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_Q 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 2.815 121.508 118.700 -0.011 0.000 2.530 2 N HA 0.628 5.369 4.740 0.000 0.000 0.277 2 N C -0.724 174.776 175.510 -0.016 0.000 1.168 2 N CA -0.376 52.666 53.050 -0.013 0.000 0.979 2 N CB 1.334 39.815 38.487 -0.011 0.000 1.141 2 N HN 0.647 nan 8.380 nan 0.000 0.459 3 I N -0.931 119.627 120.570 -0.020 0.000 3.110 3 I HA 0.469 4.639 4.170 0.000 0.000 0.314 3 I C 0.511 176.613 176.117 -0.025 0.000 1.020 3 I CA -0.784 60.501 61.300 -0.025 0.000 1.169 3 I CB 0.080 38.061 38.000 -0.031 0.000 1.437 3 I HN 0.676 nan 8.210 nan 0.000 0.595 4 R N 2.277 122.758 120.500 -0.031 0.000 2.713 4 R HA 0.504 4.844 4.340 0.000 0.000 0.282 4 R C -2.881 173.391 176.300 -0.046 0.000 1.472 4 R CA -1.302 54.779 56.100 -0.032 0.000 1.060 4 R CB 0.693 30.978 30.300 -0.025 0.000 1.237 4 R HN 0.635 nan 8.270 nan 0.000 0.484 5 P HA 0.085 nan 4.420 nan 0.000 0.274 5 P C -0.714 176.529 177.300 -0.094 0.000 1.231 5 P CA -0.485 62.573 63.100 -0.070 0.000 0.790 5 P CB 0.863 32.529 31.700 -0.057 0.000 0.951 6 L N 4.774 125.899 121.223 -0.165 0.000 2.407 6 L HA 0.176 4.516 4.340 0.000 0.000 0.261 6 L C -0.207 176.334 176.870 -0.548 0.000 1.108 6 L CA -0.152 54.497 54.840 -0.319 0.000 0.995 6 L CB -1.973 39.871 42.059 -0.359 0.000 1.349 6 L HN 0.782 nan 8.230 nan 0.000 0.423 7 H N 1.152 120.215 119.070 -0.012 0.000 3.164 7 H HA -0.253 4.303 4.556 0.000 0.000 0.256 7 H C 0.673 175.994 175.328 -0.011 0.000 0.679 7 H CA 0.886 56.928 56.048 -0.010 0.000 0.790 7 H CB -1.120 28.637 29.762 -0.007 0.000 1.369 7 H HN 0.806 nan 8.280 nan 0.000 0.275 8 D N -0.435 120.051 120.400 0.143 0.000 2.653 8 D HA -0.240 4.400 4.640 0.000 0.000 0.184 8 D C -0.351 175.967 176.300 0.029 0.000 0.993 8 D CA 1.701 55.756 54.000 0.090 0.000 1.027 8 D CB -0.317 40.565 40.800 0.137 0.000 1.089 8 D HN 0.873 nan 8.370 nan 0.000 0.447 9 R N 0.115 120.611 120.500 -0.007 0.000 2.404 9 R HA 0.638 4.978 4.340 0.000 0.000 0.291 9 R C -0.391 175.884 176.300 -0.041 0.000 1.025 9 R CA -0.582 55.492 56.100 -0.043 0.000 0.991 9 R CB 1.815 32.067 30.300 -0.080 0.000 1.053 9 R HN 0.062 nan 8.270 nan 0.000 0.479 10 V N 4.479 124.360 119.914 -0.055 0.000 2.656 10 V HA 0.460 4.580 4.120 0.000 0.000 0.307 10 V C 0.159 176.205 176.094 -0.081 0.000 1.051 10 V CA -0.794 61.473 62.300 -0.055 0.000 0.893 10 V CB 2.170 33.965 31.823 -0.048 0.000 0.999 10 V HN 0.577 nan 8.190 nan 0.000 0.426 11 I N 5.412 125.941 120.570 -0.067 0.000 2.312 11 I HA 0.586 4.756 4.170 0.000 0.000 0.290 11 I C -0.236 175.840 176.117 -0.069 0.000 1.008 11 I CA -0.611 60.644 61.300 -0.075 0.000 1.226 11 I CB 1.586 39.551 38.000 -0.057 0.000 1.371 11 I HN 0.540 nan 8.210 nan 0.000 0.468 12 V N 3.365 123.220 119.914 -0.098 0.000 3.001 12 V HA 0.689 4.809 4.120 0.000 0.000 0.314 12 V C -0.774 175.289 176.094 -0.051 0.000 1.099 12 V CA -0.961 61.297 62.300 -0.071 0.000 0.989 12 V CB 1.971 33.734 31.823 -0.100 0.000 1.040 12 V HN 0.787 nan 8.190 nan 0.000 0.434 13 K N 2.066 122.468 120.400 0.003 0.000 2.323 13 K HA 0.633 4.953 4.320 0.000 0.000 0.259 13 K C -0.275 176.372 176.600 0.078 0.000 0.947 13 K CA -0.785 55.516 56.287 0.024 0.000 0.819 13 K CB 2.514 35.023 32.500 0.015 0.000 1.109 13 K HN 0.776 nan 8.250 nan 0.000 0.429 14 R N 2.216 122.776 120.500 0.100 0.000 2.811 14 R HA 0.031 4.371 4.340 0.000 0.000 0.265 14 R C -0.018 176.333 176.300 0.085 0.000 1.026 14 R CA 0.497 56.685 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 1.093 121.534 120.400 0.069 0.000 2.552 15 K HA 0.163 4.483 4.320 0.000 0.000 0.288 15 K C -0.371 176.242 176.600 0.022 0.000 0.976 15 K CA -0.622 55.686 56.287 0.035 0.000 1.407 15 K CB 0.143 32.655 32.500 0.021 0.000 1.832 15 K HN 0.446 nan 8.250 nan 0.000 0.806 16 E N 1.978 122.183 120.200 0.009 0.000 2.229 16 E HA 0.129 4.479 4.350 0.000 0.000 0.283 16 E C -0.868 175.731 176.600 -0.000 0.000 1.030 16 E CA -0.285 56.118 56.400 0.005 0.000 0.836 16 E CB 1.369 31.070 29.700 0.002 0.000 1.068 16 E HN 0.150 nan 8.360 nan 0.000 0.401 17 V N 4.468 124.384 119.914 0.003 0.000 2.400 17 V HA -0.084 4.036 4.120 0.000 0.000 0.263 17 V C 0.625 176.716 176.094 -0.004 0.000 1.026 17 V CA 0.405 62.705 62.300 0.000 0.000 1.077 17 V CB -1.168 30.658 31.823 0.006 0.000 1.054 17 V HN 0.760 nan 8.190 nan 0.000 0.477 18 E N 2.328 122.521 120.200 -0.011 0.000 2.273 18 E HA -0.181 4.169 4.350 0.000 0.000 0.177 18 E C 0.370 176.964 176.600 -0.009 0.000 1.511 18 E CA 0.380 56.773 56.400 -0.012 0.000 0.675 18 E CB -0.911 28.784 29.700 -0.009 0.000 1.094 18 E HN 0.848 nan 8.360 nan 0.000 0.348 19 T N 2.114 116.662 114.554 -0.010 0.000 2.709 19 T HA -0.089 4.261 4.350 0.000 0.000 0.269 19 T C 0.539 175.236 174.700 -0.006 0.000 1.008 19 T CA 0.353 62.449 62.100 -0.007 0.000 1.194 19 T CB 0.171 69.034 68.868 -0.007 0.000 0.986 19 T HN 0.132 nan 8.240 nan 0.000 0.508 20 K N 3.413 123.811 120.400 -0.004 0.000 2.021 20 K HA 0.130 4.450 4.320 0.000 0.000 0.238 20 K C 1.013 177.610 176.600 -0.004 0.000 1.149 20 K CA 0.010 56.295 56.287 -0.004 0.000 1.105 20 K CB -0.188 32.310 32.500 -0.003 0.000 1.246 20 K HN 0.733 nan 8.250 nan 0.000 0.307 21 S N -0.423 115.274 115.700 -0.005 0.000 2.342 21 S HA 0.124 4.594 4.470 0.000 0.000 0.229 21 S C 0.459 175.056 174.600 -0.006 0.000 0.900 21 S CA -0.265 57.931 58.200 -0.005 0.000 1.610 21 S CB -0.153 63.044 63.200 -0.005 0.000 1.250 21 S HN 0.367 nan 8.310 nan 0.000 0.610 22 A N 1.519 124.335 122.820 -0.007 0.000 2.587 22 A HA 0.498 4.818 4.320 0.000 0.000 0.235 22 A C 1.665 179.245 177.584 -0.007 0.000 1.044 22 A CA 0.980 53.012 52.037 -0.008 0.000 0.754 22 A CB -1.114 17.880 19.000 -0.010 0.000 0.968 22 A HN 2.082 nan 8.150 nan 0.000 0.509 23 G N 0.794 109.590 108.800 -0.007 0.000 2.159 23 G HA2 0.191 4.151 3.960 0.000 0.000 0.256 23 G HA3 0.191 4.151 3.960 0.000 0.000 0.256 23 G C 1.440 176.337 174.900 -0.005 0.000 0.977 23 G CA 0.901 45.998 45.100 -0.006 0.000 0.652 23 G HN 3.025 nan 8.290 nan 0.000 0.531 24 G N -0.559 108.238 108.800 -0.005 0.000 2.433 24 G HA2 -0.071 3.889 3.960 0.000 0.000 0.211 24 G HA3 -0.071 3.889 3.960 0.000 0.000 0.211 24 G C 0.863 175.761 174.900 -0.004 0.000 1.214 24 G CA 0.230 45.327 45.100 -0.004 0.000 1.271 24 G HN 0.893 nan 8.290 nan 0.000 0.503 25 I N 1.955 122.523 120.570 -0.003 0.000 3.226 25 I HA 0.157 4.327 4.170 0.000 0.000 0.277 25 I C 1.017 177.132 176.117 -0.003 0.000 1.243 25 I CA 0.203 61.502 61.300 -0.003 0.000 1.459 25 I CB 0.285 38.284 38.000 -0.002 0.000 1.093 25 I HN 0.116 nan 8.210 nan 0.000 0.453 26 V N 3.012 122.925 119.914 -0.003 0.000 2.529 26 V HA -0.071 4.049 4.120 0.000 0.000 0.292 26 V C 0.338 176.430 176.094 -0.003 0.000 1.028 26 V CA 0.016 62.314 62.300 -0.003 0.000 1.074 26 V CB 1.132 32.954 31.823 -0.003 0.000 0.958 26 V HN 0.206 nan 8.190 nan 0.000 0.481 27 L N 5.398 126.620 121.223 -0.003 0.000 2.375 27 L HA 0.202 4.542 4.340 0.000 0.000 0.276 27 L C 1.020 177.888 176.870 -0.003 0.000 1.162 27 L CA 0.096 54.935 54.840 -0.003 0.000 0.991 27 L CB 0.714 42.772 42.059 -0.002 0.000 1.315 27 L HN 0.855 nan 8.230 nan 0.000 0.431 28 T N 3.452 118.004 114.554 -0.003 0.000 2.759 28 T HA 0.177 4.527 4.350 0.000 0.000 0.273 28 T C 0.869 175.567 174.700 -0.003 0.000 0.938 28 T CA -0.109 61.989 62.100 -0.004 0.000 1.197 28 T CB -0.269 68.596 68.868 -0.005 0.000 0.887 28 T HN 0.695 nan 8.240 nan 0.000 0.540 29 G N 3.901 112.699 108.800 -0.002 0.000 2.554 29 G HA2 0.238 4.198 3.960 0.000 0.000 0.238 29 G HA3 0.238 4.198 3.960 0.000 0.000 0.238 29 G C 0.244 175.143 174.900 -0.001 0.000 1.259 29 G CA -0.661 44.438 45.100 -0.001 0.000 0.843 29 G HN 0.777 nan 8.290 nan 0.000 0.582 30 S N 0.280 115.980 115.700 -0.001 0.000 2.887 30 S HA 0.200 4.670 4.470 0.000 0.000 0.337 30 S C 1.215 175.815 174.600 -0.000 0.000 1.209 30 S CA 0.227 58.427 58.200 -0.000 0.000 1.186 30 S CB -0.213 62.988 63.200 0.001 0.000 0.925 30 S HN 0.998 nan 8.310 nan 0.000 0.522 31 A N 4.625 127.444 122.820 -0.001 0.000 2.577 31 A HA 0.644 4.964 4.320 0.000 0.000 0.280 31 A C 0.823 178.407 177.584 0.000 0.000 1.331 31 A CA 0.201 52.237 52.037 -0.001 0.000 0.935 31 A CB -0.841 18.158 19.000 -0.002 0.000 1.082 31 A HN 1.979 nan 8.150 nan 0.000 0.525 32 A N -1.436 121.385 122.820 0.001 0.000 2.026 32 A HA 0.351 4.671 4.320 0.000 0.000 0.259 32 A C 0.352 177.937 177.584 0.002 0.000 1.374 32 A CA 0.979 53.017 52.037 0.003 0.000 0.717 32 A CB -1.660 17.342 19.000 0.004 0.000 1.187 32 A HN 2.463 nan 8.150 nan 0.000 0.296 33 A N 0.632 123.453 122.820 0.002 0.000 2.536 33 A HA 0.933 5.253 4.320 0.000 0.000 0.293 33 A C -0.467 177.118 177.584 0.001 0.000 1.119 33 A CA 0.177 52.214 52.037 0.000 0.000 0.654 33 A CB 0.814 19.811 19.000 -0.005 0.000 1.291 33 A HN 1.461 nan 8.150 nan 0.000 0.439 34 K N -0.686 119.713 120.400 -0.002 0.000 2.197 34 K HA 0.781 5.101 4.320 0.000 0.000 0.247 34 K C -0.457 176.132 176.600 -0.019 0.000 1.077 34 K CA -0.092 56.196 56.287 0.001 0.000 0.882 34 K CB 1.959 34.470 32.500 0.018 0.000 1.396 34 K HN 0.858 nan 8.250 nan 0.000 0.482 35 S N -0.928 114.761 115.700 -0.019 0.000 2.509 35 S HA 0.349 4.819 4.470 0.000 0.000 0.297 35 S C 0.156 174.671 174.600 -0.141 0.000 1.118 35 S CA -0.285 57.880 58.200 -0.058 0.000 1.074 35 S CB 0.812 63.996 63.200 -0.027 0.000 1.038 35 S HN 0.628 nan 8.310 nan 0.000 0.498 36 T N 1.645 116.040 114.554 -0.265 0.000 3.054 36 T HA 0.386 4.736 4.350 0.000 0.000 0.255 36 T C 0.502 174.705 174.700 -0.828 0.000 1.035 36 T CA -0.216 61.522 62.100 -0.603 0.000 0.941 36 T CB 0.032 68.648 68.868 -0.419 0.000 1.026 36 T HN 0.403 nan 8.240 nan 0.000 0.533 37 R N 0.750 121.030 120.500 -0.367 0.000 2.536 37 R HA 0.788 5.128 4.340 0.000 0.000 0.279 37 R C 0.351 176.678 176.300 0.045 0.000 1.001 37 R CA 0.155 56.150 56.100 -0.174 0.000 1.027 37 R CB 1.505 31.757 30.300 -0.081 0.000 1.096 37 R HN 0.413 nan 8.270 nan 0.000 0.502 38 G N -0.027 108.875 108.800 0.169 0.000 2.623 38 G HA2 0.337 4.297 3.960 0.000 0.000 0.290 38 G HA3 0.337 4.297 3.960 0.000 0.000 0.290 38 G C -1.644 173.339 174.900 0.139 0.000 1.437 38 G CA -0.502 44.738 45.100 0.233 0.000 0.798 38 G HN 0.432 nan 8.290 nan 0.000 0.488 39 E N -0.065 120.191 120.200 0.092 0.000 2.183 39 E HA 0.530 4.880 4.350 0.000 0.000 0.271 39 E C -0.445 176.176 176.600 0.035 0.000 0.919 39 E CA -0.604 55.829 56.400 0.054 0.000 0.781 39 E CB 2.226 31.948 29.700 0.036 0.000 1.140 39 E HN 0.252 nan 8.360 nan 0.000 0.402 40 V N 5.858 125.788 119.914 0.026 0.000 2.555 40 V HA 0.045 4.165 4.120 0.000 0.000 0.286 40 V C 0.993 177.089 176.094 0.002 0.000 1.044 40 V CA 0.358 62.664 62.300 0.009 0.000 1.026 40 V CB 0.879 32.709 31.823 0.011 0.000 0.981 40 V HN 0.733 nan 8.190 nan 0.000 0.480 41 L N 3.329 124.548 121.223 -0.008 0.000 2.624 41 L HA 0.654 4.994 4.340 0.000 0.000 0.222 41 L C 0.745 177.609 176.870 -0.011 0.000 1.046 41 L CA 0.655 55.490 54.840 -0.009 0.000 0.872 41 L CB 0.184 42.236 42.059 -0.013 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 -0.017 0.000 2.574 42 A HA 0.746 5.066 4.320 0.000 0.000 0.297 42 A C -1.467 176.105 177.584 -0.019 0.000 1.062 42 A CA -0.405 51.621 52.037 -0.017 0.000 0.686 42 A CB 1.808 20.795 19.000 -0.021 0.000 1.285 42 A HN -0.193 nan 8.150 nan 0.000 0.403 43 V N 1.189 121.096 119.914 -0.012 0.000 2.709 43 V HA 0.718 4.838 4.120 0.000 0.000 0.308 43 V C 0.939 177.031 176.094 -0.002 0.000 1.062 43 V CA -0.081 62.215 62.300 -0.008 0.000 0.901 43 V CB 1.755 33.578 31.823 0.000 0.000 1.003 43 V HN 1.412 nan 8.190 nan 0.000 0.425 44 G N 2.164 110.964 108.800 0.001 0.000 2.621 44 G HA2 0.190 4.150 3.960 0.000 0.000 0.271 44 G HA3 0.190 4.150 3.960 0.000 0.000 0.271 44 G C 0.749 175.675 174.900 0.044 0.000 1.236 44 G CA -0.357 44.753 45.100 0.018 0.000 0.958 44 G HN 0.690 nan 8.290 nan 0.000 0.512 45 N N 0.355 119.100 118.700 0.075 0.000 2.013 45 N HA 0.015 4.755 4.740 0.000 0.000 0.195 45 N C 1.125 176.668 175.510 0.054 0.000 1.051 45 N CA 1.693 54.781 53.050 0.064 0.000 0.851 45 N CB -0.310 38.221 38.487 0.073 0.000 1.044 45 N HN 0.885 nan 8.380 nan 0.000 0.422 46 G N -0.626 108.223 108.800 0.081 0.000 2.324 46 G HA2 0.143 4.103 3.960 0.000 0.000 0.293 46 G HA3 0.143 4.103 3.960 0.000 0.000 0.293 46 G C -1.481 173.440 174.900 0.035 0.000 1.297 46 G CA -0.876 44.253 45.100 0.049 0.000 0.853 46 G HN 0.165 nan 8.290 nan 0.000 0.535 47 R N -0.298 120.209 120.500 0.012 0.000 2.537 47 R HA 0.372 4.712 4.340 0.000 0.000 0.280 47 R C 1.084 177.337 176.300 -0.078 0.000 1.058 47 R CA -0.192 55.901 56.100 -0.012 0.000 1.057 47 R CB 0.247 30.548 30.300 0.002 0.000 0.973 47 R HN 0.422 nan 8.270 nan 0.000 0.438 48 I N 3.807 124.295 120.570 -0.138 0.000 2.852 48 I HA -0.063 4.107 4.170 0.000 0.000 0.264 48 I C 0.793 176.862 176.117 -0.080 0.000 1.179 48 I CA 0.015 61.222 61.300 -0.154 0.000 1.480 48 I CB -0.050 37.803 38.000 -0.245 0.000 1.111 48 I HN 0.465 nan 8.210 nan 0.000 0.441 49 L N 1.944 123.136 121.223 -0.052 0.000 2.613 49 L HA -0.202 4.138 4.340 0.000 0.000 0.304 49 L C 1.211 178.066 176.870 -0.024 0.000 1.266 49 L CA 0.806 55.629 54.840 -0.028 0.000 0.868 49 L CB -0.058 41.993 42.059 -0.013 0.000 1.111 49 L HN 0.354 nan 8.230 nan 0.000 0.515 50 E N 1.400 121.589 120.200 -0.018 0.000 4.047 50 E HA -0.306 4.044 4.350 0.000 0.000 0.340 50 E C 0.697 177.286 176.600 -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 0.917 nan 8.360 nan 0.000 0.416 51 N N -1.654 117.031 118.700 -0.024 0.000 3.540 51 N HA -0.250 4.490 4.740 0.000 0.000 0.224 51 N C 0.483 175.977 175.510 -0.027 0.000 0.162 51 N CA 2.761 55.796 53.050 -0.025 0.000 3.550 51 N CB -1.663 36.814 38.487 -0.018 0.000 1.144 51 N HN 0.806 nan 8.380 nan 0.000 0.272 52 G N 1.399 110.187 108.800 -0.020 0.000 2.578 52 G HA2 0.105 4.065 3.960 0.000 0.000 0.287 52 G HA3 0.105 4.065 3.960 0.000 0.000 0.287 52 G C 0.412 175.298 174.900 -0.023 0.000 0.568 52 G CA 1.335 46.424 45.100 -0.019 0.000 1.150 52 G HN 0.860 nan 8.290 nan 0.000 0.251 53 E N 0.282 120.468 120.200 -0.024 0.000 3.556 53 E HA -0.281 4.069 4.350 0.000 0.000 0.346 53 E C 0.281 176.858 176.600 -0.039 0.000 1.552 53 E CA 1.838 58.221 56.400 -0.027 0.000 1.969 53 E CB -0.700 28.989 29.700 -0.018 0.000 1.833 53 E HN 0.789 nan 8.360 nan 0.000 0.447 54 V N 1.150 121.043 119.914 -0.034 0.000 2.577 54 V HA 0.208 4.328 4.120 0.000 0.000 0.294 54 V C -0.633 175.448 176.094 -0.021 0.000 1.052 54 V CA -0.861 61.414 62.300 -0.041 0.000 0.891 54 V CB 1.498 33.290 31.823 -0.052 0.000 1.017 54 V HN 0.517 nan 8.190 nan 0.000 0.436 55 K N 5.261 125.651 120.400 -0.017 0.000 2.322 55 K HA 0.459 4.779 4.320 0.000 0.000 0.283 55 K C -2.603 173.998 176.600 0.001 0.000 1.042 55 K CA -1.230 55.054 56.287 -0.006 0.000 0.958 55 K CB 1.389 33.887 32.500 -0.004 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 -0.079 177.228 177.300 0.012 0.000 1.230 56 P CA -0.314 62.792 63.100 0.010 0.000 0.788 56 P CB 0.644 32.349 31.700 0.008 0.000 0.949 57 L N 1.231 122.464 121.223 0.015 0.000 2.456 57 L HA 0.182 4.522 4.340 0.000 0.000 0.257 57 L C 0.936 177.814 176.870 0.013 0.000 1.162 57 L CA -0.048 54.802 54.840 0.016 0.000 0.808 57 L CB -0.005 42.064 42.059 0.018 0.000 1.136 57 L HN 0.271 nan 8.230 nan 0.000 0.466 58 D N -0.223 120.186 120.400 0.014 0.000 2.325 58 D HA 0.076 4.716 4.640 0.000 0.000 0.225 58 D C -0.337 175.971 176.300 0.015 0.000 1.096 58 D CA 0.225 54.233 54.000 0.014 0.000 0.844 58 D CB 0.316 41.124 40.800 0.014 0.000 0.925 58 D HN 0.219 nan 8.370 nan 0.000 0.513 59 V N -0.989 118.934 119.914 0.015 0.000 2.409 59 V HA 0.436 4.556 4.120 0.000 0.000 0.291 59 V C -0.159 175.942 176.094 0.012 0.000 1.020 59 V CA -1.250 61.059 62.300 0.015 0.000 0.848 59 V CB 1.503 33.336 31.823 0.018 0.000 0.990 59 V HN -0.062 nan 8.190 nan 0.000 0.430 60 K N 3.143 123.550 120.400 0.011 0.000 2.118 60 K HA 0.648 4.968 4.320 0.000 0.000 0.264 60 K C -0.429 176.176 176.600 0.008 0.000 1.000 60 K CA -0.795 55.498 56.287 0.009 0.000 0.929 60 K CB 1.868 34.373 32.500 0.008 0.000 1.021 60 K HN 0.453 nan 8.250 nan 0.000 0.463 61 V N 2.004 121.922 119.914 0.006 0.000 2.441 61 V HA 0.131 4.251 4.120 0.000 0.000 0.279 61 V C 1.219 177.317 176.094 0.006 0.000 0.990 61 V CA 1.520 63.822 62.300 0.004 0.000 1.116 61 V CB -0.536 31.288 31.823 0.002 0.000 0.977 61 V HN 1.158 nan 8.190 nan 0.000 0.470 62 G N 3.459 112.265 108.800 0.009 0.000 2.155 62 G HA2 -0.124 3.836 3.960 0.000 0.000 0.130 62 G HA3 -0.124 3.836 3.960 0.000 0.000 0.130 62 G C -0.304 174.605 174.900 0.015 0.000 1.027 62 G CA -0.461 44.646 45.100 0.011 0.000 0.705 62 G HN 0.613 nan 8.290 nan 0.000 0.496 63 D N 0.333 120.744 120.400 0.019 0.000 2.304 63 D HA 0.441 5.081 4.640 0.000 0.000 0.247 63 D C 0.823 177.142 176.300 0.032 0.000 1.089 63 D CA 0.009 54.023 54.000 0.023 0.000 0.910 63 D CB 1.391 42.206 40.800 0.025 0.000 1.199 63 D HN 0.252 nan 8.370 nan 0.000 0.426 64 I N 1.781 122.369 120.570 0.030 0.000 2.322 64 I HA 0.094 4.264 4.170 0.000 0.000 0.292 64 I C 0.288 176.430 176.117 0.043 0.000 1.060 64 I CA -0.584 60.738 61.300 0.036 0.000 1.309 64 I CB 0.643 38.657 38.000 0.023 0.000 1.415 64 I HN 0.033 nan 8.210 nan 0.000 0.492 65 V N 4.997 124.954 119.914 0.072 0.000 2.715 65 V HA 0.630 4.750 4.120 0.000 0.000 0.310 65 V C -0.342 175.807 176.094 0.092 0.000 1.054 65 V CA -0.817 61.537 62.300 0.090 0.000 0.928 65 V CB 2.033 33.929 31.823 0.121 0.000 1.007 65 V HN 0.481 nan 8.190 nan 0.000 0.437 66 I N 5.183 125.780 120.570 0.045 0.000 2.336 66 I HA 0.616 4.786 4.170 0.000 0.000 0.292 66 I C -0.267 175.870 176.117 0.034 0.000 0.991 66 I CA -0.207 61.064 61.300 -0.048 0.000 1.227 66 I CB 1.101 39.063 38.000 -0.063 0.000 1.366 66 I HN 0.822 nan 8.210 nan 0.000 0.466 67 F N 4.218 124.170 119.950 0.003 0.000 2.631 67 F HA 0.536 5.063 4.527 0.000 0.000 0.328 67 F C -0.559 175.244 175.800 0.005 0.000 1.067 67 F CA -1.210 56.792 58.000 0.004 0.000 0.969 67 F CB 1.017 40.017 39.000 0.001 0.000 1.332 67 F HN 0.326 nan 8.300 nan 0.000 0.490 68 N N 1.380 120.264 118.700 0.307 0.000 2.422 68 N HA 0.030 4.770 4.740 0.000 0.000 0.266 68 N C -1.017 174.696 175.510 0.339 0.000 1.007 68 N CA -0.142 53.031 53.050 0.204 0.000 0.941 68 N CB 0.863 39.425 38.487 0.125 0.000 1.115 68 N HN 0.830 nan 8.380 nan 0.000 0.492 69 D N 3.320 123.888 120.400 0.280 0.000 2.767 69 D HA 0.107 4.747 4.640 0.000 0.000 0.231 69 D C 0.687 177.077 176.300 0.149 0.000 1.105 69 D CA -0.052 54.111 54.000 0.271 0.000 1.024 69 D CB -0.207 40.730 40.800 0.229 0.000 1.123 69 D HN 0.680 nan 8.370 nan 0.000 0.470 70 G N 0.080 108.960 108.800 0.133 0.000 2.485 70 G HA2 -0.132 3.828 3.960 0.000 0.000 0.260 70 G HA3 -0.132 3.828 3.960 0.000 0.000 0.260 70 G C 0.630 175.606 174.900 0.127 0.000 1.459 70 G CA -0.251 44.922 45.100 0.121 0.000 1.060 70 G HN 0.375 nan 8.290 nan 0.000 0.546 71 Y N 0.485 120.799 120.300 0.024 0.000 2.243 71 Y HA 0.112 4.662 4.550 0.000 0.000 0.293 71 Y C 2.694 178.597 175.900 0.005 0.000 1.124 71 Y CA 1.781 59.889 58.100 0.014 0.000 1.159 71 Y CB -0.434 38.033 38.460 0.011 0.000 1.008 71 Y HN 0.370 nan 8.280 nan 0.000 0.527 72 G N 0.126 108.926 108.800 0.000 0.000 2.586 72 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 72 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 72 G C 0.161 174.975 174.900 -0.143 0.000 1.128 72 G CA 0.591 45.641 45.100 -0.084 0.000 0.774 72 G HN 0.151 nan 8.290 nan 0.000 0.543 73 V N 2.052 121.885 119.914 -0.135 0.000 2.427 73 V HA 0.270 4.390 4.120 0.000 0.000 0.268 73 V C -0.151 175.841 176.094 -0.169 0.000 1.046 73 V CA -0.366 61.847 62.300 -0.144 0.000 0.970 73 V CB 1.008 32.772 31.823 -0.098 0.000 1.001 73 V HN 0.122 nan 8.190 nan 0.000 0.476 74 K N 2.769 123.072 120.400 -0.162 0.000 2.221 74 K HA 0.645 4.965 4.320 0.000 0.000 0.243 74 K C -0.340 176.193 176.600 -0.112 0.000 0.968 74 K CA -0.561 55.641 56.287 -0.143 0.000 0.846 74 K CB 2.172 34.589 32.500 -0.138 0.000 1.141 74 K HN 0.530 nan 8.250 nan 0.000 0.434 75 S N 0.837 116.485 115.700 -0.086 0.000 2.501 75 S HA 0.488 4.958 4.470 0.000 0.000 0.301 75 S C -0.983 173.584 174.600 -0.055 0.000 1.096 75 S CA -0.485 57.676 58.200 -0.064 0.000 1.063 75 S CB 0.812 63.986 63.200 -0.043 0.000 1.042 75 S HN 0.417 nan 8.310 nan 0.000 0.494 76 E N 1.673 121.843 120.200 -0.049 0.000 2.446 76 E HA 0.448 4.798 4.350 0.000 0.000 0.276 76 E C -1.528 175.053 176.600 -0.031 0.000 0.969 76 E CA -0.775 55.600 56.400 -0.041 0.000 0.800 76 E CB 1.908 31.579 29.700 -0.047 0.000 1.341 76 E HN 0.478 nan 8.360 nan 0.000 0.460 77 K N 1.222 121.606 120.400 -0.026 0.000 2.483 77 K HA 0.524 4.844 4.320 0.000 0.000 0.256 77 K C -1.264 175.324 176.600 -0.019 0.000 0.961 77 K CA -0.245 56.030 56.287 -0.020 0.000 0.873 77 K CB 0.500 32.991 32.500 -0.016 0.000 1.107 77 K HN 0.290 nan 8.250 nan 0.000 0.432 78 I N 3.946 124.506 120.570 -0.018 0.000 2.439 78 I HA 0.215 4.385 4.170 0.000 0.000 0.285 78 I C -0.411 175.698 176.117 -0.013 0.000 1.021 78 I CA -0.121 61.169 61.300 -0.017 0.000 1.091 78 I CB 1.876 39.864 38.000 -0.020 0.000 1.242 78 I HN 0.766 nan 8.210 nan 0.000 0.439 79 D N 4.729 125.122 120.400 -0.011 0.000 2.983 79 D HA -0.281 4.359 4.640 0.000 0.000 0.225 79 D C 0.275 176.571 176.300 -0.007 0.000 1.174 79 D CA 0.905 54.899 54.000 -0.009 0.000 0.831 79 D CB -0.721 40.075 40.800 -0.008 0.000 1.104 79 D HN 0.878 nan 8.370 nan 0.000 0.421 80 N N -0.275 118.420 118.700 -0.008 0.000 2.815 80 N HA -0.182 4.558 4.740 0.000 0.000 0.249 80 N C -0.805 174.701 175.510 -0.006 0.000 1.114 80 N CA 1.111 54.157 53.050 -0.007 0.000 0.717 80 N CB -0.400 38.084 38.487 -0.005 0.000 1.074 80 N HN 0.411 nan 8.380 nan 0.000 0.555 81 E N 0.546 120.742 120.200 -0.007 0.000 2.199 81 E HA 0.322 4.672 4.350 0.000 0.000 0.269 81 E C -0.495 176.100 176.600 -0.008 0.000 0.899 81 E CA -0.499 55.897 56.400 -0.006 0.000 0.772 81 E CB 0.928 30.624 29.700 -0.006 0.000 1.155 81 E HN 0.009 nan 8.360 nan 0.000 0.408 82 E N 2.088 122.285 120.200 -0.005 0.000 2.104 82 E HA 0.171 4.521 4.350 0.000 0.000 0.278 82 E C -0.606 175.988 176.600 -0.009 0.000 1.127 82 E CA -0.135 56.262 56.400 -0.005 0.000 0.897 82 E CB 0.292 29.994 29.700 0.003 0.000 1.043 82 E HN 0.358 nan 8.360 nan 0.000 0.410 83 V N 1.107 121.008 119.914 -0.022 0.000 3.046 83 V HA 0.713 4.833 4.120 0.000 0.000 0.316 83 V C -0.522 175.536 176.094 -0.060 0.000 1.104 83 V CA -1.106 61.172 62.300 -0.037 0.000 1.006 83 V CB 1.934 33.734 31.823 -0.039 0.000 1.058 83 V HN 0.318 nan 8.190 nan 0.000 0.440 84 L N 2.119 123.286 121.223 -0.094 0.000 2.401 84 L HA 0.694 5.034 4.340 0.000 0.000 0.266 84 L C -0.731 176.043 176.870 -0.160 0.000 0.991 84 L CA -0.190 54.562 54.840 -0.145 0.000 0.818 84 L CB 2.002 43.922 42.059 -0.231 0.000 1.321 84 L HN 0.610 nan 8.230 nan 0.000 0.413 85 I N 4.493 124.969 120.570 -0.156 0.000 2.439 85 I HA 0.601 4.771 4.170 0.000 0.000 0.285 85 I C -0.358 175.667 176.117 -0.153 0.000 1.021 85 I CA -0.285 60.931 61.300 -0.141 0.000 1.091 85 I CB 1.438 39.374 38.000 -0.107 0.000 1.242 85 I HN 0.592 nan 8.210 nan 0.000 0.439 86 M N 3.897 123.405 119.600 -0.153 0.000 2.779 86 M HA 0.640 5.120 4.480 0.000 0.000 0.277 86 M C -0.907 175.342 176.300 -0.085 0.000 1.284 86 M CA -0.556 54.667 55.300 -0.128 0.000 0.801 86 M CB 1.940 34.440 32.600 -0.167 0.000 1.712 86 M HN 0.448 nan 8.290 nan 0.000 0.453 87 S N -0.609 115.060 115.700 -0.051 0.000 2.693 87 S HA 0.285 4.755 4.470 0.000 0.000 0.276 87 S C 0.715 175.308 174.600 -0.011 0.000 1.192 87 S CA -0.050 58.138 58.200 -0.021 0.000 0.994 87 S CB 1.694 64.894 63.200 0.001 0.000 1.012 87 S HN 0.864 nan 8.310 nan 0.000 0.550 88 E N 0.867 121.070 120.200 0.005 0.000 2.160 88 E HA -0.177 4.173 4.350 0.000 0.000 0.195 88 E C 1.745 178.360 176.600 0.025 0.000 0.991 88 E CA 1.577 57.986 56.400 0.015 0.000 0.810 88 E CB -0.384 29.328 29.700 0.019 0.000 0.742 88 E HN 0.795 nan 8.360 nan 0.000 0.466 89 S N 1.137 116.852 115.700 0.025 0.000 2.402 89 S HA -0.176 4.294 4.470 0.000 0.000 0.233 89 S C 1.363 175.988 174.600 0.042 0.000 1.030 89 S CA 1.390 59.609 58.200 0.032 0.000 1.003 89 S CB -0.191 63.028 63.200 0.031 0.000 0.813 89 S HN 0.324 nan 8.310 nan 0.000 0.477 90 D N 0.907 121.332 120.400 0.041 0.000 2.347 90 D HA 0.184 4.824 4.640 0.000 0.000 0.213 90 D C 0.373 176.738 176.300 0.109 0.000 0.985 90 D CA 0.330 54.369 54.000 0.065 0.000 0.879 90 D CB 0.016 40.838 40.800 0.037 0.000 0.919 90 D HN 0.412 nan 8.370 nan 0.000 0.526 91 I N 1.304 121.926 120.570 0.087 0.000 2.395 91 I HA 0.080 4.250 4.170 0.000 0.000 0.289 91 I C 1.443 177.612 176.117 0.087 0.000 1.023 91 I CA -0.306 61.064 61.300 0.117 0.000 1.350 91 I CB 1.751 39.801 38.000 0.084 0.000 1.409 91 I HN -0.242 nan 8.210 nan 0.000 0.507 92 L N 5.131 126.407 121.223 0.089 0.000 2.467 92 L HA 0.497 4.837 4.340 0.000 0.000 0.213 92 L C 0.752 177.644 176.870 0.038 0.000 1.053 92 L CA 0.210 55.082 54.840 0.054 0.000 0.847 92 L CB 0.149 42.233 42.059 0.042 0.000 1.075 92 L HN 0.758 nan 8.230 nan 0.000 0.479 93 A N -0.174 122.670 122.820 0.040 0.000 2.557 93 A HA 0.746 5.066 4.320 0.000 0.000 0.292 93 A C -1.611 175.992 177.584 0.032 0.000 1.139 93 A CA -0.435 51.619 52.037 0.027 0.000 0.665 93 A CB 1.367 20.375 19.000 0.013 0.000 1.285 93 A HN -0.024 nan 8.150 nan 0.000 0.433 94 I N 0.029 120.612 120.570 0.022 0.000 2.689 94 I HA 0.470 4.640 4.170 0.000 0.000 0.299 94 I C -0.913 175.211 176.117 0.013 0.000 1.059 94 I CA -1.105 60.208 61.300 0.022 0.000 1.055 94 I CB 2.278 40.291 38.000 0.021 0.000 1.243 94 I HN 0.283 nan 8.210 nan 0.000 0.425 95 V N 4.708 124.629 119.914 0.012 0.000 2.320 95 V HA 0.265 4.385 4.120 0.000 0.000 0.265 95 V C -0.107 175.992 176.094 0.007 0.000 1.048 95 V CA -0.420 61.883 62.300 0.006 0.000 0.865 95 V CB 0.345 32.170 31.823 0.003 0.000 1.043 95 V HN 0.668 nan 8.190 nan 0.000 0.474 96 E N 3.551 123.754 120.200 0.006 0.000 2.179 96 E HA 0.733 5.083 4.350 0.000 0.000 0.275 96 E C 0.414 177.016 176.600 0.004 0.000 0.945 96 E CA -0.064 56.340 56.400 0.006 0.000 0.792 96 E CB 2.076 31.779 29.700 0.006 0.000 1.125 96 E HN 0.921 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 52.039 52.037 0.003 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