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 1hr0_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.100 63.100 0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 1.650 122.050 120.400 0.000 0.000 2.419 3 K HA 0.109 4.429 4.320 -0.000 0.000 0.282 3 K C 0.475 177.093 176.600 0.031 0.000 1.056 3 K CA -0.203 56.085 56.287 0.002 0.000 1.035 3 K CB 0.520 33.013 32.500 -0.010 0.000 0.921 3 K HN 0.264 nan 8.250 nan 0.000 0.472 4 K N 2.467 122.900 120.400 0.055 0.000 2.530 4 K HA -0.043 4.277 4.320 -0.000 0.000 0.280 4 K C -0.847 175.811 176.600 0.096 0.000 1.004 4 K CA 0.265 56.598 56.287 0.077 0.000 1.071 4 K CB 0.392 32.964 32.500 0.121 0.000 0.876 4 K HN 0.256 nan 8.250 nan 0.000 0.487 5 V N 6.368 126.297 119.914 0.024 0.000 2.555 5 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 5 V C -0.037 176.002 176.094 -0.092 0.000 1.038 5 V CA -0.881 61.412 62.300 -0.012 0.000 0.887 5 V CB 1.264 33.080 31.823 -0.012 0.000 0.991 5 V HN 0.653 nan 8.190 nan 0.000 0.434 6 L N 2.471 123.584 121.223 -0.184 0.000 2.277 6 L HA 0.808 5.148 4.340 -0.000 0.000 0.254 6 L C -0.353 176.398 176.870 -0.199 0.000 1.044 6 L CA -0.581 54.114 54.840 -0.242 0.000 0.842 6 L CB 2.836 44.611 42.059 -0.474 0.000 1.422 6 L HN 0.578 nan 8.230 nan 0.000 0.422 7 T N -0.297 114.160 114.554 -0.161 0.000 2.893 7 T HA 0.796 5.146 4.350 -0.000 0.000 0.293 7 T C -0.307 174.330 174.700 -0.105 0.000 1.027 7 T CA -0.563 61.465 62.100 -0.119 0.000 0.988 7 T CB 2.220 71.045 68.868 -0.072 0.000 1.043 7 T HN 0.942 nan 8.240 nan 0.000 0.461 8 G N 0.394 109.136 108.800 -0.097 0.000 2.489 8 G HA2 0.561 4.521 3.960 -0.000 0.000 0.305 8 G HA3 0.561 4.521 3.960 -0.000 0.000 0.305 8 G C -1.855 173.002 174.900 -0.072 0.000 1.311 8 G CA -0.566 44.489 45.100 -0.075 0.000 0.813 8 G HN 0.721 nan 8.290 nan 0.000 0.480 9 V N 0.042 119.914 119.914 -0.071 0.000 2.547 9 V HA 0.498 4.618 4.120 -0.000 0.000 0.299 9 V C 0.284 176.322 176.094 -0.095 0.000 1.040 9 V CA -0.760 61.499 62.300 -0.068 0.000 0.913 9 V CB 1.736 33.524 31.823 -0.058 0.000 0.992 9 V HN 0.589 nan 8.190 nan 0.000 0.449 10 V N 5.260 125.131 119.914 -0.072 0.000 2.352 10 V HA 0.038 4.158 4.120 -0.000 0.000 0.253 10 V C 1.143 177.181 176.094 -0.093 0.000 1.083 10 V CA 0.495 62.751 62.300 -0.073 0.000 0.993 10 V CB 0.885 32.694 31.823 -0.023 0.000 1.111 10 V HN 0.860 nan 8.190 nan 0.000 0.490 11 V N 1.858 121.661 119.914 -0.185 0.000 3.235 11 V HA 0.225 4.345 4.120 -0.000 0.000 0.259 11 V C 0.871 176.889 176.094 -0.127 0.000 1.133 11 V CA 0.977 63.133 62.300 -0.240 0.000 1.128 11 V CB 0.631 32.018 31.823 -0.726 0.000 0.757 11 V HN 0.640 nan 8.190 nan 0.000 0.469 12 S N -0.239 115.405 115.700 -0.093 0.000 2.557 12 S HA 0.552 5.022 4.470 -0.000 0.000 0.291 12 S C -0.215 174.386 174.600 0.001 0.000 1.116 12 S CA -0.238 57.950 58.200 -0.019 0.000 0.992 12 S CB 1.862 65.058 63.200 -0.007 0.000 1.028 12 S HN 0.467 nan 8.310 nan 0.000 0.484 13 D N 2.672 123.084 120.400 0.019 0.000 2.500 13 D HA 0.242 4.882 4.640 -0.000 0.000 0.217 13 D C 0.902 177.220 176.300 0.030 0.000 1.159 13 D CA 0.162 54.178 54.000 0.027 0.000 0.828 13 D CB 0.376 41.192 40.800 0.027 0.000 1.039 13 D HN 0.605 nan 8.370 nan 0.000 0.512 14 K N -0.234 120.184 120.400 0.031 0.000 2.519 14 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 14 K C 0.968 177.588 176.600 0.033 0.000 1.041 14 K CA 0.556 56.862 56.287 0.031 0.000 0.954 14 K CB 0.252 32.772 32.500 0.033 0.000 0.774 14 K HN 0.235 nan 8.250 nan 0.000 0.480 15 M N 0.192 119.814 119.600 0.037 0.000 2.649 15 M HA 0.168 4.648 4.480 -0.000 0.000 0.294 15 M C -0.319 176.007 176.300 0.044 0.000 1.206 15 M CA -0.602 54.723 55.300 0.042 0.000 0.928 15 M CB 1.476 34.106 32.600 0.050 0.000 1.571 15 M HN -0.137 nan 8.290 nan 0.000 0.501 16 Q N 0.870 120.699 119.800 0.049 0.000 2.303 16 Q HA 0.258 4.598 4.340 -0.000 0.000 0.257 16 Q C -0.605 175.438 176.000 0.071 0.000 0.941 16 Q CA -0.254 55.579 55.803 0.050 0.000 0.931 16 Q CB 0.925 29.690 28.738 0.045 0.000 1.215 16 Q HN 0.495 nan 8.270 nan 0.000 0.437 17 K N 0.034 120.468 120.400 0.058 0.000 3.274 17 K HA -0.166 4.154 4.320 -0.000 0.000 0.300 17 K C -0.732 175.928 176.600 0.100 0.000 1.230 17 K CA 0.998 57.318 56.287 0.054 0.000 0.884 17 K CB -1.584 30.990 32.500 0.123 0.000 1.242 17 K HN 0.651 nan 8.250 nan 0.000 0.467 18 T N -0.071 114.542 114.554 0.098 0.000 2.909 18 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 18 T C -0.347 174.396 174.700 0.072 0.000 1.073 18 T CA -0.529 61.639 62.100 0.115 0.000 0.999 18 T CB 2.651 71.591 68.868 0.120 0.000 1.098 18 T HN 0.156 nan 8.240 nan 0.000 0.477 19 V N -0.800 119.150 119.914 0.061 0.000 3.040 19 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 19 V C -0.522 175.582 176.094 0.016 0.000 1.115 19 V CA -0.894 61.425 62.300 0.031 0.000 0.998 19 V CB 2.021 33.855 31.823 0.017 0.000 1.042 19 V HN 0.840 nan 8.190 nan 0.000 0.433 20 T N 2.693 117.239 114.554 -0.013 0.000 2.753 20 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 20 T C -0.241 174.411 174.700 -0.079 0.000 0.981 20 T CA -0.218 61.859 62.100 -0.038 0.000 0.956 20 T CB 0.995 69.822 68.868 -0.068 0.000 0.936 20 T HN 0.695 nan 8.240 nan 0.000 0.463 21 V N 4.832 124.717 119.914 -0.049 0.000 2.439 21 V HA 0.366 4.486 4.120 -0.000 0.000 0.282 21 V C -0.101 175.960 176.094 -0.054 0.000 1.039 21 V CA -0.904 61.354 62.300 -0.071 0.000 0.913 21 V CB 1.459 33.231 31.823 -0.085 0.000 0.983 21 V HN 0.612 nan 8.190 nan 0.000 0.460 22 L N 7.242 128.405 121.223 -0.100 0.000 2.314 22 L HA 0.462 4.802 4.340 -0.000 0.000 0.275 22 L C -0.162 176.693 176.870 -0.024 0.000 1.068 22 L CA 0.060 54.847 54.840 -0.088 0.000 0.894 22 L CB 0.916 42.865 42.059 -0.183 0.000 1.275 22 L HN 0.448 nan 8.230 nan 0.000 0.432 23 V N 4.548 124.490 119.914 0.047 0.000 2.455 23 V HA 0.208 4.328 4.120 -0.000 0.000 0.273 23 V C 0.539 176.668 176.094 0.058 0.000 1.045 23 V CA -0.398 61.928 62.300 0.044 0.000 0.976 23 V CB 0.970 32.844 31.823 0.085 0.000 0.993 23 V HN 0.704 nan 8.190 nan 0.000 0.475 24 E N 5.288 125.508 120.200 0.033 0.000 2.197 24 E HA 0.498 4.848 4.350 -0.000 0.000 0.281 24 E C -0.177 176.460 176.600 0.061 0.000 0.995 24 E CA -0.714 55.715 56.400 0.048 0.000 0.808 24 E CB 1.119 30.839 29.700 0.032 0.000 1.093 24 E HN 0.660 nan 8.360 nan 0.000 0.394 25 R N 3.180 123.737 120.500 0.096 0.000 2.832 25 R HA 0.369 4.709 4.340 -0.000 0.000 0.271 25 R C -1.085 175.308 176.300 0.154 0.000 0.996 25 R CA -0.499 55.682 56.100 0.134 0.000 0.977 25 R CB 1.559 31.966 30.300 0.179 0.000 1.168 25 R HN 0.575 nan 8.270 nan 0.000 0.482 26 Q N 2.085 121.994 119.800 0.182 0.000 2.379 26 Q HA 0.527 4.867 4.340 -0.000 0.000 0.278 26 Q C -1.885 174.263 176.000 0.246 0.000 1.068 26 Q CA -0.800 55.070 55.803 0.113 0.000 0.816 26 Q CB 2.167 30.930 28.738 0.042 0.000 1.387 26 Q HN 0.558 nan 8.270 nan 0.000 0.413 27 F N -0.416 119.550 119.950 0.026 0.000 2.793 27 F HA 0.579 5.106 4.527 -0.000 0.000 0.316 27 F C -3.101 172.722 175.800 0.038 0.000 1.147 27 F CA -1.897 56.117 58.000 0.023 0.000 0.930 27 F CB 0.663 39.669 39.000 0.011 0.000 1.277 27 F HN 0.258 nan 8.300 nan 0.000 0.443 28 P HA 0.095 nan 4.420 nan 0.000 0.279 28 P C -0.942 176.528 177.300 0.284 0.000 1.239 28 P CA 0.174 63.360 63.100 0.143 0.000 0.789 28 P CB 0.997 32.786 31.700 0.147 0.000 0.933 29 H N 5.933 125.050 119.070 0.079 0.000 2.803 29 H HA 0.075 4.631 4.556 -0.000 0.000 0.330 29 H C -1.270 174.121 175.328 0.106 0.000 1.057 29 H CA -1.429 54.703 56.048 0.141 0.000 1.458 29 H CB 0.835 30.639 29.762 0.069 0.000 1.470 29 H HN 0.286 nan 8.280 nan 0.000 0.560 30 P HA -0.197 nan 4.420 nan 0.000 0.216 30 P C 1.365 178.704 177.300 0.064 0.000 1.150 30 P CA 0.938 64.019 63.100 -0.030 0.000 0.843 30 P CB 0.533 32.138 31.700 -0.159 0.000 0.787 31 L N -2.495 118.846 121.223 0.196 0.000 2.467 31 L HA 0.201 4.541 4.340 -0.000 0.000 0.213 31 L C 2.265 179.129 176.870 -0.010 0.000 1.053 31 L CA 0.938 55.759 54.840 -0.031 0.000 0.847 31 L CB -0.646 41.218 42.059 -0.326 0.000 1.075 31 L HN -0.196 nan 8.230 nan 0.000 0.479 32 Y N -0.980 119.396 120.300 0.125 0.000 2.457 32 Y HA 0.319 4.869 4.550 -0.000 0.000 0.263 32 Y C 1.948 177.851 175.900 0.004 0.000 1.164 32 Y CA -0.011 58.035 58.100 -0.091 0.000 1.274 32 Y CB 0.285 38.512 38.460 -0.389 0.000 1.097 32 Y HN 0.281 nan 8.280 nan 0.000 0.523 33 G N 1.628 110.571 108.800 0.239 0.000 2.366 33 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.263 33 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.263 33 G C 0.527 175.500 174.900 0.121 0.000 0.986 33 G CA 0.976 46.177 45.100 0.168 0.000 0.632 33 G HN 0.495 nan 8.290 nan 0.000 0.555 34 K N 0.710 121.169 120.400 0.099 0.000 2.469 34 K HA 0.459 4.779 4.320 -0.000 0.000 0.274 34 K C 0.323 176.931 176.600 0.014 0.000 0.983 34 K CA -0.309 56.002 56.287 0.039 0.000 0.974 34 K CB 1.012 33.517 32.500 0.009 0.000 0.913 34 K HN 0.210 nan 8.250 nan 0.000 0.493 35 V N 4.940 124.840 119.914 -0.023 0.000 2.637 35 V HA 0.179 4.299 4.120 -0.000 0.000 0.296 35 V C 0.509 176.509 176.094 -0.157 0.000 1.046 35 V CA -0.260 61.991 62.300 -0.082 0.000 1.066 35 V CB -0.150 31.642 31.823 -0.051 0.000 0.968 35 V HN 0.826 nan 8.190 nan 0.000 0.483 36 I N 1.771 122.129 120.570 -0.353 0.000 2.608 36 I HA 0.625 4.795 4.170 -0.000 0.000 0.295 36 I C -0.544 175.331 176.117 -0.403 0.000 1.049 36 I CA -0.996 60.090 61.300 -0.358 0.000 1.063 36 I CB 1.946 39.718 38.000 -0.380 0.000 1.248 36 I HN 0.537 nan 8.210 nan 0.000 0.424 37 K N 5.574 125.860 120.400 -0.190 0.000 2.292 37 K HA 0.459 4.779 4.320 -0.000 0.000 0.270 37 K C -0.734 175.851 176.600 -0.026 0.000 1.062 37 K CA -0.496 55.735 56.287 -0.092 0.000 0.916 37 K CB 1.082 33.560 32.500 -0.036 0.000 1.166 37 K HN 0.750 nan 8.250 nan 0.000 0.458 38 R N 1.163 121.693 120.500 0.050 0.000 2.797 38 R HA 0.465 4.805 4.340 -0.000 0.000 0.251 38 R C -1.001 175.373 176.300 0.124 0.000 1.107 38 R CA -0.160 56.021 56.100 0.135 0.000 1.084 38 R CB 1.550 32.035 30.300 0.308 0.000 1.205 38 R HN 0.842 nan 8.270 nan 0.000 0.515 39 S N -0.326 115.438 115.700 0.107 0.000 2.636 39 S HA 0.588 5.058 4.470 -0.000 0.000 0.268 39 S C -1.692 172.936 174.600 0.046 0.000 1.159 39 S CA -1.011 57.237 58.200 0.081 0.000 0.815 39 S CB 1.636 64.878 63.200 0.070 0.000 1.130 39 S HN 0.619 nan 8.310 nan 0.000 0.471 40 K N 0.258 120.667 120.400 0.015 0.000 2.598 40 K HA 0.384 4.704 4.320 -0.000 0.000 0.271 40 K C -2.048 174.458 176.600 -0.157 0.000 0.947 40 K CA -0.689 55.541 56.287 -0.095 0.000 0.854 40 K CB 1.704 34.090 32.500 -0.190 0.000 1.401 40 K HN 0.725 nan 8.250 nan 0.000 0.415 41 K N 2.729 123.007 120.400 -0.204 0.000 2.183 41 K HA 0.302 4.622 4.320 -0.000 0.000 0.274 41 K C -1.249 175.183 176.600 -0.281 0.000 1.009 41 K CA -0.560 55.629 56.287 -0.163 0.000 0.888 41 K CB 0.813 33.254 32.500 -0.099 0.000 1.078 41 K HN 0.348 nan 8.250 nan 0.000 0.459 42 Y N 1.615 121.862 120.300 -0.088 0.000 2.429 42 Y HA 0.304 4.854 4.550 -0.000 0.000 0.342 42 Y C -0.004 175.883 175.900 -0.021 0.000 1.004 42 Y CA -0.984 57.081 58.100 -0.059 0.000 1.075 42 Y CB 1.387 39.723 38.460 -0.207 0.000 1.214 42 Y HN 0.241 nan 8.280 nan 0.000 0.455 43 L N 3.880 125.219 121.223 0.194 0.000 2.288 43 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 43 L C 0.154 177.131 176.870 0.179 0.000 1.072 43 L CA -0.659 54.263 54.840 0.137 0.000 0.862 43 L CB 0.169 42.292 42.059 0.107 0.000 1.245 43 L HN 0.717 nan 8.230 nan 0.000 0.432 44 A N 1.933 124.834 122.820 0.135 0.000 2.371 44 A HA 0.254 4.574 4.320 -0.000 0.000 0.257 44 A C -0.461 177.215 177.584 0.153 0.000 1.089 44 A CA -0.297 51.822 52.037 0.137 0.000 0.794 44 A CB 0.189 19.199 19.000 0.017 0.000 1.029 44 A HN 0.695 nan 8.150 nan 0.000 0.488 45 H N 0.948 120.054 119.070 0.060 0.000 2.668 45 H HA 0.439 4.995 4.556 -0.000 0.000 0.303 45 H C -1.183 174.185 175.328 0.065 0.000 1.074 45 H CA -0.218 55.863 56.048 0.055 0.000 1.406 45 H CB 0.814 30.605 29.762 0.048 0.000 1.442 45 H HN 0.541 nan 8.280 nan 0.000 0.482 46 D N 6.540 126.790 120.400 -0.250 0.000 2.404 46 D HA 0.234 4.874 4.640 -0.000 0.000 0.267 46 D C -2.063 174.077 176.300 -0.267 0.000 1.194 46 D CA -2.427 51.490 54.000 -0.139 0.000 0.910 46 D CB 1.303 42.177 40.800 0.124 0.000 1.090 46 D HN 0.340 nan 8.370 nan 0.000 0.511 47 P HA -0.135 nan 4.420 nan 0.000 0.216 47 P C 0.291 177.536 177.300 -0.091 0.000 1.153 47 P CA 1.255 64.199 63.100 -0.261 0.000 0.858 47 P CB 0.253 31.848 31.700 -0.175 0.000 0.789 48 E N -0.918 119.239 120.200 -0.073 0.000 2.445 48 E HA -0.036 4.313 4.350 -0.000 0.000 0.189 48 E C 0.497 177.063 176.600 -0.056 0.000 1.069 48 E CA -0.026 56.340 56.400 -0.057 0.000 0.871 48 E CB -0.236 29.422 29.700 -0.070 0.000 0.991 48 E HN 0.072 nan 8.360 nan 0.000 0.481 49 E N -0.269 119.909 120.200 -0.036 0.000 5.171 49 E HA -0.409 3.941 4.350 -0.000 0.000 0.184 49 E C 1.218 177.796 176.600 -0.036 0.000 1.101 49 E CA 1.882 58.272 56.400 -0.016 0.000 2.026 49 E CB -1.121 28.568 29.700 -0.019 0.000 1.810 49 E HN 0.394 nan 8.360 nan 0.000 0.414 50 K N 0.050 120.378 120.400 -0.121 0.000 2.200 50 K HA -0.276 4.044 4.320 -0.000 0.000 0.206 50 K C 0.406 176.827 176.600 -0.298 0.000 0.782 50 K CA 2.642 58.757 56.287 -0.287 0.000 1.047 50 K CB -0.689 31.486 32.500 -0.541 0.000 0.989 50 K HN 0.202 nan 8.250 nan 0.000 0.595 51 Y N 1.851 122.134 120.300 -0.029 0.000 2.569 51 Y HA 0.084 4.634 4.550 -0.000 0.000 0.332 51 Y C 0.447 176.335 175.900 -0.020 0.000 1.120 51 Y CA 0.125 58.210 58.100 -0.024 0.000 1.416 51 Y CB 0.501 38.945 38.460 -0.026 0.000 1.210 51 Y HN 0.068 nan 8.280 nan 0.000 0.528 52 K N 2.617 123.075 120.400 0.097 0.000 2.166 52 K HA 0.414 4.734 4.320 -0.000 0.000 0.245 52 K C -0.962 175.669 176.600 0.053 0.000 0.967 52 K CA -1.453 54.867 56.287 0.055 0.000 0.863 52 K CB 1.708 34.221 32.500 0.020 0.000 1.107 52 K HN 0.435 nan 8.250 nan 0.000 0.436 53 L N 1.570 122.813 121.223 0.034 0.000 2.667 53 L HA -0.025 4.315 4.340 -0.000 0.000 0.278 53 L C 0.924 177.806 176.870 0.019 0.000 1.217 53 L CA 2.079 56.932 54.840 0.022 0.000 0.935 53 L CB -0.461 41.610 42.059 0.020 0.000 1.193 53 L HN 0.991 nan 8.230 nan 0.000 0.493 54 G N 2.332 111.139 108.800 0.012 0.000 2.284 54 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 54 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 54 G C 0.177 175.086 174.900 0.014 0.000 0.998 54 G CA -0.000 45.106 45.100 0.012 0.000 0.651 54 G HN 0.621 nan 8.290 nan 0.000 0.489 55 D N 0.240 120.657 120.400 0.028 0.000 2.360 55 D HA 0.454 5.094 4.640 -0.000 0.000 0.242 55 D C 0.215 176.522 176.300 0.012 0.000 1.184 55 D CA 0.282 54.306 54.000 0.040 0.000 0.930 55 D CB 2.007 42.866 40.800 0.099 0.000 1.161 55 D HN 0.128 nan 8.370 nan 0.000 0.447 56 V N 1.745 121.666 119.914 0.012 0.000 2.378 56 V HA 0.295 4.415 4.120 -0.000 0.000 0.288 56 V C 0.306 176.385 176.094 -0.025 0.000 1.016 56 V CA -0.622 61.668 62.300 -0.016 0.000 0.840 56 V CB 1.413 33.230 31.823 -0.010 0.000 0.994 56 V HN 0.389 nan 8.190 nan 0.000 0.431 57 V N 1.786 121.654 119.914 -0.077 0.000 3.046 57 V HA 0.707 4.827 4.120 -0.000 0.000 0.316 57 V C -0.425 175.588 176.094 -0.135 0.000 1.104 57 V CA -0.926 61.299 62.300 -0.126 0.000 1.006 57 V CB 2.251 33.899 31.823 -0.291 0.000 1.058 57 V HN 0.767 nan 8.190 nan 0.000 0.440 58 E N 1.893 122.015 120.200 -0.130 0.000 2.197 58 E HA 0.502 4.852 4.350 -0.000 0.000 0.281 58 E C -1.227 175.284 176.600 -0.149 0.000 0.995 58 E CA -0.749 55.580 56.400 -0.117 0.000 0.808 58 E CB 2.046 31.706 29.700 -0.068 0.000 1.093 58 E HN 0.459 nan 8.360 nan 0.000 0.394 59 I N 3.305 123.768 120.570 -0.178 0.000 2.460 59 I HA 0.342 4.512 4.170 -0.000 0.000 0.298 59 I C -0.279 175.817 176.117 -0.035 0.000 0.989 59 I CA -0.925 60.271 61.300 -0.174 0.000 1.173 59 I CB 1.476 39.227 38.000 -0.415 0.000 1.338 59 I HN 0.474 nan 8.210 nan 0.000 0.456 60 I N 5.296 125.962 120.570 0.159 0.000 2.499 60 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 60 I C 0.130 176.414 176.117 0.279 0.000 1.048 60 I CA -0.708 60.712 61.300 0.199 0.000 1.062 60 I CB 1.627 39.669 38.000 0.071 0.000 1.238 60 I HN 0.648 nan 8.210 nan 0.000 0.426 61 E N 4.966 125.271 120.200 0.176 0.000 2.694 61 E HA 0.093 4.443 4.350 -0.000 0.000 0.250 61 E C -0.918 175.523 176.600 -0.265 0.000 0.963 61 E CA 0.500 56.701 56.400 -0.331 0.000 0.949 61 E CB 0.564 30.177 29.700 -0.145 0.000 0.911 61 E HN 0.597 nan 8.360 nan 0.000 0.500 62 S N 3.962 119.430 115.700 -0.387 0.000 2.740 62 S HA 0.412 4.882 4.470 -0.000 0.000 0.300 62 S C -0.602 173.887 174.600 -0.186 0.000 1.147 62 S CA -1.016 57.067 58.200 -0.195 0.000 0.871 62 S CB 1.369 64.504 63.200 -0.108 0.000 1.173 62 S HN 0.591 nan 8.310 nan 0.000 0.510 63 R N 1.344 121.776 120.500 -0.114 0.000 2.491 63 R HA 0.237 4.577 4.340 -0.000 0.000 0.283 63 R C -2.735 173.502 176.300 -0.105 0.000 1.072 63 R CA -1.312 54.729 56.100 -0.097 0.000 1.048 63 R CB -0.284 29.977 30.300 -0.065 0.000 0.983 63 R HN 0.269 nan 8.270 nan 0.000 0.450 64 P HA -0.106 nan 4.420 nan 0.000 0.263 64 P C -0.034 177.208 177.300 -0.097 0.000 1.168 64 P CA 0.685 63.731 63.100 -0.089 0.000 0.759 64 P CB 0.341 32.001 31.700 -0.067 0.000 0.782 65 I N 0.163 120.667 120.570 -0.111 0.000 4.312 65 I HA 0.072 4.242 4.170 -0.000 0.000 0.324 65 I C 0.574 176.617 176.117 -0.123 0.000 1.298 65 I CA 0.342 61.542 61.300 -0.167 0.000 1.231 65 I CB 0.408 38.230 38.000 -0.296 0.000 1.152 65 I HN 0.418 nan 8.210 nan 0.000 0.421 66 S N 0.128 115.785 115.700 -0.073 0.000 2.627 66 S HA 0.261 4.731 4.470 -0.000 0.000 0.268 66 S C -0.863 173.725 174.600 -0.020 0.000 1.130 66 S CA -1.008 57.168 58.200 -0.040 0.000 0.819 66 S CB 1.899 65.082 63.200 -0.027 0.000 1.100 66 S HN 0.102 nan 8.310 nan 0.000 0.465 67 K N 0.419 120.814 120.400 -0.009 0.000 2.436 67 K HA 0.243 4.563 4.320 -0.000 0.000 0.275 67 K C 0.259 176.867 176.600 0.012 0.000 0.999 67 K CA 0.210 56.497 56.287 -0.001 0.000 0.980 67 K CB 0.136 32.637 32.500 0.002 0.000 0.919 67 K HN 0.899 nan 8.250 nan 0.000 0.484 68 R N 2.227 122.739 120.500 0.020 0.000 3.152 68 R HA -0.189 4.151 4.340 -0.000 0.000 0.252 68 R C -1.635 174.700 176.300 0.058 0.000 0.930 68 R CA 1.645 57.767 56.100 0.037 0.000 0.642 68 R CB -1.511 28.806 30.300 0.029 0.000 1.205 68 R HN 0.803 nan 8.270 nan 0.000 0.452 69 K N 1.323 121.763 120.400 0.067 0.000 2.244 69 K HA 0.175 4.495 4.320 -0.000 0.000 0.376 69 K C -1.070 175.552 176.600 0.037 0.000 1.563 69 K CA -0.660 55.679 56.287 0.087 0.000 1.147 69 K CB 0.364 32.893 32.500 0.050 0.000 1.404 69 K HN 0.253 nan 8.250 nan 0.000 0.479 70 R N 2.503 123.035 120.500 0.054 0.000 2.642 70 R HA 0.380 4.720 4.340 -0.000 0.000 0.435 70 R C -1.407 174.611 176.300 -0.471 0.000 1.046 70 R CA -0.096 55.892 56.100 -0.187 0.000 1.103 70 R CB 0.346 30.483 30.300 -0.270 0.000 1.425 70 R HN 0.252 nan 8.270 nan 0.000 0.586 71 F N -0.707 119.263 119.950 0.033 0.000 2.601 71 F HA 0.563 5.090 4.527 -0.000 0.000 0.309 71 F C 0.155 175.972 175.800 0.027 0.000 1.089 71 F CA -0.863 57.137 58.000 -0.000 0.000 0.940 71 F CB 1.869 40.840 39.000 -0.049 0.000 1.273 71 F HN -0.307 nan 8.300 nan 0.000 0.450 72 R N 1.010 121.629 120.500 0.197 0.000 2.740 72 R HA 0.713 5.053 4.340 -0.000 0.000 0.282 72 R C -1.500 174.823 176.300 0.040 0.000 0.969 72 R CA -1.230 54.951 56.100 0.135 0.000 0.918 72 R CB 2.292 32.666 30.300 0.122 0.000 1.175 72 R HN 0.365 nan 8.270 nan 0.000 0.464 73 V N 4.196 124.071 119.914 -0.065 0.000 2.446 73 V HA -0.007 4.113 4.120 -0.000 0.000 0.276 73 V C 1.465 177.477 176.094 -0.138 0.000 1.030 73 V CA 0.164 62.299 62.300 -0.275 0.000 1.033 73 V CB 0.626 31.975 31.823 -0.790 0.000 0.993 73 V HN 0.769 nan 8.190 nan 0.000 0.477 74 L N 5.215 126.377 121.223 -0.100 0.000 2.162 74 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 74 L C 1.097 177.984 176.870 0.029 0.000 1.086 74 L CA 0.998 55.830 54.840 -0.013 0.000 0.778 74 L CB 0.023 42.075 42.059 -0.011 0.000 0.928 74 L HN 0.908 nan 8.230 nan 0.000 0.446 75 R N -1.095 119.405 120.500 -0.002 0.000 2.828 75 R HA 0.259 4.599 4.340 -0.000 0.000 0.280 75 R C -1.867 174.492 176.300 0.098 0.000 1.020 75 R CA -0.860 55.303 56.100 0.106 0.000 0.855 75 R CB 0.523 30.864 30.300 0.068 0.000 1.278 75 R HN 0.048 nan 8.270 nan 0.000 0.495 76 L N 2.853 124.204 121.223 0.214 0.000 2.290 76 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 76 L C 0.167 177.081 176.870 0.073 0.000 1.078 76 L CA -0.480 54.465 54.840 0.175 0.000 0.815 76 L CB 1.632 43.823 42.059 0.220 0.000 1.162 76 L HN 0.686 nan 8.230 nan 0.000 0.435 77 V N 3.628 123.565 119.914 0.037 0.000 2.426 77 V HA 0.046 4.166 4.120 -0.000 0.000 0.242 77 V C 0.239 176.345 176.094 0.019 0.000 1.036 77 V CA 1.105 63.415 62.300 0.017 0.000 1.044 77 V CB -0.446 31.376 31.823 -0.002 0.000 0.688 77 V HN 0.946 nan 8.190 nan 0.000 0.462 78 E N -0.892 119.321 120.200 0.023 0.000 2.397 78 E HA 0.413 4.763 4.350 -0.000 0.000 0.293 78 E C -0.776 175.839 176.600 0.025 0.000 0.930 78 E CA -0.289 56.123 56.400 0.019 0.000 0.793 78 E CB 1.447 31.154 29.700 0.011 0.000 1.259 78 E HN -0.010 nan 8.360 nan 0.000 0.406 79 S N 2.411 118.126 115.700 0.024 0.000 2.600 79 S HA 0.546 5.016 4.470 -0.000 0.000 0.265 79 S C 0.768 175.379 174.600 0.018 0.000 1.325 79 S CA 0.584 58.799 58.200 0.025 0.000 1.002 79 S CB 0.237 63.447 63.200 0.017 0.000 0.921 79 S HN 1.329 nan 8.310 nan 0.000 0.554 80 G N 2.004 110.815 108.800 0.019 0.000 3.385 80 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.332 80 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.332 80 G C -0.235 174.672 174.900 0.012 0.000 0.339 80 G CA 0.723 45.832 45.100 0.014 0.000 1.267 80 G HN 1.370 nan 8.290 nan 0.000 0.535 81 R N 1.237 121.744 120.500 0.011 0.000 2.429 81 R HA 0.053 4.393 4.340 -0.000 0.000 0.223 81 R C 0.572 176.879 176.300 0.012 0.000 0.980 81 R CA -0.714 55.392 56.100 0.010 0.000 0.776 81 R CB -0.991 29.314 30.300 0.008 0.000 1.451 81 R HN 0.320 nan 8.270 nan 0.000 0.313 82 M N 1.222 120.831 119.600 0.014 0.000 2.557 82 M HA -0.074 4.406 4.480 -0.000 0.000 0.259 82 M C 1.415 177.728 176.300 0.022 0.000 1.086 82 M CA 1.284 56.596 55.300 0.020 0.000 1.096 82 M CB -0.914 31.698 32.600 0.019 0.000 1.424 82 M HN 0.653 nan 8.290 nan 0.000 0.488 83 D N 0.792 121.202 120.400 0.017 0.000 2.190 83 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 83 D C 1.910 178.224 176.300 0.023 0.000 0.992 83 D CA 1.285 55.296 54.000 0.017 0.000 0.854 83 D CB -0.614 40.194 40.800 0.013 0.000 0.936 83 D HN 0.387 nan 8.370 nan 0.000 0.462 84 L N 0.145 121.382 121.223 0.023 0.000 2.145 84 L HA -0.047 4.293 4.340 -0.000 0.000 0.201 84 L C 2.872 179.772 176.870 0.050 0.000 1.075 84 L CA 0.294 55.151 54.840 0.029 0.000 0.773 84 L CB -0.273 41.794 42.059 0.013 0.000 0.936 84 L HN -0.104 nan 8.230 nan 0.000 0.451 85 V N -0.107 119.833 119.914 0.043 0.000 2.453 85 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 85 V C 2.541 178.703 176.094 0.115 0.000 1.068 85 V CA 1.493 63.838 62.300 0.075 0.000 1.070 85 V CB -0.518 31.335 31.823 0.050 0.000 0.664 85 V HN 0.400 nan 8.190 nan 0.000 0.461 86 E N 0.712 120.952 120.200 0.067 0.000 2.007 86 E HA -0.225 4.125 4.350 -0.000 0.000 0.203 86 E C 2.210 178.839 176.600 0.048 0.000 1.020 86 E CA 1.490 57.918 56.400 0.047 0.000 0.845 86 E CB -0.485 29.232 29.700 0.028 0.000 0.779 86 E HN 0.566 nan 8.360 nan 0.000 0.466 87 K N -0.300 120.130 120.400 0.050 0.000 2.066 87 K HA -0.280 4.040 4.320 -0.000 0.000 0.221 87 K C 2.271 178.899 176.600 0.047 0.000 1.056 87 K CA 2.169 58.481 56.287 0.043 0.000 0.950 87 K CB -0.666 31.866 32.500 0.054 0.000 0.726 87 K HN 0.146 nan 8.250 nan 0.000 0.456 88 Y N 1.702 121.980 120.300 -0.038 0.000 2.014 88 Y HA -0.291 4.259 4.550 -0.000 0.000 0.270 88 Y C 2.040 177.888 175.900 -0.088 0.000 1.145 88 Y CA 1.751 59.815 58.100 -0.061 0.000 1.106 88 Y CB -0.683 37.748 38.460 -0.047 0.000 0.968 88 Y HN -0.016 nan 8.280 nan 0.000 0.484 89 L N -0.126 121.032 121.223 -0.108 0.000 2.010 89 L HA -0.340 4.000 4.340 -0.000 0.000 0.219 89 L C 2.583 179.308 176.870 -0.241 0.000 1.077 89 L CA 2.157 56.869 54.840 -0.213 0.000 0.773 89 L CB -0.881 41.166 42.059 -0.021 0.000 0.892 89 L HN 0.371 nan 8.230 nan 0.000 0.436 90 I N -1.002 119.486 120.570 -0.137 0.000 2.163 90 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 90 I C 2.908 178.929 176.117 -0.159 0.000 1.085 90 I CA 1.219 62.453 61.300 -0.110 0.000 1.347 90 I CB -0.446 37.523 38.000 -0.053 0.000 1.044 90 I HN 0.283 nan 8.210 nan 0.000 0.408 91 R N 0.824 121.204 120.500 -0.200 0.000 2.096 91 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 91 R C 2.499 178.501 176.300 -0.497 0.000 1.139 91 R CA 1.718 57.681 56.100 -0.228 0.000 0.952 91 R CB -0.228 29.946 30.300 -0.210 0.000 0.854 91 R HN 0.324 nan 8.270 nan 0.000 0.436 92 R N 0.084 120.165 120.500 -0.697 0.000 2.073 92 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 92 R C 2.411 178.465 176.300 -0.410 0.000 1.134 92 R CA 1.644 57.236 56.100 -0.846 0.000 0.952 92 R CB -0.306 29.568 30.300 -0.711 0.000 0.850 92 R HN 0.396 nan 8.270 nan 0.000 0.433 93 Q N 0.389 120.043 119.800 -0.244 0.000 2.152 93 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 93 Q C 1.527 177.521 176.000 -0.010 0.000 0.985 93 Q CA 1.541 57.285 55.803 -0.099 0.000 0.863 93 Q CB 0.015 28.707 28.738 -0.077 0.000 0.904 93 Q HN 0.320 nan 8.270 nan 0.000 0.422 94 N N -0.350 118.362 118.700 0.020 0.000 2.149 94 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 94 N C 1.512 177.146 175.510 0.207 0.000 1.019 94 N CA 1.128 54.242 53.050 0.107 0.000 0.857 94 N CB -0.543 38.023 38.487 0.132 0.000 0.997 94 N HN 0.331 nan 8.380 nan 0.000 0.426 95 Y N 1.701 121.973 120.300 -0.047 0.000 2.069 95 Y HA -0.171 4.379 4.550 -0.000 0.000 0.278 95 Y C 2.268 178.150 175.900 -0.031 0.000 1.175 95 Y CA 0.816 58.893 58.100 -0.039 0.000 1.134 95 Y CB -1.197 37.234 38.460 -0.049 0.000 0.965 95 Y HN 0.207 nan 8.280 nan 0.000 0.498 96 Q N 1.163 121.054 119.800 0.152 0.000 2.656 96 Q HA -0.127 4.213 4.340 -0.000 0.000 0.211 96 Q C 0.676 176.703 176.000 0.045 0.000 0.936 96 Q CA 1.197 57.041 55.803 0.069 0.000 1.031 96 Q CB -0.213 28.545 28.738 0.033 0.000 1.029 96 Q HN 0.689 nan 8.270 nan 0.000 0.608 97 S N -1.059 114.669 115.700 0.047 0.000 5.026 97 S HA 0.060 4.530 4.470 -0.000 0.000 0.144 97 S C 0.120 174.724 174.600 0.006 0.000 1.017 97 S CA 0.166 58.380 58.200 0.023 0.000 1.275 97 S CB -0.901 62.313 63.200 0.024 0.000 2.035 97 S HN 0.291 nan 8.310 nan 0.000 0.769 98 L N 3.402 124.624 121.223 -0.002 0.000 3.027 98 L HA 0.349 4.689 4.340 -0.000 0.000 0.300 98 L C 0.571 177.418 176.870 -0.037 0.000 0.991 98 L CA 0.972 55.797 54.840 -0.025 0.000 1.110 98 L CB -1.565 40.467 42.059 -0.045 0.000 1.587 98 L HN 0.832 nan 8.230 nan 0.000 0.419 99 S N 0.253 115.938 115.700 -0.025 0.000 5.361 99 S HA 0.105 4.575 4.470 -0.000 0.000 0.140 99 S C 1.068 175.658 174.600 -0.016 0.000 1.100 99 S CA -0.032 58.153 58.200 -0.025 0.000 1.373 99 S CB -0.054 63.133 63.200 -0.021 0.000 1.803 99 S HN 0.482 nan 8.310 nan 0.000 0.495 100 K N -0.206 120.188 120.400 -0.010 0.000 2.550 100 K HA 0.408 4.728 4.320 -0.000 0.000 0.205 100 K C 1.563 178.159 176.600 -0.005 0.000 1.429 100 K CA -0.252 56.030 56.287 -0.007 0.000 0.997 100 K CB 0.613 33.110 32.500 -0.005 0.000 1.328 100 K HN 0.062 nan 8.250 nan 0.000 0.546 101 R N 0.067 120.565 120.500 -0.004 0.000 1.933 101 R HA 0.364 4.704 4.340 -0.000 0.000 0.167 101 R C 0.663 176.962 176.300 -0.002 0.000 1.823 101 R CA 1.009 57.108 56.100 -0.002 0.000 1.418 101 R CB -0.005 30.296 30.300 0.001 0.000 1.174 101 R HN 0.239 nan 8.270 nan 0.000 0.476 102 G N -1.136 107.664 108.800 0.000 0.000 2.345 102 G HA2 0.327 4.287 3.960 -0.000 0.000 0.310 102 G HA3 0.327 4.287 3.960 -0.000 0.000 0.310 102 G C -1.291 173.613 174.900 0.007 0.000 1.476 102 G CA -0.452 44.649 45.100 0.002 0.000 0.978 102 G HN 0.472 nan 8.290 nan 0.000 0.656 103 G N 0.703 109.509 108.800 0.010 0.000 2.487 103 G HA2 0.595 4.555 3.960 -0.000 0.000 0.314 103 G HA3 0.595 4.555 3.960 -0.000 0.000 0.314 103 G C -0.136 174.770 174.900 0.010 0.000 1.267 103 G CA -0.697 44.411 45.100 0.014 0.000 0.937 103 G HN 0.516 nan 8.290 nan 0.000 0.481 104 K N 1.016 121.421 120.400 0.007 0.000 2.569 104 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 104 K C 0.777 177.380 176.600 0.005 0.000 0.984 104 K CA 0.203 56.493 56.287 0.005 0.000 1.064 104 K CB 0.569 33.071 32.500 0.003 0.000 0.866 104 K HN 0.593 nan 8.250 nan 0.000 0.492 105 A N 0.000 122.822 122.820 0.004 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.002 19.000 0.003 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486