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 1hnx_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 0.004 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 1.937 122.337 120.400 0.000 0.000 2.419 3 K HA 0.137 4.457 4.320 -0.000 0.000 0.282 3 K C 0.420 177.036 176.600 0.027 0.000 1.056 3 K CA -0.330 55.956 56.287 -0.002 0.000 1.035 3 K CB 0.584 33.076 32.500 -0.013 0.000 0.921 3 K HN 0.239 nan 8.250 nan 0.000 0.472 4 K N 2.501 122.931 120.400 0.051 0.000 2.511 4 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 4 K C -0.820 175.852 176.600 0.119 0.000 1.008 4 K CA 0.225 56.566 56.287 0.089 0.000 1.050 4 K CB 0.424 33.008 32.500 0.140 0.000 0.889 4 K HN 0.243 nan 8.250 nan 0.000 0.484 5 V N 6.444 126.386 119.914 0.047 0.000 2.513 5 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 5 V C -0.116 175.934 176.094 -0.072 0.000 1.035 5 V CA -0.860 61.444 62.300 0.006 0.000 0.889 5 V CB 1.252 33.072 31.823 -0.004 0.000 0.988 5 V HN 0.656 nan 8.190 nan 0.000 0.440 6 L N 2.689 123.812 121.223 -0.166 0.000 2.327 6 L HA 0.754 5.094 4.340 -0.000 0.000 0.258 6 L C -0.407 176.336 176.870 -0.213 0.000 1.024 6 L CA -0.523 54.171 54.840 -0.244 0.000 0.825 6 L CB 2.889 44.651 42.059 -0.495 0.000 1.386 6 L HN 0.552 nan 8.230 nan 0.000 0.417 7 T N 0.089 114.538 114.554 -0.174 0.000 2.876 7 T HA 0.798 5.148 4.350 -0.000 0.000 0.289 7 T C -0.209 174.415 174.700 -0.126 0.000 1.014 7 T CA -0.552 61.469 62.100 -0.132 0.000 0.986 7 T CB 2.160 70.981 68.868 -0.078 0.000 1.021 7 T HN 0.908 nan 8.240 nan 0.000 0.458 8 G N 0.491 109.222 108.800 -0.115 0.000 2.554 8 G HA2 0.573 4.533 3.960 -0.000 0.000 0.306 8 G HA3 0.573 4.533 3.960 -0.000 0.000 0.306 8 G C -1.884 172.970 174.900 -0.077 0.000 1.320 8 G CA -0.469 44.574 45.100 -0.094 0.000 0.800 8 G HN 0.688 nan 8.290 nan 0.000 0.481 9 V N -0.037 119.833 119.914 -0.073 0.000 2.547 9 V HA 0.500 4.620 4.120 -0.000 0.000 0.299 9 V C 0.138 176.185 176.094 -0.078 0.000 1.040 9 V CA -0.645 61.619 62.300 -0.059 0.000 0.913 9 V CB 1.791 33.586 31.823 -0.046 0.000 0.992 9 V HN 0.566 nan 8.190 nan 0.000 0.449 10 V N 6.012 125.898 119.914 -0.046 0.000 2.405 10 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 10 V C 0.873 176.939 176.094 -0.046 0.000 1.048 10 V CA 0.451 62.726 62.300 -0.042 0.000 0.966 10 V CB 1.301 33.129 31.823 0.009 0.000 1.015 10 V HN 0.818 nan 8.190 nan 0.000 0.477 11 V N 2.014 121.868 119.914 -0.101 0.000 3.621 11 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 11 V C 0.566 176.664 176.094 0.007 0.000 1.346 11 V CA 0.477 62.726 62.300 -0.085 0.000 1.104 11 V CB 0.587 32.180 31.823 -0.383 0.000 0.913 11 V HN 0.688 nan 8.190 nan 0.000 0.432 12 S N 0.124 115.824 115.700 -0.000 0.000 2.649 12 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 12 S C -0.759 173.861 174.600 0.034 0.000 1.176 12 S CA -0.160 58.061 58.200 0.036 0.000 0.988 12 S CB 1.860 65.087 63.200 0.044 0.000 1.071 12 S HN 0.390 nan 8.310 nan 0.000 0.478 13 D N 3.137 123.561 120.400 0.041 0.000 2.501 13 D HA 0.281 4.921 4.640 -0.000 0.000 0.224 13 D C 0.890 177.214 176.300 0.040 0.000 1.202 13 D CA 0.002 54.027 54.000 0.042 0.000 0.829 13 D CB 0.361 41.185 40.800 0.041 0.000 1.023 13 D HN 0.604 nan 8.370 nan 0.000 0.499 14 K N -0.355 120.069 120.400 0.040 0.000 2.555 14 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 14 K C 0.869 177.491 176.600 0.037 0.000 1.032 14 K CA 0.496 56.805 56.287 0.037 0.000 1.004 14 K CB 0.339 32.862 32.500 0.037 0.000 0.804 14 K HN 0.248 nan 8.250 nan 0.000 0.496 15 M N -0.035 119.590 119.600 0.042 0.000 2.792 15 M HA 0.194 4.674 4.480 -0.000 0.000 0.294 15 M C -0.383 175.946 176.300 0.049 0.000 1.215 15 M CA -0.677 54.650 55.300 0.045 0.000 0.883 15 M CB 1.596 34.227 32.600 0.051 0.000 1.620 15 M HN -0.159 nan 8.290 nan 0.000 0.511 16 Q N 0.744 120.577 119.800 0.054 0.000 2.278 16 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 16 Q C -0.577 175.473 176.000 0.084 0.000 0.928 16 Q CA -0.314 55.524 55.803 0.058 0.000 0.932 16 Q CB 1.064 29.834 28.738 0.052 0.000 1.221 16 Q HN 0.479 nan 8.270 nan 0.000 0.434 17 K N 0.051 120.497 120.400 0.077 0.000 3.104 17 K HA -0.193 4.127 4.320 -0.000 0.000 0.285 17 K C -0.717 175.969 176.600 0.143 0.000 1.136 17 K CA 1.068 57.407 56.287 0.087 0.000 0.842 17 K CB -1.611 30.993 32.500 0.173 0.000 1.217 17 K HN 0.659 nan 8.250 nan 0.000 0.467 18 T N -0.206 114.415 114.554 0.112 0.000 2.933 18 T HA 0.571 4.921 4.350 -0.000 0.000 0.305 18 T C -0.375 174.368 174.700 0.071 0.000 1.092 18 T CA -0.587 61.582 62.100 0.114 0.000 1.008 18 T CB 2.614 71.551 68.868 0.115 0.000 1.102 18 T HN 0.151 nan 8.240 nan 0.000 0.469 19 V N -0.740 119.206 119.914 0.053 0.000 2.962 19 V HA 0.849 4.969 4.120 -0.000 0.000 0.313 19 V C -0.459 175.644 176.094 0.015 0.000 1.099 19 V CA -0.900 61.418 62.300 0.031 0.000 0.971 19 V CB 1.984 33.818 31.823 0.018 0.000 1.028 19 V HN 0.851 nan 8.190 nan 0.000 0.430 20 T N 3.055 117.608 114.554 -0.002 0.000 2.738 20 T HA 0.557 4.907 4.350 -0.000 0.000 0.298 20 T C -0.167 174.490 174.700 -0.071 0.000 0.962 20 T CA -0.201 61.883 62.100 -0.027 0.000 0.972 20 T CB 0.855 69.698 68.868 -0.042 0.000 0.928 20 T HN 0.691 nan 8.240 nan 0.000 0.474 21 V N 4.884 124.765 119.914 -0.056 0.000 2.407 21 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 21 V C 0.046 176.094 176.094 -0.076 0.000 1.037 21 V CA -0.901 61.348 62.300 -0.085 0.000 0.900 21 V CB 1.380 33.136 31.823 -0.110 0.000 0.983 21 V HN 0.616 nan 8.190 nan 0.000 0.459 22 L N 7.546 128.691 121.223 -0.129 0.000 2.352 22 L HA 0.412 4.752 4.340 -0.000 0.000 0.272 22 L C -0.041 176.793 176.870 -0.059 0.000 1.109 22 L CA 0.206 54.969 54.840 -0.128 0.000 0.952 22 L CB 0.661 42.573 42.059 -0.245 0.000 1.314 22 L HN 0.461 nan 8.230 nan 0.000 0.427 23 V N 4.147 124.065 119.914 0.007 0.000 2.555 23 V HA 0.240 4.360 4.120 -0.000 0.000 0.286 23 V C 0.504 176.615 176.094 0.029 0.000 1.044 23 V CA -0.391 61.902 62.300 -0.011 0.000 1.026 23 V CB 1.115 32.910 31.823 -0.045 0.000 0.981 23 V HN 0.696 nan 8.190 nan 0.000 0.480 24 E N 4.565 124.769 120.200 0.007 0.000 2.221 24 E HA 0.701 5.051 4.350 -0.000 0.000 0.268 24 E C -0.499 176.124 176.600 0.038 0.000 0.933 24 E CA -0.944 55.471 56.400 0.026 0.000 0.809 24 E CB 1.746 31.453 29.700 0.010 0.000 1.190 24 E HN 0.688 nan 8.360 nan 0.000 0.406 25 R N 2.553 123.090 120.500 0.062 0.000 2.668 25 R HA 0.305 4.645 4.340 -0.000 0.000 0.272 25 R C -1.261 175.088 176.300 0.083 0.000 1.019 25 R CA -0.447 55.710 56.100 0.096 0.000 0.894 25 R CB 1.610 32.006 30.300 0.160 0.000 1.228 25 R HN 0.574 nan 8.270 nan 0.000 0.460 26 Q N 2.197 122.052 119.800 0.092 0.000 2.378 26 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 26 Q C -1.349 174.752 176.000 0.169 0.000 1.083 26 Q CA -0.920 54.883 55.803 0.001 0.000 0.856 26 Q CB 2.546 31.276 28.738 -0.012 0.000 1.383 26 Q HN 0.575 nan 8.270 nan 0.000 0.458 27 F N -2.672 117.293 119.950 0.026 0.000 2.791 27 F HA 0.304 4.831 4.527 -0.000 0.000 0.322 27 F C -3.224 172.598 175.800 0.037 0.000 1.117 27 F CA -1.933 56.080 58.000 0.022 0.000 0.953 27 F CB 0.161 39.166 39.000 0.009 0.000 1.254 27 F HN 0.244 nan 8.300 nan 0.000 0.461 28 P HA 0.045 nan 4.420 nan 0.000 0.271 28 P C -0.639 176.898 177.300 0.395 0.000 1.216 28 P CA 0.305 63.552 63.100 0.245 0.000 0.771 28 P CB 0.718 32.523 31.700 0.175 0.000 0.864 29 H N 6.593 125.787 119.070 0.205 0.000 2.886 29 H HA 0.054 4.610 4.556 -0.000 0.000 0.329 29 H C -1.190 174.210 175.328 0.119 0.000 1.044 29 H CA -1.415 54.767 56.048 0.224 0.000 1.456 29 H CB 0.670 30.524 29.762 0.152 0.000 1.464 29 H HN 0.285 nan 8.280 nan 0.000 0.573 30 P HA -0.214 nan 4.420 nan 0.000 0.218 30 P C 1.174 178.481 177.300 0.012 0.000 1.146 30 P CA 1.044 64.087 63.100 -0.096 0.000 0.820 30 P CB 0.488 32.049 31.700 -0.232 0.000 0.778 31 L N -3.549 117.772 121.223 0.164 0.000 2.803 31 L HA 0.269 4.609 4.340 -0.000 0.000 0.246 31 L C 1.918 178.698 176.870 -0.150 0.000 1.100 31 L CA 0.628 55.403 54.840 -0.107 0.000 0.919 31 L CB -0.310 41.519 42.059 -0.383 0.000 1.285 31 L HN -0.227 nan 8.230 nan 0.000 0.522 32 Y N -1.110 119.281 120.300 0.152 0.000 2.444 32 Y HA 0.413 4.963 4.550 -0.000 0.000 0.249 32 Y C 1.959 177.875 175.900 0.026 0.000 1.134 32 Y CA 0.043 58.103 58.100 -0.066 0.000 1.261 32 Y CB 0.525 38.770 38.460 -0.358 0.000 1.143 32 Y HN 0.196 nan 8.280 nan 0.000 0.523 33 G N 1.580 110.530 108.800 0.250 0.000 2.451 33 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.253 33 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.253 33 G C 0.567 175.560 174.900 0.156 0.000 1.033 33 G CA 0.851 46.063 45.100 0.187 0.000 0.633 33 G HN 0.464 nan 8.290 nan 0.000 0.537 34 K N 1.005 121.485 120.400 0.134 0.000 2.561 34 K HA 0.355 4.675 4.320 -0.000 0.000 0.280 34 K C 0.285 176.925 176.600 0.066 0.000 0.975 34 K CA 0.097 56.429 56.287 0.075 0.000 1.024 34 K CB 0.793 33.316 32.500 0.038 0.000 0.883 34 K HN 0.409 nan 8.250 nan 0.000 0.496 35 V N 6.081 126.007 119.914 0.019 0.000 2.421 35 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 35 V C 0.663 176.689 176.094 -0.114 0.000 1.031 35 V CA -0.292 61.988 62.300 -0.033 0.000 1.032 35 V CB -1.133 30.676 31.823 -0.024 0.000 1.009 35 V HN 0.788 nan 8.190 nan 0.000 0.477 36 I N 2.076 122.487 120.570 -0.266 0.000 2.783 36 I HA 0.676 4.846 4.170 -0.000 0.000 0.312 36 I C -0.166 175.689 176.117 -0.436 0.000 0.988 36 I CA -0.808 60.304 61.300 -0.314 0.000 1.182 36 I CB 1.445 39.256 38.000 -0.315 0.000 1.368 36 I HN 0.446 nan 8.210 nan 0.000 0.511 37 K N 2.899 123.141 120.400 -0.263 0.000 2.203 37 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 37 K C -1.062 175.460 176.600 -0.130 0.000 0.944 37 K CA -0.835 55.339 56.287 -0.189 0.000 0.829 37 K CB 1.821 34.270 32.500 -0.085 0.000 1.125 37 K HN 0.724 nan 8.250 nan 0.000 0.430 38 R N 0.296 120.768 120.500 -0.046 0.000 2.836 38 R HA 0.439 4.779 4.340 -0.000 0.000 0.269 38 R C -1.510 174.834 176.300 0.074 0.000 1.010 38 R CA -0.397 55.737 56.100 0.056 0.000 0.930 38 R CB 1.961 32.377 30.300 0.194 0.000 1.218 38 R HN 0.819 nan 8.270 nan 0.000 0.473 39 S N 0.565 116.313 115.700 0.080 0.000 2.651 39 S HA 0.743 5.213 4.470 -0.000 0.000 0.279 39 S C -1.389 173.245 174.600 0.057 0.000 1.148 39 S CA -0.903 57.338 58.200 0.067 0.000 0.837 39 S CB 2.188 65.421 63.200 0.055 0.000 1.138 39 S HN 0.548 nan 8.310 nan 0.000 0.478 40 K N 0.203 120.629 120.400 0.043 0.000 2.569 40 K HA 0.367 4.687 4.320 -0.000 0.000 0.259 40 K C -1.995 174.585 176.600 -0.033 0.000 0.932 40 K CA -0.499 55.772 56.287 -0.026 0.000 0.833 40 K CB 1.627 34.088 32.500 -0.065 0.000 1.340 40 K HN 0.721 nan 8.250 nan 0.000 0.429 41 K N 3.230 123.558 120.400 -0.120 0.000 2.263 41 K HA 0.280 4.600 4.320 -0.000 0.000 0.272 41 K C -1.297 175.225 176.600 -0.130 0.000 1.033 41 K CA -0.616 55.615 56.287 -0.092 0.000 0.884 41 K CB 0.822 33.259 32.500 -0.106 0.000 1.107 41 K HN 0.328 nan 8.250 nan 0.000 0.460 42 Y N 1.944 122.170 120.300 -0.124 0.000 2.342 42 Y HA 0.268 4.818 4.550 -0.000 0.000 0.334 42 Y C 0.270 176.140 175.900 -0.051 0.000 1.067 42 Y CA -0.864 57.174 58.100 -0.103 0.000 1.128 42 Y CB 1.089 39.385 38.460 -0.274 0.000 1.200 42 Y HN 0.285 nan 8.280 nan 0.000 0.464 43 L N 4.006 125.325 121.223 0.160 0.000 2.268 43 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 43 L C 0.008 176.976 176.870 0.163 0.000 1.064 43 L CA -0.575 54.337 54.840 0.120 0.000 0.824 43 L CB 0.260 42.375 42.059 0.094 0.000 1.202 43 L HN 0.715 nan 8.230 nan 0.000 0.433 44 A N 2.604 125.492 122.820 0.113 0.000 2.292 44 A HA 0.377 4.697 4.320 -0.000 0.000 0.319 44 A C -0.686 176.973 177.584 0.125 0.000 1.206 44 A CA -0.570 51.537 52.037 0.117 0.000 0.835 44 A CB 0.506 19.514 19.000 0.012 0.000 1.164 44 A HN 0.714 nan 8.150 nan 0.000 0.505 45 H N 1.300 120.394 119.070 0.040 0.000 2.848 45 H HA 0.372 4.928 4.556 -0.000 0.000 0.317 45 H C -1.027 174.318 175.328 0.027 0.000 1.046 45 H CA 0.431 56.499 56.048 0.034 0.000 1.470 45 H CB 0.759 30.543 29.762 0.036 0.000 1.483 45 H HN 0.536 nan 8.280 nan 0.000 0.548 46 D N 6.459 126.687 120.400 -0.287 0.000 2.400 46 D HA 0.224 4.864 4.640 -0.000 0.000 0.272 46 D C -2.085 174.030 176.300 -0.308 0.000 1.220 46 D CA -2.293 51.583 54.000 -0.207 0.000 0.897 46 D CB 1.084 41.912 40.800 0.048 0.000 1.134 46 D HN 0.343 nan 8.370 nan 0.000 0.507 47 P HA -0.155 nan 4.420 nan 0.000 0.215 47 P C 0.623 177.872 177.300 -0.085 0.000 1.163 47 P CA 1.263 64.198 63.100 -0.276 0.000 0.894 47 P CB 0.255 31.848 31.700 -0.179 0.000 0.791 48 E N -0.488 119.679 120.200 -0.056 0.000 2.516 48 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 48 E C 0.164 176.753 176.600 -0.018 0.000 1.069 48 E CA 0.106 56.491 56.400 -0.025 0.000 0.876 48 E CB -0.577 29.108 29.700 -0.025 0.000 0.843 48 E HN 0.210 nan 8.360 nan 0.000 0.530 49 E N 0.210 120.409 120.200 -0.002 0.000 2.450 49 E HA -0.310 4.040 4.350 -0.000 0.000 0.244 49 E C 0.899 177.496 176.600 -0.005 0.000 1.226 49 E CA 0.913 57.323 56.400 0.016 0.000 0.720 49 E CB -0.892 28.814 29.700 0.009 0.000 1.254 49 E HN 0.414 nan 8.360 nan 0.000 0.399 50 K N -0.594 119.787 120.400 -0.030 0.000 1.980 50 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 50 K C 0.410 176.854 176.600 -0.260 0.000 1.043 50 K CA 0.817 56.986 56.287 -0.196 0.000 0.938 50 K CB 0.008 32.289 32.500 -0.366 0.000 0.724 50 K HN 0.049 nan 8.250 nan 0.000 0.438 51 Y N 2.505 122.789 120.300 -0.027 0.000 2.721 51 Y HA -0.023 4.527 4.550 -0.000 0.000 0.329 51 Y C 0.419 176.310 175.900 -0.015 0.000 1.211 51 Y CA 0.354 58.442 58.100 -0.021 0.000 1.512 51 Y CB 0.334 38.780 38.460 -0.023 0.000 1.249 51 Y HN 0.015 nan 8.280 nan 0.000 0.549 52 K N 2.063 122.505 120.400 0.069 0.000 2.245 52 K HA 0.458 4.778 4.320 -0.000 0.000 0.234 52 K C -0.924 175.711 176.600 0.058 0.000 1.021 52 K CA -1.386 54.928 56.287 0.045 0.000 0.898 52 K CB 1.239 33.744 32.500 0.008 0.000 1.163 52 K HN 0.337 nan 8.250 nan 0.000 0.459 53 L N 0.962 122.209 121.223 0.040 0.000 2.485 53 L HA 0.105 4.445 4.340 -0.000 0.000 0.275 53 L C 1.106 177.995 176.870 0.031 0.000 1.207 53 L CA 1.955 56.816 54.840 0.036 0.000 0.855 53 L CB 0.018 42.096 42.059 0.033 0.000 1.114 53 L HN 0.952 nan 8.230 nan 0.000 0.485 54 G N 1.960 110.776 108.800 0.027 0.000 2.176 54 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 54 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 54 G C 0.240 175.154 174.900 0.024 0.000 0.979 54 G CA 0.201 45.314 45.100 0.022 0.000 0.641 54 G HN 0.648 nan 8.290 nan 0.000 0.530 55 D N -0.116 120.307 120.400 0.039 0.000 2.344 55 D HA 0.461 5.101 4.640 -0.000 0.000 0.244 55 D C 0.363 176.683 176.300 0.033 0.000 1.134 55 D CA 0.064 54.097 54.000 0.055 0.000 0.930 55 D CB 1.873 42.747 40.800 0.123 0.000 1.175 55 D HN 0.093 nan 8.370 nan 0.000 0.437 56 V N 2.245 122.178 119.914 0.032 0.000 2.357 56 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 56 V C 0.367 176.465 176.094 0.007 0.000 1.018 56 V CA -0.541 61.761 62.300 0.004 0.000 0.841 56 V CB 1.329 33.152 31.823 0.000 0.000 0.991 56 V HN 0.391 nan 8.190 nan 0.000 0.437 57 V N 2.116 122.009 119.914 -0.036 0.000 3.126 57 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 57 V C -0.523 175.509 176.094 -0.104 0.000 1.138 57 V CA -0.934 61.327 62.300 -0.066 0.000 1.034 57 V CB 2.371 34.092 31.823 -0.170 0.000 1.075 57 V HN 0.743 nan 8.190 nan 0.000 0.442 58 E N 1.620 121.757 120.200 -0.106 0.000 2.166 58 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 58 E C -1.254 175.262 176.600 -0.141 0.000 0.941 58 E CA -0.761 55.575 56.400 -0.108 0.000 0.784 58 E CB 2.129 31.793 29.700 -0.060 0.000 1.115 58 E HN 0.467 nan 8.360 nan 0.000 0.399 59 I N 3.031 123.496 120.570 -0.175 0.000 2.577 59 I HA 0.379 4.549 4.170 -0.000 0.000 0.305 59 I C 0.007 176.120 176.117 -0.006 0.000 0.986 59 I CA -0.848 60.357 61.300 -0.159 0.000 1.189 59 I CB 1.399 39.150 38.000 -0.414 0.000 1.355 59 I HN 0.497 nan 8.210 nan 0.000 0.476 60 I N 3.939 124.619 120.570 0.184 0.000 2.582 60 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 60 I C 0.032 176.318 176.117 0.282 0.000 1.066 60 I CA -0.645 60.781 61.300 0.209 0.000 1.053 60 I CB 1.941 39.987 38.000 0.076 0.000 1.241 60 I HN 0.658 nan 8.210 nan 0.000 0.421 61 E N 4.552 124.823 120.200 0.118 0.000 2.493 61 E HA 0.175 4.525 4.350 -0.000 0.000 0.255 61 E C -0.972 175.480 176.600 -0.246 0.000 0.999 61 E CA 0.372 56.577 56.400 -0.324 0.000 0.934 61 E CB 0.617 30.218 29.700 -0.165 0.000 0.940 61 E HN 0.573 nan 8.360 nan 0.000 0.473 62 S N 3.508 118.996 115.700 -0.355 0.000 2.740 62 S HA 0.403 4.873 4.470 -0.000 0.000 0.300 62 S C -0.720 173.777 174.600 -0.171 0.000 1.147 62 S CA -0.935 57.159 58.200 -0.178 0.000 0.871 62 S CB 1.411 64.558 63.200 -0.089 0.000 1.173 62 S HN 0.567 nan 8.310 nan 0.000 0.510 63 R N 1.296 121.734 120.500 -0.102 0.000 2.543 63 R HA 0.244 4.584 4.340 -0.000 0.000 0.277 63 R C -2.698 173.547 176.300 -0.091 0.000 1.074 63 R CA -1.393 54.655 56.100 -0.086 0.000 1.076 63 R CB -0.146 30.120 30.300 -0.057 0.000 0.993 63 R HN 0.263 nan 8.270 nan 0.000 0.459 64 P HA -0.086 nan 4.420 nan 0.000 0.261 64 P C -0.051 177.199 177.300 -0.084 0.000 1.165 64 P CA 0.682 63.736 63.100 -0.077 0.000 0.759 64 P CB 0.347 32.011 31.700 -0.060 0.000 0.772 65 I N 0.261 120.772 120.570 -0.098 0.000 4.139 65 I HA 0.104 4.274 4.170 -0.000 0.000 0.320 65 I C 0.943 176.986 176.117 -0.122 0.000 1.290 65 I CA 0.466 61.672 61.300 -0.157 0.000 1.253 65 I CB 0.453 38.291 38.000 -0.270 0.000 1.122 65 I HN 0.347 nan 8.210 nan 0.000 0.421 66 S N 0.258 115.915 115.700 -0.072 0.000 2.636 66 S HA 0.275 4.745 4.470 -0.000 0.000 0.266 66 S C -1.172 173.415 174.600 -0.022 0.000 1.147 66 S CA -0.816 57.358 58.200 -0.043 0.000 0.815 66 S CB 1.398 64.579 63.200 -0.032 0.000 1.119 66 S HN 0.117 nan 8.310 nan 0.000 0.470 67 K N 0.748 121.141 120.400 -0.011 0.000 2.180 67 K HA 0.343 4.663 4.320 -0.000 0.000 0.251 67 K C 0.115 176.719 176.600 0.007 0.000 1.014 67 K CA 0.079 56.364 56.287 -0.004 0.000 0.913 67 K CB 0.184 32.683 32.500 -0.002 0.000 1.008 67 K HN 0.762 nan 8.250 nan 0.000 0.490 68 R N 1.398 121.905 120.500 0.012 0.000 3.158 68 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 68 R C -1.513 174.815 176.300 0.047 0.000 0.900 68 R CA 1.764 57.879 56.100 0.026 0.000 0.618 68 R CB -1.512 28.799 30.300 0.019 0.000 1.061 68 R HN 0.724 nan 8.270 nan 0.000 0.471 69 K N 0.964 121.397 120.400 0.055 0.000 2.372 69 K HA 0.182 4.502 4.320 -0.000 0.000 0.354 69 K C -1.118 175.509 176.600 0.044 0.000 1.394 69 K CA -0.656 55.679 56.287 0.080 0.000 1.138 69 K CB 0.442 32.969 32.500 0.045 0.000 1.399 69 K HN 0.224 nan 8.250 nan 0.000 0.480 70 R N 2.684 123.230 120.500 0.077 0.000 2.637 70 R HA 0.368 4.708 4.340 -0.000 0.000 0.446 70 R C -1.473 174.626 176.300 -0.336 0.000 1.024 70 R CA -0.117 55.908 56.100 -0.126 0.000 1.080 70 R CB 0.395 30.568 30.300 -0.212 0.000 1.421 70 R HN 0.258 nan 8.270 nan 0.000 0.593 71 F N -0.784 119.194 119.950 0.047 0.000 2.613 71 F HA 0.568 5.095 4.527 -0.000 0.000 0.310 71 F C 0.095 175.911 175.800 0.027 0.000 1.085 71 F CA -0.831 57.182 58.000 0.021 0.000 0.945 71 F CB 1.890 40.894 39.000 0.007 0.000 1.298 71 F HN -0.293 nan 8.300 nan 0.000 0.455 72 R N 0.820 121.443 120.500 0.206 0.000 2.740 72 R HA 0.665 5.005 4.340 -0.000 0.000 0.282 72 R C -1.507 174.802 176.300 0.015 0.000 0.969 72 R CA -1.192 54.977 56.100 0.115 0.000 0.918 72 R CB 2.336 32.695 30.300 0.099 0.000 1.175 72 R HN 0.354 nan 8.270 nan 0.000 0.464 73 V N 4.826 124.675 119.914 -0.110 0.000 2.377 73 V HA -0.034 4.086 4.120 -0.000 0.000 0.254 73 V C 1.785 177.767 176.094 -0.186 0.000 1.060 73 V CA 0.338 62.450 62.300 -0.313 0.000 1.068 73 V CB 0.067 31.402 31.823 -0.814 0.000 1.113 73 V HN 0.775 nan 8.190 nan 0.000 0.484 74 L N 5.259 126.424 121.223 -0.098 0.000 1.989 74 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 74 L C 1.323 178.202 176.870 0.015 0.000 1.071 74 L CA 1.790 56.617 54.840 -0.023 0.000 0.749 74 L CB 0.075 42.127 42.059 -0.013 0.000 0.890 74 L HN 0.843 nan 8.230 nan 0.000 0.431 75 R N -1.625 118.879 120.500 0.007 0.000 2.752 75 R HA 0.349 4.689 4.340 -0.000 0.000 0.277 75 R C -1.652 174.725 176.300 0.129 0.000 1.024 75 R CA -0.884 55.281 56.100 0.107 0.000 0.866 75 R CB 0.890 31.232 30.300 0.069 0.000 1.278 75 R HN 0.080 nan 8.270 nan 0.000 0.473 76 L N 1.856 123.202 121.223 0.206 0.000 2.334 76 L HA 0.426 4.766 4.340 -0.000 0.000 0.277 76 L C -0.170 176.748 176.870 0.079 0.000 1.075 76 L CA -0.559 54.393 54.840 0.188 0.000 0.804 76 L CB 1.838 44.013 42.059 0.195 0.000 1.174 76 L HN 0.663 nan 8.230 nan 0.000 0.438 77 V N 2.650 122.596 119.914 0.053 0.000 2.785 77 V HA 0.147 4.267 4.120 -0.000 0.000 0.226 77 V C -0.001 176.107 176.094 0.023 0.000 1.127 77 V CA 0.506 62.821 62.300 0.025 0.000 1.193 77 V CB 0.101 31.929 31.823 0.008 0.000 0.926 77 V HN 0.922 nan 8.190 nan 0.000 0.507 78 E N -0.137 120.075 120.200 0.021 0.000 2.266 78 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 78 E C -0.736 175.877 176.600 0.021 0.000 0.879 78 E CA -0.385 56.024 56.400 0.016 0.000 0.762 78 E CB 2.097 31.802 29.700 0.009 0.000 1.199 78 E HN 0.182 nan 8.360 nan 0.000 0.422 79 S N 2.065 117.775 115.700 0.017 0.000 2.730 79 S HA 0.627 5.097 4.470 -0.000 0.000 0.284 79 S C 0.420 175.028 174.600 0.012 0.000 1.153 79 S CA 0.273 58.484 58.200 0.017 0.000 0.995 79 S CB 0.557 63.761 63.200 0.006 0.000 1.058 79 S HN 1.296 nan 8.310 nan 0.000 0.552 80 G N 1.912 110.720 108.800 0.012 0.000 2.438 80 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.191 80 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.191 80 G C -0.158 174.748 174.900 0.010 0.000 0.240 80 G CA 0.811 45.917 45.100 0.010 0.000 1.036 80 G HN 1.185 nan 8.290 nan 0.000 0.458 81 R N 1.758 122.265 120.500 0.012 0.000 2.986 81 R HA 0.231 4.571 4.340 -0.000 0.000 0.193 81 R C 0.970 177.279 176.300 0.014 0.000 1.533 81 R CA -0.846 55.260 56.100 0.011 0.000 1.112 81 R CB -0.457 29.848 30.300 0.009 0.000 1.546 81 R HN 0.207 nan 8.270 nan 0.000 0.605 82 M N 1.179 120.789 119.600 0.016 0.000 2.358 82 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 82 M C 1.492 177.806 176.300 0.023 0.000 1.064 82 M CA 1.626 56.939 55.300 0.022 0.000 1.093 82 M CB -0.936 31.676 32.600 0.020 0.000 1.401 82 M HN 0.635 nan 8.290 nan 0.000 0.440 83 D N 0.743 121.154 120.400 0.018 0.000 2.191 83 D HA -0.247 4.393 4.640 -0.000 0.000 0.195 83 D C 2.027 178.342 176.300 0.024 0.000 1.003 83 D CA 1.517 55.527 54.000 0.017 0.000 0.867 83 D CB -0.836 39.971 40.800 0.012 0.000 0.926 83 D HN 0.388 nan 8.370 nan 0.000 0.450 84 L N 0.107 121.345 121.223 0.025 0.000 2.044 84 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 84 L C 2.964 179.868 176.870 0.057 0.000 1.075 84 L CA 0.626 55.485 54.840 0.031 0.000 0.747 84 L CB -0.232 41.836 42.059 0.016 0.000 0.903 84 L HN -0.046 nan 8.230 nan 0.000 0.435 85 V N -0.205 119.743 119.914 0.057 0.000 2.380 85 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 85 V C 2.536 178.699 176.094 0.114 0.000 1.063 85 V CA 1.550 63.911 62.300 0.101 0.000 1.055 85 V CB -0.530 31.338 31.823 0.076 0.000 0.657 85 V HN 0.442 nan 8.190 nan 0.000 0.455 86 E N 0.477 120.714 120.200 0.061 0.000 2.023 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 86 E C 2.229 178.849 176.600 0.033 0.000 1.003 86 E CA 1.426 57.847 56.400 0.034 0.000 0.809 86 E CB -0.428 29.284 29.700 0.020 0.000 0.755 86 E HN 0.581 nan 8.360 nan 0.000 0.449 87 K N -0.214 120.215 120.400 0.048 0.000 2.089 87 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 87 K C 2.255 178.894 176.600 0.065 0.000 1.048 87 K CA 1.782 58.098 56.287 0.048 0.000 0.926 87 K CB -0.388 32.146 32.500 0.056 0.000 0.714 87 K HN 0.137 nan 8.250 nan 0.000 0.448 88 Y N 1.479 121.757 120.300 -0.035 0.000 2.130 88 Y HA -0.139 4.411 4.550 -0.000 0.000 0.287 88 Y C 1.868 177.717 175.900 -0.084 0.000 1.124 88 Y CA 1.225 59.291 58.100 -0.057 0.000 1.118 88 Y CB -0.468 37.966 38.460 -0.044 0.000 0.994 88 Y HN -0.089 nan 8.280 nan 0.000 0.497 89 L N -0.113 120.997 121.223 -0.189 0.000 1.990 89 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 89 L C 2.496 179.211 176.870 -0.259 0.000 1.072 89 L CA 2.040 56.709 54.840 -0.284 0.000 0.755 89 L CB -0.803 41.203 42.059 -0.087 0.000 0.889 89 L HN 0.304 nan 8.230 nan 0.000 0.432 90 I N -0.837 119.645 120.570 -0.147 0.000 2.208 90 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 90 I C 2.860 178.888 176.117 -0.150 0.000 1.097 90 I CA 1.143 62.376 61.300 -0.111 0.000 1.363 90 I CB -0.479 37.490 38.000 -0.053 0.000 1.051 90 I HN 0.267 nan 8.210 nan 0.000 0.413 91 R N 1.209 121.600 120.500 -0.181 0.000 2.096 91 R HA -0.252 4.088 4.340 -0.000 0.000 0.240 91 R C 2.556 178.594 176.300 -0.437 0.000 1.139 91 R CA 2.008 57.991 56.100 -0.195 0.000 0.952 91 R CB -0.337 29.862 30.300 -0.169 0.000 0.854 91 R HN 0.300 nan 8.270 nan 0.000 0.436 92 R N 0.572 120.676 120.500 -0.659 0.000 2.073 92 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 92 R C 2.286 178.356 176.300 -0.384 0.000 1.134 92 R CA 2.090 57.701 56.100 -0.815 0.000 0.952 92 R CB -0.376 29.501 30.300 -0.705 0.000 0.850 92 R HN 0.371 nan 8.270 nan 0.000 0.433 93 Q N 0.183 119.838 119.800 -0.242 0.000 2.217 93 Q HA -0.196 4.144 4.340 -0.000 0.000 0.209 93 Q C 1.462 177.451 176.000 -0.018 0.000 0.988 93 Q CA 2.072 57.812 55.803 -0.105 0.000 0.878 93 Q CB -0.011 28.674 28.738 -0.087 0.000 0.909 93 Q HN 0.435 nan 8.270 nan 0.000 0.424 94 N N -0.923 117.790 118.700 0.022 0.000 2.331 94 N HA -0.124 4.616 4.740 -0.000 0.000 0.180 94 N C 1.283 176.927 175.510 0.225 0.000 1.019 94 N CA 0.811 53.929 53.050 0.114 0.000 0.881 94 N CB -0.211 38.353 38.487 0.129 0.000 0.972 94 N HN 0.321 nan 8.380 nan 0.000 0.435 95 Y N 2.175 122.450 120.300 -0.041 0.000 2.053 95 Y HA -0.169 4.381 4.550 -0.000 0.000 0.277 95 Y C 2.532 178.417 175.900 -0.025 0.000 1.159 95 Y CA 0.881 58.962 58.100 -0.032 0.000 1.125 95 Y CB -1.181 37.256 38.460 -0.039 0.000 0.969 95 Y HN 0.161 nan 8.280 nan 0.000 0.492 96 Q N 1.370 121.266 119.800 0.160 0.000 2.592 96 Q HA -0.156 4.184 4.340 -0.000 0.000 0.219 96 Q C 1.170 177.198 176.000 0.046 0.000 0.984 96 Q CA 1.563 57.410 55.803 0.074 0.000 0.911 96 Q CB -0.283 28.480 28.738 0.041 0.000 0.962 96 Q HN 0.653 nan 8.270 nan 0.000 0.532 97 S N 0.192 115.922 115.700 0.049 0.000 3.169 97 S HA 0.078 4.548 4.470 -0.000 0.000 0.174 97 S C 0.788 175.392 174.600 0.007 0.000 0.696 97 S CA 0.165 58.379 58.200 0.025 0.000 0.819 97 S CB -1.043 62.173 63.200 0.026 0.000 0.867 97 S HN 0.342 nan 8.310 nan 0.000 0.680 98 L N 2.992 124.215 121.223 0.000 0.000 6.036 98 L HA 0.212 4.552 4.340 -0.000 0.000 0.330 98 L C 0.527 177.373 176.870 -0.040 0.000 1.629 98 L CA 0.755 55.581 54.840 -0.024 0.000 0.953 98 L CB -1.745 40.291 42.059 -0.038 0.000 1.495 98 L HN 0.650 nan 8.230 nan 0.000 0.327 99 S N -0.744 114.940 115.700 -0.025 0.000 3.798 99 S HA 0.218 4.688 4.470 -0.000 0.000 0.227 99 S C 1.204 175.794 174.600 -0.017 0.000 1.126 99 S CA -0.129 58.055 58.200 -0.027 0.000 1.030 99 S CB 0.147 63.332 63.200 -0.024 0.000 1.189 99 S HN 0.440 nan 8.310 nan 0.000 0.464 100 K N -0.466 119.927 120.400 -0.011 0.000 2.567 100 K HA 0.399 4.719 4.320 -0.000 0.000 0.218 100 K C 1.207 177.804 176.600 -0.005 0.000 1.440 100 K CA -0.258 56.024 56.287 -0.008 0.000 0.995 100 K CB 0.867 33.364 32.500 -0.005 0.000 1.186 100 K HN 0.039 nan 8.250 nan 0.000 0.593 101 R N -0.080 120.418 120.500 -0.004 0.000 1.889 101 R HA 0.390 4.730 4.340 -0.000 0.000 0.134 101 R C 0.304 176.603 176.300 -0.002 0.000 2.065 101 R CA 0.698 56.797 56.100 -0.002 0.000 1.705 101 R CB 0.254 30.554 30.300 0.001 0.000 1.387 101 R HN 0.144 nan 8.270 nan 0.000 0.484 102 G N -0.800 108.000 108.800 0.000 0.000 2.402 102 G HA2 0.355 4.315 3.960 -0.000 0.000 0.301 102 G HA3 0.355 4.315 3.960 -0.000 0.000 0.301 102 G C -1.216 173.688 174.900 0.006 0.000 1.615 102 G CA -0.298 44.803 45.100 0.001 0.000 0.889 102 G HN 0.444 nan 8.290 nan 0.000 0.647 103 G N 1.783 110.588 108.800 0.008 0.000 2.428 103 G HA2 0.508 4.468 3.960 -0.000 0.000 0.320 103 G HA3 0.508 4.468 3.960 -0.000 0.000 0.320 103 G C 0.788 175.695 174.900 0.012 0.000 1.098 103 G CA -0.327 44.782 45.100 0.015 0.000 0.984 103 G HN 0.596 nan 8.290 nan 0.000 0.444 104 K N 1.165 121.570 120.400 0.009 0.000 2.610 104 K HA -0.030 4.290 4.320 -0.000 0.000 0.139 104 K C 0.906 177.510 176.600 0.006 0.000 0.668 104 K CA 1.537 57.828 56.287 0.006 0.000 0.842 104 K CB -0.669 31.834 32.500 0.004 0.000 0.257 104 K HN 1.252 nan 8.250 nan 0.000 1.066 105 A N 0.000 122.823 122.820 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 52.040 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