350 123.792 120.400 0.070 0.000 2.640 6 K HA 0.507 4.827 4.320 0.000 0.000 0.245 6 K C -0.963 175.681 176.600 0.075 0.000 0.962 6 K CA -0.308 56.004 56.287 0.043 0.000 0.896 6 K CB 1.403 33.905 32.500 0.004 0.000 1.147 6 K HN 0.945 nan 8.250 nan 0.000 0.445 7 T N 1.129 115.765 114.554 0.137 0.000 2.903 7 T HA 0.530 4.880 4.350 0.000 0.000 0.299 7 T C 0.273 175.066 174.700 0.155 0.000 1.093 7 T CA 0.570 62.751 62.100 0.135 0.000 1.002 7 T CB 1.302 70.253 68.868 0.138 0.000 1.127 7 T HN 0.810 nan 8.240 nan 0.000 0.488 8 G N 1.369 110.230 108.800 0.101 0.000 2.273 8 G HA2 0.091 4.051 3.960 0.000 0.000 0.280 8 G HA3 0.091 4.051 3.960 0.000 0.000 0.280 8 G C 1.241 176.183 174.900 0.070 0.000 1.047 8 G CA 0.899 46.055 45.100 0.094 0.000 0.869 8 G HN 2.233 nan 8.290 nan 0.000 0.502 9 G N -1.840 106.983 108.800 0.039 0.000 2.168 9 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 9 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 9 G C 0.208 175.093 174.900 -0.024 0.000 0.997 9 G CA 1.516 46.622 45.100 0.011 0.000 0.708 9 G HN 1.248 nan 8.290 nan 0.000 0.520 10 K N -1.046 119.319 120.400 -0.058 0.000 2.555 10 K HA 0.580 4.900 4.320 0.000 0.000 0.279 10 K C -0.371 175.984 176.600 -0.410 0.000 0.986 10 K CA -0.812 55.347 56.287 -0.213 0.000 0.880 10 K CB 1.468 33.839 32.500 -0.215 0.000 1.474 10 K HN 0.234 nan 8.250 nan 0.000 0.433 11 Q N 0.847 120.300 119.800 -0.577 0.000 2.351 11 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 11 Q C -1.294 174.188 176.000 -0.864 0.000 1.077 11 Q CA -1.014 54.467 55.803 -0.537 0.000 0.843 11 Q CB 1.969 30.577 28.738 -0.216 0.000 1.367 11 Q HN 0.423 nan 8.270 nan 0.000 0.449 12 Y N -0.828 119.482 120.300 0.017 0.000 2.597 12 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 12 Y C -0.663 175.252 175.900 0.024 0.000 1.097 12 Y CA -1.136 56.971 58.100 0.011 0.000 1.037 12 Y CB 1.775 40.231 38.460 -0.005 0.000 1.305 12 Y HN 0.502 nan 8.280 nan 0.000 0.463 13 R N 2.076 122.676 120.500 0.166 0.000 2.280 13 R HA 0.612 4.952 4.340 0.000 0.000 0.326 13 R C -1.649 174.678 176.300 0.045 0.000 1.080 13 R CA -0.585 55.572 56.100 0.095 0.000 1.002 13 R CB 0.274 30.590 30.300 0.026 0.000 1.136 13 R HN 0.594 nan 8.270 nan 0.000 0.509 14 V N 1.339 121.288 119.914 0.060 0.000 2.333 14 V HA 0.436 4.556 4.120 0.000 0.000 0.274 14 V C -0.002 176.086 176.094 -0.010 0.000 1.028 14 V CA -0.745 61.565 62.300 0.016 0.000 0.851 14 V CB 1.106 32.946 31.823 0.028 0.000 1.000 14 V HN 0.737 nan 8.190 nan 0.000 0.456 15 E N 4.929 125.099 120.200 -0.051 0.000 2.602 15 E HA 0.318 4.668 4.350 0.000 0.000 0.255 15 E C -1.657 174.925 176.600 -0.030 0.000 1.268 15 E CA -1.529 54.834 56.400 -0.062 0.000 1.007 15 E CB 0.256 29.894 29.700 -0.103 0.000 1.208 15 E HN 0.434 nan 8.360 nan 0.000 0.584 16 P HA -0.251 nan 4.420 nan 0.000 0.216 16 P C -0.040 177.251 177.300 -0.015 0.000 1.062 16 P CA 1.785 64.877 63.100 -0.013 0.000 0.995 16 P CB 0.000 31.691 31.700 -0.015 0.000 0.762 17 G N -2.373 106.413 108.800 -0.024 0.000 2.733 17 G HA2 0.518 4.478 3.960 0.000 0.000 0.289 17 G HA3 0.518 4.478 3.960 0.000 0.000 0.289 17 G C -0.473 174.406 174.900 -0.036 0.000 1.473 17 G CA -0.376 44.709 45.100 -0.026 0.000 1.123 17 G HN 0.240 nan 8.290 nan 0.000 0.544 18 L N 0.424 121.620 121.223 -0.045 0.000 1.362 18 L HA 0.555 4.895 4.340 0.000 0.000 0.100 18 L C 0.121 176.945 176.870 -0.077 0.000 1.446 18 L CA 0.081 54.887 54.840 -0.057 0.000 1.142 18 L CB -1.328 40.696 42.059 -0.058 0.000 2.348 18 L HN 0.622 nan 8.230 nan 0.000 0.458 19 K N 1.440 121.785 120.400 -0.090 0.000 3.713 19 K HA -0.145 4.175 4.320 0.000 0.000 0.509 19 K C -0.027 176.468 176.600 -0.174 0.000 2.332 19 K CA 0.883 57.089 56.287 -0.136 0.000 1.730 19 K CB 0.038 32.457 32.500 -0.135 0.000 1.106 19 K HN 0.397 nan 8.250 nan 0.000 0.356 20 L N 2.977 124.055 121.223 -0.242 0.000 2.946 20 L HA 0.476 4.817 4.340 0.000 0.000 0.189 20 L C 0.823 177.489 176.870 -0.341 0.000 1.249 20 L CA 0.122 54.793 54.840 -0.281 0.000 1.098 20 L CB -0.102 41.784 42.059 -0.289 0.000 2.064 20 L HN 0.681 nan 8.230 nan 0.000 0.522 21 R N -0.864 119.387 120.500 -0.415 0.000 2.700 21 R HA 0.709 5.049 4.340 0.000 0.000 0.253 21 R C -1.043 175.069 176.300 -0.314 0.000 1.091 21 R CA -0.551 55.294 56.100 -0.426 0.000 1.104 21 R CB 0.893 30.690 30.300 -0.838 0.000 1.202 21 R HN 0.362 nan 8.270 nan 0.000 0.532 22 V N -2.194 117.615 119.914 -0.175 0.000 3.317 22 V HA 0.338 4.459 4.120 0.000 0.000 0.363 22 V C -1.141 174.955 176.094 0.002 0.000 1.205 22 V CA -1.021 61.215 62.300 -0.107 0.000 1.598 22 V CB 0.318 32.049 31.823 -0.154 0.000 0.958 22 V HN 0.712 nan 8.190 nan 0.000 0.534 23 E N 1.157 121.388 120.200 0.051 0.000 5.940 23 E HA -0.176 4.174 4.350 0.000 0.000 0.304 23 E C 0.156 176.767 176.600 0.019 0.000 1.429 23 E CA 0.573 57.008 56.400 0.059 0.000 1.225 23 E CB 0.005 29.749 29.700 0.074 0.000 0.904 23 E HN 0.833 nan 8.360 nan 0.000 0.317 24 K N 1.838 122.239 120.400 0.002 0.000 2.382 24 K HA -0.173 4.147 4.320 0.000 0.000 0.244 24 K C 0.124 176.712 176.600 -0.019 0.000 1.068 24 K CA 0.979 57.245 56.287 -0.036 0.000 1.150 24 K CB -0.083 32.429 32.500 0.020 0.000 0.726 24 K HN 0.334 nan 8.250 nan 0.000 0.486 25 L N 3.739 124.924 121.223 -0.063 0.000 2.342 25 L HA 0.156 4.496 4.340 0.000 0.000 0.276 25 L C 0.076 177.025 176.870 0.131 0.000 0.997 25 L CA -0.873 53.978 54.840 0.019 0.000 0.838 25 L CB 1.499 43.554 42.059 -0.006 0.000 1.224 25 L HN 0.433 nan 8.230 nan 0.000 0.416 26 D N 3.911 124.383 120.400 0.121 0.000 2.483 26 D HA 0.289 4.929 4.640 0.000 0.000 0.261 26 D C -0.067 176.303 176.300 0.116 0.000 1.318 26 D CA 0.646 54.724 54.000 0.131 0.000 1.201 26 D CB 0.346 41.190 40.800 0.073 0.000 1.127 26 D HN 0.589 nan 8.370 nan 0.000 0.519 27 A N 3.666 126.588 122.820 0.170 0.000 2.741 27 A HA 0.201 4.521 4.320 0.000 0.000 0.298 27 A C -0.019 177.629 177.584 0.106 0.000 1.153 27 A CA -0.805 51.300 52.037 0.114 0.000 0.816 27 A CB 0.661 19.723 19.000 0.103 0.000 1.396 27 A HN 0.194 nan 8.150 nan 0.000 0.407 28 E N 1.799 122.008 120.200 0.015 0.000 3.645 28 E HA -0.193 4.157 4.350 0.000 0.000 0.326 28 E C -1.361 175.234 176.600 -0.008 0.000 0.836 28 E CA 0.632 57.010 56.400 -0.036 0.000 1.038 28 E CB 0.116 29.804 29.700 -0.020 0.000 1.043 28 E HN 0.444 nan 8.360 nan 0.000 0.507 29 P HA -0.245 nan 4.420 nan 0.000 0.217 29 P C 0.969 178.297 177.300 0.046 0.000 0.937 29 P CA 2.509 65.605 63.100 -0.007 0.000 1.028 29 P CB 0.019 31.703 31.700 -0.027 0.000 0.735 30 G N -2.528 106.288 108.800 0.026 0.000 3.434 30 G HA2 0.440 4.400 3.960 0.000 0.000 0.258 30 G HA3 0.440 4.400 3.960 0.000 0.000 0.258 30 G C 0.426 175.342 174.900 0.027 0.000 1.128 30 G CA 0.431 45.548 45.100 0.029 0.000 0.792 30 G HN 0.546 nan 8.290 nan 0.000 0.539 31 A N 0.041 122.880 122.820 0.031 0.000 2.307 31 A HA 0.643 4.963 4.320 0.000 0.000 0.271 31 A C 0.631 178.232 177.584 0.029 0.000 1.188 31 A CA 0.363 52.417 52.037 0.027 0.000 0.810 31 A CB 0.189 19.207 19.000 0.030 0.000 1.123 31 A HN 0.224 nan 8.150 nan 0.000 0.509 32 T N -1.016 113.553 114.554 0.025 0.000 2.930 32 T HA 0.626 4.976 4.350 0.000 0.000 0.290 32 T C -0.574 174.140 174.700 0.024 0.000 1.052 32 T CA 0.206 62.319 62.100 0.022 0.000 1.017 32 T CB 1.453 70.331 68.868 0.016 0.000 1.137 32 T HN 1.640 nan 8.240 nan 0.000 0.511 33 V N -1.023 118.904 119.914 0.022 0.000 2.969 33 V HA 0.685 4.805 4.120 0.000 0.000 0.304 33 V C -1.232 174.874 176.094 0.020 0.000 1.192 33 V CA -1.035 61.279 62.300 0.023 0.000 0.962 33 V CB 2.005 33.844 31.823 0.026 0.000 1.045 33 V HN 0.866 nan 8.190 nan 0.000 0.428 34 E N 3.419 123.631 120.200 0.021 0.000 2.191 34 E HA 0.540 4.890 4.350 0.000 0.000 0.278 34 E C -0.998 175.617 176.600 0.025 0.000 0.972 34 E CA -0.872 55.541 56.400 0.021 0.000 0.804 34 E CB 1.962 31.673 29.700 0.019 0.000 1.110 34 E HN 0.614 nan 8.360 nan 0.000 0.394 35 L N 5.067 126.307 121.223 0.028 0.000 2.701 35 L HA 0.205 4.545 4.340 0.000 0.000 0.237 35 L C -1.927 174.963 176.870 0.033 0.000 1.204 35 L CA -1.490 53.370 54.840 0.034 0.000 1.109 35 L CB -0.133 41.952 42.059 0.044 0.000 1.409 35 L HN 0.300 nan 8.230 nan 0.000 0.428 36 P HA -0.191 nan 4.420 nan 0.000 0.218 36 P C 0.868 178.183 177.300 0.025 0.000 1.150 36 P CA 0.998 64.112 63.100 0.023 0.000 0.841 36 P CB -0.097 31.615 31.700 0.019 0.000 0.784 37 V N -1.596 118.335 119.914 0.029 0.000 2.479 37 V HA 0.026 4.146 4.120 0.000 0.000 0.284 37 V C 0.073 176.188 176.094 0.036 0.000 0.981 37 V CA 0.582 62.901 62.300 0.031 0.000 1.139 37 V CB -1.298 30.549 31.823 0.039 0.000 0.947 37 V HN -0.032 nan 8.190 nan 0.000 0.468 38 L N 4.887 126.127 121.223 0.028 0.000 2.565 38 L HA 0.511 4.851 4.340 0.000 0.000 0.261 38 L C -0.507 176.375 176.870 0.020 0.000 0.932 38 L CA -0.584 54.275 54.840 0.031 0.000 0.878 38 L CB 2.194 44.271 42.059 0.030 0.000 1.333 38 L HN 0.526 nan 8.230 nan 0.000 0.409 39 L N 5.309 126.545 121.223 0.021 0.000 3.333 39 L HA 0.534 4.874 4.340 0.000 0.000 0.299 39 L C -0.375 176.484 176.870 -0.018 0.000 1.256 39 L CA 0.406 55.247 54.840 0.002 0.000 1.037 39 L CB 0.647 42.706 42.059 0.000 0.000 1.423 39 L HN 0.388 nan 8.230 nan 0.000 0.605 40 L N -1.889 119.326 121.223 -0.013 0.000 3.104 40 L HA 0.781 5.121 4.340 0.000 0.000 0.290 40 L C -0.961 175.875 176.870 -0.057 0.000 0.993 40 L CA -0.741 54.054 54.840 -0.075 0.000 1.016 40 L CB 2.073 44.033 42.059 -0.164 0.000 1.599 40 L HN -0.014 nan 8.230 nan 0.000 0.365 41 G N -1.409 107.289 108.800 -0.171 0.000 2.703 41 G HA2 0.458 4.418 3.960 0.000 0.000 0.294 41 G HA3 0.458 4.418 3.960 0.000 0.000 0.294 41 G C 0.002 174.793 174.900 -0.183 0.000 1.451 41 G CA 0.114 45.169 45.100 -0.075 0.000 0.869 41 G HN 0.803 nan 8.290 nan 0.000 0.516 42 G N -0.670 108.196 108.800 0.109 0.000 2.956 42 G HA2 0.299 4.259 3.960 0.000 0.000 0.207 42 G HA3 0.299 4.259 3.960 0.000 0.000 0.207 42 G C 0.435 175.372 174.900 0.062 0.000 1.162 42 G CA 0.448 45.690 45.100 0.236 0.000 0.796 42 G HN 0.419 nan 8.290 nan 0.000 0.527 43 E N 0.260 120.453 120.200 -0.012 0.000 2.714 43 E HA 0.176 4.526 4.350 0.000 0.000 0.219 43 E C 0.103 176.669 176.600 -0.056 0.000 0.979 43 E CA -0.234 56.154 56.400 -0.019 0.000 1.092 43 E CB 0.435 30.135 29.700 -0.001 0.000 1.049 43 E HN 0.441 nan 8.360 nan 0.000 0.487 44 K N -0.620 119.711 120.400 -0.116 0.000 6.951 44 K HA -0.142 4.178 4.320 0.000 0.000 0.575 44 K C 0.104 176.648 176.600 -0.093 0.000 2.580 44 K CA 0.909 57.118 56.287 -0.129 0.000 2.030 44 K CB -1.225 31.221 32.500 -0.090 0.000 2.303 44 K HN 0.288 nan 8.250 nan 0.000 0.183 45 T N -2.664 111.832 114.554 -0.097 0.000 3.669 45 T HA 0.100 4.450 4.350 0.000 0.000 0.294 45 T C 0.693 175.357 174.700 -0.060 0.000 0.884 45 T CA 0.017 62.078 62.100 -0.064 0.000 0.815 45 T CB -0.088 68.749 68.868 -0.052 0.000 1.215 45 T HN 0.912 nan 8.240 nan 0.000 0.815 46 V N 1.930 121.796 119.914 -0.080 0.000 0.694 46 V HA -0.299 3.821 4.120 0.000 0.000 0.092 46 V C 0.891 176.958 176.094 -0.045 0.000 0.770 46 V CA 2.749 65.010 62.300 -0.065 0.000 3.095 46 V CB -0.554 31.238 31.823 -0.052 0.000 0.187 46 V HN 1.592 nan 8.190 nan 0.000 0.062 47 V N -2.576 117.318 119.914 -0.033 0.000 3.823 47 V HA 0.710 4.830 4.120 0.000 0.000 0.594 47 V C 1.235 177.318 176.094 -0.018 0.000 1.832 47 V CA 0.872 63.159 62.300 -0.023 0.000 2.447 47 V CB -0.486 31.325 31.823 -0.020 0.000 1.172 47 V HN 2.553 nan 8.190 nan 0.000 0.640 48 G N 2.526 111.315 108.800 -0.018 0.000 3.181 48 G HA2 -0.360 3.600 3.960 0.000 0.000 0.292 48 G HA3 -0.360 3.600 3.960 0.000 0.000 0.292 48 G C 0.544 175.436 174.900 -0.012 0.000 0.965 48 G CA 1.762 46.853 45.100 -0.015 0.000 0.846 48 G HN 0.886 nan 8.290 nan 0.000 1.096 49 T N 3.152 117.700 114.554 -0.010 0.000 2.845 49 T HA 0.516 4.866 4.350 0.000 0.000 0.288 49 T C -0.738 173.957 174.700 -0.008 0.000 0.980 49 T CA -0.433 61.662 62.100 -0.008 0.000 1.071 49 T CB 1.927 70.792 68.868 -0.006 0.000 0.941 49 T HN 0.349 nan 8.240 nan 0.000 0.487 50 P HA -0.282 nan 4.420 nan 0.000 0.241 50 P C 0.612 177.908 177.300 -0.007 0.000 0.738 50 P CA 1.112 64.207 63.100 -0.007 0.000 1.075 50 P CB -0.417 31.280 31.700 -0.005 0.000 0.728 51 V N -1.812 118.100 119.914 -0.003 0.000 3.406 51 V HA 0.415 4.535 4.120 0.000 0.000 0.305 51 V C 0.480 176.572 176.094 -0.003 0.000 1.136 51 V CA -0.331 61.969 62.300 -0.001 0.000 1.011 51 V CB 1.705 33.531 31.823 0.004 0.000 1.221 51 V HN 0.196 nan 8.190 nan 0.000 0.454 52 V N -1.520 118.394 119.914 -0.000 0.000 2.604 52 V HA 0.577 4.697 4.120 0.000 0.000 0.305 52 V C 0.421 176.517 176.094 0.003 0.000 1.043 52 V CA -0.411 61.888 62.300 -0.002 0.000 0.888 52 V CB 1.322 33.143 31.823 -0.004 0.000 0.995 52 V HN 0.833 nan 8.190 nan 0.000 0.429 53 E N 4.196 124.397 120.200 0.002 0.000 1.987 53 E HA -0.004 4.346 4.350 0.000 0.000 0.200 53 E C 1.697 178.301 176.600 0.006 0.000 0.990 53 E CA 1.249 57.651 56.400 0.004 0.000 0.859 53 E CB -0.278 29.423 29.700 0.002 0.000 0.805 53 E HN 1.015 nan 8.360 nan 0.000 0.499 54 G N 0.413 109.216 108.800 0.005 0.000 3.297 54 G HA2 0.233 4.193 3.960 0.000 0.000 0.225 54 G HA3 0.233 4.193 3.960 0.000 0.000 0.225 54 G C -0.429 174.476 174.900 0.008 0.000 1.171 54 G CA 0.566 45.670 45.100 0.006 0.000 1.652 54 G HN 0.281 nan 8.290 nan 0.000 0.564 55 A N -0.065 122.761 122.820 0.010 0.000 2.539 55 A HA 0.900 5.220 4.320 0.000 0.000 0.296 55 A C -0.284 177.311 177.584 0.018 0.000 1.073 55 A CA -0.167 51.878 52.037 0.014 0.000 0.700 55 A CB 1.756 20.765 19.000 0.014 0.000 1.296 55 A HN 1.301 nan 8.150 nan 0.000 0.405 56 S N -0.144 115.569 115.700 0.022 0.000 2.586 56 S HA 0.481 4.951 4.470 0.000 0.000 0.296 56 S C -0.712 173.904 174.600 0.027 0.000 1.120 56 S CA -0.105 58.109 58.200 0.024 0.000 0.927 56 S CB 0.286 63.498 63.200 0.021 0.000 1.114 56 S HN 2.226 nan 8.310 nan 0.000 0.453 57 V N 1.640 121.574 119.914 0.032 0.000 2.583 57 V HA 0.810 4.930 4.120 0.000 0.000 0.287 57 V C -0.436 175.673 176.094 0.024 0.000 1.051 57 V CA -0.290 62.029 62.300 0.032 0.000 1.010 57 V CB 1.107 32.954 31.823 0.040 0.000 0.988 57 V HN 0.848 nan 8.190 nan 0.000 0.478 58 V N 6.650 126.575 119.914 0.019 0.000 2.311 58 V HA 0.774 4.894 4.120 0.000 0.000 0.275 58 V C 0.660 176.760 176.094 0.009 0.000 1.022 58 V CA 0.240 62.549 62.300 0.015 0.000 0.830 58 V CB 0.547 32.378 31.823 0.013 0.000 1.012 58 V HN 1.313 nan 8.190 nan 0.000 0.452 59 A N 3.999 126.823 122.820 0.007 0.000 2.320 59 A HA 0.811 5.131 4.320 0.000 0.000 0.334 59 A C -0.308 177.277 177.584 0.003 0.000 1.147 59 A CA -0.643 51.393 52.037 -0.002 0.000 0.820 59 A CB 1.274 20.266 19.000 -0.012 0.000 1.218 59 A HN 0.765 nan 8.150 nan 0.000 0.482 60 E N 1.299 121.500 120.200 0.000 0.000 2.155 60 E HA 0.407 4.757 4.350 0.000 0.000 0.264 60 E C -0.895 175.712 176.600 0.011 0.000 0.886 60 E CA -0.602 55.803 56.400 0.009 0.000 0.752 60 E CB 1.652 31.356 29.700 0.008 0.000 1.133 60 E HN 0.644 nan 8.360 nan 0.000 0.414 61 V N 6.632 126.563 119.914 0.027 0.000 2.599 61 V HA -0.065 4.055 4.120 0.000 0.000 0.300 61 V C 0.620 176.745 176.094 0.053 0.000 1.034 61 V CA 0.168 62.495 62.300 0.044 0.000 1.115 61 V CB 0.401 32.280 31.823 0.094 0.000 0.934 61 V HN 0.810 nan 8.190 nan 0.000 0.485 62 L N 6.150 127.402 121.223 0.049 0.000 2.200 62 L HA 0.518 4.858 4.340 0.000 0.000 0.200 62 L C 1.126 178.050 176.870 0.089 0.000 1.072 62 L CA 1.607 56.476 54.840 0.050 0.000 0.787 62 L CB -1.259 40.817 42.059 0.028 0.000 0.957 62 L HN 0.910 nan 8.230 nan 0.000 0.459 63 G N -2.177 106.707 108.800 0.139 0.000 2.488 63 G HA2 0.422 4.382 3.960 0.000 0.000 0.301 63 G HA3 0.422 4.382 3.960 0.000 0.000 0.301 63 G C -1.881 173.222 174.900 0.338 0.000 1.339 63 G CA -0.507 44.726 45.100 0.221 0.000 0.803 63 G HN 0.126 nan 8.290 nan 0.000 0.482 64 H N -1.220 117.887 119.070 0.062 0.000 2.529 64 H HA 0.739 5.295 4.556 0.000 0.000 0.348 64 H C 0.407 175.696 175.328 -0.064 0.000 1.079 64 H CA 0.277 56.348 56.048 0.037 0.000 1.198 64 H CB 1.825 31.584 29.762 -0.004 0.000 1.521 64 H HN 0.887 nan 8.280 nan 0.000 0.514 65 G N 1.990 110.646 108.800 -0.240 0.000 2.660 65 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 65 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 65 G C -0.706 173.545 174.900 -1.080 0.000 1.369 65 G CA -0.898 43.798 45.100 -0.674 0.000 0.912 65 G HN 0.451 nan 8.290 nan 0.000 0.479 66 R N -1.170 118.952 120.500 -0.630 0.000 2.517 66 R HA 0.674 5.014 4.340 0.000 0.000 0.250 66 R C 0.367 176.443 176.300 -0.373 0.000 1.213 66 R CA 0.127 55.966 56.100 -0.435 0.000 1.146 66 R CB 1.057 31.219 30.300 -0.229 0.000 1.279 66 R HN 0.655 nan 8.270 nan 0.000 0.597 67 G N 0.502 109.204 108.800 -0.164 0.000 2.666 67 G HA2 0.292 4.252 3.960 0.000 0.000 0.303 67 G HA3 0.292 4.252 3.960 0.000 0.000 0.303 67 G C -1.274 173.621 174.900 -0.008 0.000 1.412 67 G CA -0.714 44.377 45.100 -0.016 0.000 0.979 67 G HN 0.299 nan 8.290 nan 0.000 0.507 68 K N 1.422 121.837 120.400 0.024 0.000 2.378 68 K HA -0.178 4.142 4.320 0.000 0.000 0.250 68 K C 1.062 177.671 176.600 0.015 0.000 1.125 68 K CA 0.385 56.683 56.287 0.019 0.000 1.192 68 K CB 0.027 32.548 32.500 0.035 0.000 0.751 68 K HN 0.658 nan 8.250 nan 0.000 0.502 69 K N 3.087 123.487 120.400 0.000 0.000 2.584 69 K HA -0.039 4.281 4.320 0.000 0.000 0.277 69 K C -0.464 176.157 176.600 0.034 0.000 0.960 69 K CA 0.800 57.092 56.287 0.007 0.000 0.975 69 K CB 0.284 32.786 32.500 0.003 0.000 0.885 69 K HN 0.546 nan 8.250 nan 0.000 0.515 70 I N 4.432 125.037 120.570 0.059 0.000 2.548 70 I HA 0.153 4.323 4.170 0.000 0.000 0.287 70 I C -1.000 175.158 176.117 0.070 0.000 1.103 70 I CA -0.786 60.556 61.300 0.069 0.000 1.049 70 I CB 1.589 39.648 38.000 0.099 0.000 1.232 70 I HN 0.462 nan 8.210 nan 0.000 0.429 71 L N 6.908 128.159 121.223 0.046 0.000 2.315 71 L HA 0.282 4.622 4.340 0.000 0.000 0.283 71 L C -0.234 176.659 176.870 0.038 0.000 1.089 71 L CA -0.437 54.426 54.840 0.039 0.000 0.833 71 L CB 0.717 42.790 42.059 0.023 0.000 1.170 71 L HN 0.298 nan 8.230 nan 0.000 0.442 72 V N 2.635 122.573 119.914 0.041 0.000 2.304 72 V HA 0.257 4.377 4.120 0.000 0.000 0.269 72 V C 0.386 176.498 176.094 0.031 0.000 1.036 72 V CA -0.384 61.935 62.300 0.031 0.000 0.840 72 V CB 0.753 32.589 31.823 0.021 0.000 1.036 72 V HN 0.818 nan 8.190 nan 0.000 0.466 73 S N 5.186 120.908 115.700 0.035 0.000 2.451 73 S HA 0.655 5.125 4.470 0.000 0.000 0.301 73 S C -0.657 173.987 174.600 0.073 0.000 1.116 73 S CA -0.848 57.377 58.200 0.040 0.000 1.093 73 S CB 1.320 64.541 63.200 0.035 0.000 1.017 73 S HN 0.651 nan 8.310 nan 0.000 0.482 74 K N 2.585 123.028 120.400 0.072 0.000 2.244 74 K HA 0.548 4.868 4.320 0.000 0.000 0.260 74 K C -1.532 175.175 176.600 0.178 0.000 0.951 74 K CA -0.544 55.830 56.287 0.144 0.000 0.826 74 K CB 1.604 34.216 32.500 0.187 0.000 1.108 74 K HN 0.690 nan 8.250 nan 0.000 0.433 75 F N 2.299 122.314 119.950 0.108 0.000 2.573 75 F HA 0.371 4.898 4.527 0.000 0.000 0.316 75 F C -1.308 174.603 175.800 0.185 0.000 1.148 75 F CA -0.665 57.399 58.000 0.108 0.000 0.940 75 F CB 1.448 40.475 39.000 0.044 0.000 1.214 75 F HN 0.244 nan 8.300 nan 0.000 0.448 76 K N 5.189 125.299 120.400 -0.482 0.000 2.358 76 K HA 0.727 5.047 4.320 0.000 0.000 0.260 76 K C -0.352 175.751 176.600 -0.828 0.000 0.956 76 K CA -0.827 55.211 56.287 -0.415 0.000 0.834 76 K CB 1.742 34.149 32.500 -0.155 0.000 1.102 76 K HN 0.767 nan 8.250 nan 0.000 0.431 77 A N 2.968 125.446 122.820 -0.571 0.000 2.507 77 A HA 0.049 4.369 4.320 0.000 0.000 0.235 77 A C -0.263 177.222 177.584 -0.166 0.000 1.070 77 A CA 0.155 52.015 52.037 -0.295 0.000 0.768 77 A CB -0.106 18.921 19.000 0.045 0.000 1.011 77 A HN 0.904 nan 8.150 nan 0.000 0.502 78 K N -0.638 119.733 120.400 -0.049 0.000 3.602 78 K HA -0.134 4.186 4.320 0.000 0.000 0.274 78 K C 0.013 176.583 176.600 -0.050 0.000 0.864 78 K CA 0.774 57.049 56.287 -0.020 0.000 0.682 78 K CB -1.312 31.188 32.500 -0.001 0.000 1.576 78 K HN 0.970 nan 8.250 nan 0.000 0.447 79 V N -0.248 119.624 119.914 -0.069 0.000 3.991 79 V HA -0.074 4.046 4.120 0.000 0.000 0.287 79 V C -0.603 175.481 176.094 -0.017 0.000 1.744 79 V CA 0.322 62.593 62.300 -0.048 0.000 1.275 79 V CB 0.318 32.099 31.823 -0.072 0.000 0.997 79 V HN 0.565 nan 8.190 nan 0.000 0.373 80 Q N -0.440 119.343 119.800 -0.029 0.000 2.504 80 Q HA -0.228 4.112 4.340 0.000 0.000 0.274 80 Q C -0.519 175.496 176.000 0.024 0.000 1.103 80 Q CA 1.322 57.129 55.803 0.007 0.000 0.962 80 Q CB -2.368 26.384 28.738 0.022 0.000 1.322 80 Q HN 0.851 nan 8.270 nan 0.000 0.500 81 Y N 0.546 120.745 120.300 -0.168 0.000 2.491 81 Y HA 0.536 5.086 4.550 0.000 0.000 0.334 81 Y C -0.073 175.767 175.900 -0.101 0.000 0.969 81 Y CA -0.711 57.308 58.100 -0.135 0.000 1.241 81 Y CB 0.619 38.985 38.460 -0.157 0.000 1.105 81 Y HN -0.043 nan 8.280 nan 0.000 0.503 82 R N 4.646 124.871 120.500 -0.458 0.000 2.628 82 R HA 0.620 4.960 4.340 0.000 0.000 0.288 82 R C -1.300 174.773 176.300 -0.379 0.000 0.980 82 R CA -0.873 55.071 56.100 -0.260 0.000 0.891 82 R CB 1.683 31.982 30.300 -0.002 0.000 1.188 82 R HN 0.550 nan 8.270 nan 0.000 0.450 83 R N 1.760 122.098 120.500 -0.270 0.000 2.604 83 R HA 0.392 4.732 4.340 0.000 0.000 0.281 83 R C -1.097 175.163 176.300 -0.067 0.000 1.020 83 R CA -0.928 55.058 56.100 -0.189 0.000 0.899 83 R CB 2.786 32.951 30.300 -0.225 0.000 1.205 83 R HN 0.469 nan 8.270 nan 0.000 0.450 84 K N 2.453 122.828 120.400 -0.042 0.000 2.358 84 K HA 0.371 4.691 4.320 0.000 0.000 0.260 84 K C -1.034 175.568 176.600 0.003 0.000 0.956 84 K CA -0.618 55.662 56.287 -0.011 0.000 0.834 84 K CB 1.186 33.680 32.500 -0.009 0.000 1.102 84 K HN 0.216 nan 8.250 nan 0.000 0.431 85 K N 1.332 121.744 120.400 0.019 0.000 2.316 85 K HA 0.528 4.848 4.320 0.000 0.000 0.251 85 K C -1.050 175.581 176.600 0.052 0.000 0.934 85 K CA -0.610 55.699 56.287 0.036 0.000 0.802 85 K CB 2.131 34.656 32.500 0.042 0.000 1.171 85 K HN 0.655 nan 8.250 nan 0.000 0.426 86 G N 1.833 110.669 108.800 0.060 0.000 2.468 86 G HA2 0.315 4.275 3.960 0.000 0.000 0.315 86 G HA3 0.315 4.275 3.960 0.000 0.000 0.315 86 G C -1.484 173.475 174.900 0.097 0.000 1.203 86 G CA -0.188 44.948 45.100 0.060 0.000 0.962 86 G HN 0.618 nan 8.290 nan 0.000 0.476 87 H N 2.184 121.258 119.070 0.006 0.000 2.718 87 H HA 0.472 5.028 4.556 0.000 0.000 0.295 87 H C 0.039 175.370 175.328 0.006 0.000 1.051 87 H CA -0.643 55.409 56.048 0.007 0.000 1.260 87 H CB 0.602 30.372 29.762 0.013 0.000 1.403 87 H HN 0.368 nan 8.280 nan 0.000 0.488 88 R N 3.990 124.270 120.500 -0.367 0.000 2.239 88 R HA 0.192 4.532 4.340 0.000 0.000 0.332 88 R C -0.446 175.600 176.300 -0.424 0.000 0.988 88 R CA -0.761 55.179 56.100 -0.268 0.000 0.859 88 R CB 1.197 31.399 30.300 -0.163 0.000 1.148 88 R HN 0.557 nan 8.270 nan 0.000 0.482 89 Q N 4.740 124.348 119.800 -0.320 0.000 2.286 89 Q HA 0.200 4.540 4.340 0.000 0.000 0.257 89 Q C -2.003 173.933 176.000 -0.106 0.000 0.941 89 Q CA -1.584 54.105 55.803 -0.190 0.000 0.912 89 Q CB 1.478 30.260 28.738 0.074 0.000 1.192 89 Q HN 0.371 nan 8.270 nan 0.000 0.410 90 P HA 0.127 nan 4.420 nan 0.000 0.274 90 P C -1.133 176.153 177.300 -0.023 0.000 1.246 90 P CA 0.087 63.102 63.100 -0.143 0.000 0.795 90 P CB 0.600 32.242 31.700 -0.096 0.000 1.006 91 Y N -2.945 117.322 120.300 -0.055 0.000 2.840 91 Y HA 0.685 5.235 4.550 0.000 0.000 0.324 91 Y C -0.817 174.981 175.900 -0.169 0.000 1.378 91 Y CA -1.270 56.778 58.100 -0.087 0.000 1.077 91 Y CB -0.019 38.401 38.460 -0.068 0.000 1.361 91 Y HN 0.409 nan 8.280 nan 0.000 0.459 92 T N -2.005 112.677 114.554 0.212 0.000 3.816 92 T HA 0.215 4.565 4.350 0.000 0.000 0.232 92 T C -0.646 174.016 174.700 -0.063 0.000 1.125 92 T CA -0.458 61.606 62.100 -0.060 0.000 1.609 92 T CB -0.152 68.504 68.868 -0.352 0.000 0.805 92 T HN 0.847 nan 8.240 nan 0.000 0.647 93 E N 2.293 122.467 120.200 -0.043 0.000 3.490 93 E HA -0.047 4.303 4.350 0.000 0.000 0.232 93 E C -0.435 176.115 176.600 -0.083 0.000 0.943 93 E CA 0.330 56.638 56.400 -0.154 0.000 0.933 93 E CB 0.008 29.646 29.700 -0.103 0.000 0.890 93 E HN 0.612 nan 8.360 nan 0.000 0.576 94 L N 4.391 125.546 121.223 -0.114 0.000 2.365 94 L HA 0.530 4.870 4.340 0.000 0.000 0.267 94 L C -0.062 176.765 176.870 -0.072 0.000 1.033 94 L CA -1.069 53.727 54.840 -0.074 0.000 0.802 94 L CB 1.107 43.117 42.059 -0.082 0.000 1.267 94 L HN 0.511 nan 8.230 nan 0.000 0.457 95 L N 2.656 123.852 121.223 -0.045 0.000 2.404 95 L HA 0.402 4.742 4.340 0.000 0.000 0.272 95 L C -0.741 176.111 176.870 -0.030 0.000 0.980 95 L CA -0.658 54.158 54.840 -0.040 0.000 0.836 95 L CB 1.717 43.760 42.059 -0.026 0.000 1.238 95 L HN 0.406 nan 8.230 nan 0.000 0.408 96 I N 5.676 126.226 120.570 -0.034 0.000 2.581 96 I HA 0.034 4.204 4.170 0.000 0.000 0.285 96 I C 1.298 177.407 176.117 -0.012 0.000 1.129 96 I CA 0.289 61.577 61.300 -0.021 0.000 1.397 96 I CB 0.693 38.679 38.000 -0.022 0.000 1.399 96 I HN 0.624 nan 8.210 nan 0.000 0.537 97 K N 5.703 126.100 120.400 -0.004 0.000 2.121 97 K HA 0.103 4.423 4.320 0.000 0.000 0.203 97 K C 0.414 177.016 176.600 0.003 0.000 1.041 97 K CA 0.838 57.124 56.287 -0.001 0.000 0.969 97 K CB 0.458 32.959 32.500 0.002 0.000 0.799 97 K HN 0.779 nan 8.250 nan 0.000 0.456 98 E N 0.500 120.704 120.200 0.008 0.000 2.423 98 E HA 0.260 4.611 4.350 0.000 0.000 0.280 98 E C -0.457 176.154 176.600 0.018 0.000 1.030 98 E CA -0.682 55.725 56.400 0.012 0.000 0.812 98 E CB 1.309 31.016 29.700 0.012 0.000 1.313 98 E HN -0.052 nan 8.360 nan 0.000 0.456 99 I N -0.439 120.146 120.570 0.024 0.000 2.886 99 I HA 0.298 4.468 4.170 0.000 0.000 0.311 99 I C -0.089 176.046 176.117 0.030 0.000 1.287 99 I CA -0.827 60.492 61.300 0.033 0.000 0.995 99 I CB -0.536 37.493 38.000 0.048 0.000 1.962 99 I HN 0.551 nan 8.210 nan 0.000 0.586 100 R N 1.901 122.415 120.500 0.023 0.000 2.421 100 R HA 0.670 5.010 4.340 0.000 0.000 0.305 100 R C 0.059 176.371 176.300 0.020 0.000 1.039 100 R CA 0.020 56.132 56.100 0.020 0.000 1.003 100 R CB 0.341 30.650 30.300 0.016 0.000 0.959 100 R HN 0.640 nan 8.270 nan 0.000 0.427 101 G N 0.000 108.811 108.800 0.019 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.110 45.100 0.016 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925