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 3pyq_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.289 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 3 K N 0.903 121.288 120.400 -0.025 0.000 2.366 3 K HA 0.178 4.498 4.320 0.000 0.000 0.279 3 K C 0.290 176.881 176.600 -0.015 0.000 1.098 3 K CA -0.185 56.081 56.287 -0.036 0.000 1.087 3 K CB 0.140 32.613 32.500 -0.046 0.000 0.901 3 K HN 0.240 nan 8.250 nan 0.000 0.463 4 K N 2.082 122.480 120.400 -0.002 0.000 2.559 4 K HA -0.022 4.299 4.320 0.000 0.000 0.279 4 K C -0.750 175.878 176.600 0.047 0.000 0.967 4 K CA 0.277 56.581 56.287 0.028 0.000 1.000 4 K CB 0.555 33.091 32.500 0.061 0.000 0.890 4 K HN 0.281 nan 8.250 nan 0.000 0.501 5 V N 5.458 125.385 119.914 0.021 0.000 2.760 5 V HA 0.448 4.568 4.120 0.000 0.000 0.309 5 V C -0.901 175.169 176.094 -0.039 0.000 1.077 5 V CA -0.891 61.411 62.300 0.005 0.000 0.910 5 V CB 1.580 33.401 31.823 -0.003 0.000 1.008 5 V HN 0.627 nan 8.190 nan 0.000 0.424 6 L N 3.442 124.612 121.223 -0.089 0.000 2.409 6 L HA 0.625 4.965 4.340 0.000 0.000 0.272 6 L C 0.204 177.003 176.870 -0.119 0.000 0.980 6 L CA -0.642 54.117 54.840 -0.136 0.000 0.826 6 L CB 2.409 44.300 42.059 -0.281 0.000 1.268 6 L HN 0.758 nan 8.230 nan 0.000 0.407 7 T N -0.541 113.965 114.554 -0.079 0.000 2.794 7 T HA 0.711 5.061 4.350 0.000 0.000 0.296 7 T C 0.228 174.887 174.700 -0.068 0.000 0.949 7 T CA -0.411 61.652 62.100 -0.063 0.000 1.101 7 T CB 1.375 70.222 68.868 -0.034 0.000 0.905 7 T HN 0.841 nan 8.240 nan 0.000 0.516 8 G N 1.353 110.108 108.800 -0.074 0.000 2.646 8 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 8 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 8 G C -0.792 174.071 174.900 -0.061 0.000 1.445 8 G CA -0.475 44.585 45.100 -0.066 0.000 0.814 8 G HN 1.334 nan 8.290 nan 0.000 0.495 9 V N -0.776 119.106 119.914 -0.052 0.000 2.532 9 V HA 0.795 4.915 4.120 0.000 0.000 0.295 9 V C 0.508 176.560 176.094 -0.070 0.000 1.041 9 V CA -0.925 61.346 62.300 -0.048 0.000 0.926 9 V CB 1.249 33.051 31.823 -0.035 0.000 0.992 9 V HN 0.686 nan 8.190 nan 0.000 0.457 10 V N 3.760 123.641 119.914 -0.054 0.000 2.963 10 V HA 0.233 4.354 4.120 0.000 0.000 0.306 10 V C 0.970 177.010 176.094 -0.091 0.000 1.077 10 V CA 0.866 63.130 62.300 -0.061 0.000 1.124 10 V CB 1.300 33.113 31.823 -0.017 0.000 0.987 10 V HN 0.982 nan 8.190 nan 0.000 0.487 11 V N 2.206 122.043 119.914 -0.128 0.000 3.623 11 V HA 0.366 4.486 4.120 0.000 0.000 0.283 11 V C 0.017 176.026 176.094 -0.142 0.000 1.643 11 V CA 0.839 63.020 62.300 -0.198 0.000 1.121 11 V CB 0.836 32.378 31.823 -0.469 0.000 0.933 11 V HN 0.919 nan 8.190 nan 0.000 0.420 12 S N 1.428 117.081 115.700 -0.079 0.000 2.461 12 S HA 0.270 4.740 4.470 0.000 0.000 0.245 12 S C -0.395 174.201 174.600 -0.008 0.000 1.039 12 S CA 0.112 58.295 58.200 -0.029 0.000 1.077 12 S CB 0.922 64.107 63.200 -0.025 0.000 1.171 12 S HN 0.589 nan 8.310 nan 0.000 0.433 13 D N 2.910 123.313 120.400 0.005 0.000 2.388 13 D HA 0.152 4.792 4.640 0.000 0.000 0.221 13 D C 0.496 176.806 176.300 0.017 0.000 1.133 13 D CA -0.375 53.633 54.000 0.014 0.000 0.831 13 D CB 0.249 41.061 40.800 0.019 0.000 0.962 13 D HN 0.329 nan 8.370 nan 0.000 0.502 14 K N -0.082 120.329 120.400 0.018 0.000 2.505 14 K HA 0.234 4.554 4.320 0.000 0.000 0.192 14 K C 0.622 177.235 176.600 0.021 0.000 1.025 14 K CA 0.256 56.556 56.287 0.021 0.000 1.086 14 K CB 0.154 32.669 32.500 0.026 0.000 0.840 14 K HN 0.237 nan 8.250 nan 0.000 0.514 15 M N 0.407 120.019 119.600 0.021 0.000 2.705 15 M HA 0.235 4.715 4.480 0.000 0.000 0.311 15 M C -0.625 175.688 176.300 0.021 0.000 1.214 15 M CA -0.733 54.581 55.300 0.024 0.000 0.920 15 M CB 2.011 34.629 32.600 0.029 0.000 1.687 15 M HN -0.046 nan 8.290 nan 0.000 0.481 16 Q N 1.689 121.504 119.800 0.025 0.000 2.307 16 Q HA 0.194 4.534 4.340 0.000 0.000 0.259 16 Q C -0.564 175.449 176.000 0.021 0.000 0.998 16 Q CA -0.063 55.753 55.803 0.022 0.000 0.923 16 Q CB 0.383 29.137 28.738 0.026 0.000 1.196 16 Q HN 0.506 nan 8.270 nan 0.000 0.416 17 K N 0.191 120.588 120.400 -0.005 0.000 3.088 17 K HA -0.174 4.146 4.320 0.000 0.000 0.273 17 K C -0.684 175.879 176.600 -0.061 0.000 1.111 17 K CA 0.842 57.093 56.287 -0.060 0.000 0.803 17 K CB -1.726 30.752 32.500 -0.036 0.000 1.226 17 K HN 0.646 nan 8.250 nan 0.000 0.485 18 T N -0.346 114.204 114.554 -0.006 0.000 2.894 18 T HA 0.616 4.966 4.350 0.000 0.000 0.309 18 T C -0.776 173.936 174.700 0.019 0.000 1.208 18 T CA -0.465 61.650 62.100 0.024 0.000 1.016 18 T CB 2.712 71.616 68.868 0.059 0.000 1.192 18 T HN 0.225 nan 8.240 nan 0.000 0.491 19 V N -1.041 118.885 119.914 0.019 0.000 2.891 19 V HA 0.741 4.861 4.120 0.000 0.000 0.304 19 V C -0.470 175.622 176.094 -0.003 0.000 1.171 19 V CA -0.891 61.412 62.300 0.006 0.000 0.943 19 V CB 1.662 33.486 31.823 0.003 0.000 1.037 19 V HN 0.845 nan 8.190 nan 0.000 0.427 20 T N 3.593 118.135 114.554 -0.019 0.000 2.817 20 T HA 0.642 4.992 4.350 0.000 0.000 0.293 20 T C -0.163 174.495 174.700 -0.071 0.000 0.964 20 T CA -0.218 61.859 62.100 -0.038 0.000 1.085 20 T CB 1.292 70.127 68.868 -0.056 0.000 0.921 20 T HN 0.759 nan 8.240 nan 0.000 0.502 21 V N 4.661 124.543 119.914 -0.053 0.000 2.495 21 V HA 0.465 4.585 4.120 0.000 0.000 0.298 21 V C -0.413 175.654 176.094 -0.044 0.000 1.031 21 V CA -1.008 61.252 62.300 -0.067 0.000 0.871 21 V CB 1.708 33.485 31.823 -0.076 0.000 0.988 21 V HN 0.644 nan 8.190 nan 0.000 0.432 22 L N 7.114 128.286 121.223 -0.085 0.000 2.289 22 L HA 0.778 5.118 4.340 0.000 0.000 0.285 22 L C -0.301 176.564 176.870 -0.008 0.000 1.049 22 L CA -0.066 54.744 54.840 -0.049 0.000 0.804 22 L CB 1.595 43.586 42.059 -0.112 0.000 1.195 22 L HN 0.590 nan 8.230 nan 0.000 0.428 23 V N 1.762 121.703 119.914 0.046 0.000 2.483 23 V HA 0.640 4.760 4.120 0.000 0.000 0.297 23 V C -0.485 175.644 176.094 0.059 0.000 1.027 23 V CA -0.697 61.620 62.300 0.029 0.000 0.855 23 V CB 1.408 33.223 31.823 -0.014 0.000 0.995 23 V HN 0.816 nan 8.190 nan 0.000 0.424 24 E N 4.503 124.730 120.200 0.044 0.000 2.175 24 E HA 0.616 4.966 4.350 0.000 0.000 0.278 24 E C -0.450 176.191 176.600 0.069 0.000 0.969 24 E CA -0.733 55.704 56.400 0.062 0.000 0.796 24 E CB 1.973 31.703 29.700 0.050 0.000 1.104 24 E HN 0.892 nan 8.360 nan 0.000 0.395 25 R N 1.549 122.113 120.500 0.105 0.000 2.778 25 R HA 0.428 4.768 4.340 0.000 0.000 0.277 25 R C -0.724 175.686 176.300 0.184 0.000 0.977 25 R CA -0.959 55.222 56.100 0.134 0.000 0.950 25 R CB 1.323 31.710 30.300 0.146 0.000 1.165 25 R HN 0.446 nan 8.270 nan 0.000 0.474 26 Q N 1.635 121.551 119.800 0.193 0.000 2.397 26 Q HA 0.675 5.015 4.340 0.000 0.000 0.275 26 Q C -1.204 174.963 176.000 0.280 0.000 1.090 26 Q CA -1.060 54.834 55.803 0.151 0.000 0.809 26 Q CB 2.462 31.233 28.738 0.054 0.000 1.362 26 Q HN 0.720 nan 8.270 nan 0.000 0.431 27 F N -3.116 116.853 119.950 0.032 0.000 2.744 27 F HA 0.633 5.160 4.527 0.000 0.000 0.311 27 F C -3.239 172.587 175.800 0.043 0.000 1.144 27 F CA -2.484 55.533 58.000 0.029 0.000 0.938 27 F CB 0.521 39.531 39.000 0.017 0.000 1.292 27 F HN 0.286 nan 8.300 nan 0.000 0.444 28 P HA 0.098 nan 4.420 nan 0.000 0.276 28 P C -0.667 176.715 177.300 0.137 0.000 1.230 28 P CA 0.186 63.345 63.100 0.098 0.000 0.776 28 P CB 0.325 32.102 31.700 0.127 0.000 0.888 29 H N 6.303 125.369 119.070 -0.008 0.000 3.034 29 H HA -0.003 4.553 4.556 0.000 0.000 0.324 29 H C -1.144 174.226 175.328 0.069 0.000 1.015 29 H CA -0.942 55.128 56.048 0.036 0.000 1.429 29 H CB 0.595 30.396 29.762 0.066 0.000 1.429 29 H HN 0.298 nan 8.280 nan 0.000 0.585 30 P HA -0.141 nan 4.420 nan 0.000 0.234 30 P C 0.910 178.199 177.300 -0.018 0.000 1.162 30 P CA 0.777 63.831 63.100 -0.076 0.000 0.759 30 P CB 0.319 31.929 31.700 -0.150 0.000 0.813 31 L N -3.756 117.567 121.223 0.166 0.000 2.718 31 L HA 0.263 4.603 4.340 0.000 0.000 0.247 31 L C 1.505 178.258 176.870 -0.194 0.000 1.028 31 L CA 0.711 55.499 54.840 -0.086 0.000 1.031 31 L CB -0.447 41.389 42.059 -0.370 0.000 1.910 31 L HN -0.301 nan 8.230 nan 0.000 0.526 32 Y N 0.076 120.507 120.300 0.218 0.000 2.458 32 Y HA 0.497 5.047 4.550 0.000 0.000 0.256 32 Y C 1.912 177.821 175.900 0.016 0.000 1.159 32 Y CA 0.282 58.347 58.100 -0.058 0.000 1.261 32 Y CB 0.508 38.752 38.460 -0.360 0.000 1.119 32 Y HN 0.284 nan 8.280 nan 0.000 0.524 33 G N 1.025 109.951 108.800 0.210 0.000 2.382 33 G HA2 -0.432 3.528 3.960 0.000 0.000 0.259 33 G HA3 -0.432 3.528 3.960 0.000 0.000 0.259 33 G C 0.662 175.626 174.900 0.108 0.000 1.009 33 G CA 0.706 45.890 45.100 0.139 0.000 0.625 33 G HN 0.388 nan 8.290 nan 0.000 0.541 34 K N 0.827 121.287 120.400 0.099 0.000 2.518 34 K HA 0.281 4.601 4.320 0.000 0.000 0.276 34 K C 0.615 177.222 176.600 0.011 0.000 0.974 34 K CA 0.127 56.437 56.287 0.039 0.000 0.986 34 K CB 0.332 32.837 32.500 0.008 0.000 0.901 34 K HN 0.185 nan 8.250 nan 0.000 0.497 35 V N 6.824 126.727 119.914 -0.019 0.000 2.397 35 V HA 0.122 4.242 4.120 0.000 0.000 0.262 35 V C 0.529 176.556 176.094 -0.112 0.000 1.047 35 V CA -0.293 61.970 62.300 -0.062 0.000 1.003 35 V CB -0.775 31.032 31.823 -0.027 0.000 1.037 35 V HN 0.583 nan 8.190 nan 0.000 0.480 36 I N 1.657 122.080 120.570 -0.244 0.000 2.664 36 I HA 0.681 4.852 4.170 0.000 0.000 0.308 36 I C -0.197 175.764 176.117 -0.259 0.000 0.984 36 I CA -0.835 60.317 61.300 -0.247 0.000 1.213 36 I CB 1.567 39.393 38.000 -0.290 0.000 1.379 36 I HN 0.502 nan 8.210 nan 0.000 0.501 37 K N 4.179 124.507 120.400 -0.120 0.000 2.559 37 K HA 0.524 4.844 4.320 0.000 0.000 0.249 37 K C -0.981 175.631 176.600 0.019 0.000 0.958 37 K CA -0.605 55.661 56.287 -0.034 0.000 0.901 37 K CB 1.254 33.751 32.500 -0.006 0.000 1.124 37 K HN 0.705 nan 8.250 nan 0.000 0.437 38 R N 0.518 121.067 120.500 0.081 0.000 2.944 38 R HA 0.564 4.904 4.340 0.000 0.000 0.233 38 R C -0.810 175.563 176.300 0.122 0.000 1.346 38 R CA -0.444 55.724 56.100 0.114 0.000 1.082 38 R CB 1.753 32.149 30.300 0.160 0.000 1.434 38 R HN 0.800 nan 8.270 nan 0.000 0.510 39 S N -1.271 114.496 115.700 0.111 0.000 2.636 39 S HA 0.618 5.088 4.470 0.000 0.000 0.268 39 S C -1.587 173.063 174.600 0.083 0.000 1.159 39 S CA -1.016 57.245 58.200 0.103 0.000 0.815 39 S CB 1.975 65.230 63.200 0.092 0.000 1.130 39 S HN 0.459 nan 8.310 nan 0.000 0.471 40 K N 0.092 120.539 120.400 0.079 0.000 2.551 40 K HA 0.426 4.746 4.320 0.000 0.000 0.269 40 K C -1.852 174.717 176.600 -0.051 0.000 0.949 40 K CA -0.678 55.595 56.287 -0.023 0.000 0.849 40 K CB 1.920 34.345 32.500 -0.124 0.000 1.411 40 K HN 0.756 nan 8.250 nan 0.000 0.432 41 K N 2.533 122.831 120.400 -0.170 0.000 2.185 41 K HA 0.323 4.643 4.320 0.000 0.000 0.269 41 K C -1.240 175.175 176.600 -0.308 0.000 0.987 41 K CA -0.604 55.605 56.287 -0.131 0.000 0.865 41 K CB 0.915 33.370 32.500 -0.076 0.000 1.090 41 K HN 0.326 nan 8.250 nan 0.000 0.450 42 Y N 1.408 121.618 120.300 -0.149 0.000 2.485 42 Y HA 0.336 4.886 4.550 0.000 0.000 0.345 42 Y C -0.425 175.411 175.900 -0.108 0.000 0.998 42 Y CA -1.208 56.783 58.100 -0.181 0.000 1.059 42 Y CB 1.171 39.375 38.460 -0.427 0.000 1.234 42 Y HN 0.276 nan 8.280 nan 0.000 0.461 43 L N 2.985 124.274 121.223 0.109 0.000 2.264 43 L HA 0.684 5.024 4.340 0.000 0.000 0.289 43 L C 0.028 176.986 176.870 0.146 0.000 1.044 43 L CA -0.343 54.555 54.840 0.097 0.000 0.807 43 L CB 0.796 42.907 42.059 0.087 0.000 1.192 43 L HN 0.756 nan 8.230 nan 0.000 0.425 44 A N 2.201 125.080 122.820 0.099 0.000 2.330 44 A HA 0.504 4.825 4.320 0.000 0.000 0.327 44 A C -0.843 176.812 177.584 0.118 0.000 1.155 44 A CA -0.590 51.516 52.037 0.115 0.000 0.803 44 A CB 0.261 19.275 19.000 0.023 0.000 1.208 44 A HN 0.743 nan 8.150 nan 0.000 0.477 45 H N 1.202 120.307 119.070 0.058 0.000 2.899 45 H HA 0.406 4.962 4.556 0.000 0.000 0.303 45 H C -1.092 174.261 175.328 0.042 0.000 1.042 45 H CA 0.703 56.779 56.048 0.046 0.000 1.479 45 H CB 0.696 30.485 29.762 0.044 0.000 1.493 45 H HN 0.525 nan 8.280 nan 0.000 0.534 46 D N 6.930 127.097 120.400 -0.388 0.000 2.405 46 D HA 0.172 4.812 4.640 0.000 0.000 0.264 46 D C -2.035 174.093 176.300 -0.287 0.000 1.240 46 D CA -2.037 51.831 54.000 -0.220 0.000 0.893 46 D CB 1.128 41.926 40.800 -0.003 0.000 1.198 46 D HN 0.380 nan 8.370 nan 0.000 0.514 47 P HA -0.099 nan 4.420 nan 0.000 0.222 47 P C 0.655 177.914 177.300 -0.068 0.000 1.147 47 P CA 0.911 63.886 63.100 -0.209 0.000 0.790 47 P CB 0.599 32.256 31.700 -0.071 0.000 0.780 48 E N -0.145 120.034 120.200 -0.036 0.000 2.250 48 E HA -0.036 4.314 4.350 0.000 0.000 0.192 48 E C 0.382 176.969 176.600 -0.022 0.000 0.986 48 E CA -0.014 56.375 56.400 -0.018 0.000 0.849 48 E CB -0.207 29.485 29.700 -0.013 0.000 0.797 48 E HN 0.218 nan 8.360 nan 0.000 0.482 49 E N -0.194 120.005 120.200 -0.001 0.000 3.286 49 E HA -0.294 4.056 4.350 0.000 0.000 0.292 49 E C 0.978 177.570 176.600 -0.013 0.000 0.928 49 E CA 0.927 57.333 56.400 0.010 0.000 0.982 49 E CB -1.128 28.568 29.700 -0.007 0.000 1.500 49 E HN 0.385 nan 8.360 nan 0.000 0.441 50 K N -0.284 120.071 120.400 -0.075 0.000 2.288 50 K HA -0.103 4.217 4.320 0.000 0.000 0.201 50 K C 0.298 176.723 176.600 -0.291 0.000 1.048 50 K CA 1.052 57.202 56.287 -0.228 0.000 0.956 50 K CB -0.081 32.195 32.500 -0.372 0.000 0.746 50 K HN 0.161 nan 8.250 nan 0.000 0.461 51 Y N 3.894 124.180 120.300 -0.024 0.000 2.504 51 Y HA 0.119 4.670 4.550 0.000 0.000 0.351 51 Y C 0.618 176.506 175.900 -0.020 0.000 0.988 51 Y CA -1.025 57.063 58.100 -0.021 0.000 1.239 51 Y CB 0.608 39.055 38.460 -0.021 0.000 1.128 51 Y HN 0.019 nan 8.280 nan 0.000 0.525 52 K N 2.377 122.826 120.400 0.082 0.000 2.488 52 K HA 0.365 4.685 4.320 0.000 0.000 0.255 52 K C -0.416 176.213 176.600 0.048 0.000 1.036 52 K CA -0.875 55.440 56.287 0.047 0.000 0.990 52 K CB 0.649 33.158 32.500 0.016 0.000 1.304 52 K HN 0.544 nan 8.250 nan 0.000 0.505 53 L N 0.225 121.463 121.223 0.026 0.000 2.456 53 L HA 0.212 4.552 4.340 0.000 0.000 0.272 53 L C 1.089 177.968 176.870 0.015 0.000 1.189 53 L CA 2.173 57.022 54.840 0.015 0.000 0.846 53 L CB -0.131 41.935 42.059 0.012 0.000 1.111 53 L HN 1.018 nan 8.230 nan 0.000 0.475 54 G N 2.321 111.124 108.800 0.005 0.000 2.184 54 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 54 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 54 G C 0.040 174.948 174.900 0.014 0.000 0.975 54 G CA 0.324 45.427 45.100 0.005 0.000 0.642 54 G HN 0.724 nan 8.290 nan 0.000 0.536 55 D N 0.802 121.220 120.400 0.029 0.000 2.338 55 D HA 0.424 5.064 4.640 0.000 0.000 0.255 55 D C 0.762 177.082 176.300 0.033 0.000 1.237 55 D CA -0.135 53.896 54.000 0.051 0.000 0.883 55 D CB 1.422 42.289 40.800 0.112 0.000 1.087 55 D HN 0.177 nan 8.370 nan 0.000 0.485 56 V N 3.965 123.893 119.914 0.023 0.000 2.450 56 V HA 0.160 4.280 4.120 0.000 0.000 0.281 56 V C 0.751 176.848 176.094 0.007 0.000 1.019 56 V CA -0.082 62.220 62.300 0.004 0.000 1.062 56 V CB 0.089 31.915 31.823 0.005 0.000 0.979 56 V HN 0.362 nan 8.190 nan 0.000 0.477 57 V N 2.302 122.197 119.914 -0.031 0.000 3.155 57 V HA 0.735 4.855 4.120 0.000 0.000 0.313 57 V C -0.550 175.492 176.094 -0.087 0.000 1.162 57 V CA -1.078 61.184 62.300 -0.064 0.000 1.048 57 V CB 2.306 34.028 31.823 -0.169 0.000 1.092 57 V HN 0.710 nan 8.190 nan 0.000 0.447 58 E N 0.554 120.695 120.200 -0.098 0.000 2.195 58 E HA 0.737 5.087 4.350 0.000 0.000 0.271 58 E C -1.559 174.978 176.600 -0.106 0.000 0.923 58 E CA -0.632 55.717 56.400 -0.086 0.000 0.790 58 E CB 2.278 31.950 29.700 -0.047 0.000 1.155 58 E HN 0.594 nan 8.360 nan 0.000 0.402 59 I N 2.007 122.522 120.570 -0.091 0.000 2.892 59 I HA 0.509 4.679 4.170 0.000 0.000 0.306 59 I C -0.641 175.513 176.117 0.060 0.000 1.078 59 I CA -0.744 60.529 61.300 -0.044 0.000 1.032 59 I CB 1.864 39.783 38.000 -0.135 0.000 1.229 59 I HN 0.466 nan 8.210 nan 0.000 0.435 60 I N 2.033 122.714 120.570 0.185 0.000 2.619 60 I HA 0.340 4.510 4.170 0.000 0.000 0.292 60 I C -0.379 175.768 176.117 0.051 0.000 1.100 60 I CA -0.570 60.813 61.300 0.138 0.000 1.043 60 I CB 1.762 39.781 38.000 0.031 0.000 1.239 60 I HN 0.732 nan 8.210 nan 0.000 0.420 61 E N 5.284 125.397 120.200 -0.145 0.000 2.493 61 E HA 0.150 4.500 4.350 0.000 0.000 0.255 61 E C -1.170 175.185 176.600 -0.408 0.000 0.999 61 E CA 0.443 56.459 56.400 -0.640 0.000 0.934 61 E CB 0.569 30.068 29.700 -0.336 0.000 0.940 61 E HN 0.616 nan 8.360 nan 0.000 0.473 62 S N 3.581 118.993 115.700 -0.481 0.000 2.720 62 S HA 0.354 4.824 4.470 0.000 0.000 0.287 62 S C -0.717 173.762 174.600 -0.202 0.000 1.168 62 S CA -0.953 57.103 58.200 -0.240 0.000 0.832 62 S CB 1.322 64.438 63.200 -0.141 0.000 1.166 62 S HN 0.631 nan 8.310 nan 0.000 0.493 63 R N 1.398 121.821 120.500 -0.130 0.000 2.638 63 R HA 0.073 4.413 4.340 0.000 0.000 0.268 63 R C -2.644 173.594 176.300 -0.103 0.000 1.006 63 R CA -0.754 55.282 56.100 -0.105 0.000 1.088 63 R CB -0.306 29.943 30.300 -0.085 0.000 0.950 63 R HN 0.207 nan 8.270 nan 0.000 0.419 64 P HA -0.051 nan 4.420 nan 0.000 0.261 64 P C 0.225 177.488 177.300 -0.062 0.000 1.203 64 P CA 0.100 63.165 63.100 -0.059 0.000 0.767 64 P CB 0.358 32.033 31.700 -0.043 0.000 0.785 65 I N 1.018 121.555 120.570 -0.055 0.000 2.628 65 I HA 0.028 4.198 4.170 0.000 0.000 0.255 65 I C 1.263 177.360 176.117 -0.034 0.000 1.119 65 I CA 1.165 62.415 61.300 -0.083 0.000 1.448 65 I CB -0.907 37.028 38.000 -0.109 0.000 1.133 65 I HN 0.362 nan 8.210 nan 0.000 0.438 66 S N -0.405 115.297 115.700 0.003 0.000 2.776 66 S HA 0.340 4.811 4.470 0.000 0.000 0.292 66 S C 0.681 175.295 174.600 0.023 0.000 1.187 66 S CA -0.643 57.567 58.200 0.017 0.000 0.834 66 S CB 2.591 65.812 63.200 0.035 0.000 1.199 66 S HN 0.071 nan 8.310 nan 0.000 0.514 67 K N 0.714 121.127 120.400 0.023 0.000 2.000 67 K HA -0.113 4.207 4.320 0.000 0.000 0.218 67 K C 1.171 177.790 176.600 0.031 0.000 1.053 67 K CA 1.603 57.903 56.287 0.021 0.000 0.946 67 K CB -0.205 32.306 32.500 0.019 0.000 0.723 67 K HN 0.594 nan 8.250 nan 0.000 0.446 68 R N 0.642 121.166 120.500 0.038 0.000 3.463 68 R HA 0.122 4.462 4.340 0.000 0.000 0.303 68 R C -1.318 175.029 176.300 0.077 0.000 1.370 68 R CA -0.157 55.971 56.100 0.047 0.000 1.524 68 R CB 0.107 30.424 30.300 0.028 0.000 1.389 68 R HN 0.054 nan 8.270 nan 0.000 0.640 69 K N 1.567 122.029 120.400 0.102 0.000 2.618 69 K HA 0.169 4.489 4.320 0.000 0.000 0.322 69 K C -1.204 175.483 176.600 0.146 0.000 1.267 69 K CA -0.576 55.801 56.287 0.150 0.000 1.083 69 K CB 0.758 33.328 32.500 0.118 0.000 1.386 69 K HN 0.132 nan 8.250 nan 0.000 0.509 70 R N 2.978 123.617 120.500 0.232 0.000 2.834 70 R HA 0.395 4.735 4.340 0.000 0.000 0.362 70 R C -1.479 174.733 176.300 -0.147 0.000 1.147 70 R CA -0.095 56.028 56.100 0.040 0.000 1.125 70 R CB 0.167 30.443 30.300 -0.041 0.000 1.361 70 R HN 0.328 nan 8.270 nan 0.000 0.598 71 F N -1.152 118.825 119.950 0.045 0.000 2.645 71 F HA 0.579 5.106 4.527 0.000 0.000 0.310 71 F C 0.118 175.938 175.800 0.034 0.000 1.102 71 F CA -0.919 57.095 58.000 0.023 0.000 0.952 71 F CB 1.899 40.907 39.000 0.014 0.000 1.326 71 F HN -0.249 nan 8.300 nan 0.000 0.456 72 R N 0.530 121.151 120.500 0.201 0.000 2.837 72 R HA 0.751 5.091 4.340 0.000 0.000 0.271 72 R C -1.583 174.745 176.300 0.047 0.000 0.993 72 R CA -1.209 54.969 56.100 0.130 0.000 0.931 72 R CB 2.413 32.777 30.300 0.106 0.000 1.206 72 R HN 0.332 nan 8.270 nan 0.000 0.474 73 V N 2.643 122.532 119.914 -0.041 0.000 2.924 73 V HA 0.042 4.162 4.120 0.000 0.000 0.305 73 V C 0.878 176.897 176.094 -0.126 0.000 1.073 73 V CA -0.140 62.034 62.300 -0.210 0.000 1.098 73 V CB 1.049 32.551 31.823 -0.534 0.000 1.000 73 V HN 0.629 nan 8.190 nan 0.000 0.484 74 L N 2.542 123.677 121.223 -0.146 0.000 2.541 74 L HA 0.441 4.781 4.340 0.000 0.000 0.187 74 L C 0.627 177.513 176.870 0.026 0.000 1.098 74 L CA 1.036 55.854 54.840 -0.036 0.000 0.846 74 L CB 0.504 42.548 42.059 -0.025 0.000 1.151 74 L HN 1.007 nan 8.230 nan 0.000 0.492 75 R N -0.717 119.790 120.500 0.012 0.000 2.728 75 R HA 0.330 4.670 4.340 0.000 0.000 0.259 75 R C -1.387 175.020 176.300 0.177 0.000 1.057 75 R CA -0.808 55.392 56.100 0.168 0.000 0.908 75 R CB 0.815 31.180 30.300 0.107 0.000 1.259 75 R HN -0.044 nan 8.270 nan 0.000 0.472 76 L N 1.685 123.111 121.223 0.339 0.000 2.482 76 L HA 0.215 4.556 4.340 0.000 0.000 0.273 76 L C -0.016 176.915 176.870 0.102 0.000 1.228 76 L CA 0.492 55.471 54.840 0.232 0.000 0.827 76 L CB 1.454 43.630 42.059 0.195 0.000 1.099 76 L HN 0.704 nan 8.230 nan 0.000 0.494 77 V N 0.719 120.673 119.914 0.068 0.000 3.250 77 V HA 0.289 4.409 4.120 0.000 0.000 0.240 77 V C -0.327 175.785 176.094 0.030 0.000 1.275 77 V CA 0.671 62.993 62.300 0.038 0.000 1.206 77 V CB -0.044 31.792 31.823 0.021 0.000 0.976 77 V HN 0.936 nan 8.190 nan 0.000 0.467 78 E N -1.272 118.948 120.200 0.033 0.000 2.388 78 E HA 0.349 4.699 4.350 0.000 0.000 0.282 78 E C -0.029 176.587 176.600 0.026 0.000 1.026 78 E CA 0.230 56.645 56.400 0.024 0.000 0.820 78 E CB 1.529 31.239 29.700 0.016 0.000 1.226 78 E HN -0.165 nan 8.360 nan 0.000 0.432 79 S N 2.046 117.757 115.700 0.019 0.000 2.303 79 S HA 0.145 4.615 4.470 0.000 0.000 0.207 79 S C 1.125 175.733 174.600 0.014 0.000 1.025 79 S CA 0.881 59.091 58.200 0.017 0.000 0.953 79 S CB -0.712 62.493 63.200 0.008 0.000 0.932 79 S HN 0.699 nan 8.310 nan 0.000 0.472 80 G N 1.682 110.488 108.800 0.010 0.000 2.327 80 G HA2 0.312 4.272 3.960 0.000 0.000 0.278 80 G HA3 0.312 4.272 3.960 0.000 0.000 0.278 80 G C 0.115 175.020 174.900 0.009 0.000 1.145 80 G CA -0.214 44.891 45.100 0.008 0.000 1.097 80 G HN 0.443 nan 8.290 nan 0.000 0.430 81 R N 2.881 123.387 120.500 0.010 0.000 2.490 81 R HA 0.039 4.379 4.340 0.000 0.000 0.410 81 R C 1.091 177.398 176.300 0.011 0.000 0.876 81 R CA -0.496 55.609 56.100 0.010 0.000 1.061 81 R CB 0.090 30.396 30.300 0.009 0.000 1.553 81 R HN 0.491 nan 8.270 nan 0.000 0.593 82 M N 0.928 120.535 119.600 0.012 0.000 2.296 82 M HA -0.107 4.374 4.480 0.000 0.000 0.265 82 M C 1.605 177.916 176.300 0.018 0.000 1.064 82 M CA 1.451 56.760 55.300 0.015 0.000 1.109 82 M CB -0.765 31.843 32.600 0.014 0.000 1.396 82 M HN 0.150 nan 8.290 nan 0.000 0.430 83 D N 0.467 120.876 120.400 0.015 0.000 2.182 83 D HA -0.194 4.446 4.640 0.000 0.000 0.201 83 D C 2.008 178.321 176.300 0.021 0.000 0.986 83 D CA 1.223 55.232 54.000 0.015 0.000 0.847 83 D CB -0.733 40.074 40.800 0.011 0.000 0.942 83 D HN 0.375 nan 8.370 nan 0.000 0.467 84 L N 0.436 121.673 121.223 0.022 0.000 2.131 84 L HA -0.080 4.260 4.340 0.000 0.000 0.206 84 L C 2.840 179.739 176.870 0.049 0.000 1.087 84 L CA 0.418 55.276 54.840 0.029 0.000 0.767 84 L CB -0.288 41.782 42.059 0.019 0.000 0.917 84 L HN -0.079 nan 8.230 nan 0.000 0.441 85 V N -0.206 119.734 119.914 0.043 0.000 2.594 85 V HA -0.217 3.903 4.120 0.000 0.000 0.253 85 V C 2.530 178.688 176.094 0.107 0.000 1.069 85 V CA 1.402 63.744 62.300 0.070 0.000 1.082 85 V CB -0.523 31.325 31.823 0.042 0.000 0.680 85 V HN 0.426 nan 8.190 nan 0.000 0.469 86 E N 0.362 120.599 120.200 0.061 0.000 2.023 86 E HA -0.207 4.143 4.350 0.000 0.000 0.196 86 E C 2.276 178.898 176.600 0.036 0.000 1.003 86 E CA 1.084 57.508 56.400 0.041 0.000 0.809 86 E CB -0.390 29.321 29.700 0.019 0.000 0.755 86 E HN 0.477 nan 8.360 nan 0.000 0.449 87 K N 0.465 120.889 120.400 0.041 0.000 2.127 87 K HA -0.201 4.119 4.320 0.000 0.000 0.208 87 K C 2.163 178.781 176.600 0.031 0.000 1.047 87 K CA 1.155 57.458 56.287 0.026 0.000 0.927 87 K CB -0.729 31.793 32.500 0.036 0.000 0.716 87 K HN 0.294 nan 8.250 nan 0.000 0.450 88 Y N 1.431 121.708 120.300 -0.037 0.000 2.153 88 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 88 Y C 2.107 177.968 175.900 -0.065 0.000 1.127 88 Y CA 1.218 59.292 58.100 -0.044 0.000 1.131 88 Y CB -0.308 38.139 38.460 -0.022 0.000 0.995 88 Y HN -0.117 nan 8.280 nan 0.000 0.505 89 L N -0.220 120.999 121.223 -0.007 0.000 2.083 89 L HA -0.224 4.116 4.340 0.000 0.000 0.209 89 L C 2.222 178.990 176.870 -0.170 0.000 1.083 89 L CA 0.662 55.444 54.840 -0.096 0.000 0.752 89 L CB -0.581 41.502 42.059 0.040 0.000 0.899 89 L HN 0.306 nan 8.230 nan 0.000 0.433 90 I N -0.137 120.354 120.570 -0.131 0.000 2.252 90 I HA -0.243 3.927 4.170 0.000 0.000 0.245 90 I C 2.671 178.649 176.117 -0.231 0.000 1.102 90 I CA 1.339 62.556 61.300 -0.137 0.000 1.385 90 I CB -1.082 36.865 38.000 -0.088 0.000 1.064 90 I HN 0.301 nan 8.210 nan 0.000 0.414 91 R N 0.551 120.867 120.500 -0.306 0.000 2.091 91 R HA -0.159 4.182 4.340 0.000 0.000 0.238 91 R C 2.492 178.343 176.300 -0.748 0.000 1.136 91 R CA 1.236 57.054 56.100 -0.470 0.000 0.959 91 R CB 0.020 30.059 30.300 -0.434 0.000 0.856 91 R HN 0.212 nan 8.270 nan 0.000 0.437 92 R N 0.553 120.672 120.500 -0.635 0.000 2.083 92 R HA -0.149 4.191 4.340 0.000 0.000 0.237 92 R C 2.206 178.329 176.300 -0.295 0.000 1.137 92 R CA 1.584 57.381 56.100 -0.504 0.000 0.951 92 R CB -0.729 29.356 30.300 -0.358 0.000 0.851 92 R HN 0.490 nan 8.270 nan 0.000 0.434 93 Q N 0.400 120.068 119.800 -0.219 0.000 2.135 93 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 93 Q C 1.688 177.628 176.000 -0.098 0.000 0.981 93 Q CA 1.333 57.065 55.803 -0.118 0.000 0.856 93 Q CB -0.160 28.523 28.738 -0.092 0.000 0.902 93 Q HN 0.330 nan 8.270 nan 0.000 0.425 94 N N -0.045 118.556 118.700 -0.166 0.000 2.188 94 N HA -0.140 4.600 4.740 0.000 0.000 0.184 94 N C 1.406 176.933 175.510 0.027 0.000 1.018 94 N CA 1.139 54.131 53.050 -0.096 0.000 0.858 94 N CB -0.376 38.026 38.487 -0.141 0.000 0.989 94 N HN 0.440 nan 8.380 nan 0.000 0.426 95 Y N 1.065 121.335 120.300 -0.050 0.000 2.207 95 Y HA -0.190 4.361 4.550 0.000 0.000 0.287 95 Y C 2.614 178.496 175.900 -0.032 0.000 1.156 95 Y CA 0.562 58.637 58.100 -0.042 0.000 1.182 95 Y CB 0.007 38.436 38.460 -0.051 0.000 0.979 95 Y HN 0.144 nan 8.280 nan 0.000 0.521 96 Q N 1.036 120.911 119.800 0.125 0.000 2.226 96 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 96 Q C 1.205 177.231 176.000 0.044 0.000 0.975 96 Q CA 1.664 57.505 55.803 0.063 0.000 0.866 96 Q CB -0.184 28.573 28.738 0.032 0.000 0.915 96 Q HN 0.417 nan 8.270 nan 0.000 0.440 97 S N -0.808 114.919 115.700 0.045 0.000 2.519 97 S HA 0.339 4.809 4.470 0.000 0.000 0.245 97 S C 0.990 175.611 174.600 0.036 0.000 1.152 97 S CA -0.499 57.719 58.200 0.029 0.000 1.175 97 S CB 0.127 63.336 63.200 0.015 0.000 0.829 97 S HN 0.341 nan 8.310 nan 0.000 0.472 98 L N 0.131 121.380 121.223 0.043 0.000 2.885 98 L HA 0.212 4.552 4.340 0.000 0.000 0.251 98 L C 1.382 178.260 176.870 0.013 0.000 1.071 98 L CA 0.173 55.033 54.840 0.033 0.000 0.956 98 L CB -0.250 41.840 42.059 0.052 0.000 1.483 98 L HN 0.445 nan 8.230 nan 0.000 0.525 99 S N 0.286 115.992 115.700 0.010 0.000 2.549 99 S HA 0.354 4.824 4.470 0.000 0.000 0.260 99 S C 0.127 174.727 174.600 0.001 0.000 1.217 99 S CA -0.515 57.684 58.200 -0.001 0.000 1.001 99 S CB 0.674 63.871 63.200 -0.004 0.000 1.059 99 S HN -0.023 nan 8.310 nan 0.000 0.537 100 K N 0.000 120.399 120.400 -0.001 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 100 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543