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 1id2_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDKITVTSEK PVAAADVPAD AVVVGIEKMK YLTPEVTIKA GETVYWVNGE DATA SEQUENCE VMPHNVAFKK GIVGEDAFRG EMMTKDQAYA ITFNEAGSYD YFCTPHPFMR DATA SEQUENCE GKVIVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.925 176.000 -0.125 0.000 1.003 1 Q CA 0.000 55.682 55.803 -0.201 0.000 1.022 1 Q CB 0.000 28.638 28.738 -0.166 0.000 1.108 2 D N 0.215 120.524 120.400 -0.152 0.000 2.946 2 D HA -0.092 4.580 4.640 0.053 0.000 0.680 2 D C 0.026 176.273 176.300 -0.089 0.000 0.332 2 D CA 0.662 54.607 54.000 -0.092 0.000 1.142 2 D CB -0.247 40.524 40.800 -0.049 0.000 1.287 2 D HN 0.384 nan 8.370 nan 0.000 0.305 3 K N 0.749 121.091 120.400 -0.097 0.000 2.426 3 K HA 0.251 4.603 4.320 0.053 0.000 0.193 3 K C 0.959 177.446 176.600 -0.188 0.000 1.028 3 K CA 0.652 56.902 56.287 -0.061 0.000 1.047 3 K CB 0.896 33.446 32.500 0.082 0.000 0.821 3 K HN 0.488 nan 8.250 nan 0.000 0.513 4 I N -3.153 117.232 120.570 -0.309 0.000 3.145 4 I HA 0.396 4.598 4.170 0.053 0.000 0.313 4 I C -1.093 174.804 176.117 -0.367 0.000 1.122 4 I CA -0.938 60.080 61.300 -0.471 0.000 0.987 4 I CB 2.559 40.099 38.000 -0.768 0.000 1.236 4 I HN -0.342 nan 8.210 nan 0.000 0.453 5 T N 2.647 116.977 114.554 -0.373 0.000 2.847 5 T HA 0.397 4.779 4.350 0.053 0.000 0.291 5 T C -0.413 174.098 174.700 -0.315 0.000 0.998 5 T CA -0.391 61.541 62.100 -0.281 0.000 0.967 5 T CB 1.609 70.357 68.868 -0.201 0.000 0.954 5 T HN 0.415 nan 8.240 nan 0.000 0.441 6 V N 5.022 124.768 119.914 -0.279 0.000 2.267 6 V HA 0.109 4.261 4.120 0.053 0.000 0.254 6 V C 1.640 177.617 176.094 -0.196 0.000 1.144 6 V CA -0.061 62.085 62.300 -0.256 0.000 0.992 6 V CB -1.010 30.722 31.823 -0.150 0.000 1.199 6 V HN 1.124 nan 8.190 nan 0.000 0.493 7 T N 2.323 116.746 114.554 -0.218 0.000 1.913 7 T HA -0.342 4.040 4.350 0.053 0.000 0.148 7 T C 0.914 175.525 174.700 -0.148 0.000 1.823 7 T CA 2.482 64.470 62.100 -0.186 0.000 0.907 7 T CB -0.309 68.410 68.868 -0.248 0.000 0.790 7 T HN 0.736 nan 8.240 nan 0.000 0.414 8 S N -0.144 115.439 115.700 -0.195 0.000 2.532 8 S HA 0.475 4.976 4.470 0.053 0.000 0.299 8 S C 0.346 174.868 174.600 -0.129 0.000 1.105 8 S CA -0.498 57.628 58.200 -0.122 0.000 1.018 8 S CB 2.066 65.216 63.200 -0.083 0.000 1.021 8 S HN 0.368 nan 8.310 nan 0.000 0.483 9 E N 2.855 123.055 120.200 -0.000 0.000 2.152 9 E HA 0.104 4.486 4.350 0.053 0.000 0.192 9 E C 0.346 177.071 176.600 0.208 0.000 0.983 9 E CA 0.980 57.455 56.400 0.125 0.000 0.818 9 E CB 0.161 29.925 29.700 0.108 0.000 0.758 9 E HN 0.578 nan 8.360 nan 0.000 0.467 10 K N 0.447 120.919 120.400 0.120 0.000 2.144 10 K HA 0.216 4.568 4.320 0.053 0.000 0.270 10 K C -2.506 174.195 176.600 0.167 0.000 1.005 10 K CA -2.315 54.052 56.287 0.133 0.000 0.932 10 K CB 0.843 33.386 32.500 0.071 0.000 1.021 10 K HN -0.165 nan 8.250 nan 0.000 0.462 11 P HA -0.039 nan 4.420 nan 0.000 0.272 11 P C -1.005 176.375 177.300 0.132 0.000 1.223 11 P CA -0.491 62.749 63.100 0.233 0.000 0.784 11 P CB 0.771 32.602 31.700 0.219 0.000 0.923 12 V N -1.075 118.918 119.914 0.131 0.000 3.093 12 V HA 0.859 5.011 4.120 0.053 0.000 0.320 12 V C -0.075 176.080 176.094 0.103 0.000 1.093 12 V CA -1.455 60.904 62.300 0.100 0.000 1.016 12 V CB 1.104 32.983 31.823 0.094 0.000 1.096 12 V HN 0.599 nan 8.190 nan 0.000 0.452 13 A N 1.244 124.110 122.820 0.075 0.000 2.407 13 A HA 0.665 5.017 4.320 0.053 0.000 0.248 13 A C 1.570 179.195 177.584 0.068 0.000 1.082 13 A CA 0.191 52.267 52.037 0.065 0.000 0.785 13 A CB 0.366 19.392 19.000 0.044 0.000 1.020 13 A HN 2.080 nan 8.150 nan 0.000 0.489 14 A N 2.015 124.874 122.820 0.065 0.000 2.024 14 A HA 0.083 4.435 4.320 0.053 0.000 0.220 14 A C 2.221 179.814 177.584 0.014 0.000 1.164 14 A CA 2.271 54.339 52.037 0.051 0.000 0.643 14 A CB -0.807 18.224 19.000 0.051 0.000 0.806 14 A HN 1.713 nan 8.150 nan 0.000 0.451 15 A N -0.132 122.697 122.820 0.015 0.000 2.067 15 A HA -0.104 4.248 4.320 0.053 0.000 0.219 15 A C 1.488 179.064 177.584 -0.013 0.000 1.158 15 A CA 1.633 53.669 52.037 -0.002 0.000 0.661 15 A CB -0.363 18.641 19.000 0.006 0.000 0.801 15 A HN 0.458 nan 8.150 nan 0.000 0.452 16 D N -0.432 119.968 120.400 -0.000 0.000 2.323 16 D HA 0.075 4.747 4.640 0.053 0.000 0.209 16 D C 0.502 176.769 176.300 -0.054 0.000 0.973 16 D CA 0.205 54.203 54.000 -0.004 0.000 0.874 16 D CB -0.282 40.539 40.800 0.035 0.000 0.930 16 D HN 0.173 nan 8.370 nan 0.000 0.521 17 V N 4.120 123.965 119.914 -0.115 0.000 2.540 17 V HA 0.047 4.199 4.120 0.053 0.000 0.297 17 V C -1.658 174.246 176.094 -0.317 0.000 1.024 17 V CA -1.022 61.057 62.300 -0.367 0.000 1.105 17 V CB 0.256 31.870 31.823 -0.347 0.000 0.938 17 V HN 0.080 nan 8.190 nan 0.000 0.482 18 P HA 0.113 nan 4.420 nan 0.000 0.269 18 P C 0.441 177.624 177.300 -0.196 0.000 1.209 18 P CA -0.161 62.804 63.100 -0.225 0.000 0.776 18 P CB 0.979 32.567 31.700 -0.187 0.000 0.876 19 A N 2.336 125.087 122.820 -0.116 0.000 2.121 19 A HA -0.147 4.205 4.320 0.053 0.000 0.218 19 A C 1.688 179.226 177.584 -0.076 0.000 1.154 19 A CA 1.316 53.301 52.037 -0.086 0.000 0.679 19 A CB -0.721 18.245 19.000 -0.056 0.000 0.795 19 A HN 0.488 nan 8.150 nan 0.000 0.458 20 D N 0.514 120.868 120.400 -0.077 0.000 2.149 20 D HA 0.101 4.773 4.640 0.053 0.000 0.201 20 D C 1.335 177.605 176.300 -0.051 0.000 0.972 20 D CA 1.073 55.042 54.000 -0.051 0.000 0.835 20 D CB -0.411 40.369 40.800 -0.033 0.000 0.966 20 D HN 0.441 nan 8.370 nan 0.000 0.476 21 A N 0.959 123.725 122.820 -0.090 0.000 2.429 21 A HA 0.206 4.558 4.320 0.053 0.000 0.242 21 A C 0.294 177.868 177.584 -0.018 0.000 1.088 21 A CA -0.247 51.764 52.037 -0.043 0.000 0.784 21 A CB 0.594 19.503 19.000 -0.153 0.000 1.038 21 A HN 0.052 nan 8.150 nan 0.000 0.501 22 V N 2.051 121.981 119.914 0.026 0.000 2.408 22 V HA 0.561 4.713 4.120 0.053 0.000 0.267 22 V C -0.474 175.604 176.094 -0.027 0.000 1.047 22 V CA -0.176 62.114 62.300 -0.017 0.000 0.937 22 V CB 0.457 32.258 31.823 -0.037 0.000 0.999 22 V HN 0.631 nan 8.190 nan 0.000 0.472 23 V N 6.469 126.352 119.914 -0.052 0.000 2.540 23 V HA 0.493 4.645 4.120 0.053 0.000 0.302 23 V C -0.219 175.818 176.094 -0.094 0.000 1.035 23 V CA -0.592 61.679 62.300 -0.049 0.000 0.873 23 V CB 2.014 33.829 31.823 -0.013 0.000 0.992 23 V HN 0.739 nan 8.190 nan 0.000 0.428 24 V N 3.853 123.660 119.914 -0.179 0.000 2.334 24 V HA 0.601 4.753 4.120 0.053 0.000 0.281 24 V C 0.873 177.034 176.094 0.112 0.000 1.016 24 V CA -0.357 61.890 62.300 -0.089 0.000 0.832 24 V CB 1.324 32.980 31.823 -0.277 0.000 0.999 24 V HN 0.974 nan 8.190 nan 0.000 0.439 25 G N 4.631 113.510 108.800 0.132 0.000 2.539 25 G HA2 0.610 4.602 3.960 0.053 0.000 0.258 25 G HA3 0.610 4.602 3.960 0.053 0.000 0.258 25 G C -0.621 174.402 174.900 0.204 0.000 1.202 25 G CA -0.352 44.843 45.100 0.158 0.000 0.851 25 G HN 0.642 nan 8.290 nan 0.000 0.556 26 I N 0.663 121.328 120.570 0.157 0.000 2.439 26 I HA 0.420 4.622 4.170 0.053 0.000 0.285 26 I C -0.621 175.501 176.117 0.009 0.000 1.021 26 I CA -0.504 60.821 61.300 0.042 0.000 1.091 26 I CB 2.206 40.201 38.000 -0.009 0.000 1.242 26 I HN 0.461 nan 8.210 nan 0.000 0.439 27 E N 5.785 125.968 120.200 -0.028 0.000 2.352 27 E HA 0.417 4.799 4.350 0.053 0.000 0.280 27 E C -1.185 175.410 176.600 -0.009 0.000 0.930 27 E CA -0.706 55.700 56.400 0.010 0.000 0.765 27 E CB 1.071 30.791 29.700 0.034 0.000 1.219 27 E HN 0.253 nan 8.360 nan 0.000 0.434 28 K N 5.340 125.751 120.400 0.018 0.000 3.244 28 K HA -0.152 4.200 4.320 0.053 0.000 0.270 28 K C -0.405 176.196 176.600 0.001 0.000 1.016 28 K CA 1.014 57.310 56.287 0.016 0.000 0.754 28 K CB -1.396 31.112 32.500 0.014 0.000 1.326 28 K HN 0.865 nan 8.250 nan 0.000 0.465 29 M N -2.361 117.232 119.600 -0.011 0.000 2.461 29 M HA -0.284 4.228 4.480 0.053 0.000 0.203 29 M C 0.208 176.441 176.300 -0.113 0.000 0.428 29 M CA 1.892 57.166 55.300 -0.043 0.000 0.509 29 M CB -2.250 30.412 32.600 0.104 0.000 1.851 29 M HN 0.612 nan 8.290 nan 0.000 0.834 30 K N -1.811 118.448 120.400 -0.236 0.000 2.578 30 K HA 0.570 4.922 4.320 0.053 0.000 0.269 30 K C -1.293 175.157 176.600 -0.250 0.000 0.941 30 K CA -0.983 55.176 56.287 -0.213 0.000 0.847 30 K CB 1.312 33.799 32.500 -0.022 0.000 1.397 30 K HN -0.094 nan 8.250 nan 0.000 0.422 31 Y N 2.290 122.613 120.300 0.037 0.000 2.465 31 Y HA 0.121 4.719 4.550 0.080 0.000 0.331 31 Y C 1.368 177.328 175.900 0.099 0.000 1.102 31 Y CA -0.354 57.821 58.100 0.125 0.000 1.358 31 Y CB 0.651 39.257 38.460 0.243 0.000 1.213 31 Y HN 0.473 nan 8.280 nan 0.000 0.525 32 L N 1.743 123.104 121.223 0.230 0.000 2.418 32 L HA 0.026 4.398 4.340 0.053 0.000 0.218 32 L C 0.313 177.262 176.870 0.132 0.000 1.125 32 L CA 0.830 55.753 54.840 0.138 0.000 0.835 32 L CB -0.043 42.076 42.059 0.100 0.000 0.953 32 L HN 0.599 nan 8.230 nan 0.000 0.454 33 T N 0.153 114.809 114.554 0.169 0.000 3.150 33 T HA 0.241 4.623 4.350 0.053 0.000 0.383 33 T C -1.951 172.840 174.700 0.152 0.000 1.313 33 T CA -0.862 61.310 62.100 0.120 0.000 1.235 33 T CB 1.594 70.503 68.868 0.068 0.000 1.088 33 T HN -0.116 nan 8.240 nan 0.000 0.556 34 P HA 0.038 nan 4.420 nan 0.000 0.226 34 P C 0.289 177.626 177.300 0.062 0.000 1.153 34 P CA 0.711 63.877 63.100 0.110 0.000 0.777 34 P CB 0.535 32.287 31.700 0.086 0.000 0.794 35 E N -0.068 120.170 120.200 0.064 0.000 2.241 35 E HA 0.417 4.799 4.350 0.053 0.000 0.263 35 E C -1.823 174.801 176.600 0.040 0.000 0.882 35 E CA -0.770 55.660 56.400 0.050 0.000 0.769 35 E CB 2.520 32.238 29.700 0.031 0.000 1.185 35 E HN -0.259 nan 8.360 nan 0.000 0.415 36 V N 3.172 123.106 119.914 0.034 0.000 2.876 36 V HA 0.604 4.756 4.120 0.053 0.000 0.312 36 V C -1.060 175.022 176.094 -0.020 0.000 1.085 36 V CA -0.265 62.031 62.300 -0.006 0.000 0.945 36 V CB 2.274 34.070 31.823 -0.046 0.000 1.017 36 V HN 0.699 nan 8.190 nan 0.000 0.428 37 T N 7.023 121.563 114.554 -0.023 0.000 2.847 37 T HA 0.633 5.015 4.350 0.053 0.000 0.291 37 T C -0.570 174.115 174.700 -0.024 0.000 0.998 37 T CA -0.371 61.717 62.100 -0.021 0.000 0.967 37 T CB 0.258 69.123 68.868 -0.006 0.000 0.954 37 T HN 0.776 nan 8.240 nan 0.000 0.441 38 I N 1.149 121.700 120.570 -0.032 0.000 3.436 38 I HA 0.763 4.965 4.170 0.053 0.000 0.296 38 I C -0.635 175.483 176.117 0.002 0.000 1.143 38 I CA -1.442 59.848 61.300 -0.017 0.000 1.009 38 I CB 1.577 39.564 38.000 -0.020 0.000 1.301 38 I HN 0.200 nan 8.210 nan 0.000 0.503 39 K N 1.679 122.087 120.400 0.014 0.000 2.118 39 K HA 0.595 4.947 4.320 0.053 0.000 0.254 39 K C -0.452 176.171 176.600 0.038 0.000 0.961 39 K CA -0.637 55.664 56.287 0.023 0.000 0.876 39 K CB 1.904 34.415 32.500 0.018 0.000 1.077 39 K HN 0.840 nan 8.250 nan 0.000 0.440 40 A N 0.342 123.190 122.820 0.046 0.000 2.561 40 A HA 0.358 4.710 4.320 0.053 0.000 0.234 40 A C 1.232 178.840 177.584 0.039 0.000 1.055 40 A CA 1.307 53.378 52.037 0.058 0.000 0.756 40 A CB -0.659 18.372 19.000 0.053 0.000 0.986 40 A HN 0.940 nan 8.150 nan 0.000 0.505 41 G N 1.260 110.082 108.800 0.037 0.000 2.195 41 G HA2 -0.206 3.786 3.960 0.053 0.000 0.246 41 G HA3 -0.206 3.786 3.960 0.053 0.000 0.246 41 G C 0.093 175.002 174.900 0.014 0.000 0.984 41 G CA 0.581 45.688 45.100 0.012 0.000 0.633 41 G HN 0.900 nan 8.290 nan 0.000 0.525 42 E N 0.641 120.865 120.200 0.040 0.000 2.283 42 E HA 0.564 4.946 4.350 0.053 0.000 0.271 42 E C -0.225 176.407 176.600 0.053 0.000 1.031 42 E CA -0.088 56.337 56.400 0.042 0.000 0.868 42 E CB 0.910 30.634 29.700 0.041 0.000 1.094 42 E HN 0.128 nan 8.360 nan 0.000 0.401 43 T N 1.503 116.073 114.554 0.027 0.000 2.767 43 T HA 0.328 4.710 4.350 0.053 0.000 0.284 43 T C -0.466 174.213 174.700 -0.035 0.000 0.973 43 T CA -0.660 61.415 62.100 -0.042 0.000 0.996 43 T CB 0.945 69.747 68.868 -0.109 0.000 0.927 43 T HN 0.089 nan 8.240 nan 0.000 0.456 44 V N 3.994 123.850 119.914 -0.096 0.000 2.481 44 V HA 0.403 4.555 4.120 0.053 0.000 0.286 44 V C -0.896 174.940 176.094 -0.429 0.000 1.042 44 V CA -0.819 61.327 62.300 -0.256 0.000 0.928 44 V CB 0.622 32.175 31.823 -0.450 0.000 0.986 44 V HN 0.756 nan 8.190 nan 0.000 0.462 45 Y N 2.491 122.619 120.300 -0.286 0.000 2.387 45 Y HA 0.487 5.065 4.550 0.048 0.000 0.336 45 Y C 0.036 175.823 175.900 -0.189 0.000 1.067 45 Y CA -0.635 57.407 58.100 -0.097 0.000 1.114 45 Y CB 1.533 39.974 38.460 -0.033 0.000 1.208 45 Y HN 0.538 nan 8.280 nan 0.000 0.458 46 W N 3.065 124.483 121.300 0.197 0.000 2.573 46 W HA 0.641 5.321 4.660 0.033 0.000 0.326 46 W C -1.395 175.249 176.519 0.208 0.000 1.049 46 W CA -0.903 56.554 57.345 0.186 0.000 1.220 46 W CB 2.058 31.614 29.460 0.159 0.000 1.373 46 W HN 0.093 nan 8.180 nan 0.000 0.507 47 V N 3.407 123.539 119.914 0.364 0.000 2.483 47 V HA 0.113 4.265 4.120 0.053 0.000 0.297 47 V C -0.053 176.180 176.094 0.231 0.000 1.027 47 V CA -0.911 61.545 62.300 0.260 0.000 0.855 47 V CB 1.606 33.531 31.823 0.170 0.000 0.995 47 V HN 0.388 nan 8.190 nan 0.000 0.424 48 N N 3.381 122.208 118.700 0.211 0.000 2.408 48 N HA 0.320 5.092 4.740 0.053 0.000 0.257 48 N C 0.949 176.543 175.510 0.139 0.000 1.064 48 N CA 0.360 53.522 53.050 0.188 0.000 0.952 48 N CB 1.871 40.476 38.487 0.197 0.000 1.093 48 N HN 0.793 nan 8.380 nan 0.000 0.490 49 G N 2.396 111.269 108.800 0.122 0.000 2.986 49 G HA2 0.012 4.004 3.960 0.053 0.000 0.213 49 G HA3 0.012 4.004 3.960 0.053 0.000 0.213 49 G C 0.111 175.059 174.900 0.080 0.000 1.156 49 G CA -0.051 45.103 45.100 0.089 0.000 0.763 49 G HN 0.718 nan 8.290 nan 0.000 0.547 50 E N -0.778 119.481 120.200 0.099 0.000 2.339 50 E HA 0.428 4.810 4.350 0.053 0.000 0.262 50 E C 0.953 177.586 176.600 0.055 0.000 0.934 50 E CA -0.664 55.782 56.400 0.077 0.000 0.802 50 E CB 1.750 31.506 29.700 0.093 0.000 1.275 50 E HN 0.058 nan 8.360 nan 0.000 0.427 51 V N -1.647 118.283 119.914 0.026 0.000 3.041 51 V HA 0.021 4.173 4.120 0.053 0.000 0.260 51 V C 1.034 177.107 176.094 -0.035 0.000 1.105 51 V CA 0.521 62.823 62.300 0.003 0.000 1.125 51 V CB -0.582 31.242 31.823 0.002 0.000 0.730 51 V HN 0.701 nan 8.190 nan 0.000 0.479 52 M N 3.161 122.724 119.600 -0.063 0.000 2.327 52 M HA 0.345 4.857 4.480 0.053 0.000 0.353 52 M C -2.589 173.505 176.300 -0.343 0.000 1.539 52 M CA -2.419 52.773 55.300 -0.180 0.000 1.039 52 M CB 0.049 32.531 32.600 -0.197 0.000 1.967 52 M HN 0.081 nan 8.290 nan 0.000 0.459 53 P HA 0.264 nan 4.420 nan 0.000 0.275 53 P C -1.365 175.704 177.300 -0.384 0.000 1.227 53 P CA 0.172 63.130 63.100 -0.238 0.000 0.781 53 P CB 0.633 32.252 31.700 -0.134 0.000 0.906 54 H N 1.288 120.351 119.070 -0.012 0.000 3.012 54 H HA 0.411 4.976 4.556 0.015 0.000 0.367 54 H C -0.071 175.178 175.328 -0.133 0.000 1.211 54 H CA -0.377 55.644 56.048 -0.045 0.000 1.139 54 H CB 2.352 32.097 29.762 -0.028 0.000 1.838 54 H HN 0.504 nan 8.280 nan 0.000 0.550 55 N N -0.181 118.477 118.700 -0.069 0.000 3.229 55 N HA 0.415 5.186 4.740 0.053 0.000 0.315 55 N C -1.505 173.786 175.510 -0.366 0.000 1.520 55 N CA -0.701 52.172 53.050 -0.296 0.000 0.769 55 N CB 1.254 39.506 38.487 -0.392 0.000 1.766 55 N HN 0.214 nan 8.380 nan 0.000 0.618 56 V N -0.672 118.866 119.914 -0.627 0.000 2.483 56 V HA 0.857 5.009 4.120 0.053 0.000 0.297 56 V C -0.644 175.011 176.094 -0.733 0.000 1.027 56 V CA -0.630 61.188 62.300 -0.803 0.000 0.855 56 V CB 0.624 31.691 31.823 -1.261 0.000 0.995 56 V HN 1.087 nan 8.190 nan 0.000 0.424 57 A N 4.749 127.042 122.820 -0.879 0.000 2.475 57 A HA 0.992 5.344 4.320 0.053 0.000 0.301 57 A C -1.437 175.674 177.584 -0.788 0.000 1.059 57 A CA -0.437 51.128 52.037 -0.787 0.000 0.710 57 A CB 1.473 19.866 19.000 -1.012 0.000 1.288 57 A HN 0.614 nan 8.150 nan 0.000 0.408 58 F N 0.926 120.896 119.950 0.033 0.000 2.563 58 F HA 0.497 5.060 4.527 0.059 0.000 0.316 58 F C 0.621 176.622 175.800 0.335 0.000 1.076 58 F CA -0.723 57.441 58.000 0.272 0.000 0.921 58 F CB 2.128 41.307 39.000 0.299 0.000 1.209 58 F HN 0.454 nan 8.300 nan 0.000 0.462 59 K N 1.041 121.769 120.400 0.547 0.000 2.102 59 K HA 0.254 4.606 4.320 0.053 0.000 0.244 59 K C -0.187 176.574 176.600 0.269 0.000 1.021 59 K CA -0.920 55.579 56.287 0.354 0.000 0.913 59 K CB 0.683 33.325 32.500 0.237 0.000 1.062 59 K HN 0.558 nan 8.250 nan 0.000 0.485 60 K N 0.155 120.666 120.400 0.185 0.000 2.569 60 K HA -0.165 4.187 4.320 0.053 0.000 0.280 60 K C 0.839 177.512 176.600 0.121 0.000 0.984 60 K CA 1.356 57.724 56.287 0.136 0.000 1.064 60 K CB -0.033 32.523 32.500 0.094 0.000 0.866 60 K HN 0.920 nan 8.250 nan 0.000 0.492 61 G N 2.513 111.373 108.800 0.101 0.000 2.162 61 G HA2 -0.269 3.723 3.960 0.053 0.000 0.260 61 G HA3 -0.269 3.723 3.960 0.053 0.000 0.260 61 G C 0.569 175.519 174.900 0.083 0.000 0.976 61 G CA 0.492 45.637 45.100 0.075 0.000 0.655 61 G HN 0.576 nan 8.290 nan 0.000 0.533 62 I N -0.087 120.561 120.570 0.131 0.000 2.729 62 I HA 0.135 4.337 4.170 0.053 0.000 0.256 62 I C 2.345 178.557 176.117 0.159 0.000 1.115 62 I CA 1.567 62.959 61.300 0.154 0.000 1.446 62 I CB 0.282 38.461 38.000 0.299 0.000 1.176 62 I HN 0.343 nan 8.210 nan 0.000 0.446 63 V N -2.360 117.579 119.914 0.042 0.000 3.578 63 V HA 0.749 4.901 4.120 0.053 0.000 0.290 63 V C 0.647 176.705 176.094 -0.060 0.000 1.376 63 V CA 0.240 62.490 62.300 -0.083 0.000 1.083 63 V CB -0.673 30.828 31.823 -0.536 0.000 0.911 63 V HN 0.312 nan 8.190 nan 0.000 0.433 64 G N -0.335 108.471 108.800 0.010 0.000 2.320 64 G HA2 0.240 4.232 3.960 0.053 0.000 0.296 64 G HA3 0.240 4.232 3.960 0.053 0.000 0.296 64 G C -0.051 174.875 174.900 0.043 0.000 1.306 64 G CA 0.201 45.309 45.100 0.013 0.000 0.836 64 G HN -0.004 nan 8.290 nan 0.000 0.517 65 E N -0.630 119.593 120.200 0.037 0.000 2.058 65 E HA -0.106 4.276 4.350 0.053 0.000 0.194 65 E C 0.092 176.730 176.600 0.063 0.000 0.997 65 E CA 1.422 57.848 56.400 0.044 0.000 0.801 65 E CB 0.017 29.737 29.700 0.033 0.000 0.746 65 E HN 0.425 nan 8.360 nan 0.000 0.450 66 D N -0.679 119.765 120.400 0.073 0.000 2.388 66 D HA 0.348 5.020 4.640 0.053 0.000 0.254 66 D C -0.527 175.857 176.300 0.141 0.000 1.111 66 D CA -0.062 53.994 54.000 0.094 0.000 0.993 66 D CB 1.288 42.140 40.800 0.087 0.000 1.118 66 D HN 0.219 nan 8.370 nan 0.000 0.502 67 A N 0.418 123.331 122.820 0.154 0.000 2.366 67 A HA 0.402 4.754 4.320 0.053 0.000 0.249 67 A C -0.736 177.010 177.584 0.271 0.000 1.084 67 A CA -0.115 52.051 52.037 0.215 0.000 0.794 67 A CB 0.017 19.124 19.000 0.179 0.000 1.034 67 A HN 0.484 nan 8.150 nan 0.000 0.491 68 F N 0.654 120.701 119.950 0.162 0.000 2.518 68 F HA 0.646 5.203 4.527 0.051 0.000 0.323 68 F C 0.007 175.850 175.800 0.072 0.000 1.129 68 F CA -0.686 57.392 58.000 0.130 0.000 0.920 68 F CB 1.633 40.730 39.000 0.162 0.000 1.160 68 F HN 0.549 nan 8.300 nan 0.000 0.440 69 R N 3.957 123.998 120.500 -0.765 0.000 2.320 69 R HA 0.500 4.872 4.340 0.053 0.000 0.319 69 R C 0.075 175.773 176.300 -1.004 0.000 0.969 69 R CA -0.461 55.237 56.100 -0.669 0.000 0.857 69 R CB 1.239 31.302 30.300 -0.394 0.000 1.160 69 R HN 0.873 nan 8.270 nan 0.000 0.491 70 G N 2.092 110.355 108.800 -0.896 0.000 2.569 70 G HA2 0.061 4.053 3.960 0.053 0.000 0.249 70 G HA3 0.061 4.053 3.960 0.053 0.000 0.249 70 G C -0.531 173.981 174.900 -0.647 0.000 1.216 70 G CA -0.462 44.148 45.100 -0.817 0.000 0.845 70 G HN 0.584 nan 8.290 nan 0.000 0.568 71 E N 0.265 120.150 120.200 -0.525 0.000 2.373 71 E HA 0.083 4.465 4.350 0.053 0.000 0.263 71 E C 0.259 176.670 176.600 -0.315 0.000 1.073 71 E CA -0.462 55.766 56.400 -0.287 0.000 0.894 71 E CB 0.639 30.303 29.700 -0.060 0.000 1.008 71 E HN 0.164 nan 8.360 nan 0.000 0.420 72 M N 2.688 122.171 119.600 -0.195 0.000 2.217 72 M HA 0.120 4.632 4.480 0.053 0.000 0.352 72 M C -0.103 176.151 176.300 -0.077 0.000 1.376 72 M CA 0.812 56.020 55.300 -0.154 0.000 1.107 72 M CB -0.144 32.383 32.600 -0.122 0.000 1.723 72 M HN 0.409 nan 8.290 nan 0.000 0.461 73 M N 2.637 122.210 119.600 -0.046 0.000 2.249 73 M HA 0.288 4.800 4.480 0.053 0.000 0.351 73 M C 0.811 177.125 176.300 0.023 0.000 1.180 73 M CA -0.285 55.036 55.300 0.035 0.000 1.127 73 M CB 0.987 33.647 32.600 0.101 0.000 1.546 73 M HN 0.735 nan 8.290 nan 0.000 0.461 74 T N -0.983 113.590 114.554 0.032 0.000 2.906 74 T HA 0.384 4.766 4.350 0.053 0.000 0.283 74 T C -0.153 174.581 174.700 0.057 0.000 1.098 74 T CA -1.135 60.980 62.100 0.025 0.000 0.960 74 T CB 0.525 69.399 68.868 0.011 0.000 1.776 74 T HN 0.589 nan 8.240 nan 0.000 0.594 75 K N 1.052 121.480 120.400 0.047 0.000 2.412 75 K HA 0.075 4.427 4.320 0.053 0.000 0.281 75 K C -0.523 176.115 176.600 0.063 0.000 1.027 75 K CA 0.212 56.535 56.287 0.059 0.000 0.989 75 K CB -0.199 32.327 32.500 0.044 0.000 0.935 75 K HN 0.634 nan 8.250 nan 0.000 0.475 76 D N 2.069 122.515 120.400 0.076 0.000 2.981 76 D HA -0.182 4.490 4.640 0.053 0.000 0.223 76 D C -0.677 175.674 176.300 0.085 0.000 1.151 76 D CA 1.048 55.092 54.000 0.074 0.000 0.827 76 D CB -0.846 39.986 40.800 0.054 0.000 1.101 76 D HN 0.659 nan 8.370 nan 0.000 0.426 77 Q N -0.563 119.300 119.800 0.105 0.000 2.215 77 Q HA 0.770 5.142 4.340 0.053 0.000 0.256 77 Q C -0.099 176.007 176.000 0.176 0.000 0.972 77 Q CA -0.606 55.273 55.803 0.125 0.000 0.889 77 Q CB 2.117 30.925 28.738 0.118 0.000 1.281 77 Q HN 0.215 nan 8.270 nan 0.000 0.456 78 A N 1.154 124.100 122.820 0.210 0.000 2.469 78 A HA 0.726 5.078 4.320 0.053 0.000 0.299 78 A C -2.080 175.713 177.584 0.347 0.000 1.098 78 A CA -0.433 51.776 52.037 0.286 0.000 0.737 78 A CB 1.365 20.527 19.000 0.270 0.000 1.312 78 A HN 0.692 nan 8.150 nan 0.000 0.414 79 Y N -0.087 120.367 120.300 0.257 0.000 2.441 79 Y HA 0.575 5.156 4.550 0.051 0.000 0.334 79 Y C -0.302 175.708 175.900 0.185 0.000 1.061 79 Y CA -0.136 58.075 58.100 0.184 0.000 1.032 79 Y CB 1.952 40.489 38.460 0.128 0.000 1.266 79 Y HN 1.055 nan 8.280 nan 0.000 0.441 80 A N 6.772 129.354 122.820 -0.397 0.000 2.343 80 A HA 0.838 5.190 4.320 0.053 0.000 0.316 80 A C -1.607 175.740 177.584 -0.395 0.000 1.104 80 A CA -0.606 51.131 52.037 -0.500 0.000 0.768 80 A CB 0.746 19.227 19.000 -0.866 0.000 1.213 80 A HN 0.681 nan 8.150 nan 0.000 0.456 81 I N 1.736 122.186 120.570 -0.200 0.000 2.466 81 I HA 0.302 4.504 4.170 0.053 0.000 0.289 81 I C -0.257 175.598 176.117 -0.437 0.000 1.026 81 I CA -0.379 60.723 61.300 -0.330 0.000 1.078 81 I CB 2.609 40.435 38.000 -0.289 0.000 1.249 81 I HN 0.569 nan 8.210 nan 0.000 0.429 82 T N 6.029 120.306 114.554 -0.462 0.000 2.771 82 T HA 0.420 4.802 4.350 0.053 0.000 0.291 82 T C -0.442 173.951 174.700 -0.511 0.000 0.954 82 T CA -0.081 61.813 62.100 -0.342 0.000 1.045 82 T CB 0.094 68.828 68.868 -0.223 0.000 0.917 82 T HN 0.109 nan 8.240 nan 0.000 0.484 83 F N 3.406 123.239 119.950 -0.194 0.000 2.371 83 F HA 0.355 4.912 4.527 0.050 0.000 0.363 83 F C 1.528 177.237 175.800 -0.152 0.000 1.122 83 F CA -0.798 57.049 58.000 -0.255 0.000 1.129 83 F CB 0.719 39.527 39.000 -0.321 0.000 1.173 83 F HN 0.484 nan 8.300 nan 0.000 0.489 84 N N 1.888 120.572 118.700 -0.026 0.000 2.409 84 N HA -0.005 4.767 4.740 0.053 0.000 0.174 84 N C -0.022 175.516 175.510 0.046 0.000 1.037 84 N CA 0.543 53.588 53.050 -0.008 0.000 0.898 84 N CB 0.316 38.772 38.487 -0.052 0.000 1.010 84 N HN 0.630 nan 8.380 nan 0.000 0.445 85 E N 0.108 120.369 120.200 0.100 0.000 2.221 85 E HA 0.602 4.984 4.350 0.053 0.000 0.268 85 E C -0.627 176.101 176.600 0.213 0.000 0.933 85 E CA -0.820 55.663 56.400 0.137 0.000 0.809 85 E CB 2.114 31.902 29.700 0.147 0.000 1.190 85 E HN 0.045 nan 8.360 nan 0.000 0.406 86 A N 1.374 124.281 122.820 0.145 0.000 2.386 86 A HA 0.646 4.998 4.320 0.053 0.000 0.246 86 A C 0.557 178.219 177.584 0.131 0.000 1.089 86 A CA 0.780 52.897 52.037 0.135 0.000 0.790 86 A CB 0.164 19.205 19.000 0.067 0.000 1.042 86 A HN 0.745 nan 8.150 nan 0.000 0.497 87 G N -1.064 107.779 108.800 0.072 0.000 2.359 87 G HA2 0.404 4.396 3.960 0.053 0.000 0.303 87 G HA3 0.404 4.396 3.960 0.053 0.000 0.303 87 G C -0.707 174.101 174.900 -0.154 0.000 1.293 87 G CA -0.174 44.862 45.100 -0.107 0.000 0.964 87 G HN 1.219 nan 8.290 nan 0.000 0.531 88 S N -0.489 115.022 115.700 -0.315 0.000 2.472 88 S HA 0.721 5.223 4.470 0.053 0.000 0.303 88 S C -1.388 172.991 174.600 -0.368 0.000 1.099 88 S CA -0.283 57.800 58.200 -0.195 0.000 1.077 88 S CB 1.105 64.253 63.200 -0.086 0.000 1.031 88 S HN 0.499 nan 8.310 nan 0.000 0.487 89 Y N 1.205 121.552 120.300 0.079 0.000 2.526 89 Y HA 0.267 4.848 4.550 0.053 0.000 0.328 89 Y C -0.107 176.004 175.900 0.351 0.000 0.995 89 Y CA -1.071 57.167 58.100 0.229 0.000 1.304 89 Y CB 0.690 39.294 38.460 0.241 0.000 1.096 89 Y HN 0.506 nan 8.280 nan 0.000 0.499 90 D N 3.177 123.802 120.400 0.374 0.000 2.389 90 D HA 0.078 4.750 4.640 0.053 0.000 0.247 90 D C -0.408 176.131 176.300 0.399 0.000 1.128 90 D CA 0.612 54.770 54.000 0.264 0.000 0.884 90 D CB 0.909 41.805 40.800 0.160 0.000 1.194 90 D HN 0.560 nan 8.370 nan 0.000 0.441 91 Y N 0.058 120.418 120.300 0.099 0.000 2.605 91 Y HA 0.703 5.279 4.550 0.044 0.000 0.343 91 Y C -0.984 174.903 175.900 -0.021 0.000 1.036 91 Y CA -1.463 56.520 58.100 -0.195 0.000 1.065 91 Y CB 1.131 39.114 38.460 -0.796 0.000 1.288 91 Y HN 0.285 nan 8.280 nan 0.000 0.481 92 F N -0.964 118.937 119.950 -0.082 0.000 2.726 92 F HA 0.721 5.279 4.527 0.052 0.000 0.324 92 F C -1.392 174.450 175.800 0.069 0.000 1.140 92 F CA -2.204 55.801 58.000 0.008 0.000 0.964 92 F CB 0.795 39.775 39.000 -0.032 0.000 1.399 92 F HN 0.845 nan 8.300 nan 0.000 0.491 93 C N 1.686 121.029 119.300 0.072 0.000 2.330 93 C HA 0.475 4.967 4.460 0.053 0.000 0.344 93 C C 1.526 176.461 174.990 -0.090 0.000 1.273 93 C CA 0.351 59.313 59.018 -0.094 0.000 1.879 93 C CB 0.302 28.035 27.740 -0.012 0.000 2.376 93 C HN 0.964 nan 8.230 nan 0.000 0.534 94 T N 5.821 120.227 114.554 -0.248 0.000 2.622 94 T HA -0.084 4.298 4.350 0.053 0.000 0.266 94 T C -0.710 173.937 174.700 -0.089 0.000 1.047 94 T CA 2.343 64.382 62.100 -0.101 0.000 1.159 94 T CB -0.836 67.912 68.868 -0.200 0.000 0.863 94 T HN 0.789 nan 8.240 nan 0.000 0.422 95 P HA -0.016 nan 4.420 nan 0.000 0.225 95 P C -0.273 176.803 177.300 -0.372 0.000 1.156 95 P CA 1.141 64.006 63.100 -0.391 0.000 0.787 95 P CB -0.161 31.171 31.700 -0.614 0.000 0.802 96 H N -0.675 118.303 119.070 -0.153 0.000 2.317 96 H HA 0.307 4.902 4.556 0.064 0.000 0.231 96 H C -2.029 172.897 175.328 -0.670 0.000 1.442 96 H CA -1.984 53.736 56.048 -0.546 0.000 1.336 96 H CB 0.654 29.983 29.762 -0.721 0.000 1.533 96 H HN 0.052 nan 8.280 nan 0.000 0.522 97 P HA -0.164 nan 4.420 nan 0.000 0.226 97 P C 1.042 178.361 177.300 0.032 0.000 1.153 97 P CA 0.790 63.920 63.100 0.050 0.000 0.777 97 P CB -0.137 31.571 31.700 0.013 0.000 0.794 98 F N -2.264 117.757 119.950 0.118 0.000 2.365 98 F HA 0.075 4.626 4.527 0.039 0.000 0.300 98 F C 0.956 176.811 175.800 0.092 0.000 1.090 98 F CA -0.019 58.028 58.000 0.079 0.000 1.408 98 F CB -1.679 37.354 39.000 0.055 0.000 1.060 98 F HN -0.243 nan 8.300 nan 0.000 0.534 99 M N 2.445 121.926 119.600 -0.197 0.000 2.251 99 M HA 0.287 4.799 4.480 0.053 0.000 0.346 99 M C -0.321 176.105 176.300 0.211 0.000 1.499 99 M CA 0.896 56.172 55.300 -0.039 0.000 1.128 99 M CB 0.524 32.924 32.600 -0.333 0.000 1.809 99 M HN 0.135 nan 8.290 nan 0.000 0.464 100 R N 1.387 122.035 120.500 0.246 0.000 2.771 100 R HA 0.850 5.222 4.340 0.053 0.000 0.274 100 R C -0.405 175.829 176.300 -0.110 0.000 0.987 100 R CA -0.779 55.371 56.100 0.083 0.000 0.908 100 R CB 2.583 32.907 30.300 0.040 0.000 1.213 100 R HN 0.866 nan 8.270 nan 0.000 0.468 101 G N 0.660 109.019 108.800 -0.734 0.000 2.721 101 G HA2 0.552 4.544 3.960 0.053 0.000 0.296 101 G HA3 0.552 4.544 3.960 0.053 0.000 0.296 101 G C -1.816 172.597 174.900 -0.812 0.000 1.383 101 G CA -0.557 44.038 45.100 -0.841 0.000 0.788 101 G HN 0.427 nan 8.290 nan 0.000 0.500 102 K N -0.819 119.430 120.400 -0.252 0.000 2.542 102 K HA 0.627 4.979 4.320 0.053 0.000 0.259 102 K C -1.776 174.965 176.600 0.235 0.000 0.932 102 K CA -0.656 55.668 56.287 0.062 0.000 0.820 102 K CB 2.529 35.044 32.500 0.025 0.000 1.345 102 K HN 0.414 nan 8.250 nan 0.000 0.432 103 V N 5.216 125.291 119.914 0.269 0.000 2.384 103 V HA 0.461 4.613 4.120 0.053 0.000 0.287 103 V C -0.259 175.860 176.094 0.042 0.000 1.020 103 V CA -0.715 61.611 62.300 0.044 0.000 0.850 103 V CB 1.224 32.844 31.823 -0.339 0.000 0.987 103 V HN 0.671 nan 8.190 nan 0.000 0.436 104 I N 5.152 125.724 120.570 0.005 0.000 2.321 104 I HA 0.464 4.666 4.170 0.053 0.000 0.291 104 I C -0.533 175.588 176.117 0.006 0.000 0.998 104 I CA -0.655 60.659 61.300 0.024 0.000 1.227 104 I CB 1.776 39.783 38.000 0.013 0.000 1.368 104 I HN 0.276 nan 8.210 nan 0.000 0.466 105 V N 6.388 126.338 119.914 0.060 0.000 2.417 105 V HA 0.345 4.497 4.120 0.053 0.000 0.291 105 V C 0.093 176.224 176.094 0.062 0.000 1.024 105 V CA -0.647 61.689 62.300 0.061 0.000 0.861 105 V CB 1.619 33.533 31.823 0.151 0.000 0.985 105 V HN 0.723 nan 8.190 nan 0.000 0.436 106 E N 0.000 120.223 120.200 0.038 0.000 2.725 106 E HA 0.000 4.382 4.350 0.053 0.000 0.291 106 E CA 0.000 56.418 56.400 0.030 0.000 0.976 106 E CB 0.000 29.711 29.700 0.018 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440