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 1pcq_1_S DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.804 121.498 118.700 -0.011 0.000 2.530 2 N HA 0.639 5.379 4.740 -0.000 0.000 0.277 2 N C -0.733 174.768 175.510 -0.016 0.000 1.168 2 N CA -0.380 52.662 53.050 -0.013 0.000 0.979 2 N CB 1.346 39.827 38.487 -0.011 0.000 1.141 2 N HN 0.646 nan 8.380 nan 0.000 0.459 3 I N -0.974 119.584 120.570 -0.020 0.000 3.110 3 I HA 0.476 4.646 4.170 -0.000 0.000 0.314 3 I C 0.497 176.599 176.117 -0.025 0.000 1.020 3 I CA -0.802 60.483 61.300 -0.025 0.000 1.169 3 I CB 0.098 38.079 38.000 -0.031 0.000 1.437 3 I HN 0.678 nan 8.210 nan 0.000 0.595 4 R N 2.242 122.723 120.500 -0.031 0.000 2.713 4 R HA 0.505 4.845 4.340 -0.000 0.000 0.282 4 R C -2.888 173.385 176.300 -0.046 0.000 1.472 4 R CA -1.295 54.786 56.100 -0.032 0.000 1.060 4 R CB 0.701 30.986 30.300 -0.025 0.000 1.237 4 R HN 0.633 nan 8.270 nan 0.000 0.484 5 P HA 0.087 nan 4.420 nan 0.000 0.274 5 P C -0.728 176.515 177.300 -0.095 0.000 1.231 5 P CA -0.487 62.570 63.100 -0.070 0.000 0.790 5 P CB 0.862 32.528 31.700 -0.057 0.000 0.951 6 L N 4.737 125.861 121.223 -0.165 0.000 2.407 6 L HA 0.180 4.520 4.340 -0.000 0.000 0.261 6 L C -0.236 176.305 176.870 -0.548 0.000 1.108 6 L CA -0.167 54.481 54.840 -0.320 0.000 0.995 6 L CB -1.946 39.897 42.059 -0.360 0.000 1.349 6 L HN 0.782 nan 8.230 nan 0.000 0.423 7 H N 1.158 120.221 119.070 -0.012 0.000 3.164 7 H HA -0.253 4.303 4.556 -0.000 0.000 0.256 7 H C 0.672 175.994 175.328 -0.011 0.000 0.679 7 H CA 0.890 56.932 56.048 -0.010 0.000 0.790 7 H CB -1.117 28.641 29.762 -0.007 0.000 1.369 7 H HN 0.806 nan 8.280 nan 0.000 0.275 8 D N -0.445 120.041 120.400 0.144 0.000 2.653 8 D HA -0.241 4.399 4.640 -0.000 0.000 0.184 8 D C -0.353 175.965 176.300 0.030 0.000 0.993 8 D CA 1.709 55.763 54.000 0.091 0.000 1.027 8 D CB -0.319 40.563 40.800 0.137 0.000 1.089 8 D HN 0.874 nan 8.370 nan 0.000 0.447 9 R N 0.145 120.641 120.500 -0.006 0.000 2.404 9 R HA 0.625 4.965 4.340 -0.000 0.000 0.291 9 R C -0.395 175.880 176.300 -0.040 0.000 1.025 9 R CA -0.570 55.505 56.100 -0.042 0.000 0.991 9 R CB 1.798 32.050 30.300 -0.079 0.000 1.053 9 R HN 0.063 nan 8.270 nan 0.000 0.479 10 V N 4.616 124.497 119.914 -0.054 0.000 2.540 10 V HA 0.460 4.580 4.120 -0.000 0.000 0.302 10 V C 0.196 176.242 176.094 -0.080 0.000 1.035 10 V CA -0.793 61.474 62.300 -0.055 0.000 0.873 10 V CB 2.146 33.941 31.823 -0.047 0.000 0.992 10 V HN 0.577 nan 8.190 nan 0.000 0.428 11 I N 5.432 125.962 120.570 -0.066 0.000 2.312 11 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 11 I C -0.240 175.837 176.117 -0.067 0.000 1.008 11 I CA -0.614 60.642 61.300 -0.074 0.000 1.226 11 I CB 1.599 39.566 38.000 -0.056 0.000 1.371 11 I HN 0.540 nan 8.210 nan 0.000 0.468 12 V N 3.370 123.226 119.914 -0.095 0.000 3.001 12 V HA 0.690 4.810 4.120 -0.000 0.000 0.314 12 V C -0.785 175.281 176.094 -0.047 0.000 1.099 12 V CA -0.958 61.302 62.300 -0.067 0.000 0.989 12 V CB 1.972 33.738 31.823 -0.095 0.000 1.040 12 V HN 0.789 nan 8.190 nan 0.000 0.434 13 K N 2.088 122.491 120.400 0.006 0.000 2.323 13 K HA 0.633 4.954 4.320 -0.000 0.000 0.259 13 K C -0.279 176.369 176.600 0.080 0.000 0.947 13 K CA -0.787 55.515 56.287 0.026 0.000 0.819 13 K CB 2.524 35.034 32.500 0.017 0.000 1.109 13 K HN 0.776 nan 8.250 nan 0.000 0.429 14 R N 2.217 122.778 120.500 0.102 0.000 2.811 14 R HA 0.031 4.371 4.340 -0.000 0.000 0.265 14 R C -0.020 176.330 176.300 0.084 0.000 1.026 14 R CA 0.496 56.684 56.100 0.146 0.000 1.142 14 R CB 0.631 31.014 30.300 0.138 0.000 1.027 14 R HN 0.695 nan 8.270 nan 0.000 0.465 15 K N 1.104 121.544 120.400 0.067 0.000 2.552 15 K HA 0.162 4.482 4.320 -0.000 0.000 0.288 15 K C -0.368 176.244 176.600 0.021 0.000 0.976 15 K CA -0.618 55.689 56.287 0.034 0.000 1.407 15 K CB 0.140 32.651 32.500 0.019 0.000 1.832 15 K HN 0.449 nan 8.250 nan 0.000 0.806 16 E N 1.990 122.195 120.200 0.008 0.000 2.229 16 E HA 0.127 4.477 4.350 -0.000 0.000 0.283 16 E C -0.860 175.739 176.600 -0.001 0.000 1.030 16 E CA -0.276 56.127 56.400 0.004 0.000 0.836 16 E CB 1.351 31.051 29.700 0.001 0.000 1.068 16 E HN 0.150 nan 8.360 nan 0.000 0.401 17 V N 4.472 124.388 119.914 0.003 0.000 2.400 17 V HA -0.085 4.035 4.120 -0.000 0.000 0.263 17 V C 0.631 176.722 176.094 -0.005 0.000 1.026 17 V CA 0.407 62.707 62.300 -0.000 0.000 1.077 17 V CB -1.177 30.649 31.823 0.005 0.000 1.054 17 V HN 0.760 nan 8.190 nan 0.000 0.477 18 E N 2.319 122.513 120.200 -0.011 0.000 2.222 18 E HA -0.181 4.169 4.350 -0.000 0.000 0.189 18 E C 0.371 176.966 176.600 -0.009 0.000 1.415 18 E CA 0.381 56.773 56.400 -0.012 0.000 0.689 18 E CB -0.916 28.778 29.700 -0.009 0.000 1.107 18 E HN 0.848 nan 8.360 nan 0.000 0.350 19 T N 2.099 116.647 114.554 -0.010 0.000 2.709 19 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 19 T C 0.539 175.235 174.700 -0.006 0.000 1.008 19 T CA 0.360 62.456 62.100 -0.007 0.000 1.194 19 T CB 0.169 69.032 68.868 -0.008 0.000 0.986 19 T HN 0.132 nan 8.240 nan 0.000 0.508 20 K N 3.419 123.816 120.400 -0.004 0.000 2.021 20 K HA 0.132 4.452 4.320 -0.000 0.000 0.238 20 K C 1.010 177.607 176.600 -0.004 0.000 1.149 20 K CA 0.008 56.293 56.287 -0.004 0.000 1.105 20 K CB -0.178 32.320 32.500 -0.003 0.000 1.246 20 K HN 0.732 nan 8.250 nan 0.000 0.307 21 S N -0.401 115.296 115.700 -0.005 0.000 2.342 21 S HA 0.122 4.592 4.470 -0.000 0.000 0.229 21 S C 0.456 175.052 174.600 -0.006 0.000 0.900 21 S CA -0.267 57.930 58.200 -0.005 0.000 1.610 21 S CB -0.155 63.042 63.200 -0.005 0.000 1.250 21 S HN 0.368 nan 8.310 nan 0.000 0.610 22 A N 1.520 124.336 122.820 -0.007 0.000 2.584 22 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 22 A C 1.664 179.244 177.584 -0.007 0.000 1.043 22 A CA 0.983 53.015 52.037 -0.008 0.000 0.756 22 A CB -1.115 17.879 19.000 -0.010 0.000 0.963 22 A HN 2.085 nan 8.150 nan 0.000 0.511 23 G N 0.804 109.600 108.800 -0.007 0.000 2.159 23 G HA2 0.192 4.152 3.960 -0.000 0.000 0.256 23 G HA3 0.192 4.152 3.960 -0.000 0.000 0.256 23 G C 1.437 176.334 174.900 -0.005 0.000 0.977 23 G CA 0.895 45.991 45.100 -0.006 0.000 0.652 23 G HN 3.024 nan 8.290 nan 0.000 0.531 24 G N -0.558 108.239 108.800 -0.005 0.000 2.433 24 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.211 24 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.211 24 G C 0.864 175.762 174.900 -0.004 0.000 1.214 24 G CA 0.235 45.332 45.100 -0.004 0.000 1.271 24 G HN 0.896 nan 8.290 nan 0.000 0.503 25 I N 1.955 122.523 120.570 -0.003 0.000 3.427 25 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 25 I C 1.015 177.131 176.117 -0.003 0.000 1.249 25 I CA 0.196 61.494 61.300 -0.003 0.000 1.421 25 I CB 0.307 38.306 38.000 -0.002 0.000 1.086 25 I HN 0.118 nan 8.210 nan 0.000 0.448 26 V N 3.019 122.931 119.914 -0.003 0.000 2.585 26 V HA -0.073 4.047 4.120 -0.000 0.000 0.296 26 V C 0.330 176.422 176.094 -0.003 0.000 1.035 26 V CA 0.018 62.316 62.300 -0.003 0.000 1.084 26 V CB 1.118 32.939 31.823 -0.003 0.000 0.953 26 V HN 0.204 nan 8.190 nan 0.000 0.483 27 L N 5.376 126.598 121.223 -0.003 0.000 2.375 27 L HA 0.204 4.544 4.340 -0.000 0.000 0.276 27 L C 1.007 177.876 176.870 -0.003 0.000 1.162 27 L CA 0.103 54.942 54.840 -0.003 0.000 0.991 27 L CB 0.734 42.792 42.059 -0.002 0.000 1.315 27 L HN 0.854 nan 8.230 nan 0.000 0.431 28 T N 3.498 118.050 114.554 -0.003 0.000 2.759 28 T HA 0.188 4.538 4.350 -0.000 0.000 0.273 28 T C 0.855 175.554 174.700 -0.003 0.000 0.938 28 T CA -0.121 61.977 62.100 -0.004 0.000 1.197 28 T CB -0.255 68.610 68.868 -0.005 0.000 0.887 28 T HN 0.696 nan 8.240 nan 0.000 0.540 29 G N 3.874 112.672 108.800 -0.002 0.000 2.544 29 G HA2 0.244 4.204 3.960 -0.000 0.000 0.242 29 G HA3 0.244 4.204 3.960 -0.000 0.000 0.242 29 G C 0.240 175.139 174.900 -0.001 0.000 1.247 29 G CA -0.665 44.434 45.100 -0.001 0.000 0.840 29 G HN 0.774 nan 8.290 nan 0.000 0.578 30 S N 0.267 115.967 115.700 -0.001 0.000 2.887 30 S HA 0.196 4.666 4.470 -0.000 0.000 0.337 30 S C 1.217 175.817 174.600 -0.000 0.000 1.209 30 S CA 0.229 58.429 58.200 -0.000 0.000 1.186 30 S CB -0.225 62.975 63.200 0.001 0.000 0.925 30 S HN 0.994 nan 8.310 nan 0.000 0.522 31 A N 4.629 127.448 122.820 -0.001 0.000 2.684 31 A HA 0.643 4.963 4.320 -0.000 0.000 0.288 31 A C 0.828 178.413 177.584 0.000 0.000 1.337 31 A CA 0.200 52.236 52.037 -0.001 0.000 0.946 31 A CB -0.847 18.151 19.000 -0.002 0.000 1.093 31 A HN 1.975 nan 8.150 nan 0.000 0.543 32 A N -1.432 121.389 122.820 0.001 0.000 2.026 32 A HA 0.345 4.665 4.320 -0.000 0.000 0.259 32 A C 0.360 177.946 177.584 0.003 0.000 1.374 32 A CA 0.987 53.026 52.037 0.003 0.000 0.717 32 A CB -1.661 17.341 19.000 0.004 0.000 1.187 32 A HN 2.462 nan 8.150 nan 0.000 0.296 33 A N 0.624 123.445 122.820 0.002 0.000 2.536 33 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 33 A C -0.462 177.122 177.584 0.001 0.000 1.119 33 A CA 0.174 52.211 52.037 0.000 0.000 0.654 33 A CB 0.823 19.820 19.000 -0.005 0.000 1.291 33 A HN 1.451 nan 8.150 nan 0.000 0.439 34 K N -0.698 119.701 120.400 -0.002 0.000 2.197 34 K HA 0.780 5.100 4.320 -0.000 0.000 0.247 34 K C -0.469 176.120 176.600 -0.019 0.000 1.077 34 K CA -0.096 56.192 56.287 0.001 0.000 0.882 34 K CB 1.965 34.476 32.500 0.018 0.000 1.396 34 K HN 0.857 nan 8.250 nan 0.000 0.482 35 S N -0.929 114.760 115.700 -0.019 0.000 2.509 35 S HA 0.350 4.820 4.470 -0.000 0.000 0.297 35 S C 0.153 174.668 174.600 -0.142 0.000 1.118 35 S CA -0.289 57.876 58.200 -0.059 0.000 1.074 35 S CB 0.822 64.004 63.200 -0.029 0.000 1.038 35 S HN 0.628 nan 8.310 nan 0.000 0.498 36 T N 1.635 116.031 114.554 -0.264 0.000 3.054 36 T HA 0.388 4.738 4.350 -0.000 0.000 0.255 36 T C 0.498 174.701 174.700 -0.828 0.000 1.035 36 T CA -0.215 61.526 62.100 -0.597 0.000 0.941 36 T CB 0.032 68.652 68.868 -0.413 0.000 1.026 36 T HN 0.402 nan 8.240 nan 0.000 0.533 37 R N 0.723 120.998 120.500 -0.375 0.000 2.536 37 R HA 0.793 5.133 4.340 -0.000 0.000 0.279 37 R C 0.342 176.663 176.300 0.034 0.000 1.001 37 R CA 0.135 56.125 56.100 -0.184 0.000 1.027 37 R CB 1.532 31.781 30.300 -0.085 0.000 1.096 37 R HN 0.409 nan 8.270 nan 0.000 0.502 38 G N -0.045 108.852 108.800 0.162 0.000 2.623 38 G HA2 0.339 4.299 3.960 -0.000 0.000 0.290 38 G HA3 0.339 4.299 3.960 -0.000 0.000 0.290 38 G C -1.646 173.338 174.900 0.139 0.000 1.437 38 G CA -0.499 44.739 45.100 0.231 0.000 0.798 38 G HN 0.431 nan 8.290 nan 0.000 0.488 39 E N -0.053 120.203 120.200 0.093 0.000 2.199 39 E HA 0.529 4.879 4.350 -0.000 0.000 0.269 39 E C -0.454 176.168 176.600 0.036 0.000 0.899 39 E CA -0.601 55.832 56.400 0.055 0.000 0.772 39 E CB 2.230 31.952 29.700 0.037 0.000 1.155 39 E HN 0.252 nan 8.360 nan 0.000 0.408 40 V N 5.878 125.809 119.914 0.027 0.000 2.614 40 V HA 0.046 4.166 4.120 -0.000 0.000 0.291 40 V C 0.997 177.093 176.094 0.003 0.000 1.049 40 V CA 0.355 62.661 62.300 0.010 0.000 1.038 40 V CB 0.889 32.719 31.823 0.012 0.000 0.980 40 V HN 0.735 nan 8.190 nan 0.000 0.481 41 L N 3.330 124.549 121.223 -0.007 0.000 2.624 41 L HA 0.652 4.992 4.340 -0.000 0.000 0.222 41 L C 0.745 177.608 176.870 -0.011 0.000 1.046 41 L CA 0.656 55.491 54.840 -0.008 0.000 0.872 41 L CB 0.187 42.239 42.059 -0.012 0.000 1.190 41 L HN 0.717 nan 8.230 nan 0.000 0.487 42 A N -0.096 122.714 122.820 -0.016 0.000 2.574 42 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 42 A C -1.471 176.102 177.584 -0.018 0.000 1.062 42 A CA -0.404 51.623 52.037 -0.017 0.000 0.686 42 A CB 1.805 20.792 19.000 -0.021 0.000 1.285 42 A HN -0.194 nan 8.150 nan 0.000 0.403 43 V N 1.233 121.140 119.914 -0.012 0.000 2.638 43 V HA 0.714 4.834 4.120 -0.000 0.000 0.306 43 V C 0.939 177.031 176.094 -0.002 0.000 1.052 43 V CA -0.080 62.215 62.300 -0.007 0.000 0.885 43 V CB 1.734 33.557 31.823 0.000 0.000 0.999 43 V HN 1.412 nan 8.190 nan 0.000 0.424 44 G N 2.232 111.032 108.800 0.001 0.000 2.621 44 G HA2 0.188 4.148 3.960 -0.000 0.000 0.271 44 G HA3 0.188 4.148 3.960 -0.000 0.000 0.271 44 G C 0.757 175.683 174.900 0.043 0.000 1.236 44 G CA -0.352 44.758 45.100 0.018 0.000 0.958 44 G HN 0.690 nan 8.290 nan 0.000 0.512 45 N N 0.362 119.107 118.700 0.075 0.000 2.013 45 N HA 0.015 4.755 4.740 -0.000 0.000 0.195 45 N C 1.126 176.669 175.510 0.055 0.000 1.051 45 N CA 1.689 54.777 53.050 0.064 0.000 0.851 45 N CB -0.319 38.212 38.487 0.074 0.000 1.044 45 N HN 0.893 nan 8.380 nan 0.000 0.422 46 G N -0.624 108.224 108.800 0.081 0.000 2.324 46 G HA2 0.140 4.100 3.960 -0.000 0.000 0.293 46 G HA3 0.140 4.100 3.960 -0.000 0.000 0.293 46 G C -1.486 173.434 174.900 0.033 0.000 1.297 46 G CA -0.879 44.250 45.100 0.048 0.000 0.853 46 G HN 0.169 nan 8.290 nan 0.000 0.535 47 R N -0.298 120.208 120.500 0.010 0.000 2.537 47 R HA 0.374 4.714 4.340 -0.000 0.000 0.280 47 R C 1.091 177.344 176.300 -0.079 0.000 1.058 47 R CA -0.198 55.894 56.100 -0.014 0.000 1.057 47 R CB 0.246 30.547 30.300 0.001 0.000 0.973 47 R HN 0.423 nan 8.270 nan 0.000 0.438 48 I N 3.807 124.293 120.570 -0.140 0.000 2.852 48 I HA -0.065 4.105 4.170 -0.000 0.000 0.264 48 I C 0.795 176.864 176.117 -0.081 0.000 1.179 48 I CA 0.021 61.228 61.300 -0.156 0.000 1.480 48 I CB -0.054 37.798 38.000 -0.247 0.000 1.111 48 I HN 0.466 nan 8.210 nan 0.000 0.441 49 L N 1.946 123.138 121.223 -0.053 0.000 2.613 49 L HA -0.202 4.138 4.340 -0.000 0.000 0.304 49 L C 1.209 178.064 176.870 -0.025 0.000 1.266 49 L CA 0.805 55.628 54.840 -0.029 0.000 0.868 49 L CB -0.059 41.992 42.059 -0.013 0.000 1.111 49 L HN 0.356 nan 8.230 nan 0.000 0.515 50 E N 1.399 121.588 120.200 -0.018 0.000 4.047 50 E HA -0.304 4.046 4.350 -0.000 0.000 0.340 50 E C 0.691 177.280 176.600 -0.018 0.000 0.720 50 E CA 0.994 57.385 56.400 -0.015 0.000 1.320 50 E CB -0.956 28.737 29.700 -0.012 0.000 1.685 50 E HN 0.919 nan 8.360 nan 0.000 0.416 51 N N -1.658 117.028 118.700 -0.024 0.000 3.540 51 N HA -0.249 4.491 4.740 -0.000 0.000 0.224 51 N C 0.480 175.974 175.510 -0.027 0.000 0.162 51 N CA 2.761 55.796 53.050 -0.025 0.000 3.550 51 N CB -1.665 36.812 38.487 -0.018 0.000 1.144 51 N HN 0.810 nan 8.380 nan 0.000 0.272 52 G N 1.414 110.201 108.800 -0.020 0.000 2.578 52 G HA2 0.104 4.064 3.960 -0.000 0.000 0.287 52 G HA3 0.104 4.064 3.960 -0.000 0.000 0.287 52 G C 0.410 175.296 174.900 -0.023 0.000 0.568 52 G CA 1.350 46.439 45.100 -0.019 0.000 1.150 52 G HN 0.862 nan 8.290 nan 0.000 0.251 53 E N 0.270 120.455 120.200 -0.024 0.000 3.556 53 E HA -0.281 4.069 4.350 -0.000 0.000 0.346 53 E C 0.280 176.856 176.600 -0.039 0.000 1.552 53 E CA 1.834 58.218 56.400 -0.027 0.000 1.969 53 E CB -0.703 28.986 29.700 -0.018 0.000 1.833 53 E HN 0.789 nan 8.360 nan 0.000 0.447 54 V N 1.154 121.048 119.914 -0.034 0.000 2.577 54 V HA 0.209 4.329 4.120 -0.000 0.000 0.294 54 V C -0.634 175.448 176.094 -0.021 0.000 1.052 54 V CA -0.857 61.418 62.300 -0.041 0.000 0.891 54 V CB 1.502 33.294 31.823 -0.051 0.000 1.017 54 V HN 0.517 nan 8.190 nan 0.000 0.436 55 K N 5.295 125.685 120.400 -0.017 0.000 2.322 55 K HA 0.459 4.779 4.320 -0.000 0.000 0.283 55 K C -2.607 173.994 176.600 0.001 0.000 1.042 55 K CA -1.236 55.048 56.287 -0.006 0.000 0.958 55 K CB 1.405 33.902 32.500 -0.005 0.000 0.984 55 K HN 0.337 nan 8.250 nan 0.000 0.473 56 P HA 0.077 nan 4.420 nan 0.000 0.272 56 P C -0.079 177.229 177.300 0.012 0.000 1.230 56 P CA -0.312 62.794 63.100 0.010 0.000 0.788 56 P CB 0.651 32.355 31.700 0.008 0.000 0.949 57 L N 1.269 122.501 121.223 0.015 0.000 2.456 57 L HA 0.181 4.521 4.340 -0.000 0.000 0.257 57 L C 0.946 177.824 176.870 0.013 0.000 1.162 57 L CA -0.040 54.810 54.840 0.016 0.000 0.808 57 L CB -0.020 42.050 42.059 0.017 0.000 1.136 57 L HN 0.271 nan 8.230 nan 0.000 0.466 58 D N -0.253 120.156 120.400 0.014 0.000 2.325 58 D HA 0.076 4.716 4.640 -0.000 0.000 0.225 58 D C -0.336 175.973 176.300 0.015 0.000 1.096 58 D CA 0.221 54.229 54.000 0.014 0.000 0.844 58 D CB 0.322 41.131 40.800 0.014 0.000 0.925 58 D HN 0.220 nan 8.370 nan 0.000 0.513 59 V N -0.961 118.962 119.914 0.015 0.000 2.409 59 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 59 V C -0.152 175.949 176.094 0.012 0.000 1.020 59 V CA -1.247 61.062 62.300 0.015 0.000 0.848 59 V CB 1.479 33.313 31.823 0.018 0.000 0.990 59 V HN -0.060 nan 8.190 nan 0.000 0.430 60 K N 3.171 123.578 120.400 0.012 0.000 2.118 60 K HA 0.642 4.962 4.320 -0.000 0.000 0.264 60 K C -0.425 176.181 176.600 0.009 0.000 1.000 60 K CA -0.789 55.503 56.287 0.009 0.000 0.929 60 K CB 1.857 34.362 32.500 0.009 0.000 1.021 60 K HN 0.454 nan 8.250 nan 0.000 0.463 61 V N 2.045 121.962 119.914 0.006 0.000 2.441 61 V HA 0.128 4.248 4.120 -0.000 0.000 0.279 61 V C 1.226 177.324 176.094 0.007 0.000 0.990 61 V CA 1.527 63.830 62.300 0.005 0.000 1.116 61 V CB -0.540 31.284 31.823 0.002 0.000 0.977 61 V HN 1.159 nan 8.190 nan 0.000 0.470 62 G N 3.457 112.263 108.800 0.009 0.000 2.155 62 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.130 62 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.130 62 G C -0.300 174.610 174.900 0.015 0.000 1.027 62 G CA -0.456 44.650 45.100 0.011 0.000 0.705 62 G HN 0.613 nan 8.290 nan 0.000 0.496 63 D N 0.338 120.750 120.400 0.019 0.000 2.304 63 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 63 D C 0.834 177.153 176.300 0.032 0.000 1.089 63 D CA 0.024 54.038 54.000 0.023 0.000 0.910 63 D CB 1.371 42.186 40.800 0.025 0.000 1.199 63 D HN 0.255 nan 8.370 nan 0.000 0.426 64 I N 1.793 122.381 120.570 0.030 0.000 2.322 64 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 64 I C 0.292 176.434 176.117 0.042 0.000 1.060 64 I CA -0.584 60.737 61.300 0.035 0.000 1.309 64 I CB 0.632 38.645 38.000 0.022 0.000 1.415 64 I HN 0.032 nan 8.210 nan 0.000 0.492 65 V N 4.982 124.939 119.914 0.071 0.000 2.715 65 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 65 V C -0.336 175.811 176.094 0.088 0.000 1.054 65 V CA -0.821 61.532 62.300 0.089 0.000 0.928 65 V CB 2.038 33.934 31.823 0.121 0.000 1.007 65 V HN 0.480 nan 8.190 nan 0.000 0.437 66 I N 5.132 125.727 120.570 0.042 0.000 2.336 66 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 66 I C -0.276 175.862 176.117 0.034 0.000 0.991 66 I CA -0.206 61.064 61.300 -0.051 0.000 1.227 66 I CB 1.106 39.068 38.000 -0.064 0.000 1.366 66 I HN 0.821 nan 8.210 nan 0.000 0.466 67 F N 4.180 124.131 119.950 0.003 0.000 2.631 67 F HA 0.532 5.059 4.527 -0.000 0.000 0.328 67 F C -0.568 175.236 175.800 0.005 0.000 1.067 67 F CA -1.218 56.784 58.000 0.004 0.000 0.969 67 F CB 1.021 40.022 39.000 0.001 0.000 1.332 67 F HN 0.328 nan 8.300 nan 0.000 0.490 68 N N 1.403 120.289 118.700 0.310 0.000 2.422 68 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 68 N C -1.000 174.715 175.510 0.341 0.000 1.007 68 N CA -0.136 53.038 53.050 0.207 0.000 0.941 68 N CB 0.845 39.407 38.487 0.125 0.000 1.115 68 N HN 0.831 nan 8.380 nan 0.000 0.492 69 D N 3.328 123.898 120.400 0.284 0.000 2.767 69 D HA 0.104 4.744 4.640 -0.000 0.000 0.231 69 D C 0.678 177.067 176.300 0.149 0.000 1.105 69 D CA -0.049 54.114 54.000 0.272 0.000 1.024 69 D CB -0.208 40.729 40.800 0.229 0.000 1.123 69 D HN 0.678 nan 8.370 nan 0.000 0.470 70 G N 0.090 108.968 108.800 0.131 0.000 2.485 70 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.260 70 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.260 70 G C 0.624 175.599 174.900 0.125 0.000 1.459 70 G CA -0.258 44.914 45.100 0.120 0.000 1.060 70 G HN 0.376 nan 8.290 nan 0.000 0.546 71 Y N 0.481 120.795 120.300 0.024 0.000 2.243 71 Y HA 0.110 4.660 4.550 0.000 0.000 0.293 71 Y C 2.690 178.592 175.900 0.004 0.000 1.124 71 Y CA 1.773 59.881 58.100 0.013 0.000 1.159 71 Y CB -0.429 38.038 38.460 0.011 0.000 1.008 71 Y HN 0.371 nan 8.280 nan 0.000 0.527 72 G N 0.130 108.928 108.800 -0.002 0.000 2.564 72 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 72 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 72 G C 0.165 174.979 174.900 -0.144 0.000 1.124 72 G CA 0.600 45.649 45.100 -0.085 0.000 0.764 72 G HN 0.151 nan 8.290 nan 0.000 0.550 73 V N 2.024 121.856 119.914 -0.137 0.000 2.427 73 V HA 0.275 4.395 4.120 -0.000 0.000 0.268 73 V C -0.160 175.832 176.094 -0.170 0.000 1.046 73 V CA -0.380 61.833 62.300 -0.146 0.000 0.970 73 V CB 1.033 32.795 31.823 -0.101 0.000 1.001 73 V HN 0.119 nan 8.190 nan 0.000 0.476 74 K N 2.758 123.061 120.400 -0.162 0.000 2.221 74 K HA 0.645 4.965 4.320 -0.000 0.000 0.243 74 K C -0.349 176.184 176.600 -0.111 0.000 0.968 74 K CA -0.559 55.642 56.287 -0.142 0.000 0.846 74 K CB 2.175 34.593 32.500 -0.138 0.000 1.141 74 K HN 0.533 nan 8.250 nan 0.000 0.434 75 S N 0.861 116.509 115.700 -0.085 0.000 2.501 75 S HA 0.492 4.962 4.470 -0.000 0.000 0.301 75 S C -0.987 173.581 174.600 -0.054 0.000 1.096 75 S CA -0.482 57.680 58.200 -0.064 0.000 1.063 75 S CB 0.810 63.984 63.200 -0.043 0.000 1.042 75 S HN 0.417 nan 8.310 nan 0.000 0.494 76 E N 1.686 121.857 120.200 -0.048 0.000 2.446 76 E HA 0.449 4.799 4.350 -0.000 0.000 0.276 76 E C -1.534 175.047 176.600 -0.030 0.000 0.969 76 E CA -0.771 55.605 56.400 -0.040 0.000 0.800 76 E CB 1.911 31.583 29.700 -0.046 0.000 1.341 76 E HN 0.479 nan 8.360 nan 0.000 0.460 77 K N 1.230 121.614 120.400 -0.026 0.000 2.483 77 K HA 0.523 4.843 4.320 -0.000 0.000 0.256 77 K C -1.262 175.326 176.600 -0.019 0.000 0.961 77 K CA -0.247 56.028 56.287 -0.019 0.000 0.873 77 K CB 0.499 32.989 32.500 -0.016 0.000 1.107 77 K HN 0.287 nan 8.250 nan 0.000 0.432 78 I N 3.966 124.526 120.570 -0.018 0.000 2.410 78 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 78 I C -0.407 175.703 176.117 -0.013 0.000 1.009 78 I CA -0.112 61.178 61.300 -0.017 0.000 1.111 78 I CB 1.860 39.848 38.000 -0.020 0.000 1.262 78 I HN 0.765 nan 8.210 nan 0.000 0.443 79 D N 4.709 125.102 120.400 -0.011 0.000 2.983 79 D HA -0.281 4.359 4.640 -0.000 0.000 0.225 79 D C 0.274 176.570 176.300 -0.007 0.000 1.174 79 D CA 0.900 54.895 54.000 -0.008 0.000 0.831 79 D CB -0.726 40.070 40.800 -0.008 0.000 1.104 79 D HN 0.877 nan 8.370 nan 0.000 0.421 80 N N -0.271 118.424 118.700 -0.008 0.000 2.815 80 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 80 N C -0.809 174.698 175.510 -0.006 0.000 1.114 80 N CA 1.111 54.157 53.050 -0.006 0.000 0.717 80 N CB -0.405 38.079 38.487 -0.005 0.000 1.074 80 N HN 0.412 nan 8.380 nan 0.000 0.555 81 E N 0.550 120.746 120.200 -0.007 0.000 2.199 81 E HA 0.320 4.670 4.350 -0.000 0.000 0.269 81 E C -0.508 176.087 176.600 -0.008 0.000 0.899 81 E CA -0.502 55.895 56.400 -0.006 0.000 0.772 81 E CB 0.931 30.628 29.700 -0.006 0.000 1.155 81 E HN 0.009 nan 8.360 nan 0.000 0.408 82 E N 2.092 122.289 120.200 -0.004 0.000 2.166 82 E HA 0.170 4.520 4.350 -0.000 0.000 0.279 82 E C -0.600 175.995 176.600 -0.008 0.000 1.095 82 E CA -0.130 56.267 56.400 -0.005 0.000 0.888 82 E CB 0.302 30.004 29.700 0.003 0.000 1.041 82 E HN 0.357 nan 8.360 nan 0.000 0.414 83 V N 1.096 120.997 119.914 -0.021 0.000 3.074 83 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 83 V C -0.529 175.530 176.094 -0.058 0.000 1.117 83 V CA -1.109 61.169 62.300 -0.036 0.000 1.014 83 V CB 1.935 33.736 31.823 -0.038 0.000 1.057 83 V HN 0.317 nan 8.190 nan 0.000 0.438 84 L N 2.167 123.335 121.223 -0.092 0.000 2.401 84 L HA 0.695 5.035 4.340 -0.000 0.000 0.266 84 L C -0.724 176.050 176.870 -0.159 0.000 0.991 84 L CA -0.197 54.557 54.840 -0.143 0.000 0.818 84 L CB 1.996 43.919 42.059 -0.226 0.000 1.321 84 L HN 0.610 nan 8.230 nan 0.000 0.413 85 I N 4.472 124.949 120.570 -0.156 0.000 2.447 85 I HA 0.609 4.779 4.170 -0.000 0.000 0.287 85 I C -0.354 175.670 176.117 -0.154 0.000 1.023 85 I CA -0.287 60.928 61.300 -0.141 0.000 1.083 85 I CB 1.457 39.393 38.000 -0.107 0.000 1.245 85 I HN 0.596 nan 8.210 nan 0.000 0.434 86 M N 3.921 123.429 119.600 -0.154 0.000 2.755 86 M HA 0.635 5.115 4.480 -0.000 0.000 0.273 86 M C -0.947 175.302 176.300 -0.086 0.000 1.278 86 M CA -0.555 54.667 55.300 -0.130 0.000 0.819 86 M CB 1.961 34.458 32.600 -0.172 0.000 1.694 86 M HN 0.453 nan 8.290 nan 0.000 0.460 87 S N -0.578 115.091 115.700 -0.052 0.000 2.672 87 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 87 S C 0.718 175.312 174.600 -0.011 0.000 1.207 87 S CA -0.041 58.146 58.200 -0.021 0.000 1.002 87 S CB 1.701 64.901 63.200 0.001 0.000 0.998 87 S HN 0.865 nan 8.310 nan 0.000 0.542 88 E N 0.951 121.154 120.200 0.004 0.000 2.130 88 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 88 E C 1.757 178.371 176.600 0.024 0.000 0.998 88 E CA 1.631 58.039 56.400 0.014 0.000 0.806 88 E CB -0.393 29.319 29.700 0.019 0.000 0.738 88 E HN 0.801 nan 8.360 nan 0.000 0.459 89 S N 1.123 116.837 115.700 0.024 0.000 2.402 89 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 89 S C 1.365 175.990 174.600 0.042 0.000 1.030 89 S CA 1.417 59.636 58.200 0.031 0.000 1.003 89 S CB -0.199 63.019 63.200 0.030 0.000 0.813 89 S HN 0.327 nan 8.310 nan 0.000 0.477 90 D N 0.901 121.324 120.400 0.040 0.000 2.347 90 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 90 D C 0.377 176.742 176.300 0.108 0.000 0.985 90 D CA 0.324 54.363 54.000 0.064 0.000 0.879 90 D CB 0.014 40.835 40.800 0.035 0.000 0.919 90 D HN 0.413 nan 8.370 nan 0.000 0.526 91 I N 1.306 121.928 120.570 0.086 0.000 2.395 91 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 91 I C 1.450 177.620 176.117 0.087 0.000 1.023 91 I CA -0.305 61.065 61.300 0.117 0.000 1.350 91 I CB 1.739 39.790 38.000 0.085 0.000 1.409 91 I HN -0.243 nan 8.210 nan 0.000 0.507 92 L N 5.117 126.394 121.223 0.089 0.000 2.467 92 L HA 0.496 4.836 4.340 -0.000 0.000 0.213 92 L C 0.759 177.652 176.870 0.038 0.000 1.053 92 L CA 0.213 55.086 54.840 0.054 0.000 0.847 92 L CB 0.135 42.219 42.059 0.042 0.000 1.075 92 L HN 0.759 nan 8.230 nan 0.000 0.479 93 A N -0.182 122.662 122.820 0.040 0.000 2.557 93 A HA 0.747 5.067 4.320 -0.000 0.000 0.292 93 A C -1.602 176.001 177.584 0.031 0.000 1.139 93 A CA -0.436 51.618 52.037 0.027 0.000 0.665 93 A CB 1.374 20.382 19.000 0.013 0.000 1.285 93 A HN -0.024 nan 8.150 nan 0.000 0.433 94 I N 0.017 120.600 120.570 0.022 0.000 2.689 94 I HA 0.471 4.641 4.170 -0.000 0.000 0.299 94 I C -0.917 175.208 176.117 0.013 0.000 1.059 94 I CA -1.108 60.205 61.300 0.022 0.000 1.055 94 I CB 2.281 40.294 38.000 0.021 0.000 1.243 94 I HN 0.283 nan 8.210 nan 0.000 0.425 95 V N 4.659 124.580 119.914 0.012 0.000 2.320 95 V HA 0.266 4.386 4.120 -0.000 0.000 0.265 95 V C -0.113 175.985 176.094 0.007 0.000 1.048 95 V CA -0.425 61.879 62.300 0.006 0.000 0.865 95 V CB 0.347 32.171 31.823 0.002 0.000 1.043 95 V HN 0.667 nan 8.190 nan 0.000 0.474 96 E N 3.549 123.753 120.200 0.006 0.000 2.179 96 E HA 0.734 5.084 4.350 -0.000 0.000 0.275 96 E C 0.415 177.017 176.600 0.004 0.000 0.945 96 E CA -0.067 56.337 56.400 0.006 0.000 0.792 96 E CB 2.075 31.779 29.700 0.006 0.000 1.125 96 E HN 0.922 nan 8.360 nan 0.000 0.397 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.002 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486