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_R 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 2.817 121.510 118.700 -0.011 0.000 2.530 2 N HA 0.629 5.369 4.740 0.000 0.000 0.277 2 N C -0.719 174.781 175.510 -0.016 0.000 1.168 2 N CA -0.377 52.665 53.050 -0.013 0.000 0.979 2 N CB 1.342 39.822 38.487 -0.011 0.000 1.141 2 N HN 0.650 nan 8.380 nan 0.000 0.459 3 I N -0.933 119.625 120.570 -0.020 0.000 3.110 3 I HA 0.469 4.639 4.170 0.000 0.000 0.314 3 I C 0.509 176.611 176.117 -0.025 0.000 1.020 3 I CA -0.785 60.500 61.300 -0.025 0.000 1.169 3 I CB 0.074 38.055 38.000 -0.031 0.000 1.437 3 I HN 0.680 nan 8.210 nan 0.000 0.595 4 R N 2.202 122.683 120.500 -0.031 0.000 2.713 4 R HA 0.500 4.840 4.340 0.000 0.000 0.282 4 R C -2.886 173.386 176.300 -0.046 0.000 1.472 4 R CA -1.292 54.789 56.100 -0.031 0.000 1.060 4 R CB 0.669 30.954 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 -0.716 176.527 177.300 -0.095 0.000 1.231 5 P CA -0.485 62.573 63.100 -0.070 0.000 0.790 5 P CB 0.859 32.524 31.700 -0.057 0.000 0.951 6 L N 4.740 125.865 121.223 -0.165 0.000 2.407 6 L HA 0.177 4.517 4.340 0.000 0.000 0.261 6 L C -0.219 176.323 176.870 -0.546 0.000 1.108 6 L CA -0.157 54.492 54.840 -0.319 0.000 0.995 6 L CB -1.962 39.881 42.059 -0.359 0.000 1.349 6 L HN 0.782 nan 8.230 nan 0.000 0.423 7 H N 1.158 120.221 119.070 -0.012 0.000 3.164 7 H HA -0.253 4.303 4.556 0.000 0.000 0.256 7 H C 0.673 175.995 175.328 -0.011 0.000 0.679 7 H CA 0.885 56.927 56.048 -0.010 0.000 0.790 7 H CB -1.111 28.647 29.762 -0.007 0.000 1.369 7 H HN 0.804 nan 8.280 nan 0.000 0.275 8 D N -0.450 120.036 120.400 0.143 0.000 2.653 8 D HA -0.241 4.399 4.640 0.000 0.000 0.184 8 D C -0.348 175.969 176.300 0.029 0.000 0.993 8 D CA 1.716 55.770 54.000 0.090 0.000 1.027 8 D CB -0.316 40.566 40.800 0.137 0.000 1.089 8 D HN 0.872 nan 8.370 nan 0.000 0.447 9 R N 0.124 120.620 120.500 -0.007 0.000 2.404 9 R HA 0.634 4.974 4.340 0.000 0.000 0.291 9 R C -0.388 175.888 176.300 -0.041 0.000 1.025 9 R CA -0.581 55.493 56.100 -0.043 0.000 0.991 9 R CB 1.804 32.056 30.300 -0.080 0.000 1.053 9 R HN 0.063 nan 8.270 nan 0.000 0.479 10 V N 4.512 124.394 119.914 -0.054 0.000 2.604 10 V HA 0.465 4.585 4.120 0.000 0.000 0.305 10 V C 0.181 176.227 176.094 -0.081 0.000 1.043 10 V CA -0.795 61.471 62.300 -0.056 0.000 0.888 10 V CB 2.161 33.955 31.823 -0.048 0.000 0.995 10 V HN 0.575 nan 8.190 nan 0.000 0.429 11 I N 5.389 125.919 120.570 -0.067 0.000 2.330 11 I HA 0.594 4.764 4.170 0.000 0.000 0.289 11 I C -0.245 175.831 176.117 -0.068 0.000 1.001 11 I CA -0.625 60.630 61.300 -0.075 0.000 1.193 11 I CB 1.607 39.573 38.000 -0.057 0.000 1.345 11 I HN 0.541 nan 8.210 nan 0.000 0.461 12 V N 3.351 123.207 119.914 -0.097 0.000 3.001 12 V HA 0.692 4.812 4.120 0.000 0.000 0.314 12 V C -0.792 175.272 176.094 -0.049 0.000 1.099 12 V CA -0.958 61.300 62.300 -0.069 0.000 0.989 12 V CB 1.982 33.746 31.823 -0.098 0.000 1.040 12 V HN 0.791 nan 8.190 nan 0.000 0.434 13 K N 2.047 122.450 120.400 0.004 0.000 2.323 13 K HA 0.634 4.954 4.320 0.000 0.000 0.259 13 K C -0.281 176.366 176.600 0.078 0.000 0.947 13 K CA -0.786 55.515 56.287 0.024 0.000 0.819 13 K CB 2.528 35.037 32.500 0.016 0.000 1.109 13 K HN 0.778 nan 8.250 nan 0.000 0.429 14 R N 2.215 122.775 120.500 0.101 0.000 2.811 14 R HA 0.034 4.374 4.340 0.000 0.000 0.265 14 R C -0.029 176.322 176.300 0.084 0.000 1.026 14 R CA 0.488 56.675 56.100 0.146 0.000 1.142 14 R CB 0.633 31.016 30.300 0.139 0.000 1.027 14 R HN 0.697 nan 8.270 nan 0.000 0.465 15 K N 1.070 121.510 120.400 0.068 0.000 2.552 15 K HA 0.166 4.486 4.320 0.000 0.000 0.288 15 K C -0.381 176.232 176.600 0.022 0.000 0.976 15 K CA -0.628 55.679 56.287 0.034 0.000 1.407 15 K CB 0.148 32.660 32.500 0.020 0.000 1.832 15 K HN 0.446 nan 8.250 nan 0.000 0.806 16 E N 1.993 122.198 120.200 0.009 0.000 2.229 16 E HA 0.128 4.478 4.350 0.000 0.000 0.283 16 E C -0.867 175.733 176.600 -0.001 0.000 1.030 16 E CA -0.278 56.124 56.400 0.005 0.000 0.836 16 E CB 1.358 31.058 29.700 0.001 0.000 1.068 16 E HN 0.152 nan 8.360 nan 0.000 0.401 17 V N 4.495 124.411 119.914 0.003 0.000 2.400 17 V HA -0.085 4.035 4.120 0.000 0.000 0.263 17 V C 0.625 176.716 176.094 -0.005 0.000 1.026 17 V CA 0.411 62.711 62.300 -0.000 0.000 1.077 17 V CB -1.187 30.639 31.823 0.005 0.000 1.054 17 V HN 0.760 nan 8.190 nan 0.000 0.477 18 E N 2.314 122.507 120.200 -0.011 0.000 2.273 18 E HA -0.181 4.169 4.350 0.000 0.000 0.177 18 E C 0.370 176.965 176.600 -0.009 0.000 1.511 18 E CA 0.380 56.773 56.400 -0.012 0.000 0.675 18 E CB -0.912 28.782 29.700 -0.009 0.000 1.094 18 E HN 0.846 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 -0.087 4.263 4.350 0.000 0.000 0.269 19 T C 0.540 175.236 174.700 -0.006 0.000 1.008 19 T CA 0.346 62.442 62.100 -0.007 0.000 1.194 19 T CB 0.172 69.035 68.868 -0.007 0.000 0.986 19 T HN 0.131 nan 8.240 nan 0.000 0.508 20 K N 3.413 123.810 120.400 -0.004 0.000 2.021 20 K HA 0.129 4.449 4.320 0.000 0.000 0.238 20 K C 1.011 177.609 176.600 -0.004 0.000 1.149 20 K CA 0.009 56.293 56.287 -0.004 0.000 1.105 20 K CB -0.194 32.305 32.500 -0.003 0.000 1.246 20 K HN 0.732 nan 8.250 nan 0.000 0.307 21 S N -0.442 115.255 115.700 -0.005 0.000 2.342 21 S HA 0.124 4.594 4.470 0.000 0.000 0.229 21 S C 0.458 175.055 174.600 -0.006 0.000 0.900 21 S CA -0.268 57.929 58.200 -0.005 0.000 1.610 21 S CB -0.152 63.045 63.200 -0.005 0.000 1.250 21 S HN 0.366 nan 8.310 nan 0.000 0.610 22 A N 1.522 124.338 122.820 -0.007 0.000 2.584 22 A HA 0.499 4.819 4.320 0.000 0.000 0.239 22 A C 1.663 179.242 177.584 -0.007 0.000 1.043 22 A CA 0.975 53.007 52.037 -0.008 0.000 0.756 22 A CB -1.113 17.881 19.000 -0.010 0.000 0.963 22 A HN 2.081 nan 8.150 nan 0.000 0.511 23 G N 0.806 109.602 108.800 -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 1.440 176.337 174.900 -0.005 0.000 0.977 23 G CA 0.896 45.992 45.100 -0.006 0.000 0.652 23 G HN 3.026 nan 8.290 nan 0.000 0.531 24 G N -0.561 108.236 108.800 -0.005 0.000 2.433 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 24 G C 0.865 175.763 174.900 -0.004 0.000 1.214 24 G CA 0.233 45.330 45.100 -0.004 0.000 1.271 24 G HN 0.897 nan 8.290 nan 0.000 0.503 25 I N 1.958 122.526 120.570 -0.003 0.000 3.427 25 I HA 0.158 4.328 4.170 0.000 0.000 0.288 25 I C 1.016 177.132 176.117 -0.003 0.000 1.249 25 I CA 0.199 61.498 61.300 -0.003 0.000 1.421 25 I CB 0.297 38.295 38.000 -0.002 0.000 1.086 25 I HN 0.119 nan 8.210 nan 0.000 0.448 26 V N 3.014 122.927 119.914 -0.003 0.000 2.585 26 V HA -0.072 4.048 4.120 0.000 0.000 0.296 26 V C 0.334 176.426 176.094 -0.003 0.000 1.035 26 V CA 0.017 62.315 62.300 -0.003 0.000 1.084 26 V CB 1.126 32.947 31.823 -0.003 0.000 0.953 26 V HN 0.205 nan 8.190 nan 0.000 0.483 27 L N 5.383 126.604 121.223 -0.003 0.000 2.375 27 L HA 0.204 4.544 4.340 0.000 0.000 0.276 27 L C 1.012 177.880 176.870 -0.003 0.000 1.162 27 L CA 0.094 54.933 54.840 -0.003 0.000 0.991 27 L CB 0.727 42.785 42.059 -0.002 0.000 1.315 27 L HN 0.855 nan 8.230 nan 0.000 0.431 28 T N 3.480 118.031 114.554 -0.003 0.000 2.759 28 T HA 0.182 4.532 4.350 0.000 0.000 0.273 28 T C 0.863 175.561 174.700 -0.003 0.000 0.938 28 T CA -0.117 61.981 62.100 -0.004 0.000 1.197 28 T CB -0.257 68.608 68.868 -0.005 0.000 0.887 28 T HN 0.696 nan 8.240 nan 0.000 0.540 29 G N 3.896 112.695 108.800 -0.002 0.000 2.554 29 G HA2 0.239 4.199 3.960 0.000 0.000 0.238 29 G HA3 0.239 4.199 3.960 0.000 0.000 0.238 29 G C 0.243 175.142 174.900 -0.001 0.000 1.259 29 G CA -0.660 44.439 45.100 -0.001 0.000 0.843 29 G HN 0.776 nan 8.290 nan 0.000 0.582 30 S N 0.284 115.984 115.700 -0.001 0.000 2.887 30 S HA 0.200 4.670 4.470 0.000 0.000 0.337 30 S C 1.216 175.815 174.600 -0.000 0.000 1.209 30 S CA 0.226 58.426 58.200 -0.000 0.000 1.186 30 S CB -0.212 62.989 63.200 0.001 0.000 0.925 30 S HN 0.997 nan 8.310 nan 0.000 0.522 31 A N 4.626 127.445 122.820 -0.001 0.000 2.684 31 A HA 0.644 4.964 4.320 0.000 0.000 0.288 31 A C 0.824 178.408 177.584 0.000 0.000 1.337 31 A CA 0.200 52.237 52.037 -0.001 0.000 0.946 31 A CB -0.843 18.156 19.000 -0.002 0.000 1.093 31 A HN 1.978 nan 8.150 nan 0.000 0.543 32 A N -1.439 121.382 122.820 0.001 0.000 2.026 32 A HA 0.350 4.670 4.320 0.000 0.000 0.259 32 A C 0.353 177.939 177.584 0.002 0.000 1.374 32 A CA 0.980 53.019 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 2.463 nan 8.150 nan 0.000 0.296 33 A N 0.622 123.443 122.820 0.002 0.000 2.536 33 A HA 0.934 5.254 4.320 0.000 0.000 0.293 33 A C -0.467 177.117 177.584 0.001 0.000 1.119 33 A CA 0.176 52.213 52.037 0.000 0.000 0.654 33 A CB 0.815 19.811 19.000 -0.006 0.000 1.291 33 A HN 1.459 nan 8.150 nan 0.000 0.439 34 K N -0.694 119.704 120.400 -0.002 0.000 2.197 34 K HA 0.781 5.101 4.320 0.000 0.000 0.247 34 K C -0.466 176.122 176.600 -0.019 0.000 1.077 34 K CA -0.094 56.193 56.287 0.001 0.000 0.882 34 K CB 1.964 34.475 32.500 0.018 0.000 1.396 34 K HN 0.858 nan 8.250 nan 0.000 0.482 35 S N -0.935 114.753 115.700 -0.020 0.000 2.509 35 S HA 0.352 4.822 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 -0.285 57.880 58.200 -0.059 0.000 1.074 35 S CB 0.819 64.002 63.200 -0.028 0.000 1.038 35 S HN 0.629 nan 8.310 nan 0.000 0.498 36 T N 1.617 116.012 114.554 -0.266 0.000 3.054 36 T HA 0.387 4.737 4.350 0.000 0.000 0.255 36 T C 0.496 174.697 174.700 -0.832 0.000 1.035 36 T CA -0.219 61.517 62.100 -0.606 0.000 0.941 36 T CB 0.031 68.646 68.868 -0.422 0.000 1.026 36 T HN 0.402 nan 8.240 nan 0.000 0.533 37 R N 0.761 121.039 120.500 -0.370 0.000 2.536 37 R HA 0.786 5.126 4.340 0.000 0.000 0.279 37 R C 0.346 176.671 176.300 0.042 0.000 1.001 37 R CA 0.155 56.149 56.100 -0.175 0.000 1.027 37 R CB 1.509 31.760 30.300 -0.081 0.000 1.096 37 R HN 0.414 nan 8.270 nan 0.000 0.502 38 G N 0.005 108.907 108.800 0.169 0.000 2.623 38 G HA2 0.340 4.300 3.960 0.000 0.000 0.290 38 G HA3 0.340 4.300 3.960 0.000 0.000 0.290 38 G C -1.640 173.343 174.900 0.139 0.000 1.437 38 G CA -0.498 44.742 45.100 0.233 0.000 0.798 38 G HN 0.433 nan 8.290 nan 0.000 0.488 39 E N -0.016 120.239 120.200 0.092 0.000 2.183 39 E HA 0.526 4.876 4.350 0.000 0.000 0.271 39 E C -0.446 176.175 176.600 0.035 0.000 0.919 39 E CA -0.598 55.835 56.400 0.054 0.000 0.781 39 E CB 2.215 31.937 29.700 0.036 0.000 1.140 39 E HN 0.250 nan 8.360 nan 0.000 0.402 40 V N 5.897 125.827 119.914 0.026 0.000 2.637 40 V HA 0.043 4.163 4.120 0.000 0.000 0.296 40 V C 1.002 177.097 176.094 0.002 0.000 1.046 40 V CA 0.361 62.666 62.300 0.009 0.000 1.066 40 V CB 0.883 32.712 31.823 0.011 0.000 0.968 40 V HN 0.734 nan 8.190 nan 0.000 0.483 41 L N 3.334 124.552 121.223 -0.008 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 -0.009 0.000 0.872 41 L CB 0.183 42.235 42.059 -0.013 0.000 1.190 41 L HN 0.717 nan 8.230 nan 0.000 0.487 42 A N -0.098 122.712 122.820 -0.017 0.000 2.574 42 A HA 0.746 5.066 4.320 0.000 0.000 0.297 42 A C -1.467 176.106 177.584 -0.019 0.000 1.062 42 A CA -0.405 51.622 52.037 -0.017 0.000 0.686 42 A CB 1.803 20.790 19.000 -0.021 0.000 1.285 42 A HN -0.194 nan 8.150 nan 0.000 0.403 43 V N 1.196 121.102 119.914 -0.012 0.000 2.709 43 V HA 0.718 4.838 4.120 0.000 0.000 0.308 43 V C 0.936 177.029 176.094 -0.003 0.000 1.062 43 V CA -0.082 62.214 62.300 -0.008 0.000 0.901 43 V CB 1.765 33.588 31.823 0.000 0.000 1.003 43 V HN 1.413 nan 8.190 nan 0.000 0.425 44 G N 2.160 110.960 108.800 0.001 0.000 2.621 44 G HA2 0.191 4.151 3.960 0.000 0.000 0.271 44 G HA3 0.191 4.151 3.960 0.000 0.000 0.271 44 G C 0.752 175.678 174.900 0.044 0.000 1.236 44 G CA -0.359 44.751 45.100 0.018 0.000 0.958 44 G HN 0.690 nan 8.290 nan 0.000 0.512 45 N N 0.364 119.109 118.700 0.075 0.000 2.013 45 N HA 0.011 4.751 4.740 0.000 0.000 0.195 45 N C 1.132 176.675 175.510 0.054 0.000 1.051 45 N CA 1.703 54.791 53.050 0.064 0.000 0.851 45 N CB -0.315 38.216 38.487 0.073 0.000 1.044 45 N HN 0.896 nan 8.380 nan 0.000 0.422 46 G N -0.622 108.227 108.800 0.081 0.000 2.341 46 G HA2 0.133 4.093 3.960 0.000 0.000 0.293 46 G HA3 0.133 4.093 3.960 0.000 0.000 0.293 46 G C -1.478 173.442 174.900 0.034 0.000 1.298 46 G CA -0.877 44.253 45.100 0.049 0.000 0.868 46 G HN 0.169 nan 8.290 nan 0.000 0.540 47 R N -0.301 120.205 120.500 0.011 0.000 2.537 47 R HA 0.380 4.720 4.340 0.000 0.000 0.280 47 R C 1.095 177.348 176.300 -0.078 0.000 1.058 47 R CA -0.199 55.892 56.100 -0.014 0.000 1.057 47 R CB 0.248 30.549 30.300 0.001 0.000 0.973 47 R HN 0.423 nan 8.270 nan 0.000 0.438 48 I N 3.787 124.274 120.570 -0.137 0.000 2.703 48 I HA -0.063 4.107 4.170 0.000 0.000 0.259 48 I C 0.793 176.862 176.117 -0.080 0.000 1.151 48 I CA 0.018 61.226 61.300 -0.154 0.000 1.470 48 I CB -0.051 37.802 38.000 -0.245 0.000 1.112 48 I HN 0.465 nan 8.210 nan 0.000 0.437 49 L N 1.954 123.145 121.223 -0.052 0.000 2.613 49 L HA -0.202 4.138 4.340 0.000 0.000 0.304 49 L C 1.207 178.062 176.870 -0.025 0.000 1.266 49 L CA 0.809 55.632 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 0.357 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 0.692 177.282 176.600 -0.018 0.000 0.720 50 E CA 0.992 57.383 56.400 -0.015 0.000 1.320 50 E CB -0.953 28.740 29.700 -0.012 0.000 1.685 50 E HN 0.919 nan 8.360 nan 0.000 0.416 51 N N -1.659 117.027 118.700 -0.024 0.000 3.540 51 N HA -0.248 4.492 4.740 0.000 0.000 0.224 51 N C 0.478 175.972 175.510 -0.027 0.000 0.162 51 N CA 2.751 55.786 53.050 -0.025 0.000 3.550 51 N CB -1.664 36.812 38.487 -0.017 0.000 1.144 51 N HN 0.804 nan 8.380 nan 0.000 0.272 52 G N 1.405 110.192 108.800 -0.020 0.000 2.578 52 G HA2 0.108 4.068 3.960 0.000 0.000 0.287 52 G HA3 0.108 4.068 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 1.342 46.431 45.100 -0.019 0.000 1.150 52 G HN 0.860 nan 8.290 nan 0.000 0.251 53 E N 0.279 120.465 120.200 -0.024 0.000 3.556 53 E HA -0.281 4.069 4.350 0.000 0.000 0.346 53 E C 0.275 176.851 176.600 -0.039 0.000 1.552 53 E CA 1.835 58.218 56.400 -0.027 0.000 1.969 53 E CB -0.704 28.985 29.700 -0.018 0.000 1.833 53 E HN 0.792 nan 8.360 nan 0.000 0.447 54 V N 1.138 121.032 119.914 -0.034 0.000 2.577 54 V HA 0.210 4.330 4.120 0.000 0.000 0.294 54 V C -0.639 175.442 176.094 -0.021 0.000 1.052 54 V CA -0.858 61.417 62.300 -0.041 0.000 0.891 54 V CB 1.505 33.297 31.823 -0.052 0.000 1.017 54 V HN 0.518 nan 8.190 nan 0.000 0.436 55 K N 5.278 125.668 120.400 -0.017 0.000 2.322 55 K HA 0.461 4.781 4.320 0.000 0.000 0.283 55 K C -2.605 173.996 176.600 0.001 0.000 1.042 55 K CA -1.235 55.048 56.287 -0.006 0.000 0.958 55 K CB 1.415 33.913 32.500 -0.005 0.000 0.984 55 K HN 0.339 nan 8.250 nan 0.000 0.473 56 P HA 0.077 nan 4.420 nan 0.000 0.272 56 P C -0.076 177.231 177.300 0.012 0.000 1.230 56 P CA -0.315 62.791 63.100 0.010 0.000 0.788 56 P CB 0.655 32.359 31.700 0.008 0.000 0.949 57 L N 1.278 122.510 121.223 0.015 0.000 2.456 57 L HA 0.179 4.519 4.340 0.000 0.000 0.257 57 L C 0.939 177.817 176.870 0.013 0.000 1.162 57 L CA -0.032 54.817 54.840 0.016 0.000 0.808 57 L CB -0.021 42.048 42.059 0.017 0.000 1.136 57 L HN 0.272 nan 8.230 nan 0.000 0.466 58 D N -0.239 120.169 120.400 0.014 0.000 2.325 58 D HA 0.079 4.719 4.640 0.000 0.000 0.225 58 D C -0.350 175.959 176.300 0.015 0.000 1.096 58 D CA 0.220 54.228 54.000 0.014 0.000 0.844 58 D CB 0.328 41.136 40.800 0.014 0.000 0.925 58 D HN 0.219 nan 8.370 nan 0.000 0.513 59 V N -0.991 118.932 119.914 0.015 0.000 2.409 59 V HA 0.438 4.558 4.120 0.000 0.000 0.291 59 V C -0.160 175.941 176.094 0.012 0.000 1.020 59 V CA -1.249 61.060 62.300 0.015 0.000 0.848 59 V CB 1.496 33.330 31.823 0.017 0.000 0.990 59 V HN -0.061 nan 8.190 nan 0.000 0.430 60 K N 3.154 123.561 120.400 0.011 0.000 2.118 60 K HA 0.647 4.967 4.320 0.000 0.000 0.264 60 K C -0.426 176.179 176.600 0.008 0.000 1.000 60 K CA -0.792 55.501 56.287 0.009 0.000 0.929 60 K CB 1.858 34.363 32.500 0.008 0.000 1.021 60 K HN 0.454 nan 8.250 nan 0.000 0.463 61 V N 2.008 121.926 119.914 0.006 0.000 2.441 61 V HA 0.133 4.253 4.120 0.000 0.000 0.279 61 V C 1.219 177.316 176.094 0.006 0.000 0.990 61 V CA 1.514 63.816 62.300 0.004 0.000 1.116 61 V CB -0.532 31.292 31.823 0.002 0.000 0.977 61 V HN 1.157 nan 8.190 nan 0.000 0.470 62 G N 3.461 112.266 108.800 0.009 0.000 2.151 62 G HA2 -0.125 3.835 3.960 0.000 0.000 0.140 62 G HA3 -0.125 3.835 3.960 0.000 0.000 0.140 62 G C -0.303 174.606 174.900 0.015 0.000 1.020 62 G CA -0.457 44.650 45.100 0.011 0.000 0.688 62 G HN 0.614 nan 8.290 nan 0.000 0.500 63 D N 0.322 120.733 120.400 0.019 0.000 2.304 63 D HA 0.439 5.079 4.640 0.000 0.000 0.247 63 D C 0.832 177.151 176.300 0.032 0.000 1.089 63 D CA 0.016 54.030 54.000 0.023 0.000 0.910 63 D CB 1.378 42.193 40.800 0.025 0.000 1.199 63 D HN 0.255 nan 8.370 nan 0.000 0.426 64 I N 1.774 122.361 120.570 0.030 0.000 2.322 64 I HA 0.095 4.265 4.170 0.000 0.000 0.292 64 I C 0.283 176.426 176.117 0.043 0.000 1.060 64 I CA -0.589 60.733 61.300 0.036 0.000 1.309 64 I CB 0.650 38.663 38.000 0.023 0.000 1.415 64 I HN 0.032 nan 8.210 nan 0.000 0.492 65 V N 5.009 124.966 119.914 0.072 0.000 2.715 65 V HA 0.631 4.751 4.120 0.000 0.000 0.310 65 V C -0.341 175.808 176.094 0.092 0.000 1.054 65 V CA -0.813 61.541 62.300 0.090 0.000 0.928 65 V CB 2.025 33.921 31.823 0.121 0.000 1.007 65 V HN 0.482 nan 8.190 nan 0.000 0.437 66 I N 5.213 125.810 120.570 0.045 0.000 2.336 66 I HA 0.624 4.794 4.170 0.000 0.000 0.292 66 I C -0.270 175.869 176.117 0.036 0.000 0.991 66 I CA -0.210 61.061 61.300 -0.047 0.000 1.227 66 I CB 1.126 39.089 38.000 -0.063 0.000 1.366 66 I HN 0.825 nan 8.210 nan 0.000 0.466 67 F N 4.175 124.127 119.950 0.003 0.000 2.631 67 F HA 0.532 5.059 4.527 0.000 0.000 0.328 67 F C -0.592 175.211 175.800 0.005 0.000 1.067 67 F CA -1.214 56.788 58.000 0.004 0.000 0.969 67 F CB 1.036 40.037 39.000 0.001 0.000 1.332 67 F HN 0.328 nan 8.300 nan 0.000 0.490 68 N N 1.404 120.289 118.700 0.309 0.000 2.422 68 N HA 0.029 4.769 4.740 0.000 0.000 0.266 68 N C -1.008 174.707 175.510 0.342 0.000 1.007 68 N CA -0.135 53.039 53.050 0.206 0.000 0.941 68 N CB 0.856 39.418 38.487 0.126 0.000 1.115 68 N HN 0.831 nan 8.380 nan 0.000 0.492 69 D N 3.322 123.892 120.400 0.283 0.000 2.767 69 D HA 0.106 4.746 4.640 0.000 0.000 0.231 69 D C 0.682 177.071 176.300 0.149 0.000 1.105 69 D CA -0.052 54.111 54.000 0.273 0.000 1.024 69 D CB -0.208 40.730 40.800 0.229 0.000 1.123 69 D HN 0.679 nan 8.370 nan 0.000 0.470 70 G N 0.081 108.961 108.800 0.132 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 0.625 175.600 174.900 0.125 0.000 1.459 70 G CA -0.257 44.915 45.100 0.121 0.000 1.060 70 G HN 0.376 nan 8.290 nan 0.000 0.546 71 Y N 0.472 120.787 120.300 0.024 0.000 2.243 71 Y HA 0.111 4.661 4.550 0.000 0.000 0.293 71 Y C 2.688 178.591 175.900 0.005 0.000 1.124 71 Y CA 1.773 59.881 58.100 0.014 0.000 1.159 71 Y CB -0.423 38.044 38.460 0.011 0.000 1.008 71 Y HN 0.371 nan 8.280 nan 0.000 0.527 72 G N 0.122 108.921 108.800 -0.001 0.000 2.535 72 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 72 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 72 G C 0.171 174.985 174.900 -0.143 0.000 1.122 72 G CA 0.595 45.645 45.100 -0.083 0.000 0.769 72 G HN 0.150 nan 8.290 nan 0.000 0.549 73 V N 2.047 121.881 119.914 -0.135 0.000 2.427 73 V HA 0.271 4.391 4.120 0.000 0.000 0.268 73 V C -0.146 175.846 176.094 -0.169 0.000 1.046 73 V CA -0.362 61.852 62.300 -0.144 0.000 0.970 73 V CB 1.018 32.782 31.823 -0.099 0.000 1.001 73 V HN 0.122 nan 8.190 nan 0.000 0.476 74 K N 2.763 123.066 120.400 -0.161 0.000 2.221 74 K HA 0.649 4.969 4.320 0.000 0.000 0.243 74 K C -0.348 176.185 176.600 -0.111 0.000 0.968 74 K CA -0.567 55.635 56.287 -0.142 0.000 0.846 74 K CB 2.170 34.587 32.500 -0.138 0.000 1.141 74 K HN 0.532 nan 8.250 nan 0.000 0.434 75 S N 0.805 116.454 115.700 -0.085 0.000 2.503 75 S HA 0.493 4.963 4.470 0.000 0.000 0.301 75 S C -0.995 173.573 174.600 -0.054 0.000 1.087 75 S CA -0.486 57.676 58.200 -0.064 0.000 1.042 75 S CB 0.826 64.000 63.200 -0.043 0.000 1.043 75 S HN 0.419 nan 8.310 nan 0.000 0.489 76 E N 1.660 121.831 120.200 -0.048 0.000 2.446 76 E HA 0.453 4.803 4.350 0.000 0.000 0.276 76 E C -1.535 175.046 176.600 -0.030 0.000 0.969 76 E CA -0.772 55.604 56.400 -0.040 0.000 0.800 76 E CB 1.907 31.580 29.700 -0.046 0.000 1.341 76 E HN 0.479 nan 8.360 nan 0.000 0.460 77 K N 1.190 121.574 120.400 -0.026 0.000 2.483 77 K HA 0.528 4.848 4.320 0.000 0.000 0.256 77 K C -1.281 175.308 176.600 -0.019 0.000 0.961 77 K CA -0.246 56.029 56.287 -0.020 0.000 0.873 77 K CB 0.527 33.017 32.500 -0.016 0.000 1.107 77 K HN 0.290 nan 8.250 nan 0.000 0.432 78 I N 3.957 124.516 120.570 -0.018 0.000 2.439 78 I HA 0.216 4.386 4.170 0.000 0.000 0.285 78 I C -0.418 175.692 176.117 -0.013 0.000 1.021 78 I CA -0.121 61.169 61.300 -0.017 0.000 1.091 78 I CB 1.878 39.866 38.000 -0.020 0.000 1.242 78 I HN 0.769 nan 8.210 nan 0.000 0.439 79 D N 4.723 125.117 120.400 -0.011 0.000 2.983 79 D HA -0.281 4.359 4.640 0.000 0.000 0.225 79 D C 0.286 176.582 176.300 -0.007 0.000 1.174 79 D CA 0.910 54.905 54.000 -0.008 0.000 0.831 79 D CB -0.721 40.075 40.800 -0.008 0.000 1.104 79 D HN 0.880 nan 8.370 nan 0.000 0.421 80 N N -0.283 118.413 118.700 -0.008 0.000 2.815 80 N HA -0.182 4.558 4.740 0.000 0.000 0.249 80 N C -0.803 174.703 175.510 -0.006 0.000 1.114 80 N CA 1.108 54.154 53.050 -0.006 0.000 0.717 80 N CB -0.403 38.081 38.487 -0.005 0.000 1.074 80 N HN 0.410 nan 8.380 nan 0.000 0.555 81 E N 0.561 120.756 120.200 -0.007 0.000 2.199 81 E HA 0.321 4.671 4.350 0.000 0.000 0.269 81 E C -0.502 176.093 176.600 -0.008 0.000 0.899 81 E CA -0.497 55.899 56.400 -0.006 0.000 0.772 81 E CB 0.927 30.623 29.700 -0.006 0.000 1.155 81 E HN 0.009 nan 8.360 nan 0.000 0.408 82 E N 2.087 122.285 120.200 -0.004 0.000 2.104 82 E HA 0.171 4.521 4.350 0.000 0.000 0.278 82 E C -0.602 175.993 176.600 -0.009 0.000 1.127 82 E CA -0.133 56.264 56.400 -0.005 0.000 0.897 82 E CB 0.298 30.000 29.700 0.003 0.000 1.043 82 E HN 0.357 nan 8.360 nan 0.000 0.410 83 V N 1.097 120.998 119.914 -0.022 0.000 3.074 83 V HA 0.714 4.834 4.120 0.000 0.000 0.314 83 V C -0.534 175.524 176.094 -0.059 0.000 1.117 83 V CA -1.105 61.173 62.300 -0.036 0.000 1.014 83 V CB 1.939 33.739 31.823 -0.039 0.000 1.057 83 V HN 0.318 nan 8.190 nan 0.000 0.438 84 L N 2.125 123.292 121.223 -0.092 0.000 2.401 84 L HA 0.695 5.035 4.340 0.000 0.000 0.266 84 L C -0.730 176.044 176.870 -0.159 0.000 0.991 84 L CA -0.193 54.560 54.840 -0.144 0.000 0.818 84 L CB 2.004 43.927 42.059 -0.227 0.000 1.321 84 L HN 0.611 nan 8.230 nan 0.000 0.413 85 I N 4.467 124.944 120.570 -0.155 0.000 2.447 85 I HA 0.607 4.777 4.170 0.000 0.000 0.287 85 I C -0.350 175.675 176.117 -0.153 0.000 1.023 85 I CA -0.288 60.928 61.300 -0.141 0.000 1.083 85 I CB 1.452 39.388 38.000 -0.107 0.000 1.245 85 I HN 0.594 nan 8.210 nan 0.000 0.434 86 M N 3.893 123.401 119.600 -0.153 0.000 2.843 86 M HA 0.636 5.116 4.480 0.000 0.000 0.273 86 M C -0.932 175.317 176.300 -0.085 0.000 1.286 86 M CA -0.557 54.665 55.300 -0.129 0.000 0.807 86 M CB 1.947 34.446 32.600 -0.169 0.000 1.684 86 M HN 0.451 nan 8.290 nan 0.000 0.458 87 S N -0.600 115.070 115.700 -0.051 0.000 2.672 87 S HA 0.283 4.753 4.470 0.000 0.000 0.276 87 S C 0.713 175.306 174.600 -0.011 0.000 1.207 87 S CA -0.050 58.137 58.200 -0.021 0.000 1.002 87 S CB 1.696 64.896 63.200 0.001 0.000 0.998 87 S HN 0.864 nan 8.310 nan 0.000 0.542 88 E N 0.900 121.102 120.200 0.004 0.000 2.171 88 E HA -0.179 4.171 4.350 0.000 0.000 0.197 88 E C 1.731 178.346 176.600 0.024 0.000 0.997 88 E CA 1.582 57.990 56.400 0.014 0.000 0.810 88 E CB -0.381 29.330 29.700 0.019 0.000 0.738 88 E HN 0.796 nan 8.360 nan 0.000 0.467 89 S N 1.134 116.848 115.700 0.025 0.000 2.402 89 S HA -0.175 4.295 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 1.384 59.603 58.200 0.031 0.000 1.003 89 S CB -0.190 63.029 63.200 0.031 0.000 0.813 89 S HN 0.326 nan 8.310 nan 0.000 0.477 90 D N 0.925 121.349 120.400 0.040 0.000 2.347 90 D HA 0.176 4.816 4.640 0.000 0.000 0.215 90 D C 0.382 176.746 176.300 0.108 0.000 0.976 90 D CA 0.342 54.380 54.000 0.064 0.000 0.884 90 D CB 0.011 40.832 40.800 0.035 0.000 0.915 90 D HN 0.412 nan 8.370 nan 0.000 0.526 91 I N 1.332 121.953 120.570 0.086 0.000 2.395 91 I HA 0.075 4.245 4.170 0.000 0.000 0.289 91 I C 1.453 177.622 176.117 0.087 0.000 1.023 91 I CA -0.300 61.070 61.300 0.116 0.000 1.350 91 I CB 1.725 39.775 38.000 0.083 0.000 1.409 91 I HN -0.240 nan 8.210 nan 0.000 0.507 92 L N 5.156 126.433 121.223 0.089 0.000 2.467 92 L HA 0.494 4.834 4.340 0.000 0.000 0.213 92 L C 0.765 177.658 176.870 0.038 0.000 1.053 92 L CA 0.217 55.089 54.840 0.054 0.000 0.847 92 L CB 0.135 42.219 42.059 0.043 0.000 1.075 92 L HN 0.761 nan 8.230 nan 0.000 0.479 93 A N -0.189 122.655 122.820 0.041 0.000 2.557 93 A HA 0.745 5.065 4.320 0.000 0.000 0.292 93 A C -1.608 175.995 177.584 0.032 0.000 1.139 93 A CA -0.436 51.617 52.037 0.028 0.000 0.665 93 A CB 1.364 20.372 19.000 0.014 0.000 1.285 93 A HN -0.025 nan 8.150 nan 0.000 0.433 94 I N 0.019 120.602 120.570 0.022 0.000 2.689 94 I HA 0.473 4.643 4.170 0.000 0.000 0.299 94 I C -0.926 175.199 176.117 0.013 0.000 1.059 94 I CA -1.104 60.209 61.300 0.022 0.000 1.055 94 I CB 2.282 40.295 38.000 0.021 0.000 1.243 94 I HN 0.283 nan 8.210 nan 0.000 0.425 95 V N 4.689 124.610 119.914 0.012 0.000 2.320 95 V HA 0.270 4.390 4.120 0.000 0.000 0.265 95 V C -0.118 175.981 176.094 0.007 0.000 1.048 95 V CA -0.427 61.876 62.300 0.006 0.000 0.865 95 V CB 0.380 32.205 31.823 0.003 0.000 1.043 95 V HN 0.668 nan 8.190 nan 0.000 0.474 96 E N 3.536 123.739 120.200 0.006 0.000 2.179 96 E HA 0.735 5.085 4.350 0.000 0.000 0.275 96 E C 0.411 177.013 176.600 0.004 0.000 0.945 96 E CA -0.073 56.331 56.400 0.006 0.000 0.792 96 E CB 2.085 31.788 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 52.039 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