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 3k3s_1_G DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTNL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 0 G C 0.000 174.834 174.900 -0.110 0.000 0.946 0 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 3 Y N -1.711 118.648 120.300 0.098 0.000 2.713 3 Y HA 0.788 5.345 4.550 0.013 0.000 0.335 3 Y C -1.345 174.594 175.900 0.065 0.000 1.222 3 Y CA -1.382 56.794 58.100 0.127 0.000 1.061 3 Y CB 1.420 40.039 38.460 0.266 0.000 1.314 3 Y HN -0.081 nan 8.280 nan 0.000 0.453 4 I N 2.072 122.790 120.570 0.247 0.000 2.571 4 I HA 0.397 4.591 4.170 0.040 0.000 0.289 4 I C -1.508 174.662 176.117 0.087 0.000 1.115 4 I CA -0.955 60.423 61.300 0.130 0.000 1.045 4 I CB 1.835 39.867 38.000 0.053 0.000 1.238 4 I HN 0.801 nan 8.210 nan 0.000 0.424 5 K N 7.537 127.987 120.400 0.084 0.000 2.250 5 K HA 0.371 4.715 4.320 0.040 0.000 0.280 5 K C 0.455 177.064 176.600 0.015 0.000 1.098 5 K CA -0.346 55.945 56.287 0.007 0.000 0.916 5 K CB 0.786 33.298 32.500 0.020 0.000 1.209 5 K HN 0.713 nan 8.250 nan 0.000 0.461 6 I N 2.163 122.734 120.570 0.000 0.000 2.315 6 I HA -0.134 4.060 4.170 0.040 0.000 0.248 6 I C 1.131 177.310 176.117 0.104 0.000 1.117 6 I CA 0.823 62.154 61.300 0.052 0.000 1.404 6 I CB -0.101 37.934 38.000 0.057 0.000 1.071 6 I HN 0.606 nan 8.210 nan 0.000 0.419 7 H N -0.541 118.517 119.070 -0.019 0.000 2.768 7 H HA 0.384 4.939 4.556 -0.003 0.000 0.371 7 H C 0.530 175.847 175.328 -0.018 0.000 1.151 7 H CA -0.089 55.956 56.048 -0.005 0.000 1.165 7 H CB 2.133 31.898 29.762 0.005 0.000 1.722 7 H HN -0.031 nan 8.280 nan 0.000 0.543 8 A N 4.133 126.846 122.820 -0.179 0.000 1.948 8 A HA -0.136 4.208 4.320 0.040 0.000 0.220 8 A C 2.155 179.797 177.584 0.097 0.000 1.177 8 A CA 1.404 53.411 52.037 -0.050 0.000 0.636 8 A CB -0.512 18.410 19.000 -0.129 0.000 0.815 8 A HN 0.673 nan 8.150 nan 0.000 0.449 9 L N -0.327 121.087 121.223 0.318 0.000 2.492 9 L HA 0.009 4.374 4.340 0.040 0.000 0.223 9 L C -0.147 176.758 176.870 0.059 0.000 1.132 9 L CA -0.273 54.670 54.840 0.170 0.000 0.850 9 L CB -0.529 41.620 42.059 0.151 0.000 0.966 9 L HN 0.215 nan 8.230 nan 0.000 0.454 10 D N 1.121 121.552 120.400 0.052 0.000 2.399 10 D HA -0.006 4.658 4.640 0.040 0.000 0.241 10 D C 0.820 177.082 176.300 -0.063 0.000 1.133 10 D CA 0.198 54.169 54.000 -0.048 0.000 0.890 10 D CB 0.631 41.383 40.800 -0.081 0.000 1.201 10 D HN 0.149 nan 8.370 nan 0.000 0.432 11 N N -0.388 118.256 118.700 -0.094 0.000 2.204 11 N HA 0.063 4.827 4.740 0.040 0.000 0.219 11 N C -0.486 174.946 175.510 -0.129 0.000 1.151 11 N CA -0.384 52.614 53.050 -0.087 0.000 0.867 11 N CB 0.177 38.627 38.487 -0.061 0.000 1.043 11 N HN 0.166 nan 8.380 nan 0.000 0.516 12 V N -3.729 116.072 119.914 -0.188 0.000 2.962 12 V HA 1.019 5.163 4.120 0.040 0.000 0.313 12 V C -0.658 175.221 176.094 -0.359 0.000 1.099 12 V CA -1.335 60.796 62.300 -0.282 0.000 0.971 12 V CB 1.338 33.004 31.823 -0.262 0.000 1.028 12 V HN 0.223 nan 8.190 nan 0.000 0.430 13 A N 2.387 124.839 122.820 -0.614 0.000 2.401 13 A HA 0.895 5.239 4.320 0.040 0.000 0.310 13 A C -0.761 176.494 177.584 -0.547 0.000 1.075 13 A CA -0.777 50.916 52.037 -0.573 0.000 0.746 13 A CB 2.002 20.606 19.000 -0.660 0.000 1.277 13 A HN 1.354 nan 8.150 nan 0.000 0.425 14 V N 1.792 121.594 119.914 -0.187 0.000 2.407 14 V HA 0.537 4.681 4.120 0.040 0.000 0.278 14 V C 0.900 177.091 176.094 0.162 0.000 1.037 14 V CA -0.271 62.020 62.300 -0.015 0.000 0.900 14 V CB 1.056 32.890 31.823 0.017 0.000 0.983 14 V HN 1.173 nan 8.190 nan 0.000 0.459 15 A N 5.279 128.263 122.820 0.273 0.000 2.488 15 A HA 0.470 4.814 4.320 0.040 0.000 0.249 15 A C 0.696 178.391 177.584 0.185 0.000 1.083 15 A CA -0.038 52.192 52.037 0.321 0.000 0.768 15 A CB 0.049 19.218 19.000 0.281 0.000 1.017 15 A HN 0.921 nan 8.150 nan 0.000 0.496 16 L N 1.168 122.486 121.223 0.158 0.000 2.640 16 L HA 0.386 4.750 4.340 0.040 0.000 0.230 16 L C 0.918 177.821 176.870 0.055 0.000 1.123 16 L CA 0.640 55.530 54.840 0.083 0.000 0.900 16 L CB -0.193 41.896 42.059 0.050 0.000 1.146 16 L HN 0.800 nan 8.230 nan 0.000 0.484 17 A N -1.176 121.683 122.820 0.065 0.000 2.593 17 A HA 0.513 4.857 4.320 0.040 0.000 0.290 17 A C -1.457 176.146 177.584 0.031 0.000 1.126 17 A CA -0.682 51.375 52.037 0.034 0.000 0.695 17 A CB 0.994 20.009 19.000 0.025 0.000 1.290 17 A HN -0.060 nan 8.150 nan 0.000 0.414 18 D N 1.416 121.817 120.400 0.001 0.000 2.401 18 D HA 0.415 5.079 4.640 0.040 0.000 0.254 18 D C -0.482 175.811 176.300 -0.013 0.000 1.192 18 D CA 0.889 54.877 54.000 -0.020 0.000 0.885 18 D CB 0.429 41.209 40.800 -0.035 0.000 1.147 18 D HN 0.379 nan 8.370 nan 0.000 0.478 19 L N 1.519 122.728 121.223 -0.023 0.000 2.329 19 L HA 0.580 4.944 4.340 0.040 0.000 0.279 19 L C 0.543 177.371 176.870 -0.069 0.000 1.014 19 L CA -1.186 53.630 54.840 -0.040 0.000 0.814 19 L CB 1.667 43.688 42.059 -0.064 0.000 1.257 19 L HN 0.273 nan 8.230 nan 0.000 0.424 20 A N 2.035 124.818 122.820 -0.061 0.000 2.371 20 A HA 0.221 4.565 4.320 0.040 0.000 0.257 20 A C 0.149 177.685 177.584 -0.080 0.000 1.089 20 A CA -0.334 51.667 52.037 -0.061 0.000 0.794 20 A CB 0.388 19.363 19.000 -0.042 0.000 1.029 20 A HN 0.822 nan 8.150 nan 0.000 0.488 21 E N 0.668 120.827 120.200 -0.069 0.000 2.568 21 E HA 0.223 4.597 4.350 0.040 0.000 0.262 21 E C 1.294 177.858 176.600 -0.059 0.000 0.961 21 E CA 1.286 57.647 56.400 -0.065 0.000 0.945 21 E CB 0.010 29.684 29.700 -0.042 0.000 0.924 21 E HN 1.551 nan 8.360 nan 0.000 0.467 22 G N 3.108 111.870 108.800 -0.063 0.000 2.199 22 G HA2 -0.271 3.713 3.960 0.040 0.000 0.254 22 G HA3 -0.271 3.713 3.960 0.040 0.000 0.254 22 G C 0.354 175.219 174.900 -0.058 0.000 0.982 22 G CA 0.301 45.370 45.100 -0.051 0.000 0.632 22 G HN 0.642 nan 8.290 nan 0.000 0.529 23 T N 2.009 116.514 114.554 -0.081 0.000 2.888 23 T HA 0.402 4.776 4.350 0.040 0.000 0.301 23 T C 0.265 174.911 174.700 -0.091 0.000 1.001 23 T CA 0.331 62.385 62.100 -0.077 0.000 1.147 23 T CB 1.079 69.891 68.868 -0.094 0.000 0.931 23 T HN 0.379 nan 8.240 nan 0.000 0.541 24 E N 2.196 122.368 120.200 -0.048 0.000 2.167 24 E HA 0.379 4.754 4.350 0.040 0.000 0.284 24 E C -0.703 175.882 176.600 -0.025 0.000 1.016 24 E CA -0.488 55.889 56.400 -0.039 0.000 0.817 24 E CB 1.201 30.895 29.700 -0.010 0.000 1.080 24 E HN 0.269 nan 8.360 nan 0.000 0.397 25 V N 2.456 122.331 119.914 -0.066 0.000 2.513 25 V HA 0.308 4.452 4.120 0.040 0.000 0.299 25 V C -0.175 175.915 176.094 -0.007 0.000 1.035 25 V CA -0.534 61.715 62.300 -0.084 0.000 0.889 25 V CB 1.933 33.560 31.823 -0.326 0.000 0.988 25 V HN 0.530 nan 8.190 nan 0.000 0.440 26 S N 3.272 119.034 115.700 0.102 0.000 2.659 26 S HA 0.739 5.233 4.470 0.040 0.000 0.312 26 S C -1.283 173.415 174.600 0.163 0.000 1.114 26 S CA -0.435 57.828 58.200 0.105 0.000 1.063 26 S CB 1.313 64.573 63.200 0.100 0.000 0.996 26 S HN 0.703 nan 8.310 nan 0.000 0.478 27 V N 5.600 125.579 119.914 0.107 0.000 2.777 27 V HA 0.431 4.575 4.120 0.040 0.000 0.306 27 V C -0.267 175.867 176.094 0.066 0.000 1.112 27 V CA -0.252 62.122 62.300 0.124 0.000 0.917 27 V CB 1.592 33.510 31.823 0.159 0.000 1.018 27 V HN 1.104 nan 8.190 nan 0.000 0.426 28 D N 3.563 123.997 120.400 0.056 0.000 3.740 28 D HA -0.331 4.333 4.640 0.040 0.000 0.147 28 D C 1.083 177.400 176.300 0.029 0.000 0.885 28 D CA 2.302 56.322 54.000 0.033 0.000 1.051 28 D CB -0.597 40.217 40.800 0.023 0.000 0.480 28 D HN 1.090 nan 8.370 nan 0.000 0.469 29 N N 1.027 119.740 118.700 0.021 0.000 2.276 29 N HA 0.172 4.936 4.740 0.040 0.000 0.212 29 N C 0.206 175.726 175.510 0.018 0.000 1.127 29 N CA 0.471 53.532 53.050 0.018 0.000 0.834 29 N CB -0.010 38.484 38.487 0.013 0.000 1.014 29 N HN 0.332 nan 8.380 nan 0.000 0.491 30 Q N -0.272 119.541 119.800 0.022 0.000 2.330 30 Q HA 0.454 4.818 4.340 0.040 0.000 0.269 30 Q C -1.237 174.777 176.000 0.022 0.000 1.022 30 Q CA -0.614 55.200 55.803 0.019 0.000 0.796 30 Q CB 2.082 30.828 28.738 0.015 0.000 1.271 30 Q HN 0.234 nan 8.270 nan 0.000 0.450 31 T N 1.910 116.475 114.554 0.017 0.000 2.840 31 T HA 0.518 4.892 4.350 0.040 0.000 0.287 31 T C -0.687 174.016 174.700 0.006 0.000 0.991 31 T CA -0.602 61.506 62.100 0.013 0.000 0.964 31 T CB 1.103 69.979 68.868 0.013 0.000 0.954 31 T HN 0.456 nan 8.240 nan 0.000 0.438 32 V N 1.133 121.045 119.914 -0.003 0.000 2.914 32 V HA 0.894 5.039 4.120 0.040 0.000 0.314 32 V C -0.443 175.621 176.094 -0.050 0.000 1.084 32 V CA -0.750 61.544 62.300 -0.009 0.000 0.963 32 V CB 2.203 34.044 31.823 0.031 0.000 1.025 32 V HN 0.717 nan 8.190 nan 0.000 0.432 33 T N 4.929 119.453 114.554 -0.051 0.000 2.779 33 T HA 0.572 4.947 4.350 0.040 0.000 0.280 33 T C -0.104 174.534 174.700 -0.103 0.000 0.987 33 T CA -0.362 61.693 62.100 -0.075 0.000 0.966 33 T CB 1.050 69.891 68.868 -0.044 0.000 0.933 33 T HN 0.697 nan 8.240 nan 0.000 0.442 34 L N 3.682 124.802 121.223 -0.172 0.000 2.499 34 L HA 0.225 4.589 4.340 0.040 0.000 0.273 34 L C 1.675 178.486 176.870 -0.097 0.000 1.195 34 L CA 0.042 54.761 54.840 -0.202 0.000 0.882 34 L CB 0.546 42.426 42.059 -0.298 0.000 1.133 34 L HN 0.624 nan 8.230 nan 0.000 0.483 35 R N 1.718 122.187 120.500 -0.052 0.000 2.300 35 R HA 0.046 4.410 4.340 0.040 0.000 0.199 35 R C 0.005 176.300 176.300 -0.007 0.000 0.920 35 R CA 0.163 56.255 56.100 -0.014 0.000 1.046 35 R CB 0.263 30.573 30.300 0.017 0.000 0.984 35 R HN 0.644 nan 8.270 nan 0.000 0.493 36 Q N -0.099 119.688 119.800 -0.021 0.000 2.630 36 Q HA 0.178 4.542 4.340 0.040 0.000 0.295 36 Q C -1.786 174.181 176.000 -0.054 0.000 0.944 36 Q CA -0.809 54.982 55.803 -0.020 0.000 0.766 36 Q CB 0.667 29.413 28.738 0.014 0.000 1.471 36 Q HN -0.217 nan 8.270 nan 0.000 0.416 37 D N 0.568 120.934 120.400 -0.056 0.000 2.424 37 D HA 0.379 5.043 4.640 0.040 0.000 0.244 37 D C -0.406 175.836 176.300 -0.097 0.000 1.134 37 D CA 0.157 54.113 54.000 -0.074 0.000 0.881 37 D CB 1.028 41.791 40.800 -0.063 0.000 1.191 37 D HN 0.306 nan 8.370 nan 0.000 0.445 38 V N 1.708 121.562 119.914 -0.100 0.000 2.487 38 V HA 0.546 4.690 4.120 0.040 0.000 0.298 38 V C 0.346 176.389 176.094 -0.085 0.000 1.028 38 V CA -1.054 61.189 62.300 -0.094 0.000 0.860 38 V CB 1.604 33.425 31.823 -0.003 0.000 0.991 38 V HN 0.685 nan 8.190 nan 0.000 0.427 39 A N 5.213 127.930 122.820 -0.172 0.000 2.351 39 A HA 0.591 4.935 4.320 0.040 0.000 0.257 39 A C 0.622 178.108 177.584 -0.163 0.000 1.087 39 A CA -0.479 51.421 52.037 -0.228 0.000 0.798 39 A CB 0.218 18.960 19.000 -0.430 0.000 1.033 39 A HN 1.044 nan 8.150 nan 0.000 0.488 40 R N 0.902 121.347 120.500 -0.092 0.000 2.697 40 R HA 0.360 4.724 4.340 0.040 0.000 0.265 40 R C 0.904 177.196 176.300 -0.012 0.000 1.009 40 R CA 0.501 56.593 56.100 -0.014 0.000 1.099 40 R CB -0.116 30.182 30.300 -0.003 0.000 0.965 40 R HN 1.970 nan 8.270 nan 0.000 0.428 41 G N 0.520 109.369 108.800 0.081 0.000 2.253 41 G HA2 -0.305 3.680 3.960 0.040 0.000 0.251 41 G HA3 -0.305 3.680 3.960 0.040 0.000 0.251 41 G C -0.002 175.060 174.900 0.270 0.000 0.998 41 G CA 0.433 45.618 45.100 0.141 0.000 0.621 41 G HN 0.860 nan 8.290 nan 0.000 0.524 42 H N 0.985 120.128 119.070 0.121 0.000 2.495 42 H HA 0.564 5.142 4.556 0.037 0.000 0.350 42 H C 0.429 175.845 175.328 0.147 0.000 1.202 42 H CA -0.120 56.022 56.048 0.157 0.000 1.322 42 H CB 1.000 30.894 29.762 0.219 0.000 1.544 42 H HN 0.448 nan 8.280 nan 0.000 0.565 43 K N 1.223 121.770 120.400 0.244 0.000 2.281 43 K HA 0.436 4.781 4.320 0.040 0.000 0.242 43 K C -1.374 175.370 176.600 0.239 0.000 0.971 43 K CA -0.777 55.564 56.287 0.090 0.000 0.834 43 K CB 1.922 34.349 32.500 -0.122 0.000 1.181 43 K HN 0.430 nan 8.250 nan 0.000 0.435 44 F N -1.240 118.752 119.950 0.070 0.000 2.593 44 F HA 0.740 5.309 4.527 0.069 0.000 0.320 44 F C -0.637 175.159 175.800 -0.006 0.000 1.060 44 F CA -1.505 56.530 58.000 0.058 0.000 0.940 44 F CB 1.195 40.219 39.000 0.041 0.000 1.268 44 F HN 0.642 nan 8.300 nan 0.000 0.475 45 A N 2.366 125.283 122.820 0.161 0.000 2.450 45 A HA 0.437 4.781 4.320 0.040 0.000 0.255 45 A C 0.449 178.091 177.584 0.096 0.000 1.096 45 A CA -0.527 51.539 52.037 0.048 0.000 0.778 45 A CB 0.120 19.150 19.000 0.051 0.000 1.031 45 A HN 1.017 nan 8.150 nan 0.000 0.494 46 L N 1.446 122.662 121.223 -0.013 0.000 2.509 46 L HA 0.139 4.503 4.340 0.040 0.000 0.222 46 L C 1.182 178.063 176.870 0.019 0.000 1.123 46 L CA 0.930 55.774 54.840 0.006 0.000 0.856 46 L CB 0.053 42.077 42.059 -0.060 0.000 0.985 46 L HN 0.821 nan 8.230 nan 0.000 0.456 47 T N -2.053 112.508 114.554 0.012 0.000 2.769 47 T HA 0.199 4.573 4.350 0.040 0.000 0.306 47 T C -1.530 173.177 174.700 0.011 0.000 1.400 47 T CA -0.834 61.272 62.100 0.011 0.000 1.007 47 T CB 1.450 70.319 68.868 0.001 0.000 1.392 47 T HN -0.190 nan 8.240 nan 0.000 0.500 48 D N 1.812 122.219 120.400 0.011 0.000 2.443 48 D HA 0.289 4.953 4.640 0.040 0.000 0.239 48 D C -0.115 176.187 176.300 0.003 0.000 1.136 48 D CA 0.616 54.622 54.000 0.010 0.000 0.879 48 D CB 0.371 41.176 40.800 0.009 0.000 1.195 48 D HN 0.428 nan 8.370 nan 0.000 0.443 49 I N 1.666 122.237 120.570 0.001 0.000 2.411 49 I HA 0.336 4.530 4.170 0.040 0.000 0.284 49 I C 0.389 176.507 176.117 0.002 0.000 1.012 49 I CA -0.931 60.368 61.300 -0.002 0.000 1.119 49 I CB 1.581 39.574 38.000 -0.013 0.000 1.261 49 I HN 0.266 nan 8.210 nan 0.000 0.448 50 A N 6.176 129.000 122.820 0.006 0.000 2.445 50 A HA 0.167 4.511 4.320 0.040 0.000 0.242 50 A C 0.411 177.998 177.584 0.005 0.000 1.075 50 A CA -0.230 51.809 52.037 0.004 0.000 0.777 50 A CB 0.281 19.283 19.000 0.004 0.000 1.013 50 A HN 0.795 nan 8.150 nan 0.000 0.493 51 K N 0.730 121.129 120.400 -0.002 0.000 2.530 51 K HA 0.179 4.524 4.320 0.040 0.000 0.280 51 K C 1.266 177.861 176.600 -0.008 0.000 1.004 51 K CA 1.345 57.629 56.287 -0.006 0.000 1.071 51 K CB -0.273 32.219 32.500 -0.013 0.000 0.876 51 K HN 1.691 nan 8.250 nan 0.000 0.487 52 G N 1.786 110.585 108.800 -0.002 0.000 2.205 52 G HA2 -0.311 3.673 3.960 0.040 0.000 0.261 52 G HA3 -0.311 3.673 3.960 0.040 0.000 0.261 52 G C 0.137 175.061 174.900 0.041 0.000 0.980 52 G CA 0.223 45.299 45.100 -0.041 0.000 0.632 52 G HN 0.945 nan 8.290 nan 0.000 0.533 53 A N -0.085 122.790 122.820 0.093 0.000 2.271 53 A HA 0.648 4.992 4.320 0.040 0.000 0.288 53 A C 0.500 178.206 177.584 0.203 0.000 1.094 53 A CA -0.323 51.791 52.037 0.130 0.000 0.828 53 A CB 0.320 19.353 19.000 0.055 0.000 1.091 53 A HN 0.335 nan 8.150 nan 0.000 0.493 54 N N 0.033 118.819 118.700 0.143 0.000 2.513 54 N HA 0.217 4.981 4.740 0.040 0.000 0.268 54 N C -0.653 174.823 175.510 -0.056 0.000 1.180 54 N CA 0.067 53.111 53.050 -0.010 0.000 0.948 54 N CB 1.179 39.633 38.487 -0.056 0.000 1.083 54 N HN 0.322 nan 8.380 nan 0.000 0.455 55 V N 4.219 124.061 119.914 -0.121 0.000 2.406 55 V HA 0.323 4.467 4.120 0.040 0.000 0.272 55 V C 0.570 176.572 176.094 -0.154 0.000 1.043 55 V CA -0.365 61.858 62.300 -0.128 0.000 0.915 55 V CB 0.445 32.184 31.823 -0.139 0.000 0.988 55 V HN 0.429 nan 8.190 nan 0.000 0.466 56 I N 5.481 125.965 120.570 -0.143 0.000 2.406 56 I HA 0.590 4.784 4.170 0.040 0.000 0.290 56 I C -0.188 175.807 176.117 -0.203 0.000 0.999 56 I CA -0.425 60.784 61.300 -0.151 0.000 1.124 56 I CB 1.595 39.528 38.000 -0.112 0.000 1.289 56 I HN 0.531 nan 8.210 nan 0.000 0.441 57 K N 5.195 125.439 120.400 -0.259 0.000 2.523 57 K HA 0.366 4.710 4.320 0.040 0.000 0.257 57 K C -1.049 175.289 176.600 -0.437 0.000 0.932 57 K CA -0.499 55.500 56.287 -0.481 0.000 0.812 57 K CB 1.319 33.360 32.500 -0.765 0.000 1.326 57 K HN 0.510 nan 8.250 nan 0.000 0.433 58 Y N 0.630 120.891 120.300 -0.064 0.000 4.798 58 Y HA -0.264 4.308 4.550 0.038 0.000 0.237 58 Y C 0.819 176.561 175.900 -0.264 0.000 1.017 58 Y CA 1.066 59.126 58.100 -0.066 0.000 2.010 58 Y CB -2.276 36.147 38.460 -0.062 0.000 1.582 58 Y HN 1.045 nan 8.280 nan 0.000 0.621 59 G N -0.455 108.125 108.800 -0.367 0.000 2.143 59 G HA2 -0.246 3.739 3.960 0.040 0.000 0.248 59 G HA3 -0.246 3.739 3.960 0.040 0.000 0.248 59 G C -0.242 174.437 174.900 -0.369 0.000 0.991 59 G CA 0.262 44.840 45.100 -0.868 0.000 0.689 59 G HN 0.552 nan 8.290 nan 0.000 0.522 60 L N 0.317 121.439 121.223 -0.169 0.000 2.370 60 L HA 0.568 4.932 4.340 0.040 0.000 0.266 60 L C -2.212 174.603 176.870 -0.093 0.000 1.002 60 L CA -2.726 52.060 54.840 -0.089 0.000 0.818 60 L CB 2.579 44.636 42.059 -0.004 0.000 1.325 60 L HN -0.156 nan 8.230 nan 0.000 0.418 61 P HA 0.119 nan 4.420 nan 0.000 0.276 61 P C 0.360 177.569 177.300 -0.151 0.000 1.264 61 P CA 0.033 63.045 63.100 -0.146 0.000 0.769 61 P CB 0.506 32.111 31.700 -0.160 0.000 0.840 62 I N 0.765 121.241 120.570 -0.156 0.000 3.968 62 I HA 0.524 4.718 4.170 0.040 0.000 0.328 62 I C 0.641 176.655 176.117 -0.172 0.000 1.290 62 I CA -0.086 61.146 61.300 -0.114 0.000 1.163 62 I CB 0.326 38.299 38.000 -0.045 0.000 1.024 62 I HN 0.360 nan 8.210 nan 0.000 0.413 63 G N -0.027 108.600 108.800 -0.289 0.000 2.320 63 G HA2 0.402 4.386 3.960 0.040 0.000 0.296 63 G HA3 0.402 4.386 3.960 0.040 0.000 0.296 63 G C -2.202 172.421 174.900 -0.462 0.000 1.306 63 G CA -0.697 44.198 45.100 -0.342 0.000 0.836 63 G HN 0.019 nan 8.290 nan 0.000 0.517 64 Y N 0.155 120.430 120.300 -0.042 0.000 2.429 64 Y HA 0.700 5.277 4.550 0.046 0.000 0.342 64 Y C 0.821 176.688 175.900 -0.055 0.000 1.004 64 Y CA -0.240 57.834 58.100 -0.044 0.000 1.075 64 Y CB 2.164 40.604 38.460 -0.034 0.000 1.214 64 Y HN 0.852 nan 8.280 nan 0.000 0.455 65 A N 3.127 126.015 122.820 0.114 0.000 2.477 65 A HA 0.240 4.584 4.320 0.040 0.000 0.246 65 A C 0.688 178.286 177.584 0.022 0.000 1.078 65 A CA -0.105 51.946 52.037 0.023 0.000 0.770 65 A CB 0.085 19.087 19.000 0.003 0.000 1.011 65 A HN 1.040 nan 8.150 nan 0.000 0.494 66 L N 1.027 122.240 121.223 -0.015 0.000 2.341 66 L HA 0.216 4.580 4.340 0.040 0.000 0.214 66 L C 1.188 178.045 176.870 -0.022 0.000 1.115 66 L CA 1.060 55.889 54.840 -0.017 0.000 0.820 66 L CB -0.247 41.794 42.059 -0.030 0.000 0.944 66 L HN 0.842 nan 8.230 nan 0.000 0.452 67 A N -1.559 121.244 122.820 -0.029 0.000 2.593 67 A HA 0.440 4.784 4.320 0.040 0.000 0.290 67 A C -1.379 176.194 177.584 -0.018 0.000 1.126 67 A CA -0.774 51.250 52.037 -0.020 0.000 0.695 67 A CB 0.845 19.834 19.000 -0.018 0.000 1.290 67 A HN -0.079 nan 8.150 nan 0.000 0.414 68 D N 0.731 121.126 120.400 -0.008 0.000 2.455 68 D HA 0.318 4.982 4.640 0.040 0.000 0.241 68 D C -0.418 175.880 176.300 -0.004 0.000 1.138 68 D CA 1.089 55.087 54.000 -0.004 0.000 0.877 68 D CB 0.493 41.294 40.800 0.002 0.000 1.187 68 D HN 0.370 nan 8.370 nan 0.000 0.451 69 I N 1.738 122.306 120.570 -0.003 0.000 2.411 69 I HA 0.324 4.519 4.170 0.040 0.000 0.284 69 I C 0.294 176.422 176.117 0.018 0.000 1.012 69 I CA -0.904 60.398 61.300 0.003 0.000 1.119 69 I CB 1.580 39.571 38.000 -0.015 0.000 1.261 69 I HN 0.259 nan 8.210 nan 0.000 0.448 70 A N 4.987 127.825 122.820 0.030 0.000 2.388 70 A HA 0.671 5.015 4.320 0.040 0.000 0.257 70 A C 0.684 178.294 177.584 0.044 0.000 1.095 70 A CA -0.335 51.721 52.037 0.032 0.000 0.791 70 A CB 0.498 19.517 19.000 0.032 0.000 1.029 70 A HN 0.872 nan 8.150 nan 0.000 0.489 71 A N 1.155 123.998 122.820 0.038 0.000 2.580 71 A HA 0.431 4.775 4.320 0.040 0.000 0.244 71 A C 1.651 179.274 177.584 0.065 0.000 1.045 71 A CA 1.069 53.137 52.037 0.052 0.000 0.761 71 A CB -0.924 18.097 19.000 0.035 0.000 0.962 71 A HN 2.781 nan 8.150 nan 0.000 0.512 72 G N 1.280 110.150 108.800 0.117 0.000 2.175 72 G HA2 -0.222 3.762 3.960 0.040 0.000 0.244 72 G HA3 -0.222 3.762 3.960 0.040 0.000 0.244 72 G C 0.151 175.111 174.900 0.099 0.000 0.982 72 G CA 0.503 45.653 45.100 0.083 0.000 0.641 72 G HN 1.068 nan 8.290 nan 0.000 0.527 73 E N 0.339 120.623 120.200 0.140 0.000 2.313 73 E HA 0.392 4.766 4.350 0.040 0.000 0.272 73 E C 0.315 177.078 176.600 0.272 0.000 1.038 73 E CA -0.825 55.676 56.400 0.168 0.000 0.863 73 E CB 0.335 30.111 29.700 0.127 0.000 1.060 73 E HN 0.424 nan 8.360 nan 0.000 0.402 74 H N 2.741 121.927 119.070 0.193 0.000 2.964 74 H HA 0.097 4.675 4.556 0.037 0.000 0.328 74 H C -1.008 174.475 175.328 0.258 0.000 1.030 74 H CA -0.348 55.849 56.048 0.250 0.000 1.445 74 H CB 0.538 30.446 29.762 0.243 0.000 1.449 74 H HN 0.096 nan 8.280 nan 0.000 0.581 75 V N 7.339 127.294 119.914 0.068 0.000 2.350 75 V HA 0.222 4.366 4.120 0.040 0.000 0.285 75 V C -0.103 175.834 176.094 -0.261 0.000 1.014 75 V CA -0.443 61.776 62.300 -0.136 0.000 0.831 75 V CB 1.062 32.827 31.823 -0.097 0.000 1.000 75 V HN 0.825 nan 8.190 nan 0.000 0.433 76 H N 2.763 121.619 119.070 -0.356 0.000 3.480 76 H HA 0.569 5.154 4.556 0.048 0.000 0.302 76 H C 1.091 176.320 175.328 -0.165 0.000 1.623 76 H CA 0.137 56.048 56.048 -0.228 0.000 1.183 76 H CB 1.762 31.363 29.762 -0.268 0.000 1.766 76 H HN 0.381 nan 8.280 nan 0.000 0.726 77 A N 0.354 123.341 122.820 0.277 0.000 2.015 77 A HA -0.152 4.192 4.320 0.040 0.000 0.219 77 A C 1.749 179.360 177.584 0.044 0.000 1.163 77 A CA 1.778 53.874 52.037 0.098 0.000 0.646 77 A CB -0.974 18.049 19.000 0.039 0.000 0.806 77 A HN 0.721 nan 8.150 nan 0.000 0.448 78 H N 0.349 119.385 119.070 -0.056 0.000 2.491 78 H HA -0.042 4.537 4.556 0.039 0.000 0.290 78 H C 0.517 175.829 175.328 -0.026 0.000 1.050 78 H CA 1.407 57.430 56.048 -0.041 0.000 1.309 78 H CB -0.295 29.442 29.762 -0.041 0.000 1.392 78 H HN 0.646 nan 8.280 nan 0.000 0.554 79 N N 0.216 118.567 118.700 -0.582 0.000 2.232 79 N HA 0.035 4.799 4.740 0.040 0.000 0.240 79 N C -0.527 174.844 175.510 -0.231 0.000 1.307 79 N CA 0.272 53.085 53.050 -0.395 0.000 0.859 79 N CB 0.479 38.664 38.487 -0.504 0.000 1.260 79 N HN 0.365 nan 8.380 nan 0.000 0.501 80 T N -2.491 111.962 114.554 -0.168 0.000 2.916 80 T HA 0.531 4.905 4.350 0.040 0.000 0.305 80 T C -0.991 173.691 174.700 -0.029 0.000 1.119 80 T CA -0.933 61.117 62.100 -0.083 0.000 1.008 80 T CB 2.633 71.440 68.868 -0.101 0.000 1.129 80 T HN 0.221 nan 8.240 nan 0.000 0.480 81 R N 1.520 122.026 120.500 0.011 0.000 2.265 81 R HA 0.524 4.888 4.340 0.040 0.000 0.328 81 R C -0.404 175.906 176.300 0.015 0.000 0.969 81 R CA -0.326 55.795 56.100 0.035 0.000 0.832 81 R CB 0.956 31.307 30.300 0.084 0.000 1.139 81 R HN 0.763 nan 8.270 nan 0.000 0.457 82 T N 2.739 117.294 114.554 0.003 0.000 2.919 82 T HA 0.029 4.403 4.350 0.040 0.000 0.302 82 T C 0.798 175.490 174.700 -0.013 0.000 1.031 82 T CA -0.177 61.912 62.100 -0.019 0.000 1.127 82 T CB 0.399 69.266 68.868 -0.002 0.000 0.952 82 T HN 0.809 nan 8.240 nan 0.000 0.540 83 N N 3.555 122.225 118.700 -0.051 0.000 2.187 83 N HA 0.127 4.891 4.740 0.040 0.000 0.212 83 N C 0.187 175.682 175.510 -0.025 0.000 1.152 83 N CA -0.110 52.922 53.050 -0.029 0.000 0.872 83 N CB -0.247 38.203 38.487 -0.063 0.000 1.025 83 N HN 0.411 nan 8.380 nan 0.000 0.514 84 L N 0.000 121.208 121.223 -0.025 0.000 2.949 84 L HA 0.000 4.364 4.340 0.040 0.000 0.249 84 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 84 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502