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 1xmo_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 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 0.753 121.155 120.400 0.002 0.000 2.472 3 K HA 0.141 4.461 4.320 -0.000 0.000 0.280 3 K C 0.455 177.075 176.600 0.033 0.000 1.028 3 K CA -0.082 56.210 56.287 0.009 0.000 1.045 3 K CB 0.361 32.864 32.500 0.005 0.000 0.902 3 K HN 0.241 nan 8.250 nan 0.000 0.478 4 K N 1.967 122.402 120.400 0.059 0.000 2.469 4 K HA 0.039 4.359 4.320 -0.000 0.000 0.274 4 K C -0.968 175.681 176.600 0.081 0.000 0.983 4 K CA 0.051 56.384 56.287 0.076 0.000 0.974 4 K CB 0.657 33.230 32.500 0.123 0.000 0.913 4 K HN 0.292 nan 8.250 nan 0.000 0.493 5 V N 5.191 125.108 119.914 0.006 0.000 2.577 5 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 5 V C -0.552 175.468 176.094 -0.123 0.000 1.042 5 V CA -0.918 61.355 62.300 -0.045 0.000 0.872 5 V CB 1.241 33.047 31.823 -0.029 0.000 0.998 5 V HN 0.581 nan 8.190 nan 0.000 0.423 6 L N 2.891 123.974 121.223 -0.233 0.000 2.354 6 L HA 0.756 5.096 4.340 -0.000 0.000 0.269 6 L C -0.134 176.607 176.870 -0.215 0.000 1.005 6 L CA -0.445 54.237 54.840 -0.264 0.000 0.819 6 L CB 2.674 44.438 42.059 -0.492 0.000 1.311 6 L HN 0.582 nan 8.230 nan 0.000 0.423 7 T N 0.913 115.381 114.554 -0.145 0.000 2.797 7 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 7 T C 0.137 174.777 174.700 -0.100 0.000 0.991 7 T CA -0.464 61.568 62.100 -0.113 0.000 0.979 7 T CB 1.943 70.768 68.868 -0.071 0.000 0.943 7 T HN 0.852 nan 8.240 nan 0.000 0.444 8 G N 1.055 109.790 108.800 -0.108 0.000 3.058 8 G HA2 0.709 4.669 3.960 -0.000 0.000 0.282 8 G HA3 0.709 4.669 3.960 -0.000 0.000 0.282 8 G C -1.561 173.287 174.900 -0.086 0.000 1.248 8 G CA -0.637 44.411 45.100 -0.086 0.000 0.822 8 G HN 0.696 nan 8.290 nan 0.000 0.579 9 V N 0.001 119.860 119.914 -0.092 0.000 2.656 9 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 9 V C -0.047 175.980 176.094 -0.112 0.000 1.051 9 V CA -0.815 61.432 62.300 -0.089 0.000 0.893 9 V CB 1.605 33.379 31.823 -0.083 0.000 0.999 9 V HN 0.558 nan 8.190 nan 0.000 0.426 10 V N 4.637 124.499 119.914 -0.086 0.000 2.555 10 V HA 0.194 4.314 4.120 -0.000 0.000 0.286 10 V C 0.920 176.955 176.094 -0.099 0.000 1.044 10 V CA 0.590 62.842 62.300 -0.081 0.000 1.026 10 V CB 1.373 33.180 31.823 -0.027 0.000 0.981 10 V HN 0.897 nan 8.190 nan 0.000 0.480 11 V N 1.051 120.876 119.914 -0.148 0.000 3.398 11 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 11 V C 0.313 176.372 176.094 -0.057 0.000 1.496 11 V CA 0.281 62.469 62.300 -0.186 0.000 1.044 11 V CB 0.566 32.009 31.823 -0.634 0.000 0.880 11 V HN 0.693 nan 8.190 nan 0.000 0.443 12 S N 0.086 115.767 115.700 -0.033 0.000 2.546 12 S HA 0.628 5.098 4.470 -0.000 0.000 0.272 12 S C -0.653 173.962 174.600 0.025 0.000 1.140 12 S CA 0.131 58.345 58.200 0.022 0.000 0.920 12 S CB 2.235 65.454 63.200 0.031 0.000 1.083 12 S HN 0.384 nan 8.310 nan 0.000 0.476 13 D N 2.180 122.602 120.400 0.037 0.000 2.525 13 D HA 0.243 4.883 4.640 -0.000 0.000 0.231 13 D C 0.739 177.062 176.300 0.038 0.000 1.216 13 D CA 0.168 54.191 54.000 0.039 0.000 0.813 13 D CB 0.348 41.171 40.800 0.038 0.000 1.108 13 D HN 0.454 nan 8.370 nan 0.000 0.524 14 K N -0.133 120.290 120.400 0.039 0.000 2.589 14 K HA 0.054 4.374 4.320 -0.000 0.000 0.195 14 K C 0.858 177.480 176.600 0.037 0.000 1.040 14 K CA 0.658 56.966 56.287 0.036 0.000 0.950 14 K CB -0.125 32.397 32.500 0.037 0.000 0.781 14 K HN 0.290 nan 8.250 nan 0.000 0.486 15 M N 0.236 119.861 119.600 0.041 0.000 2.706 15 M HA 0.207 4.687 4.480 -0.000 0.000 0.304 15 M C -0.339 175.988 176.300 0.045 0.000 1.217 15 M CA -0.723 54.604 55.300 0.045 0.000 0.922 15 M CB 1.631 34.263 32.600 0.053 0.000 1.637 15 M HN -0.086 nan 8.290 nan 0.000 0.492 16 Q N 0.833 120.663 119.800 0.049 0.000 2.274 16 Q HA 0.272 4.612 4.340 -0.000 0.000 0.256 16 Q C -0.592 175.447 176.000 0.066 0.000 0.927 16 Q CA -0.453 55.379 55.803 0.049 0.000 0.939 16 Q CB 0.879 29.644 28.738 0.045 0.000 1.201 16 Q HN 0.514 nan 8.270 nan 0.000 0.426 17 K N 0.159 120.589 120.400 0.050 0.000 2.960 17 K HA -0.194 4.126 4.320 -0.000 0.000 0.259 17 K C -0.672 175.974 176.600 0.077 0.000 1.025 17 K CA 0.960 57.269 56.287 0.037 0.000 0.756 17 K CB -1.584 30.966 32.500 0.084 0.000 1.221 17 K HN 0.675 nan 8.250 nan 0.000 0.483 18 T N -0.316 114.287 114.554 0.083 0.000 2.916 18 T HA 0.566 4.916 4.350 -0.000 0.000 0.305 18 T C -0.748 173.997 174.700 0.076 0.000 1.119 18 T CA -0.585 61.578 62.100 0.105 0.000 1.008 18 T CB 2.625 71.563 68.868 0.117 0.000 1.129 18 T HN 0.178 nan 8.240 nan 0.000 0.480 19 V N -0.676 119.279 119.914 0.069 0.000 2.655 19 V HA 0.635 4.755 4.120 -0.000 0.000 0.301 19 V C -0.164 175.944 176.094 0.023 0.000 1.082 19 V CA -0.862 61.463 62.300 0.041 0.000 0.899 19 V CB 1.223 33.065 31.823 0.031 0.000 1.014 19 V HN 0.856 nan 8.190 nan 0.000 0.429 20 T N 4.272 118.832 114.554 0.010 0.000 2.888 20 T HA 0.474 4.824 4.350 -0.000 0.000 0.301 20 T C -0.006 174.657 174.700 -0.061 0.000 1.001 20 T CA 0.146 62.238 62.100 -0.014 0.000 1.147 20 T CB 1.058 69.906 68.868 -0.033 0.000 0.931 20 T HN 0.793 nan 8.240 nan 0.000 0.541 21 V N 5.116 125.001 119.914 -0.047 0.000 2.409 21 V HA 0.297 4.417 4.120 -0.000 0.000 0.290 21 V C -0.259 175.794 176.094 -0.068 0.000 1.017 21 V CA -0.953 61.301 62.300 -0.076 0.000 0.841 21 V CB 1.515 33.297 31.823 -0.070 0.000 1.003 21 V HN 0.661 nan 8.190 nan 0.000 0.426 22 L N 6.758 127.890 121.223 -0.152 0.000 2.360 22 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 22 L C -0.255 176.582 176.870 -0.055 0.000 1.121 22 L CA 0.598 55.351 54.840 -0.144 0.000 0.845 22 L CB 1.234 43.142 42.059 -0.252 0.000 1.143 22 L HN 0.448 nan 8.230 nan 0.000 0.452 23 V N 5.928 125.849 119.914 0.011 0.000 2.376 23 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 23 V C 0.083 176.206 176.094 0.049 0.000 1.015 23 V CA -0.761 61.566 62.300 0.045 0.000 0.834 23 V CB 1.439 33.347 31.823 0.141 0.000 1.001 23 V HN 0.781 nan 8.190 nan 0.000 0.428 24 E N 3.392 123.609 120.200 0.029 0.000 2.345 24 E HA 0.537 4.887 4.350 -0.000 0.000 0.259 24 E C -0.015 176.624 176.600 0.066 0.000 1.117 24 E CA -0.653 55.773 56.400 0.043 0.000 0.913 24 E CB 1.386 31.102 29.700 0.026 0.000 1.057 24 E HN 0.488 nan 8.360 nan 0.000 0.432 25 R N 2.167 122.724 120.500 0.094 0.000 2.855 25 R HA 0.085 4.425 4.340 -0.000 0.000 0.261 25 R C -0.957 175.456 176.300 0.187 0.000 1.826 25 R CA -0.225 55.964 56.100 0.148 0.000 1.435 25 R CB 0.511 30.930 30.300 0.198 0.000 1.383 25 R HN 0.532 nan 8.270 nan 0.000 0.583 26 Q N 2.817 122.683 119.800 0.111 0.000 2.361 26 Q HA 0.202 4.542 4.340 -0.000 0.000 0.276 26 Q C -0.887 175.236 176.000 0.205 0.000 1.022 26 Q CA 0.756 56.600 55.803 0.069 0.000 0.898 26 Q CB 0.587 29.348 28.738 0.037 0.000 1.246 26 Q HN 0.496 nan 8.270 nan 0.000 0.410 27 F N 0.589 120.555 119.950 0.027 0.000 2.714 27 F HA 0.429 4.956 4.527 -0.000 0.000 0.313 27 F C -3.126 172.699 175.800 0.041 0.000 1.104 27 F CA -2.487 55.528 58.000 0.026 0.000 1.005 27 F CB 0.729 39.738 39.000 0.015 0.000 1.268 27 F HN 0.305 nan 8.300 nan 0.000 0.449 28 P HA 0.050 nan 4.420 nan 0.000 0.271 28 P C -0.842 176.699 177.300 0.402 0.000 1.216 28 P CA 0.288 63.537 63.100 0.247 0.000 0.771 28 P CB 0.728 32.539 31.700 0.184 0.000 0.864 29 H N 6.328 125.485 119.070 0.145 0.000 2.819 29 H HA 0.083 4.639 4.556 -0.000 0.000 0.303 29 H C -1.104 174.285 175.328 0.101 0.000 1.058 29 H CA -1.552 54.590 56.048 0.156 0.000 1.471 29 H CB 0.885 30.680 29.762 0.055 0.000 1.480 29 H HN 0.300 nan 8.280 nan 0.000 0.517 30 P HA -0.206 nan 4.420 nan 0.000 0.218 30 P C 1.170 178.500 177.300 0.050 0.000 1.146 30 P CA 0.979 64.067 63.100 -0.020 0.000 0.820 30 P CB 0.582 32.199 31.700 -0.140 0.000 0.778 31 L N -2.856 118.469 121.223 0.169 0.000 2.624 31 L HA 0.244 4.584 4.340 -0.000 0.000 0.222 31 L C 2.203 179.145 176.870 0.119 0.000 1.046 31 L CA 0.676 55.528 54.840 0.020 0.000 0.872 31 L CB -0.637 41.256 42.059 -0.277 0.000 1.190 31 L HN -0.224 nan 8.230 nan 0.000 0.487 32 Y N -0.412 119.984 120.300 0.160 0.000 2.466 32 Y HA 0.349 4.899 4.550 -0.000 0.000 0.272 32 Y C 1.898 177.769 175.900 -0.048 0.000 1.169 32 Y CA -0.035 57.995 58.100 -0.117 0.000 1.285 32 Y CB 0.329 38.529 38.460 -0.433 0.000 1.078 32 Y HN 0.371 nan 8.280 nan 0.000 0.523 33 G N 1.557 110.474 108.800 0.195 0.000 4.754 33 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.222 33 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.222 33 G C 0.492 175.455 174.900 0.105 0.000 1.377 33 G CA 0.415 45.597 45.100 0.136 0.000 0.942 33 G HN 0.442 nan 8.290 nan 0.000 0.671 34 K N 1.590 122.025 120.400 0.059 0.000 2.604 34 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 34 K C 0.196 176.809 176.600 0.022 0.000 0.975 34 K CA 0.481 56.781 56.287 0.023 0.000 1.066 34 K CB 0.407 32.900 32.500 -0.010 0.000 0.840 34 K HN 0.737 nan 8.250 nan 0.000 0.491 35 V N 6.208 126.118 119.914 -0.007 0.000 2.446 35 V HA 0.109 4.229 4.120 -0.000 0.000 0.276 35 V C 0.602 176.618 176.094 -0.131 0.000 1.030 35 V CA -0.197 62.073 62.300 -0.049 0.000 1.033 35 V CB -0.791 31.013 31.823 -0.032 0.000 0.993 35 V HN 0.736 nan 8.190 nan 0.000 0.477 36 I N 2.425 122.818 120.570 -0.295 0.000 2.428 36 I HA 0.629 4.799 4.170 -0.000 0.000 0.296 36 I C -0.030 175.827 176.117 -0.434 0.000 0.985 36 I CA -0.710 60.387 61.300 -0.338 0.000 1.260 36 I CB 1.130 38.920 38.000 -0.350 0.000 1.389 36 I HN 0.424 nan 8.210 nan 0.000 0.484 37 K N 4.127 124.391 120.400 -0.227 0.000 2.090 37 K HA 0.667 4.986 4.320 -0.000 0.000 0.249 37 K C -0.762 175.771 176.600 -0.112 0.000 0.995 37 K CA -0.900 55.302 56.287 -0.143 0.000 0.914 37 K CB 1.198 33.662 32.500 -0.060 0.000 1.057 37 K HN 0.771 nan 8.250 nan 0.000 0.462 38 R N 0.327 120.821 120.500 -0.011 0.000 2.907 38 R HA 0.112 4.452 4.340 -0.000 0.000 0.246 38 R C -1.620 174.733 176.300 0.088 0.000 1.082 38 R CA -0.212 55.922 56.100 0.057 0.000 1.003 38 R CB 0.952 31.331 30.300 0.131 0.000 1.261 38 R HN 0.857 nan 8.270 nan 0.000 0.474 39 S N 2.304 118.046 115.700 0.070 0.000 2.806 39 S HA 0.794 5.264 4.470 -0.000 0.000 0.315 39 S C -1.048 173.564 174.600 0.021 0.000 1.127 39 S CA -0.870 57.361 58.200 0.052 0.000 0.918 39 S CB 2.194 65.417 63.200 0.038 0.000 1.240 39 S HN 0.611 nan 8.310 nan 0.000 0.552 40 K N 0.071 120.453 120.400 -0.029 0.000 2.583 40 K HA 0.283 4.603 4.320 -0.000 0.000 0.260 40 K C -1.930 174.513 176.600 -0.263 0.000 0.931 40 K CA -0.477 55.719 56.287 -0.152 0.000 0.849 40 K CB 1.500 33.868 32.500 -0.219 0.000 1.347 40 K HN 0.706 nan 8.250 nan 0.000 0.425 41 K N 2.587 122.817 120.400 -0.283 0.000 2.144 41 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 41 K C -1.087 175.263 176.600 -0.417 0.000 1.005 41 K CA -0.456 55.683 56.287 -0.246 0.000 0.932 41 K CB 0.783 33.206 32.500 -0.130 0.000 1.021 41 K HN 0.373 nan 8.250 nan 0.000 0.462 42 Y N 0.988 121.248 120.300 -0.066 0.000 2.477 42 Y HA 0.303 4.853 4.550 -0.000 0.000 0.347 42 Y C -0.302 175.593 175.900 -0.008 0.000 0.981 42 Y CA -1.056 57.023 58.100 -0.035 0.000 1.033 42 Y CB 1.569 39.938 38.460 -0.152 0.000 1.245 42 Y HN 0.186 nan 8.280 nan 0.000 0.455 43 L N 3.715 125.074 121.223 0.227 0.000 2.270 43 L HA 0.567 4.907 4.340 -0.000 0.000 0.286 43 L C 0.204 177.184 176.870 0.184 0.000 1.059 43 L CA -0.592 54.340 54.840 0.153 0.000 0.839 43 L CB 0.370 42.505 42.059 0.127 0.000 1.221 43 L HN 0.718 nan 8.230 nan 0.000 0.431 44 A N 2.152 125.048 122.820 0.127 0.000 2.332 44 A HA 0.270 4.590 4.320 -0.000 0.000 0.258 44 A C -0.444 177.239 177.584 0.165 0.000 1.087 44 A CA -0.269 51.844 52.037 0.127 0.000 0.802 44 A CB 0.230 19.233 19.000 0.004 0.000 1.042 44 A HN 0.746 nan 8.150 nan 0.000 0.489 45 H N 0.592 119.707 119.070 0.074 0.000 2.641 45 H HA 0.431 4.987 4.556 -0.000 0.000 0.295 45 H C -1.220 174.162 175.328 0.089 0.000 1.070 45 H CA -0.557 55.535 56.048 0.072 0.000 1.257 45 H CB 0.688 30.489 29.762 0.064 0.000 1.393 45 H HN 0.490 nan 8.280 nan 0.000 0.464 46 D N 6.519 126.822 120.400 -0.162 0.000 2.499 46 D HA 0.200 4.840 4.640 -0.000 0.000 0.225 46 D C -1.848 174.302 176.300 -0.250 0.000 1.124 46 D CA -2.635 51.308 54.000 -0.095 0.000 0.938 46 D CB 1.274 42.149 40.800 0.125 0.000 1.014 46 D HN 0.393 nan 8.370 nan 0.000 0.517 47 P HA -0.116 nan 4.420 nan 0.000 0.217 47 P C -0.166 177.069 177.300 -0.108 0.000 1.148 47 P CA 1.208 64.135 63.100 -0.289 0.000 0.828 47 P CB 0.277 31.855 31.700 -0.204 0.000 0.783 48 E N -1.029 119.116 120.200 -0.092 0.000 2.989 48 E HA 0.073 4.423 4.350 -0.000 0.000 0.207 48 E C -0.340 176.210 176.600 -0.083 0.000 0.989 48 E CA -0.297 56.060 56.400 -0.072 0.000 1.186 48 E CB -0.098 29.557 29.700 -0.075 0.000 1.141 48 E HN 0.035 nan 8.360 nan 0.000 0.454 49 E N 1.293 121.459 120.200 -0.057 0.000 2.282 49 E HA -0.287 4.063 4.350 -0.000 0.000 0.228 49 E C 0.904 177.440 176.600 -0.107 0.000 1.314 49 E CA 0.695 57.073 56.400 -0.036 0.000 0.716 49 E CB -0.698 28.990 29.700 -0.020 0.000 1.167 49 E HN 0.398 nan 8.360 nan 0.000 0.372 50 K N -0.183 120.073 120.400 -0.241 0.000 2.574 50 K HA -0.090 4.230 4.320 -0.000 0.000 0.193 50 K C -0.180 175.985 176.600 -0.725 0.000 1.035 50 K CA 0.660 56.646 56.287 -0.502 0.000 0.982 50 K CB 0.200 32.285 32.500 -0.691 0.000 0.795 50 K HN 0.124 nan 8.250 nan 0.000 0.491 51 Y N 0.097 120.381 120.300 -0.027 0.000 2.409 51 Y HA 0.326 4.876 4.550 -0.000 0.000 0.343 51 Y C -0.119 175.770 175.900 -0.018 0.000 0.973 51 Y CA -1.240 56.846 58.100 -0.023 0.000 1.064 51 Y CB 1.702 40.147 38.460 -0.025 0.000 1.207 51 Y HN -0.274 nan 8.280 nan 0.000 0.452 52 K N 1.271 121.745 120.400 0.124 0.000 2.280 52 K HA 0.519 4.839 4.320 -0.000 0.000 0.234 52 K C -1.193 175.447 176.600 0.066 0.000 1.028 52 K CA -1.040 55.288 56.287 0.069 0.000 0.882 52 K CB 0.976 33.496 32.500 0.034 0.000 1.194 52 K HN 0.447 nan 8.250 nan 0.000 0.458 53 L N 0.895 122.143 121.223 0.041 0.000 2.499 53 L HA 0.185 4.525 4.340 -0.000 0.000 0.281 53 L C 1.331 178.216 176.870 0.026 0.000 1.234 53 L CA 2.268 57.125 54.840 0.028 0.000 0.839 53 L CB 0.049 42.124 42.059 0.027 0.000 1.104 53 L HN 0.858 nan 8.230 nan 0.000 0.500 54 G N 1.291 110.099 108.800 0.012 0.000 2.284 54 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.247 54 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.247 54 G C 0.159 175.067 174.900 0.013 0.000 1.012 54 G CA 0.204 45.311 45.100 0.011 0.000 0.618 54 G HN 0.634 nan 8.290 nan 0.000 0.521 55 D N 1.066 121.484 120.400 0.030 0.000 2.348 55 D HA 0.438 5.078 4.640 -0.000 0.000 0.253 55 D C 0.631 176.931 176.300 -0.001 0.000 1.161 55 D CA -0.013 54.014 54.000 0.044 0.000 0.876 55 D CB 1.853 42.730 40.800 0.129 0.000 1.160 55 D HN 0.170 nan 8.370 nan 0.000 0.459 56 V N 2.999 122.908 119.914 -0.007 0.000 2.498 56 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 56 V C 0.654 176.711 176.094 -0.062 0.000 1.048 56 V CA -0.376 61.901 62.300 -0.039 0.000 0.967 56 V CB 1.302 33.109 31.823 -0.027 0.000 0.988 56 V HN 0.411 nan 8.190 nan 0.000 0.473 57 V N 1.934 121.776 119.914 -0.121 0.000 3.130 57 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 57 V C -0.541 175.455 176.094 -0.164 0.000 1.158 57 V CA -0.968 61.225 62.300 -0.179 0.000 1.029 57 V CB 2.167 33.760 31.823 -0.383 0.000 1.057 57 V HN 0.774 nan 8.190 nan 0.000 0.436 58 E N 1.495 121.603 120.200 -0.153 0.000 2.283 58 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 58 E C -1.279 175.218 176.600 -0.172 0.000 1.031 58 E CA -0.778 55.542 56.400 -0.133 0.000 0.868 58 E CB 1.837 31.489 29.700 -0.080 0.000 1.094 58 E HN 0.507 nan 8.360 nan 0.000 0.401 59 I N 2.854 123.307 120.570 -0.194 0.000 2.499 59 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 59 I C -0.574 175.484 176.117 -0.100 0.000 1.048 59 I CA -0.727 60.439 61.300 -0.223 0.000 1.062 59 I CB 1.452 39.140 38.000 -0.521 0.000 1.238 59 I HN 0.432 nan 8.210 nan 0.000 0.426 60 I N 5.065 125.688 120.570 0.089 0.000 2.441 60 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 60 I C 0.429 176.772 176.117 0.377 0.000 0.994 60 I CA -0.683 60.721 61.300 0.172 0.000 1.144 60 I CB 1.760 39.808 38.000 0.081 0.000 1.314 60 I HN 0.663 nan 8.210 nan 0.000 0.445 61 E N 4.466 124.839 120.200 0.288 0.000 2.465 61 E HA 0.162 4.512 4.350 -0.000 0.000 0.260 61 E C -0.886 175.623 176.600 -0.152 0.000 0.980 61 E CA 0.287 56.609 56.400 -0.130 0.000 0.927 61 E CB 0.602 30.247 29.700 -0.092 0.000 0.934 61 E HN 0.612 nan 8.360 nan 0.000 0.459 62 S N 3.657 119.185 115.700 -0.286 0.000 2.740 62 S HA 0.414 4.884 4.470 -0.000 0.000 0.300 62 S C -0.636 173.865 174.600 -0.165 0.000 1.147 62 S CA -1.015 57.098 58.200 -0.145 0.000 0.871 62 S CB 1.337 64.498 63.200 -0.064 0.000 1.173 62 S HN 0.601 nan 8.310 nan 0.000 0.510 63 R N 1.184 121.621 120.500 -0.105 0.000 2.490 63 R HA 0.267 4.607 4.340 -0.000 0.000 0.280 63 R C -2.772 173.462 176.300 -0.109 0.000 1.077 63 R CA -1.273 54.768 56.100 -0.098 0.000 1.065 63 R CB -0.303 29.956 30.300 -0.068 0.000 1.003 63 R HN 0.257 nan 8.270 nan 0.000 0.470 64 P HA -0.104 nan 4.420 nan 0.000 0.266 64 P C -0.084 177.155 177.300 -0.101 0.000 1.180 64 P CA 0.624 63.666 63.100 -0.095 0.000 0.765 64 P CB 0.335 31.992 31.700 -0.072 0.000 0.806 65 I N -0.313 120.192 120.570 -0.109 0.000 4.439 65 I HA 0.122 4.292 4.170 -0.000 0.000 0.331 65 I C 0.263 176.317 176.117 -0.104 0.000 1.345 65 I CA 0.163 61.368 61.300 -0.159 0.000 1.193 65 I CB 0.368 38.203 38.000 -0.275 0.000 1.221 65 I HN 0.479 nan 8.210 nan 0.000 0.429 66 S N 0.300 115.964 115.700 -0.060 0.000 2.718 66 S HA 0.120 4.590 4.470 -0.000 0.000 0.271 66 S C -0.908 173.684 174.600 -0.014 0.000 0.999 66 S CA -1.055 57.127 58.200 -0.030 0.000 0.899 66 S CB 1.369 64.561 63.200 -0.014 0.000 1.148 66 S HN 0.138 nan 8.310 nan 0.000 0.463 67 K N 0.429 120.827 120.400 -0.003 0.000 2.436 67 K HA 0.293 4.613 4.320 -0.000 0.000 0.275 67 K C 0.994 177.604 176.600 0.017 0.000 0.999 67 K CA 0.690 56.979 56.287 0.004 0.000 0.980 67 K CB 0.225 32.729 32.500 0.007 0.000 0.919 67 K HN 0.966 nan 8.250 nan 0.000 0.484 68 R N 1.136 121.652 120.500 0.026 0.000 3.733 68 R HA -0.184 4.156 4.340 -0.000 0.000 0.375 68 R C -0.884 175.463 176.300 0.078 0.000 0.588 68 R CA 2.250 58.379 56.100 0.049 0.000 1.567 68 R CB -1.218 29.110 30.300 0.046 0.000 1.933 68 R HN 0.764 nan 8.270 nan 0.000 0.396 69 K N 0.390 120.826 120.400 0.059 0.000 2.234 69 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 69 K C -0.177 176.441 176.600 0.030 0.000 1.038 69 K CA -0.432 55.904 56.287 0.082 0.000 0.888 69 K CB 1.336 33.873 32.500 0.061 0.000 1.091 69 K HN 0.043 nan 8.250 nan 0.000 0.467 70 R N 2.280 122.807 120.500 0.045 0.000 2.559 70 R HA 0.282 4.621 4.340 -0.000 0.000 0.448 70 R C -1.551 174.496 176.300 -0.421 0.000 0.953 70 R CA -0.210 55.778 56.100 -0.187 0.000 1.086 70 R CB 0.334 30.466 30.300 -0.280 0.000 1.491 70 R HN 0.426 nan 8.270 nan 0.000 0.597 71 F N -0.956 119.001 119.950 0.012 0.000 2.641 71 F HA 0.521 5.048 4.527 -0.000 0.000 0.308 71 F C -0.119 175.697 175.800 0.027 0.000 1.105 71 F CA -0.776 57.213 58.000 -0.017 0.000 0.964 71 F CB 1.772 40.724 39.000 -0.079 0.000 1.294 71 F HN -0.287 nan 8.300 nan 0.000 0.442 72 R N 1.052 121.693 120.500 0.235 0.000 2.711 72 R HA 0.741 5.081 4.340 -0.000 0.000 0.284 72 R C -1.426 174.923 176.300 0.081 0.000 0.968 72 R CA -1.214 54.991 56.100 0.174 0.000 0.924 72 R CB 2.305 32.703 30.300 0.164 0.000 1.162 72 R HN 0.368 nan 8.270 nan 0.000 0.465 73 V N 4.481 124.404 119.914 0.016 0.000 2.446 73 V HA -0.021 4.099 4.120 -0.000 0.000 0.276 73 V C 1.608 177.682 176.094 -0.033 0.000 1.030 73 V CA 0.260 62.486 62.300 -0.123 0.000 1.033 73 V CB 0.597 32.212 31.823 -0.346 0.000 0.993 73 V HN 0.779 nan 8.190 nan 0.000 0.477 74 L N 5.084 126.278 121.223 -0.047 0.000 2.044 74 L HA 0.120 4.460 4.340 -0.000 0.000 0.205 74 L C 1.223 178.112 176.870 0.032 0.000 1.075 74 L CA 1.325 56.167 54.840 0.003 0.000 0.747 74 L CB 0.107 42.159 42.059 -0.011 0.000 0.903 74 L HN 0.895 nan 8.230 nan 0.000 0.435 75 R N -1.538 118.966 120.500 0.007 0.000 2.728 75 R HA 0.259 4.599 4.340 -0.000 0.000 0.274 75 R C -1.601 174.740 176.300 0.068 0.000 1.032 75 R CA -0.867 55.283 56.100 0.082 0.000 0.866 75 R CB 0.795 31.128 30.300 0.054 0.000 1.263 75 R HN -0.010 nan 8.270 nan 0.000 0.475 76 L N 3.448 124.789 121.223 0.198 0.000 2.283 76 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 76 L C 0.434 177.351 176.870 0.078 0.000 1.073 76 L CA -0.501 54.458 54.840 0.199 0.000 0.822 76 L CB 1.320 43.561 42.059 0.303 0.000 1.186 76 L HN 0.684 nan 8.230 nan 0.000 0.436 77 V N 4.289 124.220 119.914 0.028 0.000 2.283 77 V HA -0.103 4.017 4.120 -0.000 0.000 0.222 77 V C 0.466 176.572 176.094 0.020 0.000 1.035 77 V CA 0.972 63.278 62.300 0.011 0.000 1.028 77 V CB -0.334 31.482 31.823 -0.012 0.000 0.659 77 V HN 0.931 nan 8.190 nan 0.000 0.468 78 E N 0.128 120.336 120.200 0.014 0.000 2.176 78 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 78 E C -0.587 176.026 176.600 0.022 0.000 0.893 78 E CA -0.241 56.168 56.400 0.015 0.000 0.761 78 E CB 1.714 31.418 29.700 0.007 0.000 1.133 78 E HN 0.230 nan 8.360 nan 0.000 0.409 79 S N 3.122 118.839 115.700 0.027 0.000 2.632 79 S HA 0.567 5.037 4.470 -0.000 0.000 0.267 79 S C 0.484 175.097 174.600 0.020 0.000 1.276 79 S CA 0.431 58.650 58.200 0.031 0.000 0.998 79 S CB 0.250 63.468 63.200 0.030 0.000 0.953 79 S HN 1.341 nan 8.310 nan 0.000 0.547 80 G N 2.535 111.347 108.800 0.021 0.000 3.106 80 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.352 80 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.352 80 G C -0.226 174.681 174.900 0.011 0.000 0.563 80 G CA 0.435 45.544 45.100 0.015 0.000 0.945 80 G HN 1.431 nan 8.290 nan 0.000 0.470 81 R N 1.593 122.099 120.500 0.010 0.000 2.277 81 R HA 0.063 4.403 4.340 -0.000 0.000 0.170 81 R C 0.779 177.085 176.300 0.010 0.000 1.190 81 R CA -0.605 55.500 56.100 0.008 0.000 0.724 81 R CB -1.104 29.199 30.300 0.005 0.000 1.385 81 R HN 0.322 nan 8.270 nan 0.000 0.357 82 M N 1.329 120.937 119.600 0.013 0.000 2.279 82 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 82 M C 1.525 177.838 176.300 0.021 0.000 1.062 82 M CA 1.838 57.149 55.300 0.019 0.000 1.099 82 M CB -0.846 31.765 32.600 0.019 0.000 1.394 82 M HN 0.612 nan 8.290 nan 0.000 0.426 83 D N 0.846 121.255 120.400 0.016 0.000 2.200 83 D HA -0.257 4.383 4.640 -0.000 0.000 0.192 83 D C 1.978 178.291 176.300 0.022 0.000 1.008 83 D CA 1.618 55.628 54.000 0.016 0.000 0.872 83 D CB -0.974 39.833 40.800 0.011 0.000 0.923 83 D HN 0.375 nan 8.370 nan 0.000 0.447 84 L N 0.332 121.568 121.223 0.020 0.000 1.973 84 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 84 L C 3.051 179.953 176.870 0.053 0.000 1.073 84 L CA 1.106 55.961 54.840 0.025 0.000 0.746 84 L CB -0.579 41.483 42.059 0.005 0.000 0.891 84 L HN -0.040 nan 8.230 nan 0.000 0.433 85 V N -0.507 119.434 119.914 0.046 0.000 2.317 85 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 85 V C 2.534 178.707 176.094 0.131 0.000 1.065 85 V CA 1.736 64.090 62.300 0.091 0.000 1.049 85 V CB -0.698 31.161 31.823 0.061 0.000 0.651 85 V HN 0.437 nan 8.190 nan 0.000 0.450 86 E N 0.812 121.054 120.200 0.070 0.000 2.007 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.203 86 E C 2.228 178.852 176.600 0.040 0.000 1.020 86 E CA 1.774 58.200 56.400 0.044 0.000 0.845 86 E CB -0.451 29.263 29.700 0.024 0.000 0.779 86 E HN 0.644 nan 8.360 nan 0.000 0.466 87 K N -0.127 120.298 120.400 0.042 0.000 2.066 87 K HA -0.276 4.044 4.320 -0.000 0.000 0.221 87 K C 2.278 178.899 176.600 0.035 0.000 1.056 87 K CA 2.227 58.533 56.287 0.032 0.000 0.950 87 K CB -0.725 31.801 32.500 0.044 0.000 0.726 87 K HN 0.176 nan 8.250 nan 0.000 0.456 88 Y N 1.733 122.006 120.300 -0.044 0.000 2.114 88 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 88 Y C 1.868 177.716 175.900 -0.085 0.000 1.165 88 Y CA 1.588 59.651 58.100 -0.061 0.000 1.148 88 Y CB -0.322 38.111 38.460 -0.046 0.000 0.972 88 Y HN -0.007 nan 8.280 nan 0.000 0.504 89 L N -0.458 120.677 121.223 -0.148 0.000 2.083 89 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 89 L C 2.431 179.141 176.870 -0.268 0.000 1.083 89 L CA 1.389 56.073 54.840 -0.259 0.000 0.752 89 L CB -0.566 41.457 42.059 -0.060 0.000 0.899 89 L HN 0.282 nan 8.230 nan 0.000 0.433 90 I N -0.727 119.739 120.570 -0.173 0.000 2.202 90 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 90 I C 2.837 178.827 176.117 -0.212 0.000 1.091 90 I CA 1.048 62.261 61.300 -0.146 0.000 1.368 90 I CB -0.457 37.495 38.000 -0.080 0.000 1.058 90 I HN 0.238 nan 8.210 nan 0.000 0.410 91 R N 1.287 121.636 120.500 -0.252 0.000 2.127 91 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 91 R C 2.427 178.345 176.300 -0.637 0.000 1.134 91 R CA 1.611 57.528 56.100 -0.305 0.000 0.975 91 R CB -0.261 29.898 30.300 -0.236 0.000 0.865 91 R HN 0.334 nan 8.270 nan 0.000 0.447 92 R N 0.412 120.492 120.500 -0.701 0.000 2.075 92 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 92 R C 2.353 178.350 176.300 -0.504 0.000 1.126 92 R CA 1.727 57.334 56.100 -0.823 0.000 0.963 92 R CB -0.261 29.660 30.300 -0.633 0.000 0.858 92 R HN 0.294 nan 8.270 nan 0.000 0.435 93 Q N 0.502 120.124 119.800 -0.297 0.000 2.061 93 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 93 Q C 1.116 177.088 176.000 -0.047 0.000 0.984 93 Q CA 1.950 57.674 55.803 -0.133 0.000 0.846 93 Q CB -0.125 28.550 28.738 -0.104 0.000 0.902 93 Q HN 0.380 nan 8.270 nan 0.000 0.421 94 N N -0.285 118.391 118.700 -0.039 0.000 2.651 94 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 94 N C 1.014 176.665 175.510 0.236 0.000 1.149 94 N CA 0.745 53.840 53.050 0.075 0.000 0.933 94 N CB -0.159 38.374 38.487 0.076 0.000 0.974 94 N HN 0.384 nan 8.380 nan 0.000 0.448 95 Y N 0.939 121.213 120.300 -0.043 0.000 2.138 95 Y HA 0.037 4.587 4.550 -0.000 0.000 0.286 95 Y C 1.654 177.537 175.900 -0.027 0.000 1.115 95 Y CA 0.440 58.519 58.100 -0.035 0.000 1.105 95 Y CB -0.965 37.469 38.460 -0.043 0.000 1.004 95 Y HN 0.022 nan 8.280 nan 0.000 0.494 96 Q N 1.912 121.807 119.800 0.158 0.000 2.514 96 Q HA 0.031 4.371 4.340 -0.000 0.000 0.243 96 Q C 0.273 176.303 176.000 0.050 0.000 1.339 96 Q CA 0.936 56.782 55.803 0.073 0.000 0.879 96 Q CB -0.174 28.591 28.738 0.045 0.000 1.625 96 Q HN 0.737 nan 8.270 nan 0.000 0.542 97 S N 1.301 117.024 115.700 0.037 0.000 7.214 97 S HA -0.074 4.396 4.470 -0.000 0.000 0.053 97 S C -0.415 174.189 174.600 0.007 0.000 1.473 97 S CA 0.050 58.263 58.200 0.022 0.000 1.050 97 S CB -0.884 62.334 63.200 0.031 0.000 1.190 97 S HN 0.286 nan 8.310 nan 0.000 0.542 98 L N 3.835 125.060 121.223 0.002 0.000 2.700 98 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 98 L C 0.989 177.838 176.870 -0.035 0.000 1.200 98 L CA 1.224 56.051 54.840 -0.021 0.000 0.951 98 L CB -0.506 41.529 42.059 -0.040 0.000 1.226 98 L HN 1.000 nan 8.230 nan 0.000 0.489 99 S N 0.694 116.378 115.700 -0.027 0.000 6.757 99 S HA 0.026 4.496 4.470 -0.000 0.000 0.075 99 S C 0.894 175.483 174.600 -0.019 0.000 1.317 99 S CA -0.066 58.118 58.200 -0.028 0.000 1.266 99 S CB -0.163 63.023 63.200 -0.024 0.000 1.612 99 S HN 0.521 nan 8.310 nan 0.000 0.531 100 K N 0.045 120.437 120.400 -0.013 0.000 2.603 100 K HA 0.396 4.716 4.320 -0.000 0.000 0.205 100 K C 1.703 178.299 176.600 -0.006 0.000 1.500 100 K CA -0.264 56.018 56.287 -0.009 0.000 1.059 100 K CB 0.553 33.049 32.500 -0.007 0.000 1.416 100 K HN 0.085 nan 8.250 nan 0.000 0.562 101 R N 0.733 121.230 120.500 -0.005 0.000 2.102 101 R HA 0.249 4.589 4.340 -0.000 0.000 0.208 101 R C 0.947 177.246 176.300 -0.003 0.000 1.131 101 R CA 1.225 57.324 56.100 -0.003 0.000 1.054 101 R CB 0.228 30.528 30.300 -0.000 0.000 0.954 101 R HN 0.266 nan 8.270 nan 0.000 0.465 102 G N -0.416 108.383 108.800 -0.003 0.000 2.462 102 G HA2 0.025 3.985 3.960 -0.000 0.000 0.685 102 G HA3 0.025 3.985 3.960 -0.000 0.000 0.685 102 G C 0.016 174.919 174.900 0.005 0.000 1.295 102 G CA -0.684 44.414 45.100 -0.002 0.000 0.941 102 G HN 0.455 nan 8.290 nan 0.000 0.554 103 G N -0.364 108.441 108.800 0.009 0.000 3.365 103 G HA2 0.310 4.270 3.960 -0.000 0.000 0.238 103 G HA3 0.310 4.270 3.960 -0.000 0.000 0.238 103 G C 0.954 175.865 174.900 0.019 0.000 1.264 103 G CA 1.198 46.310 45.100 0.020 0.000 0.876 103 G HN 0.827 nan 8.290 nan 0.000 0.610 104 K N 0.261 120.675 120.400 0.024 0.000 2.267 104 K HA 0.463 4.783 4.320 -0.000 0.000 0.213 104 K C 1.188 177.793 176.600 0.009 0.000 1.060 104 K CA 1.360 57.656 56.287 0.015 0.000 0.935 104 K CB -0.239 32.271 32.500 0.016 0.000 1.096 104 K HN 1.885 nan 8.250 nan 0.000 0.468 105 A N 0.000 122.825 122.820 0.009 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 0.004 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486