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 3oh7_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 0.000 176.483 176.300 0.306 0.000 1.140 1 M CA 0.000 55.378 55.300 0.130 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 F N -0.785 119.172 119.950 0.012 0.000 2.550 2 F HA 0.569 5.096 4.527 0.000 0.000 0.269 2 F C -1.154 174.657 175.800 0.018 0.000 1.288 2 F CA 1.028 59.036 58.000 0.014 0.000 1.062 2 F CB -0.360 38.647 39.000 0.012 0.000 2.161 2 F HN 0.868 nan 8.300 nan 0.000 0.183 3 A N 0.871 123.749 122.820 0.097 0.000 2.435 3 A HA 0.090 4.410 4.320 0.000 0.000 0.686 3 A C -1.144 176.364 177.584 -0.126 0.000 0.138 3 A CA 0.158 52.199 52.037 0.007 0.000 0.024 3 A CB -1.743 17.276 19.000 0.033 0.000 3.974 3 A HN 0.766 nan 8.150 nan 0.000 0.548 4 I N 3.335 123.873 120.570 -0.053 0.000 2.503 4 I HA 0.325 4.495 4.170 0.000 0.000 0.277 4 I C 0.693 176.806 176.117 -0.007 0.000 1.078 4 I CA -0.628 60.638 61.300 -0.057 0.000 1.184 4 I CB 1.101 39.072 38.000 -0.049 0.000 1.353 4 I HN 0.729 nan 8.210 nan 0.000 0.490 5 V N 6.332 126.259 119.914 0.022 0.000 3.096 5 V HA 0.154 4.274 4.120 0.000 0.000 0.306 5 V C 0.143 176.279 176.094 0.071 0.000 1.088 5 V CA 0.185 62.516 62.300 0.052 0.000 1.129 5 V CB 1.547 33.410 31.823 0.068 0.000 1.014 5 V HN 0.744 nan 8.190 nan 0.000 0.486 6 K N 3.038 123.473 120.400 0.059 0.000 2.376 6 K HA 0.625 4.945 4.320 0.000 0.000 0.257 6 K C -0.995 175.656 176.600 0.086 0.000 0.939 6 K CA -0.336 55.981 56.287 0.050 0.000 0.809 6 K CB 1.675 34.178 32.500 0.006 0.000 1.121 6 K HN 0.882 nan 8.250 nan 0.000 0.425 7 T N 1.253 115.897 114.554 0.151 0.000 2.886 7 T HA 0.440 4.790 4.350 0.000 0.000 0.330 7 T C 0.105 174.908 174.700 0.171 0.000 1.488 7 T CA 0.523 62.705 62.100 0.136 0.000 1.054 7 T CB 1.126 70.057 68.868 0.104 0.000 1.348 7 T HN 0.871 nan 8.240 nan 0.000 0.489 8 G N 1.138 110.000 108.800 0.104 0.000 2.187 8 G HA2 0.061 4.021 3.960 0.000 0.000 0.261 8 G HA3 0.061 4.021 3.960 0.000 0.000 0.261 8 G C 1.400 176.346 174.900 0.076 0.000 1.000 8 G CA 1.236 46.398 45.100 0.103 0.000 0.718 8 G HN 2.320 nan 8.290 nan 0.000 0.519 9 G N -1.894 106.933 108.800 0.046 0.000 2.153 9 G HA2 -0.189 3.771 3.960 0.000 0.000 0.252 9 G HA3 -0.189 3.771 3.960 0.000 0.000 0.252 9 G C 0.129 175.010 174.900 -0.032 0.000 0.994 9 G CA 1.373 46.479 45.100 0.009 0.000 0.698 9 G HN 1.211 nan 8.290 nan 0.000 0.521 10 K N -0.245 120.124 120.400 -0.052 0.000 2.477 10 K HA 0.634 4.954 4.320 0.000 0.000 0.255 10 K C -0.059 176.288 176.600 -0.422 0.000 0.952 10 K CA -0.849 55.291 56.287 -0.246 0.000 0.826 10 K CB 1.595 33.931 32.500 -0.273 0.000 1.331 10 K HN 0.375 nan 8.250 nan 0.000 0.437 11 Q N 1.605 121.048 119.800 -0.594 0.000 2.345 11 Q HA 0.536 4.876 4.340 0.000 0.000 0.268 11 Q C -1.142 174.414 176.000 -0.739 0.000 1.054 11 Q CA -0.925 54.590 55.803 -0.481 0.000 0.835 11 Q CB 1.659 30.277 28.738 -0.200 0.000 1.339 11 Q HN 0.563 nan 8.270 nan 0.000 0.447 12 Y N -0.716 119.548 120.300 -0.060 0.000 2.553 12 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 12 Y C -0.538 175.291 175.900 -0.118 0.000 1.019 12 Y CA -1.369 56.684 58.100 -0.077 0.000 1.032 12 Y CB 2.047 40.468 38.460 -0.064 0.000 1.284 12 Y HN 0.645 nan 8.280 nan 0.000 0.466 13 R N 1.955 122.451 120.500 -0.005 0.000 2.248 13 R HA 0.509 4.849 4.340 0.000 0.000 0.337 13 R C -1.681 174.539 176.300 -0.133 0.000 1.106 13 R CA -0.310 55.680 56.100 -0.183 0.000 0.959 13 R CB -0.141 29.982 30.300 -0.295 0.000 1.075 13 R HN 0.552 nan 8.270 nan 0.000 0.480 14 V N 3.032 122.878 119.914 -0.114 0.000 2.465 14 V HA 0.353 4.473 4.120 0.000 0.000 0.279 14 V C 0.467 176.517 176.094 -0.074 0.000 1.045 14 V CA -0.655 61.602 62.300 -0.072 0.000 0.938 14 V CB 1.276 33.075 31.823 -0.041 0.000 0.986 14 V HN 0.719 nan 8.190 nan 0.000 0.467 15 E N 5.243 125.420 120.200 -0.038 0.000 2.405 15 E HA 0.400 4.750 4.350 0.000 0.000 0.249 15 E C -1.704 174.906 176.600 0.018 0.000 1.028 15 E CA -1.959 54.442 56.400 0.002 0.000 0.897 15 E CB 1.608 31.314 29.700 0.011 0.000 1.262 15 E HN 0.361 nan 8.360 nan 0.000 0.442 16 P HA -0.123 nan 4.420 nan 0.000 0.217 16 P C 0.272 177.583 177.300 0.018 0.000 1.151 16 P CA 1.205 64.323 63.100 0.031 0.000 0.849 16 P CB 0.302 32.023 31.700 0.035 0.000 0.787 17 G N 0.196 109.003 108.800 0.013 0.000 2.182 17 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 17 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 17 G C -1.105 173.795 174.900 0.001 0.000 1.409 17 G CA -0.208 44.896 45.100 0.007 0.000 1.153 17 G HN 0.173 nan 8.290 nan 0.000 0.586 18 L N -0.852 120.367 121.223 -0.007 0.000 2.963 18 L HA 1.081 5.421 4.340 0.000 0.000 0.273 18 L C -1.180 175.676 176.870 -0.023 0.000 1.078 18 L CA -1.779 53.053 54.840 -0.013 0.000 0.970 18 L CB 0.991 43.040 42.059 -0.016 0.000 1.564 18 L HN 0.657 nan 8.230 nan 0.000 0.381 19 K N -0.807 119.574 120.400 -0.031 0.000 2.931 19 K HA 0.783 5.103 4.320 0.000 0.000 0.292 19 K C -2.098 174.465 176.600 -0.060 0.000 1.077 19 K CA -0.213 56.040 56.287 -0.056 0.000 0.829 19 K CB 0.689 33.154 32.500 -0.058 0.000 1.488 19 K HN 0.761 nan 8.250 nan 0.000 0.358 20 L N 0.397 121.559 121.223 -0.101 0.000 2.177 20 L HA 0.698 5.038 4.340 0.000 0.000 0.255 20 L C -0.354 176.441 176.870 -0.125 0.000 1.065 20 L CA -1.027 53.755 54.840 -0.098 0.000 0.982 20 L CB 1.056 43.056 42.059 -0.099 0.000 1.559 20 L HN 0.574 nan 8.230 nan 0.000 0.492 21 R N -1.011 119.424 120.500 -0.107 0.000 2.577 21 R HA 0.480 4.820 4.340 0.000 0.000 0.269 21 R C 0.021 176.224 176.300 -0.162 0.000 1.084 21 R CA -0.376 55.672 56.100 -0.087 0.000 1.163 21 R CB 0.646 30.930 30.300 -0.026 0.000 1.100 21 R HN 0.304 nan 8.270 nan 0.000 0.547 22 V N -0.423 119.428 119.914 -0.105 0.000 3.408 22 V HA 0.189 4.309 4.120 0.000 0.000 0.263 22 V C -0.777 175.330 176.094 0.022 0.000 1.503 22 V CA 0.135 62.370 62.300 -0.109 0.000 1.046 22 V CB -0.063 31.671 31.823 -0.148 0.000 0.851 22 V HN 0.886 nan 8.190 nan 0.000 0.435 23 E N 0.390 120.618 120.200 0.048 0.000 7.040 23 E HA -0.082 4.268 4.350 0.000 0.000 0.446 23 E C -0.319 176.317 176.600 0.061 0.000 0.656 23 E CA -0.103 56.364 56.400 0.112 0.000 2.103 23 E CB -0.044 29.745 29.700 0.148 0.000 0.882 23 E HN 0.277 nan 8.360 nan 0.000 0.262 24 K N 3.374 123.811 120.400 0.062 0.000 2.454 24 K HA -0.130 4.191 4.320 0.000 0.000 0.261 24 K C -0.578 176.027 176.600 0.009 0.000 1.053 24 K CA 0.951 57.254 56.287 0.027 0.000 1.159 24 K CB 0.040 32.545 32.500 0.008 0.000 0.786 24 K HN 0.326 nan 8.250 nan 0.000 0.485 25 L N 2.978 124.196 121.223 -0.009 0.000 2.333 25 L HA 0.179 4.519 4.340 0.000 0.000 0.269 25 L C 1.193 178.056 176.870 -0.012 0.000 1.010 25 L CA -0.655 54.169 54.840 -0.027 0.000 0.818 25 L CB 1.442 43.452 42.059 -0.083 0.000 1.306 25 L HN 0.656 nan 8.230 nan 0.000 0.430 26 D N 1.684 122.078 120.400 -0.010 0.000 2.358 26 D HA -0.034 4.606 4.640 0.000 0.000 0.241 26 D C 0.952 177.261 176.300 0.014 0.000 1.094 26 D CA 0.104 54.106 54.000 0.003 0.000 0.907 26 D CB 0.538 41.338 40.800 0.001 0.000 0.893 26 D HN 0.634 nan 8.370 nan 0.000 0.528 27 A N 1.210 124.037 122.820 0.011 0.000 2.358 27 A HA -0.036 4.284 4.320 0.000 0.000 0.232 27 A C 1.491 179.151 177.584 0.126 0.000 1.498 27 A CA 0.133 52.204 52.037 0.056 0.000 1.400 27 A CB -0.738 18.249 19.000 -0.021 0.000 0.852 27 A HN 0.382 nan 8.150 nan 0.000 0.605 28 E N 0.225 120.467 120.200 0.070 0.000 2.330 28 E HA -0.243 4.107 4.350 0.000 0.000 0.239 28 E C -1.472 175.166 176.600 0.064 0.000 1.097 28 E CA 1.428 57.862 56.400 0.056 0.000 1.031 28 E CB -2.328 27.391 29.700 0.032 0.000 0.885 28 E HN 0.565 nan 8.360 nan 0.000 0.479 29 P HA 0.136 nan 4.420 nan 0.000 0.282 29 P C 0.772 178.052 177.300 -0.033 0.000 1.249 29 P CA 0.303 63.412 63.100 0.015 0.000 0.806 29 P CB 1.460 33.162 31.700 0.003 0.000 0.984 30 G N 1.860 110.590 108.800 -0.117 0.000 2.422 30 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 30 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 30 G C 0.961 175.616 174.900 -0.408 0.000 1.146 30 G CA 0.573 45.492 45.100 -0.303 0.000 0.769 30 G HN 0.637 nan 8.290 nan 0.000 0.547 31 A N 0.773 123.476 122.820 -0.194 0.000 2.810 31 A HA 0.522 4.842 4.320 0.000 0.000 0.247 31 A C 0.646 178.177 177.584 -0.089 0.000 1.576 31 A CA 0.493 52.449 52.037 -0.136 0.000 1.294 31 A CB -0.719 18.239 19.000 -0.070 0.000 0.976 31 A HN 0.291 nan 8.150 nan 0.000 0.631 32 T N -1.775 112.712 114.554 -0.111 0.000 2.831 32 T HA 0.654 5.004 4.350 0.000 0.000 0.287 32 T C -0.700 174.120 174.700 0.201 0.000 1.070 32 T CA -0.668 61.484 62.100 0.088 0.000 1.010 32 T CB 1.861 70.847 68.868 0.197 0.000 1.264 32 T HN 0.189 nan 8.240 nan 0.000 0.532 33 V N 0.748 120.759 119.914 0.162 0.000 2.567 33 V HA 0.536 4.656 4.120 0.000 0.000 0.298 33 V C -0.477 175.650 176.094 0.055 0.000 1.047 33 V CA -0.809 61.564 62.300 0.120 0.000 0.880 33 V CB 1.535 33.398 31.823 0.068 0.000 1.009 33 V HN 0.958 nan 8.190 nan 0.000 0.429 34 E N 4.098 124.297 120.200 -0.001 0.000 2.222 34 E HA 0.785 5.135 4.350 0.000 0.000 0.267 34 E C -1.165 175.422 176.600 -0.021 0.000 0.963 34 E CA -0.887 55.496 56.400 -0.027 0.000 0.837 34 E CB 1.935 31.592 29.700 -0.071 0.000 1.183 34 E HN 0.738 nan 8.360 nan 0.000 0.403 35 L N 1.211 122.427 121.223 -0.012 0.000 2.307 35 L HA 0.761 5.101 4.340 0.000 0.000 0.284 35 L C -2.560 174.305 176.870 -0.009 0.000 1.023 35 L CA -2.062 52.774 54.840 -0.007 0.000 0.810 35 L CB 1.275 43.335 42.059 0.002 0.000 1.231 35 L HN 0.359 nan 8.230 nan 0.000 0.423 36 P HA 0.407 nan 4.420 nan 0.000 0.292 36 P C -0.826 176.479 177.300 0.009 0.000 1.313 36 P CA -0.874 62.226 63.100 -0.000 0.000 0.965 36 P CB 1.885 33.584 31.700 -0.000 0.000 1.303 37 V N 1.225 121.147 119.914 0.012 0.000 2.583 37 V HA -0.113 4.007 4.120 0.000 0.000 0.302 37 V C 1.060 177.164 176.094 0.016 0.000 1.033 37 V CA 0.165 62.473 62.300 0.013 0.000 1.194 37 V CB -1.232 30.598 31.823 0.012 0.000 0.879 37 V HN 0.461 nan 8.190 nan 0.000 0.482 38 L N 4.956 126.189 121.223 0.016 0.000 2.475 38 L HA 0.478 4.818 4.340 0.000 0.000 0.253 38 L C 0.568 177.449 176.870 0.018 0.000 1.198 38 L CA 0.428 55.279 54.840 0.020 0.000 0.814 38 L CB 0.974 43.047 42.059 0.023 0.000 1.134 38 L HN 0.550 nan 8.230 nan 0.000 0.478 39 L N 1.990 123.226 121.223 0.022 0.000 3.610 39 L HA 0.423 4.763 4.340 0.000 0.000 0.362 39 L C -1.335 175.553 176.870 0.028 0.000 1.003 39 L CA 0.277 55.127 54.840 0.018 0.000 1.443 39 L CB 0.373 42.436 42.059 0.006 0.000 2.184 39 L HN 0.650 nan 8.230 nan 0.000 0.613 40 L N -1.734 119.517 121.223 0.046 0.000 2.545 40 L HA 0.848 5.188 4.340 0.000 0.000 0.258 40 L C 0.783 177.726 176.870 0.123 0.000 0.942 40 L CA 0.034 54.920 54.840 0.075 0.000 0.855 40 L CB 0.647 42.755 42.059 0.082 0.000 1.374 40 L HN 0.008 nan 8.230 nan 0.000 0.411 41 G N 2.214 111.079 108.800 0.109 0.000 2.957 41 G HA2 0.225 4.185 3.960 0.000 0.000 0.207 41 G HA3 0.225 4.185 3.960 0.000 0.000 0.207 41 G C 0.777 175.783 174.900 0.177 0.000 1.389 41 G CA 1.926 47.089 45.100 0.105 0.000 0.796 41 G HN 2.072 nan 8.290 nan 0.000 0.704 42 G N -2.125 106.762 108.800 0.146 0.000 3.468 42 G HA2 0.094 4.054 3.960 0.000 0.000 0.219 42 G HA3 0.094 4.054 3.960 0.000 0.000 0.219 42 G C 0.455 175.171 174.900 -0.308 0.000 0.968 42 G CA 1.008 46.165 45.100 0.094 0.000 0.851 42 G HN 1.149 nan 8.290 nan 0.000 0.524 43 E N -0.668 119.427 120.200 -0.175 0.000 4.520 43 E HA -0.247 4.103 4.350 0.000 0.000 0.303 43 E C 1.079 177.596 176.600 -0.139 0.000 0.697 43 E CA 1.612 57.897 56.400 -0.192 0.000 1.710 43 E CB -1.331 28.184 29.700 -0.308 0.000 1.812 43 E HN 0.568 nan 8.360 nan 0.000 0.436 44 K N -0.291 120.032 120.400 -0.128 0.000 2.251 44 K HA 0.010 4.330 4.320 0.000 0.000 0.247 44 K C 0.891 177.464 176.600 -0.046 0.000 1.098 44 K CA 1.208 57.450 56.287 -0.075 0.000 0.800 44 K CB -0.010 32.464 32.500 -0.043 0.000 1.086 44 K HN 0.126 nan 8.250 nan 0.000 0.520 45 T N 0.063 114.599 114.554 -0.028 0.000 3.113 45 T HA -0.025 4.325 4.350 0.000 0.000 0.263 45 T C 1.496 176.190 174.700 -0.011 0.000 1.143 45 T CA 0.370 62.459 62.100 -0.019 0.000 1.090 45 T CB 0.093 68.953 68.868 -0.013 0.000 0.922 45 T HN 0.216 nan 8.240 nan 0.000 0.521 46 V N -0.167 119.743 119.914 -0.007 0.000 2.951 46 V HA 0.153 4.273 4.120 0.000 0.000 0.255 46 V C 1.261 177.355 176.094 0.000 0.000 1.088 46 V CA 0.555 62.856 62.300 0.001 0.000 1.109 46 V CB 0.129 31.959 31.823 0.011 0.000 0.724 46 V HN 0.366 nan 8.190 nan 0.000 0.471 47 V N -1.921 117.988 119.914 -0.009 0.000 4.199 47 V HA 0.543 4.663 4.120 0.000 0.000 0.336 47 V C 0.280 176.358 176.094 -0.027 0.000 1.918 47 V CA 0.395 62.689 62.300 -0.010 0.000 0.912 47 V CB 0.838 32.664 31.823 0.005 0.000 0.858 47 V HN 0.468 nan 8.190 nan 0.000 0.459 48 G N 0.842 109.629 108.800 -0.023 0.000 2.542 48 G HA2 0.195 4.155 3.960 0.000 0.000 0.223 48 G HA3 0.195 4.155 3.960 0.000 0.000 0.223 48 G C -0.244 174.649 174.900 -0.011 0.000 1.041 48 G CA 0.352 45.428 45.100 -0.040 0.000 0.928 48 G HN 0.970 nan 8.290 nan 0.000 0.558 49 T N 2.563 117.124 114.554 0.011 0.000 2.847 49 T HA 0.619 4.969 4.350 0.000 0.000 0.291 49 T C -1.575 173.144 174.700 0.032 0.000 0.998 49 T CA -0.837 61.274 62.100 0.018 0.000 0.967 49 T CB 3.060 71.936 68.868 0.013 0.000 0.954 49 T HN 0.141 nan 8.240 nan 0.000 0.441 50 P HA 0.546 nan 4.420 nan 0.000 0.290 50 P C -0.562 176.754 177.300 0.026 0.000 1.352 50 P CA -0.010 63.112 63.100 0.036 0.000 0.784 50 P CB 0.422 32.140 31.700 0.030 0.000 1.871 51 V N -3.646 116.280 119.914 0.020 0.000 3.221 51 V HA -0.157 3.963 4.120 0.000 0.000 0.466 51 V C 0.568 176.668 176.094 0.011 0.000 0.688 51 V CA -0.268 62.040 62.300 0.014 0.000 1.995 51 V CB -1.350 30.481 31.823 0.013 0.000 2.455 51 V HN 0.225 nan 8.190 nan 0.000 0.494 52 V N 1.506 121.424 119.914 0.008 0.000 2.942 52 V HA 0.286 4.406 4.120 0.000 0.000 0.329 52 V C 0.927 177.024 176.094 0.004 0.000 1.467 52 V CA 1.806 64.109 62.300 0.005 0.000 1.555 52 V CB -1.293 30.532 31.823 0.004 0.000 1.204 52 V HN 1.371 nan 8.190 nan 0.000 0.439 53 E N 0.925 121.128 120.200 0.005 0.000 3.698 53 E HA -0.121 4.229 4.350 0.000 0.000 0.347 53 E C 1.185 177.790 176.600 0.007 0.000 0.791 53 E CA 0.983 57.386 56.400 0.004 0.000 1.296 53 E CB -1.682 28.019 29.700 0.002 0.000 1.635 53 E HN 1.008 nan 8.360 nan 0.000 0.382 54 G N 0.579 109.386 108.800 0.011 0.000 2.481 54 G HA2 -0.217 3.743 3.960 0.000 0.000 0.328 54 G HA3 -0.217 3.743 3.960 0.000 0.000 0.328 54 G C 0.746 175.653 174.900 0.013 0.000 0.890 54 G CA 0.926 46.034 45.100 0.014 0.000 0.833 54 G HN 1.355 nan 8.290 nan 0.000 0.509 55 A N 0.408 123.233 122.820 0.010 0.000 3.051 55 A HA 0.521 4.841 4.320 0.000 0.000 0.275 55 A C 1.380 178.970 177.584 0.009 0.000 1.900 55 A CA 0.786 52.828 52.037 0.009 0.000 1.496 55 A CB -0.314 18.690 19.000 0.006 0.000 1.013 55 A HN 1.141 nan 8.150 nan 0.000 0.611 56 S N -0.425 115.282 115.700 0.011 0.000 2.711 56 S HA 0.362 4.832 4.470 0.000 0.000 0.247 56 S C 0.913 175.520 174.600 0.012 0.000 1.079 56 S CA 0.194 58.401 58.200 0.012 0.000 1.050 56 S CB -0.101 63.108 63.200 0.014 0.000 0.885 56 S HN 1.052 nan 8.310 nan 0.000 0.498 57 V N -0.744 119.176 119.914 0.010 0.000 0.449 57 V HA -0.319 3.801 4.120 0.000 0.000 0.092 57 V C 1.037 177.138 176.094 0.012 0.000 2.531 57 V CA 1.775 64.081 62.300 0.010 0.000 3.708 57 V CB -1.982 29.846 31.823 0.009 0.000 0.981 57 V HN 0.614 nan 8.190 nan 0.000 1.031 58 V N 1.306 121.228 119.914 0.014 0.000 2.694 58 V HA 0.485 4.605 4.120 0.000 0.000 0.306 58 V C 0.557 176.661 176.094 0.017 0.000 1.054 58 V CA 0.887 63.197 62.300 0.017 0.000 1.161 58 V CB 0.663 32.498 31.823 0.021 0.000 0.916 58 V HN 0.942 nan 8.190 nan 0.000 0.490 59 A N 4.395 127.225 122.820 0.016 0.000 2.346 59 A HA 0.831 5.151 4.320 0.000 0.000 0.313 59 A C -0.418 177.176 177.584 0.015 0.000 1.140 59 A CA -0.911 51.134 52.037 0.014 0.000 0.826 59 A CB 1.187 20.194 19.000 0.011 0.000 1.332 59 A HN 0.840 nan 8.150 nan 0.000 0.457 60 E N 0.004 120.212 120.200 0.012 0.000 2.171 60 E HA 0.501 4.851 4.350 0.000 0.000 0.271 60 E C -1.411 175.193 176.600 0.007 0.000 0.916 60 E CA -0.748 55.659 56.400 0.011 0.000 0.774 60 E CB 2.208 31.913 29.700 0.008 0.000 1.128 60 E HN 0.263 nan 8.360 nan 0.000 0.403 61 V N 4.855 124.775 119.914 0.009 0.000 2.407 61 V HA 0.381 4.501 4.120 0.000 0.000 0.278 61 V C -0.382 175.718 176.094 0.010 0.000 1.037 61 V CA -0.421 61.885 62.300 0.010 0.000 0.900 61 V CB 0.467 32.298 31.823 0.015 0.000 0.983 61 V HN 0.488 nan 8.190 nan 0.000 0.459 62 L N 4.626 125.855 121.223 0.011 0.000 2.464 62 L HA 0.803 5.143 4.340 0.000 0.000 0.266 62 L C 0.438 177.344 176.870 0.060 0.000 0.965 62 L CA -0.552 54.299 54.840 0.018 0.000 0.833 62 L CB 1.790 43.842 42.059 -0.011 0.000 1.296 62 L HN 0.654 nan 8.230 nan 0.000 0.405 63 G N 0.130 108.987 108.800 0.094 0.000 2.531 63 G HA2 0.728 4.688 3.960 0.000 0.000 0.281 63 G HA3 0.728 4.688 3.960 0.000 0.000 0.281 63 G C -0.976 174.099 174.900 0.292 0.000 1.382 63 G CA -0.215 44.993 45.100 0.180 0.000 1.045 63 G HN 0.896 nan 8.290 nan 0.000 0.533 64 H N -2.270 116.792 119.070 -0.013 0.000 3.163 64 H HA 0.310 4.866 4.556 0.000 0.000 0.298 64 H C -0.010 175.311 175.328 -0.012 0.000 1.187 64 H CA -0.683 55.356 56.048 -0.016 0.000 1.525 64 H CB -0.155 29.596 29.762 -0.019 0.000 2.172 64 H HN 0.946 nan 8.280 nan 0.000 0.397 65 G N 2.355 111.106 108.800 -0.082 0.000 2.636 65 G HA2 0.493 4.453 3.960 0.000 0.000 0.246 65 G HA3 0.493 4.453 3.960 0.000 0.000 0.246 65 G C 0.011 174.897 174.900 -0.022 0.000 1.216 65 G CA 0.234 45.277 45.100 -0.095 0.000 0.854 65 G HN 1.115 nan 8.290 nan 0.000 0.572 66 R N -1.281 119.210 120.500 -0.015 0.000 3.110 66 R HA 0.569 4.909 4.340 0.000 0.000 0.287 66 R C -0.840 175.476 176.300 0.027 0.000 0.969 66 R CA -0.152 55.970 56.100 0.037 0.000 0.828 66 R CB 0.101 30.467 30.300 0.111 0.000 1.354 66 R HN 1.574 nan 8.270 nan 0.000 0.524 67 G N 0.822 109.643 108.800 0.035 0.000 2.766 67 G HA2 0.399 4.359 3.960 0.000 0.000 0.297 67 G HA3 0.399 4.359 3.960 0.000 0.000 0.297 67 G C -1.435 173.486 174.900 0.035 0.000 1.431 67 G CA -1.010 44.107 45.100 0.029 0.000 1.042 67 G HN 0.779 nan 8.290 nan 0.000 0.542 68 K N 2.045 122.464 120.400 0.032 0.000 2.166 68 K HA 0.004 4.324 4.320 0.000 0.000 0.258 68 K C 0.600 177.221 176.600 0.035 0.000 1.207 68 K CA -0.022 56.284 56.287 0.032 0.000 1.227 68 K CB 0.598 33.106 32.500 0.013 0.000 0.872 68 K HN 0.306 nan 8.250 nan 0.000 0.426 69 K N 3.486 123.916 120.400 0.051 0.000 3.054 69 K HA 0.252 4.572 4.320 0.000 0.000 0.348 69 K C 0.941 177.577 176.600 0.060 0.000 1.024 69 K CA 0.737 57.054 56.287 0.050 0.000 1.316 69 K CB 0.179 32.710 32.500 0.052 0.000 1.328 69 K HN 0.756 nan 8.250 nan 0.000 0.534 70 I N -5.382 115.230 120.570 0.071 0.000 3.670 70 I HA 0.291 4.461 4.170 0.000 0.000 0.305 70 I C -0.410 175.761 176.117 0.090 0.000 1.232 70 I CA -1.087 60.265 61.300 0.087 0.000 1.251 70 I CB 0.765 38.804 38.000 0.064 0.000 1.113 70 I HN 0.440 nan 8.210 nan 0.000 0.389 71 L N -1.690 119.580 121.223 0.078 0.000 1.965 71 L HA 0.137 4.477 4.340 0.000 0.000 0.300 71 L C -0.713 176.193 176.870 0.059 0.000 0.566 71 L CA 0.669 55.547 54.840 0.063 0.000 1.200 71 L CB -0.173 41.927 42.059 0.069 0.000 1.671 71 L HN 0.612 nan 8.230 nan 0.000 0.334 72 V N -1.061 118.890 119.914 0.061 0.000 5.911 72 V HA 0.218 4.338 4.120 0.000 0.000 0.087 72 V C 1.389 177.478 176.094 -0.008 0.000 0.936 72 V CA 1.950 64.265 62.300 0.025 0.000 1.131 72 V CB 0.268 32.086 31.823 -0.008 0.000 1.861 72 V HN 1.204 nan 8.190 nan 0.000 0.591 73 S N 1.227 116.872 115.700 -0.092 0.000 4.148 73 S HA -0.439 4.031 4.470 0.000 0.000 0.515 73 S C 0.311 174.642 174.600 -0.448 0.000 1.828 73 S CA 1.979 59.984 58.200 -0.325 0.000 4.202 73 S CB -1.407 61.526 63.200 -0.446 0.000 0.562 73 S HN 1.404 nan 8.310 nan 0.000 0.454 74 K N 0.266 120.403 120.400 -0.438 0.000 6.595 74 K HA -0.051 4.269 4.320 0.000 0.000 0.817 74 K C -1.181 175.068 176.600 -0.586 0.000 2.257 74 K CA 1.083 57.192 56.287 -0.297 0.000 1.680 74 K CB -1.586 30.817 32.500 -0.162 0.000 2.220 74 K HN 0.508 nan 8.250 nan 0.000 0.275 75 F N 3.409 123.400 119.950 0.068 0.000 2.311 75 F HA 0.306 4.833 4.527 0.000 0.000 0.371 75 F C 0.697 176.530 175.800 0.055 0.000 1.083 75 F CA -0.587 57.439 58.000 0.043 0.000 1.113 75 F CB 1.126 40.130 39.000 0.008 0.000 1.349 75 F HN 0.047 nan 8.300 nan 0.000 0.470 76 K N 2.545 123.007 120.400 0.104 0.000 2.185 76 K HA 0.796 5.116 4.320 0.000 0.000 0.269 76 K C -0.437 176.204 176.600 0.068 0.000 0.987 76 K CA -0.627 55.705 56.287 0.075 0.000 0.865 76 K CB 2.007 34.519 32.500 0.021 0.000 1.090 76 K HN 0.611 nan 8.250 nan 0.000 0.450 77 A N 3.278 126.136 122.820 0.063 0.000 2.337 77 A HA 0.577 4.897 4.320 0.000 0.000 0.329 77 A C -0.784 176.807 177.584 0.013 0.000 1.146 77 A CA -0.588 51.473 52.037 0.040 0.000 0.800 77 A CB 1.191 20.217 19.000 0.044 0.000 1.220 77 A HN 0.574 nan 8.150 nan 0.000 0.472 78 K N 2.291 122.692 120.400 0.002 0.000 2.523 78 K HA 0.620 4.940 4.320 0.000 0.000 0.257 78 K C -1.246 175.345 176.600 -0.015 0.000 0.932 78 K CA -0.362 55.914 56.287 -0.018 0.000 0.812 78 K CB 2.006 34.492 32.500 -0.022 0.000 1.326 78 K HN 0.477 nan 8.250 nan 0.000 0.433 79 V N 1.175 121.074 119.914 -0.025 0.000 4.478 79 V HA 0.190 4.310 4.120 0.000 0.000 0.161 79 V C -0.873 175.223 176.094 0.002 0.000 1.207 79 V CA 0.663 62.959 62.300 -0.007 0.000 1.271 79 V CB -0.177 31.647 31.823 0.002 0.000 1.593 79 V HN 0.902 nan 8.190 nan 0.000 0.573 80 Q N -0.050 119.755 119.800 0.009 0.000 1.943 80 Q HA -0.145 4.195 4.340 0.000 0.000 0.263 80 Q C -1.423 174.632 176.000 0.091 0.000 0.773 80 Q CA 0.422 56.263 55.803 0.065 0.000 0.416 80 Q CB -2.401 26.372 28.738 0.058 0.000 0.614 80 Q HN 0.839 nan 8.270 nan 0.000 0.320 81 Y N 3.650 123.955 120.300 0.009 0.000 2.836 81 Y HA 0.679 5.229 4.550 0.000 0.000 0.359 81 Y C -1.025 174.882 175.900 0.012 0.000 1.060 81 Y CA -0.718 57.388 58.100 0.010 0.000 1.161 81 Y CB 0.577 39.042 38.460 0.008 0.000 1.225 81 Y HN 0.520 nan 8.280 nan 0.000 0.621 82 R N 4.638 125.018 120.500 -0.199 0.000 2.515 82 R HA 0.547 4.888 4.340 0.000 0.000 0.291 82 R C -1.799 174.425 176.300 -0.127 0.000 1.046 82 R CA -0.487 55.536 56.100 -0.129 0.000 0.914 82 R CB 1.216 31.500 30.300 -0.027 0.000 1.191 82 R HN 0.752 nan 8.270 nan 0.000 0.435 83 R N 2.621 123.047 120.500 -0.124 0.000 2.771 83 R HA 0.557 4.897 4.340 0.000 0.000 0.274 83 R C -1.210 175.069 176.300 -0.035 0.000 0.987 83 R CA -1.071 54.979 56.100 -0.084 0.000 0.908 83 R CB 2.319 32.547 30.300 -0.120 0.000 1.213 83 R HN 0.392 nan 8.270 nan 0.000 0.468 84 K N 0.637 121.037 120.400 -0.000 0.000 2.589 84 K HA 0.206 4.526 4.320 0.000 0.000 0.253 84 K C -0.498 176.141 176.600 0.066 0.000 0.974 84 K CA -0.459 55.850 56.287 0.036 0.000 0.835 84 K CB 1.817 34.355 32.500 0.063 0.000 1.272 84 K HN 0.470 nan 8.250 nan 0.000 0.444 85 K N 1.568 122.002 120.400 0.057 0.000 2.306 85 K HA 0.089 4.409 4.320 0.000 0.000 0.200 85 K C 1.045 177.705 176.600 0.099 0.000 1.083 85 K CA 0.687 57.017 56.287 0.071 0.000 0.959 85 K CB 0.234 32.752 32.500 0.031 0.000 0.994 85 K HN 0.754 nan 8.250 nan 0.000 0.492 86 G N 2.991 111.812 108.800 0.034 0.000 2.484 86 G HA2 -0.224 3.736 3.960 0.000 0.000 0.289 86 G HA3 -0.224 3.736 3.960 0.000 0.000 0.289 86 G C -0.389 174.375 174.900 -0.228 0.000 0.679 86 G CA 1.053 46.115 45.100 -0.065 0.000 0.722 86 G HN 0.477 nan 8.290 nan 0.000 0.551 87 H N -1.190 117.937 119.070 0.095 0.000 3.198 87 H HA 0.202 4.758 4.556 0.000 0.000 0.317 87 H C -0.198 175.253 175.328 0.205 0.000 1.178 87 H CA -0.744 55.398 56.048 0.157 0.000 1.609 87 H CB 0.971 30.853 29.762 0.200 0.000 1.819 87 H HN 0.446 nan 8.280 nan 0.000 0.533 88 R N 2.736 123.359 120.500 0.206 0.000 2.204 88 R HA 0.264 4.604 4.340 0.000 0.000 0.341 88 R C -0.545 175.914 176.300 0.264 0.000 1.035 88 R CA -0.622 55.599 56.100 0.201 0.000 0.887 88 R CB 0.828 31.184 30.300 0.094 0.000 1.114 88 R HN 0.369 nan 8.270 nan 0.000 0.473 89 Q N 6.052 126.118 119.800 0.445 0.000 2.241 89 Q HA 0.409 4.749 4.340 0.000 0.000 0.254 89 Q C -2.282 173.911 176.000 0.322 0.000 0.917 89 Q CA -1.704 54.328 55.803 0.383 0.000 0.919 89 Q CB 1.921 30.916 28.738 0.428 0.000 1.237 89 Q HN 0.446 nan 8.270 nan 0.000 0.434 90 P HA 0.149 nan 4.420 nan 0.000 0.202 90 P C -1.228 176.236 177.300 0.273 0.000 1.044 90 P CA 0.056 63.273 63.100 0.195 0.000 1.005 90 P CB 0.827 32.598 31.700 0.118 0.000 0.799 91 Y N 0.346 120.686 120.300 0.065 0.000 2.788 91 Y HA -0.131 4.419 4.550 0.000 0.000 0.024 91 Y C -0.102 175.818 175.900 0.034 0.000 2.108 91 Y CA -0.051 58.077 58.100 0.046 0.000 1.229 91 Y CB -1.874 36.617 38.460 0.052 0.000 1.913 91 Y HN 0.151 nan 8.280 nan 0.000 0.280 92 T N 3.515 118.002 114.554 -0.112 0.000 2.822 92 T HA 0.191 4.541 4.350 0.000 0.000 0.288 92 T C -0.073 174.748 174.700 0.200 0.000 0.991 92 T CA 0.538 62.645 62.100 0.011 0.000 1.176 92 T CB 1.074 69.882 68.868 -0.100 0.000 0.951 92 T HN 0.651 nan 8.240 nan 0.000 0.526 93 E N 3.748 124.038 120.200 0.151 0.000 2.235 93 E HA 0.508 4.858 4.350 0.000 0.000 0.265 93 E C -1.577 175.068 176.600 0.076 0.000 0.940 93 E CA -1.176 55.303 56.400 0.130 0.000 0.819 93 E CB 1.936 31.696 29.700 0.100 0.000 1.206 93 E HN 0.739 nan 8.360 nan 0.000 0.409 94 L N 3.970 125.224 121.223 0.051 0.000 2.446 94 L HA 0.322 4.662 4.340 0.000 0.000 0.268 94 L C -1.289 175.590 176.870 0.015 0.000 0.975 94 L CA -0.796 54.066 54.840 0.036 0.000 0.848 94 L CB 1.387 43.455 42.059 0.015 0.000 1.225 94 L HN 0.561 nan 8.230 nan 0.000 0.410 95 L N 5.120 126.367 121.223 0.041 0.000 2.399 95 L HA 0.604 4.944 4.340 0.000 0.000 0.266 95 L C -0.547 176.359 176.870 0.060 0.000 1.114 95 L CA 0.257 55.113 54.840 0.027 0.000 0.804 95 L CB 1.355 43.431 42.059 0.027 0.000 1.146 95 L HN 0.532 nan 8.230 nan 0.000 0.451 96 I N 1.688 122.275 120.570 0.028 0.000 3.195 96 I HA 0.368 4.538 4.170 0.000 0.000 0.313 96 I C -1.399 174.734 176.117 0.025 0.000 1.237 96 I CA -1.066 60.266 61.300 0.052 0.000 0.963 96 I CB 2.471 40.460 38.000 -0.019 0.000 1.278 96 I HN 0.466 nan 8.210 nan 0.000 0.460 97 K N 3.695 124.118 120.400 0.039 0.000 2.640 97 K HA 0.255 4.575 4.320 0.000 0.000 0.245 97 K C -0.722 175.886 176.600 0.014 0.000 0.962 97 K CA -0.480 55.817 56.287 0.017 0.000 0.896 97 K CB 1.072 33.584 32.500 0.019 0.000 1.147 97 K HN 0.411 nan 8.250 nan 0.000 0.445 98 E N 6.205 126.402 120.200 -0.004 0.000 2.360 98 E HA 0.025 4.375 4.350 0.000 0.000 0.269 98 E C -0.192 176.411 176.600 0.006 0.000 1.022 98 E CA -0.027 56.370 56.400 -0.004 0.000 0.887 98 E CB 0.556 30.245 29.700 -0.018 0.000 0.990 98 E HN 0.678 nan 8.360 nan 0.000 0.426 99 I N 3.161 123.737 120.570 0.011 0.000 2.899 99 I HA 0.050 4.220 4.170 0.000 0.000 0.257 99 I C 0.775 176.901 176.117 0.015 0.000 1.115 99 I CA 0.687 61.995 61.300 0.014 0.000 1.451 99 I CB -0.268 37.742 38.000 0.018 0.000 1.251 99 I HN 0.570 nan 8.210 nan 0.000 0.456 100 R N -0.375 120.134 120.500 0.016 0.000 2.663 100 R HA 0.617 4.957 4.340 0.000 0.000 0.267 100 R C -0.236 176.077 176.300 0.022 0.000 1.038 100 R CA -0.703 55.409 56.100 0.019 0.000 0.886 100 R CB 0.648 30.959 30.300 0.018 0.000 1.249 100 R HN -0.031 nan 8.270 nan 0.000 0.463 101 G N 0.000 108.817 108.800 0.029 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 45.121 45.100 0.035 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925