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 2uxb_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 0.000 177.295 177.300 -0.008 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 3 K N 1.757 122.148 120.400 -0.014 0.000 2.367 3 K HA 0.038 4.358 4.320 -0.000 0.000 0.275 3 K C 0.429 177.033 176.600 0.006 0.000 1.125 3 K CA -0.019 56.256 56.287 -0.019 0.000 1.133 3 K CB 0.263 32.745 32.500 -0.030 0.000 0.875 3 K HN 0.277 nan 8.250 nan 0.000 0.467 4 K N 2.135 122.551 120.400 0.026 0.000 2.561 4 K HA -0.051 4.269 4.320 -0.000 0.000 0.280 4 K C -0.797 175.852 176.600 0.083 0.000 0.975 4 K CA 0.312 56.634 56.287 0.058 0.000 1.024 4 K CB 0.530 33.091 32.500 0.101 0.000 0.883 4 K HN 0.258 nan 8.250 nan 0.000 0.496 5 V N 6.598 126.524 119.914 0.021 0.000 2.524 5 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 5 V C -0.491 175.554 176.094 -0.081 0.000 1.035 5 V CA -0.797 61.493 62.300 -0.015 0.000 0.867 5 V CB 1.025 32.839 31.823 -0.015 0.000 1.004 5 V HN 0.627 nan 8.190 nan 0.000 0.426 6 L N 2.933 124.049 121.223 -0.178 0.000 2.313 6 L HA 0.833 5.172 4.340 -0.000 0.000 0.268 6 L C 0.124 176.881 176.870 -0.189 0.000 1.010 6 L CA -0.540 54.171 54.840 -0.215 0.000 0.814 6 L CB 2.190 44.014 42.059 -0.391 0.000 1.304 6 L HN 0.624 nan 8.230 nan 0.000 0.441 7 T N -0.184 114.287 114.554 -0.138 0.000 2.879 7 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 7 T C -0.359 174.285 174.700 -0.093 0.000 0.993 7 T CA -0.157 61.876 62.100 -0.111 0.000 0.975 7 T CB 1.436 70.263 68.868 -0.070 0.000 0.981 7 T HN 0.861 nan 8.240 nan 0.000 0.439 8 G N 2.173 110.915 108.800 -0.097 0.000 3.085 8 G HA2 0.703 4.663 3.960 -0.000 0.000 0.264 8 G HA3 0.703 4.663 3.960 -0.000 0.000 0.264 8 G C -1.569 173.292 174.900 -0.066 0.000 1.206 8 G CA -0.523 44.536 45.100 -0.069 0.000 0.809 8 G HN 0.843 nan 8.290 nan 0.000 0.592 9 V N 0.208 120.081 119.914 -0.068 0.000 2.686 9 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 9 V C 0.049 176.089 176.094 -0.091 0.000 1.065 9 V CA -0.672 61.589 62.300 -0.067 0.000 0.894 9 V CB 1.806 33.599 31.823 -0.050 0.000 1.004 9 V HN 0.590 nan 8.190 nan 0.000 0.424 10 V N 5.749 125.624 119.914 -0.066 0.000 2.584 10 V HA 0.008 4.128 4.120 -0.000 0.000 0.303 10 V C 1.110 177.148 176.094 -0.093 0.000 1.035 10 V CA 1.483 63.746 62.300 -0.062 0.000 1.172 10 V CB 0.999 32.815 31.823 -0.011 0.000 0.896 10 V HN 0.897 nan 8.190 nan 0.000 0.486 11 V N 1.617 121.443 119.914 -0.147 0.000 3.251 11 V HA 0.351 4.471 4.120 -0.000 0.000 0.239 11 V C 0.735 176.783 176.094 -0.076 0.000 1.332 11 V CA 0.331 62.512 62.300 -0.199 0.000 1.224 11 V CB 0.643 32.083 31.823 -0.639 0.000 1.004 11 V HN 0.605 nan 8.190 nan 0.000 0.464 12 S N 1.342 117.004 115.700 -0.063 0.000 2.617 12 S HA 0.652 5.122 4.470 -0.000 0.000 0.283 12 S C 0.054 174.663 174.600 0.015 0.000 1.189 12 S CA 0.399 58.603 58.200 0.006 0.000 1.036 12 S CB 1.646 64.854 63.200 0.014 0.000 1.014 12 S HN 0.671 nan 8.310 nan 0.000 0.522 13 D N -0.044 120.374 120.400 0.031 0.000 2.489 13 D HA 0.075 4.715 4.640 -0.000 0.000 0.343 13 D C -0.055 176.267 176.300 0.037 0.000 1.295 13 D CA 0.006 54.027 54.000 0.036 0.000 0.908 13 D CB 0.217 41.037 40.800 0.034 0.000 1.382 13 D HN 0.349 nan 8.370 nan 0.000 0.468 14 K N 0.475 120.896 120.400 0.036 0.000 2.627 14 K HA 0.279 4.599 4.320 -0.000 0.000 0.212 14 K C 0.360 176.980 176.600 0.034 0.000 1.041 14 K CA 0.262 56.569 56.287 0.033 0.000 1.205 14 K CB 0.323 32.841 32.500 0.031 0.000 0.936 14 K HN 0.183 nan 8.250 nan 0.000 0.489 15 M N 0.306 119.930 119.600 0.040 0.000 2.690 15 M HA 0.222 4.702 4.480 -0.000 0.000 0.302 15 M C -0.578 175.752 176.300 0.049 0.000 1.234 15 M CA -0.854 54.471 55.300 0.042 0.000 0.853 15 M CB 2.334 34.961 32.600 0.044 0.000 1.748 15 M HN -0.031 nan 8.290 nan 0.000 0.469 16 Q N 1.163 120.992 119.800 0.048 0.000 2.304 16 Q HA 0.219 4.559 4.340 -0.000 0.000 0.260 16 Q C -0.513 175.537 176.000 0.084 0.000 0.965 16 Q CA -0.184 55.652 55.803 0.056 0.000 0.898 16 Q CB 0.505 29.269 28.738 0.044 0.000 1.196 16 Q HN 0.494 nan 8.270 nan 0.000 0.402 17 K N 0.470 120.932 120.400 0.104 0.000 3.003 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.257 17 K C -0.740 175.999 176.600 0.232 0.000 0.958 17 K CA 0.822 57.211 56.287 0.169 0.000 0.707 17 K CB -1.677 30.964 32.500 0.235 0.000 1.279 17 K HN 0.682 nan 8.250 nan 0.000 0.479 18 T N -0.818 113.826 114.554 0.151 0.000 2.889 18 T HA 0.591 4.941 4.350 -0.000 0.000 0.315 18 T C -0.709 174.048 174.700 0.095 0.000 1.291 18 T CA -0.531 61.654 62.100 0.141 0.000 1.028 18 T CB 2.587 71.518 68.868 0.105 0.000 1.235 18 T HN 0.201 nan 8.240 nan 0.000 0.491 19 V N -1.179 118.782 119.914 0.079 0.000 2.932 19 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 19 V C -0.592 175.515 176.094 0.022 0.000 1.147 19 V CA -0.884 61.444 62.300 0.045 0.000 0.951 19 V CB 1.837 33.684 31.823 0.040 0.000 1.031 19 V HN 0.856 nan 8.190 nan 0.000 0.426 20 T N 3.826 118.378 114.554 -0.003 0.000 2.743 20 T HA 0.570 4.920 4.350 -0.000 0.000 0.293 20 T C 0.044 174.702 174.700 -0.071 0.000 0.945 20 T CA -0.178 61.904 62.100 -0.030 0.000 1.030 20 T CB 1.034 69.870 68.868 -0.054 0.000 0.912 20 T HN 1.434 nan 8.240 nan 0.000 0.483 21 V N 3.379 123.263 119.914 -0.051 0.000 2.284 21 V HA 0.455 4.575 4.120 -0.000 0.000 0.274 21 V C 0.150 176.210 176.094 -0.057 0.000 1.023 21 V CA -1.214 61.042 62.300 -0.073 0.000 0.808 21 V CB 0.703 32.475 31.823 -0.084 0.000 1.035 21 V HN 0.661 nan 8.190 nan 0.000 0.445 22 L N 5.074 126.218 121.223 -0.132 0.000 2.559 22 L HA 0.172 4.512 4.340 -0.000 0.000 0.274 22 L C 0.919 177.769 176.870 -0.032 0.000 1.205 22 L CA 1.089 55.863 54.840 -0.110 0.000 0.907 22 L CB 1.403 43.340 42.059 -0.203 0.000 1.153 22 L HN 0.614 nan 8.230 nan 0.000 0.490 23 V N 4.618 124.554 119.914 0.036 0.000 2.465 23 V HA 0.138 4.258 4.120 -0.000 0.000 0.230 23 V C 0.470 176.587 176.094 0.039 0.000 1.084 23 V CA 0.691 63.020 62.300 0.047 0.000 1.092 23 V CB -0.244 31.666 31.823 0.144 0.000 0.730 23 V HN 1.041 nan 8.190 nan 0.000 0.491 24 E N 0.190 120.429 120.200 0.066 0.000 7.682 24 E HA -0.185 4.165 4.350 -0.000 0.000 0.456 24 E C -0.739 175.907 176.600 0.076 0.000 0.479 24 E CA 0.290 56.732 56.400 0.070 0.000 0.871 24 E CB -0.074 29.657 29.700 0.051 0.000 0.970 24 E HN 0.741 nan 8.360 nan 0.000 0.262 25 R N 3.101 123.667 120.500 0.111 0.000 2.867 25 R HA 0.213 4.553 4.340 -0.000 0.000 0.288 25 R C -0.456 175.976 176.300 0.220 0.000 1.360 25 R CA -0.503 55.675 56.100 0.130 0.000 1.042 25 R CB 0.466 30.832 30.300 0.110 0.000 1.287 25 R HN 0.534 nan 8.270 nan 0.000 0.404 26 Q N 2.693 122.588 119.800 0.159 0.000 2.614 26 Q HA 0.420 4.760 4.340 -0.000 0.000 0.244 26 Q C -0.473 175.708 176.000 0.303 0.000 1.097 26 Q CA -0.179 55.711 55.803 0.145 0.000 0.986 26 Q CB 0.639 29.414 28.738 0.060 0.000 1.308 26 Q HN 0.685 nan 8.270 nan 0.000 0.546 27 F N -4.091 115.875 119.950 0.028 0.000 2.767 27 F HA 0.437 4.964 4.527 -0.000 0.000 0.317 27 F C -3.211 172.611 175.800 0.037 0.000 1.119 27 F CA -2.192 55.822 58.000 0.024 0.000 0.971 27 F CB 0.659 39.666 39.000 0.012 0.000 1.251 27 F HN 0.479 nan 8.300 nan 0.000 0.450 28 P HA 0.068 nan 4.420 nan 0.000 0.271 28 P C -0.927 176.424 177.300 0.085 0.000 1.216 28 P CA 0.381 63.522 63.100 0.067 0.000 0.776 28 P CB 0.797 32.568 31.700 0.119 0.000 0.881 29 H N 5.546 124.565 119.070 -0.084 0.000 2.803 29 H HA 0.102 4.658 4.556 -0.000 0.000 0.330 29 H C -0.935 174.419 175.328 0.043 0.000 1.057 29 H CA -1.109 54.917 56.048 -0.037 0.000 1.458 29 H CB 0.557 30.293 29.762 -0.043 0.000 1.470 29 H HN 0.277 nan 8.280 nan 0.000 0.560 30 P HA -0.218 nan 4.420 nan 0.000 0.219 30 P C 0.713 177.997 177.300 -0.027 0.000 1.144 30 P CA 1.059 64.085 63.100 -0.124 0.000 0.806 30 P CB 0.473 32.054 31.700 -0.198 0.000 0.771 31 L N -3.157 118.168 121.223 0.169 0.000 2.688 31 L HA 0.261 4.601 4.340 -0.000 0.000 0.216 31 L C 2.119 179.034 176.870 0.076 0.000 1.036 31 L CA 0.599 55.458 54.840 0.031 0.000 0.906 31 L CB -0.605 41.279 42.059 -0.292 0.000 1.501 31 L HN -0.274 nan 8.230 nan 0.000 0.489 32 Y N -0.098 120.309 120.300 0.178 0.000 2.490 32 Y HA 0.309 4.859 4.550 -0.000 0.000 0.281 32 Y C 1.948 177.818 175.900 -0.049 0.000 1.174 32 Y CA 0.150 58.161 58.100 -0.148 0.000 1.295 32 Y CB 0.187 38.333 38.460 -0.523 0.000 1.062 32 Y HN 0.378 nan 8.280 nan 0.000 0.522 33 G N 1.073 109.998 108.800 0.208 0.000 2.693 33 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.240 33 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.240 33 G C 0.658 175.611 174.900 0.090 0.000 1.102 33 G CA 0.697 45.878 45.100 0.136 0.000 0.694 33 G HN 0.404 nan 8.290 nan 0.000 0.531 34 K N 0.918 121.352 120.400 0.056 0.000 2.586 34 K HA 0.184 4.504 4.320 -0.000 0.000 0.280 34 K C 0.349 176.945 176.600 -0.006 0.000 0.972 34 K CA 0.338 56.631 56.287 0.009 0.000 1.040 34 K CB 0.217 32.703 32.500 -0.024 0.000 0.870 34 K HN 0.189 nan 8.250 nan 0.000 0.497 35 V N 7.296 127.190 119.914 -0.033 0.000 2.370 35 V HA 0.100 4.220 4.120 -0.000 0.000 0.257 35 V C 0.456 176.464 176.094 -0.144 0.000 1.064 35 V CA -0.371 61.882 62.300 -0.079 0.000 0.975 35 V CB -0.425 31.374 31.823 -0.039 0.000 1.067 35 V HN 0.553 nan 8.190 nan 0.000 0.485 36 I N 2.161 122.553 120.570 -0.297 0.000 2.441 36 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 36 I C 0.150 176.046 176.117 -0.368 0.000 1.049 36 I CA -0.362 60.740 61.300 -0.329 0.000 1.381 36 I CB 0.643 38.402 38.000 -0.402 0.000 1.409 36 I HN 0.473 nan 8.210 nan 0.000 0.523 37 K N 6.915 127.226 120.400 -0.148 0.000 2.281 37 K HA 0.426 4.746 4.320 -0.000 0.000 0.272 37 K C -0.749 175.868 176.600 0.028 0.000 1.048 37 K CA -0.559 55.705 56.287 -0.039 0.000 0.898 37 K CB 1.115 33.614 32.500 -0.002 0.000 1.128 37 K HN 0.736 nan 8.250 nan 0.000 0.460 38 R N 0.882 121.460 120.500 0.131 0.000 2.875 38 R HA 0.458 4.798 4.340 -0.000 0.000 0.251 38 R C -1.163 175.224 176.300 0.144 0.000 1.123 38 R CA -0.295 55.907 56.100 0.170 0.000 1.064 38 R CB 1.697 32.183 30.300 0.310 0.000 1.205 38 R HN 0.806 nan 8.270 nan 0.000 0.503 39 S N -0.191 115.577 115.700 0.114 0.000 2.547 39 S HA 0.524 4.994 4.470 -0.000 0.000 0.270 39 S C -1.602 173.028 174.600 0.049 0.000 1.150 39 S CA -1.006 57.245 58.200 0.085 0.000 0.850 39 S CB 1.717 64.963 63.200 0.078 0.000 1.118 39 S HN 0.547 nan 8.310 nan 0.000 0.461 40 K N 0.832 121.243 120.400 0.018 0.000 2.477 40 K HA 0.538 4.858 4.320 -0.000 0.000 0.255 40 K C -1.428 175.076 176.600 -0.159 0.000 0.952 40 K CA -0.792 55.433 56.287 -0.103 0.000 0.826 40 K CB 1.850 34.224 32.500 -0.209 0.000 1.331 40 K HN 0.707 nan 8.250 nan 0.000 0.437 41 K N 2.151 122.402 120.400 -0.248 0.000 2.138 41 K HA 0.315 4.635 4.320 -0.000 0.000 0.263 41 K C -1.386 174.988 176.600 -0.377 0.000 0.965 41 K CA -0.585 55.582 56.287 -0.199 0.000 0.868 41 K CB 1.002 33.437 32.500 -0.109 0.000 1.083 41 K HN 0.412 nan 8.250 nan 0.000 0.443 42 Y N 1.465 121.696 120.300 -0.114 0.000 2.462 42 Y HA 0.335 4.885 4.550 -0.000 0.000 0.346 42 Y C -0.293 175.568 175.900 -0.064 0.000 0.976 42 Y CA -0.939 57.087 58.100 -0.122 0.000 1.044 42 Y CB 1.577 39.855 38.460 -0.304 0.000 1.230 42 Y HN 0.215 nan 8.280 nan 0.000 0.455 43 L N 3.687 125.013 121.223 0.172 0.000 2.264 43 L HA 0.677 5.017 4.340 -0.000 0.000 0.287 43 L C -0.113 176.867 176.870 0.185 0.000 1.039 43 L CA -0.594 54.325 54.840 0.132 0.000 0.829 43 L CB 0.581 42.703 42.059 0.105 0.000 1.211 43 L HN 0.724 nan 8.230 nan 0.000 0.427 44 A N 2.903 125.805 122.820 0.137 0.000 2.294 44 A HA 0.375 4.695 4.320 -0.000 0.000 0.330 44 A C -0.688 177.000 177.584 0.174 0.000 1.133 44 A CA -0.526 51.607 52.037 0.160 0.000 0.836 44 A CB 0.701 19.732 19.000 0.052 0.000 1.190 44 A HN 0.802 nan 8.150 nan 0.000 0.492 45 H N 1.188 120.295 119.070 0.063 0.000 2.668 45 H HA 0.238 4.794 4.556 -0.000 0.000 0.303 45 H C -1.311 174.052 175.328 0.059 0.000 1.074 45 H CA -0.288 55.792 56.048 0.054 0.000 1.406 45 H CB 0.683 30.474 29.762 0.049 0.000 1.442 45 H HN 0.603 nan 8.280 nan 0.000 0.482 46 D N 8.428 128.865 120.400 0.062 0.000 2.458 46 D HA 0.121 4.761 4.640 -0.000 0.000 0.258 46 D C -1.662 174.589 176.300 -0.083 0.000 1.134 46 D CA -2.537 51.466 54.000 0.006 0.000 0.915 46 D CB 1.465 42.364 40.800 0.166 0.000 1.028 46 D HN 0.398 nan 8.370 nan 0.000 0.508 47 P HA -0.148 nan 4.420 nan 0.000 0.215 47 P C 0.365 177.651 177.300 -0.024 0.000 1.153 47 P CA 1.141 64.119 63.100 -0.203 0.000 0.853 47 P CB 0.456 31.978 31.700 -0.296 0.000 0.788 48 E N -0.362 119.819 120.200 -0.033 0.000 2.394 48 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 48 E C 0.150 176.741 176.600 -0.015 0.000 1.044 48 E CA -0.207 56.181 56.400 -0.021 0.000 0.939 48 E CB -0.101 29.572 29.700 -0.046 0.000 1.089 48 E HN 0.152 nan 8.360 nan 0.000 0.456 49 E N -0.352 119.860 120.200 0.019 0.000 3.562 49 E HA -0.376 3.974 4.350 -0.000 0.000 0.298 49 E C 1.197 177.796 176.600 -0.002 0.000 0.830 49 E CA 1.402 57.820 56.400 0.031 0.000 1.013 49 E CB -1.235 28.476 29.700 0.019 0.000 1.510 49 E HN 0.430 nan 8.360 nan 0.000 0.463 50 K N 0.485 120.842 120.400 -0.072 0.000 2.044 50 K HA -0.216 4.104 4.320 -0.000 0.000 0.224 50 K C 0.561 176.969 176.600 -0.320 0.000 1.056 50 K CA 2.163 58.286 56.287 -0.272 0.000 0.962 50 K CB -0.252 31.934 32.500 -0.524 0.000 0.730 50 K HN 0.131 nan 8.250 nan 0.000 0.453 51 Y N 1.717 122.006 120.300 -0.017 0.000 2.425 51 Y HA 0.122 4.672 4.550 -0.000 0.000 0.331 51 Y C 0.505 176.400 175.900 -0.009 0.000 1.157 51 Y CA -0.471 57.621 58.100 -0.014 0.000 1.372 51 Y CB 0.627 39.077 38.460 -0.016 0.000 1.253 51 Y HN -0.010 nan 8.280 nan 0.000 0.536 52 K N 2.069 122.533 120.400 0.105 0.000 2.211 52 K HA 0.372 4.692 4.320 -0.000 0.000 0.237 52 K C -0.911 175.725 176.600 0.060 0.000 1.002 52 K CA -1.436 54.888 56.287 0.061 0.000 0.885 52 K CB 1.608 34.123 32.500 0.026 0.000 1.136 52 K HN 0.523 nan 8.250 nan 0.000 0.448 53 L N 1.371 122.617 121.223 0.039 0.000 2.584 53 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 53 L C 0.711 177.594 176.870 0.022 0.000 1.195 53 L CA 1.654 56.511 54.840 0.027 0.000 0.920 53 L CB -0.860 41.214 42.059 0.025 0.000 1.173 53 L HN 0.890 nan 8.230 nan 0.000 0.489 54 G N 3.121 111.929 108.800 0.013 0.000 2.370 54 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.268 54 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.268 54 G C -0.630 174.281 174.900 0.018 0.000 1.122 54 G CA -0.046 45.060 45.100 0.010 0.000 0.963 54 G HN 0.697 nan 8.290 nan 0.000 0.500 55 D N -0.153 120.261 120.400 0.023 0.000 2.505 55 D HA 0.414 5.054 4.640 -0.000 0.000 0.250 55 D C 0.430 176.741 176.300 0.019 0.000 1.164 55 D CA -0.447 53.577 54.000 0.040 0.000 0.870 55 D CB 1.855 42.710 40.800 0.092 0.000 1.160 55 D HN 0.174 nan 8.370 nan 0.000 0.549 56 V N 2.505 122.425 119.914 0.010 0.000 2.409 56 V HA 0.160 4.280 4.120 -0.000 0.000 0.270 56 V C 0.898 176.986 176.094 -0.011 0.000 1.019 56 V CA -0.144 62.150 62.300 -0.010 0.000 1.066 56 V CB 0.078 31.897 31.823 -0.007 0.000 1.021 56 V HN 0.428 nan 8.190 nan 0.000 0.476 57 V N 2.526 122.408 119.914 -0.053 0.000 3.166 57 V HA 0.712 4.832 4.120 -0.000 0.000 0.317 57 V C -0.293 175.728 176.094 -0.121 0.000 1.136 57 V CA -0.892 61.350 62.300 -0.096 0.000 1.035 57 V CB 2.220 33.901 31.823 -0.237 0.000 1.110 57 V HN 0.744 nan 8.190 nan 0.000 0.450 58 E N 1.198 121.318 120.200 -0.133 0.000 2.214 58 E HA 0.577 4.927 4.350 -0.000 0.000 0.274 58 E C -1.271 175.234 176.600 -0.157 0.000 0.977 58 E CA -0.836 55.492 56.400 -0.120 0.000 0.827 58 E CB 1.921 31.578 29.700 -0.071 0.000 1.130 58 E HN 0.536 nan 8.360 nan 0.000 0.394 59 I N 2.617 123.094 120.570 -0.155 0.000 2.740 59 I HA 0.510 4.680 4.170 -0.000 0.000 0.303 59 I C -0.223 175.887 176.117 -0.011 0.000 1.044 59 I CA -0.801 60.414 61.300 -0.141 0.000 1.064 59 I CB 1.674 39.466 38.000 -0.346 0.000 1.249 59 I HN 0.551 nan 8.210 nan 0.000 0.433 60 I N 2.550 123.233 120.570 0.189 0.000 2.692 60 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 60 I C -0.108 176.163 176.117 0.258 0.000 1.200 60 I CA -0.592 60.838 61.300 0.217 0.000 1.036 60 I CB 1.981 40.021 38.000 0.066 0.000 1.258 60 I HN 0.683 nan 8.210 nan 0.000 0.421 61 E N 4.979 125.225 120.200 0.076 0.000 2.614 61 E HA 0.065 4.414 4.350 -0.000 0.000 0.245 61 E C -0.973 175.433 176.600 -0.324 0.000 1.039 61 E CA 0.398 56.529 56.400 -0.449 0.000 0.948 61 E CB 0.484 30.061 29.700 -0.205 0.000 0.937 61 E HN 0.583 nan 8.360 nan 0.000 0.498 62 S N 3.951 119.394 115.700 -0.428 0.000 2.766 62 S HA 0.417 4.887 4.470 -0.000 0.000 0.307 62 S C -0.301 174.187 174.600 -0.186 0.000 1.121 62 S CA -0.954 57.127 58.200 -0.198 0.000 0.980 62 S CB 1.319 64.463 63.200 -0.093 0.000 1.159 62 S HN 0.554 nan 8.310 nan 0.000 0.546 63 R N 1.467 121.907 120.500 -0.100 0.000 2.308 63 R HA 0.283 4.623 4.340 -0.000 0.000 0.305 63 R C -2.814 173.443 176.300 -0.072 0.000 1.053 63 R CA -1.694 54.358 56.100 -0.080 0.000 0.957 63 R CB -0.041 30.232 30.300 -0.046 0.000 1.022 63 R HN 0.282 nan 8.270 nan 0.000 0.461 64 P HA -0.145 nan 4.420 nan 0.000 0.263 64 P C -0.173 177.096 177.300 -0.051 0.000 1.145 64 P CA 0.857 63.922 63.100 -0.059 0.000 0.755 64 P CB 0.238 31.910 31.700 -0.047 0.000 0.746 65 I N 0.441 120.977 120.570 -0.057 0.000 4.442 65 I HA 0.165 4.335 4.170 -0.000 0.000 0.331 65 I C 0.343 176.401 176.117 -0.099 0.000 1.364 65 I CA 0.204 61.447 61.300 -0.096 0.000 1.207 65 I CB 0.580 38.494 38.000 -0.142 0.000 1.298 65 I HN 0.369 nan 8.210 nan 0.000 0.463 66 S N 1.395 117.062 115.700 -0.054 0.000 2.751 66 S HA 0.083 4.553 4.470 -0.000 0.000 0.289 66 S C -1.136 173.456 174.600 -0.013 0.000 0.965 66 S CA -0.856 57.322 58.200 -0.037 0.000 0.855 66 S CB 0.882 64.058 63.200 -0.041 0.000 1.068 66 S HN 0.214 nan 8.310 nan 0.000 0.462 67 K N 2.438 122.833 120.400 -0.008 0.000 2.453 67 K HA 0.181 4.501 4.320 -0.000 0.000 0.280 67 K C 0.219 176.828 176.600 0.014 0.000 1.045 67 K CA 0.595 56.884 56.287 0.002 0.000 1.059 67 K CB 0.022 32.523 32.500 0.002 0.000 0.901 67 K HN 0.857 nan 8.250 nan 0.000 0.475 68 R N 2.700 123.216 120.500 0.027 0.000 2.958 68 R HA -0.168 4.172 4.340 -0.000 0.000 0.277 68 R C -1.697 174.639 176.300 0.061 0.000 0.940 68 R CA 1.468 57.594 56.100 0.045 0.000 0.664 68 R CB -1.512 28.806 30.300 0.030 0.000 1.551 68 R HN 0.889 nan 8.270 nan 0.000 0.455 69 K N 1.794 122.244 120.400 0.084 0.000 2.057 69 K HA 0.100 4.420 4.320 -0.000 0.000 0.383 69 K C -1.041 175.605 176.600 0.077 0.000 1.757 69 K CA -0.275 56.072 56.287 0.101 0.000 1.115 69 K CB 0.141 32.668 32.500 0.044 0.000 1.387 69 K HN 0.449 nan 8.250 nan 0.000 0.454 70 R N 2.731 123.307 120.500 0.127 0.000 2.661 70 R HA 0.313 4.653 4.340 -0.000 0.000 0.429 70 R C -1.300 174.792 176.300 -0.346 0.000 1.044 70 R CA -0.237 55.809 56.100 -0.090 0.000 1.065 70 R CB 0.463 30.668 30.300 -0.158 0.000 1.377 70 R HN 0.138 nan 8.270 nan 0.000 0.600 71 F N -0.334 119.639 119.950 0.039 0.000 2.608 71 F HA 0.501 5.028 4.527 -0.000 0.000 0.309 71 F C -0.133 175.682 175.800 0.025 0.000 1.103 71 F CA -0.845 57.158 58.000 0.005 0.000 0.954 71 F CB 1.863 40.844 39.000 -0.031 0.000 1.267 71 F HN -0.233 nan 8.300 nan 0.000 0.444 72 R N 1.175 121.784 120.500 0.183 0.000 2.670 72 R HA 0.664 5.004 4.340 -0.000 0.000 0.289 72 R C -1.416 174.885 176.300 0.003 0.000 0.965 72 R CA -1.217 54.942 56.100 0.097 0.000 0.899 72 R CB 2.263 32.603 30.300 0.067 0.000 1.173 72 R HN 0.355 nan 8.270 nan 0.000 0.456 73 V N 4.929 124.777 119.914 -0.109 0.000 2.393 73 V HA -0.091 4.029 4.120 -0.000 0.000 0.257 73 V C 1.808 177.772 176.094 -0.218 0.000 1.040 73 V CA 0.295 62.401 62.300 -0.322 0.000 1.097 73 V CB 0.109 31.450 31.823 -0.804 0.000 1.101 73 V HN 0.695 nan 8.190 nan 0.000 0.479 74 L N 5.993 127.139 121.223 -0.127 0.000 2.012 74 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 74 L C 1.173 178.043 176.870 0.000 0.000 1.073 74 L CA 2.069 56.884 54.840 -0.041 0.000 0.748 74 L CB -0.220 41.821 42.059 -0.031 0.000 0.891 74 L HN 0.897 nan 8.230 nan 0.000 0.431 75 R N -1.593 118.888 120.500 -0.031 0.000 2.741 75 R HA 0.340 4.680 4.340 -0.000 0.000 0.276 75 R C -1.734 174.623 176.300 0.094 0.000 1.028 75 R CA -0.852 55.301 56.100 0.087 0.000 0.865 75 R CB 0.890 31.225 30.300 0.058 0.000 1.268 75 R HN 0.080 nan 8.270 nan 0.000 0.475 76 L N 2.001 123.349 121.223 0.209 0.000 2.322 76 L HA 0.451 4.791 4.340 -0.000 0.000 0.279 76 L C -0.145 176.772 176.870 0.078 0.000 1.036 76 L CA -0.589 54.359 54.840 0.179 0.000 0.807 76 L CB 1.968 44.172 42.059 0.242 0.000 1.226 76 L HN 0.666 nan 8.230 nan 0.000 0.433 77 V N 2.674 122.616 119.914 0.048 0.000 2.635 77 V HA 0.140 4.260 4.120 -0.000 0.000 0.233 77 V C -0.025 176.084 176.094 0.026 0.000 1.097 77 V CA 0.459 62.773 62.300 0.025 0.000 1.134 77 V CB 0.121 31.948 31.823 0.007 0.000 0.841 77 V HN 0.887 nan 8.190 nan 0.000 0.496 78 E N -0.061 120.154 120.200 0.025 0.000 2.263 78 E HA 0.543 4.893 4.350 -0.000 0.000 0.268 78 E C -0.932 175.684 176.600 0.027 0.000 0.884 78 E CA -0.297 56.116 56.400 0.022 0.000 0.766 78 E CB 2.130 31.838 29.700 0.014 0.000 1.196 78 E HN 0.115 nan 8.360 nan 0.000 0.416 79 S N 2.235 117.950 115.700 0.027 0.000 2.672 79 S HA 0.678 5.148 4.470 -0.000 0.000 0.276 79 S C 0.413 175.025 174.600 0.019 0.000 1.207 79 S CA 0.633 58.850 58.200 0.028 0.000 1.002 79 S CB 0.695 63.909 63.200 0.023 0.000 0.998 79 S HN 1.210 nan 8.310 nan 0.000 0.542 80 G N 2.020 110.832 108.800 0.019 0.000 3.255 80 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.673 80 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.673 80 G C -0.314 174.594 174.900 0.014 0.000 0.995 80 G CA 0.387 45.496 45.100 0.015 0.000 0.988 80 G HN 1.581 nan 8.290 nan 0.000 0.540 81 R N 1.291 121.799 120.500 0.014 0.000 2.116 81 R HA -0.002 4.338 4.340 -0.000 0.000 0.189 81 R C 0.604 176.913 176.300 0.015 0.000 0.890 81 R CA -0.383 55.725 56.100 0.013 0.000 0.733 81 R CB -1.367 28.940 30.300 0.012 0.000 1.467 81 R HN 0.436 nan 8.270 nan 0.000 0.291 82 M N 1.221 120.832 119.600 0.018 0.000 2.686 82 M HA -0.057 4.423 4.480 -0.000 0.000 0.246 82 M C 1.381 177.697 176.300 0.026 0.000 1.096 82 M CA 1.166 56.480 55.300 0.023 0.000 1.076 82 M CB -0.918 31.696 32.600 0.023 0.000 1.504 82 M HN 0.640 nan 8.290 nan 0.000 0.524 83 D N 0.677 121.090 120.400 0.022 0.000 2.218 83 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 83 D C 1.733 178.051 176.300 0.029 0.000 0.976 83 D CA 1.055 55.068 54.000 0.023 0.000 0.853 83 D CB -0.371 40.440 40.800 0.018 0.000 0.939 83 D HN 0.389 nan 8.370 nan 0.000 0.481 84 L N 0.321 121.561 121.223 0.027 0.000 2.446 84 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 84 L C 2.522 179.421 176.870 0.049 0.000 1.116 84 L CA 0.101 54.960 54.840 0.031 0.000 0.844 84 L CB 0.189 42.257 42.059 0.015 0.000 0.970 84 L HN -0.053 nan 8.230 nan 0.000 0.457 85 V N -0.515 119.429 119.914 0.051 0.000 2.407 85 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 85 V C 2.470 178.647 176.094 0.137 0.000 1.041 85 V CA 1.257 63.609 62.300 0.087 0.000 1.040 85 V CB -0.268 31.593 31.823 0.063 0.000 0.671 85 V HN 0.344 nan 8.190 nan 0.000 0.455 86 E N 0.549 120.797 120.200 0.080 0.000 2.058 86 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 86 E C 2.221 178.855 176.600 0.058 0.000 0.997 86 E CA 1.026 57.459 56.400 0.056 0.000 0.801 86 E CB -0.354 29.365 29.700 0.032 0.000 0.746 86 E HN 0.479 nan 8.360 nan 0.000 0.450 87 K N 0.015 120.456 120.400 0.069 0.000 2.293 87 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 87 K C 2.023 178.683 176.600 0.100 0.000 1.045 87 K CA 1.054 57.382 56.287 0.069 0.000 0.933 87 K CB -0.221 32.321 32.500 0.071 0.000 0.736 87 K HN 0.272 nan 8.250 nan 0.000 0.463 88 Y N 0.501 120.791 120.300 -0.017 0.000 2.353 88 Y HA 0.058 4.608 4.550 -0.000 0.000 0.294 88 Y C 1.962 177.822 175.900 -0.067 0.000 1.135 88 Y CA 0.419 58.499 58.100 -0.034 0.000 1.176 88 Y CB -0.221 38.223 38.460 -0.027 0.000 1.124 88 Y HN -0.182 nan 8.280 nan 0.000 0.537 89 L N 0.205 121.397 121.223 -0.051 0.000 2.012 89 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 89 L C 2.317 179.057 176.870 -0.216 0.000 1.073 89 L CA 1.948 56.686 54.840 -0.170 0.000 0.748 89 L CB -0.661 41.387 42.059 -0.017 0.000 0.891 89 L HN 0.325 nan 8.230 nan 0.000 0.431 90 I N -0.993 119.505 120.570 -0.120 0.000 2.163 90 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 90 I C 2.817 178.854 176.117 -0.132 0.000 1.081 90 I CA 0.928 62.170 61.300 -0.096 0.000 1.353 90 I CB -0.519 37.459 38.000 -0.037 0.000 1.054 90 I HN 0.264 nan 8.210 nan 0.000 0.407 91 R N 1.496 121.923 120.500 -0.122 0.000 2.159 91 R HA -0.305 4.035 4.340 -0.000 0.000 0.252 91 R C 2.447 178.583 176.300 -0.274 0.000 1.144 91 R CA 2.549 58.595 56.100 -0.089 0.000 0.961 91 R CB -0.446 29.815 30.300 -0.065 0.000 0.877 91 R HN 0.315 nan 8.270 nan 0.000 0.444 92 R N 0.288 120.433 120.500 -0.593 0.000 2.092 92 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 92 R C 2.355 178.294 176.300 -0.602 0.000 1.119 92 R CA 1.747 57.256 56.100 -0.985 0.000 0.970 92 R CB -0.128 29.646 30.300 -0.876 0.000 0.864 92 R HN 0.424 nan 8.270 nan 0.000 0.440 93 Q N 0.361 119.985 119.800 -0.294 0.000 2.030 93 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 93 Q C 1.854 177.842 176.000 -0.021 0.000 0.986 93 Q CA 2.151 57.874 55.803 -0.133 0.000 0.843 93 Q CB -0.323 28.364 28.738 -0.086 0.000 0.904 93 Q HN 0.573 nan 8.270 nan 0.000 0.420 94 N N -0.173 118.546 118.700 0.031 0.000 2.089 94 N HA -0.266 4.474 4.740 -0.000 0.000 0.198 94 N C 1.556 177.184 175.510 0.198 0.000 1.017 94 N CA 1.502 54.620 53.050 0.113 0.000 0.880 94 N CB -0.363 38.209 38.487 0.143 0.000 1.042 94 N HN 0.218 nan 8.380 nan 0.000 0.446 95 Y N 1.179 121.453 120.300 -0.043 0.000 2.144 95 Y HA -0.244 4.306 4.550 -0.000 0.000 0.277 95 Y C 2.074 177.957 175.900 -0.028 0.000 1.229 95 Y CA 1.109 59.187 58.100 -0.036 0.000 1.144 95 Y CB -0.745 37.688 38.460 -0.046 0.000 0.953 95 Y HN 0.204 nan 8.280 nan 0.000 0.515 96 Q N -0.131 119.756 119.800 0.145 0.000 2.344 96 Q HA 0.039 4.379 4.340 -0.000 0.000 0.212 96 Q C 1.039 177.065 176.000 0.043 0.000 0.943 96 Q CA 0.833 56.678 55.803 0.070 0.000 0.955 96 Q CB -0.405 28.357 28.738 0.040 0.000 1.000 96 Q HN 0.582 nan 8.270 nan 0.000 0.488 97 S N -0.873 114.855 115.700 0.047 0.000 2.741 97 S HA 0.385 4.855 4.470 -0.000 0.000 0.247 97 S C 0.050 174.658 174.600 0.014 0.000 1.050 97 S CA -0.576 57.640 58.200 0.026 0.000 1.025 97 S CB -0.297 62.919 63.200 0.027 0.000 0.897 97 S HN 0.196 nan 8.310 nan 0.000 0.508 98 L N 1.310 122.538 121.223 0.008 0.000 2.555 98 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 98 L C -0.140 176.722 176.870 -0.012 0.000 0.972 98 L CA -0.394 54.439 54.840 -0.012 0.000 0.876 98 L CB 1.250 43.286 42.059 -0.038 0.000 1.216 98 L HN 0.350 nan 8.230 nan 0.000 0.415 99 S N 1.493 117.188 115.700 -0.009 0.000 6.442 99 S HA 0.171 4.641 4.470 -0.000 0.000 0.141 99 S C 0.364 174.961 174.600 -0.005 0.000 1.442 99 S CA -0.619 57.577 58.200 -0.007 0.000 0.962 99 S CB 0.776 63.975 63.200 -0.001 0.000 1.474 99 S HN 0.404 nan 8.310 nan 0.000 0.517 100 K N -0.158 120.241 120.400 -0.002 0.000 2.387 100 K HA 0.414 4.734 4.320 -0.000 0.000 0.197 100 K C 1.093 177.693 176.600 -0.000 0.000 1.127 100 K CA -0.267 56.020 56.287 -0.001 0.000 0.950 100 K CB 0.345 32.845 32.500 -0.001 0.000 1.017 100 K HN 0.130 nan 8.250 nan 0.000 0.519 101 R N 0.095 120.596 120.500 0.001 0.000 3.139 101 R HA 0.561 4.901 4.340 -0.000 0.000 0.218 101 R C 0.053 176.355 176.300 0.003 0.000 1.637 101 R CA 0.055 56.156 56.100 0.002 0.000 0.971 101 R CB 1.141 31.443 30.300 0.003 0.000 2.211 101 R HN 0.277 nan 8.270 nan 0.000 0.535 102 G N -1.745 107.057 108.800 0.004 0.000 2.350 102 G HA2 0.367 4.327 3.960 -0.000 0.000 0.276 102 G HA3 0.367 4.327 3.960 -0.000 0.000 0.276 102 G C -0.886 174.016 174.900 0.004 0.000 1.313 102 G CA 0.189 45.292 45.100 0.005 0.000 0.903 102 G HN 0.977 nan 8.290 nan 0.000 0.490 103 G N -1.693 107.109 108.800 0.004 0.000 2.333 103 G HA2 0.559 4.519 3.960 -0.000 0.000 0.330 103 G HA3 0.559 4.519 3.960 -0.000 0.000 0.330 103 G C 0.036 174.938 174.900 0.003 0.000 1.465 103 G CA 0.626 45.727 45.100 0.003 0.000 0.996 103 G HN 1.749 nan 8.290 nan 0.000 0.655 104 K N -1.581 118.820 120.400 0.002 0.000 2.075 104 K HA -0.005 4.315 4.320 -0.000 0.000 0.144 104 K C 0.781 177.383 176.600 0.003 0.000 1.038 104 K CA 2.739 59.027 56.287 0.002 0.000 0.321 104 K CB -1.680 30.822 32.500 0.002 0.000 0.709 104 K HN 2.609 nan 8.250 nan 0.000 0.762 105 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 52.040 52.037 0.005 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