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 3oge_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 0.000 177.284 177.300 -0.027 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 K N 2.106 122.483 120.400 -0.039 0.000 2.161 3 K HA 0.016 4.337 4.320 0.001 0.000 0.260 3 K C 0.623 177.190 176.600 -0.055 0.000 1.158 3 K CA -0.054 56.196 56.287 -0.062 0.000 1.172 3 K CB 0.174 32.630 32.500 -0.074 0.000 0.917 3 K HN 0.258 nan 8.250 nan 0.000 0.410 4 K N 1.882 122.257 120.400 -0.042 0.000 2.579 4 K HA -0.140 4.180 4.320 0.001 0.000 0.277 4 K C -0.405 176.200 176.600 0.009 0.000 0.985 4 K CA 0.507 56.791 56.287 -0.003 0.000 1.088 4 K CB 0.260 32.782 32.500 0.036 0.000 0.836 4 K HN 0.224 nan 8.250 nan 0.000 0.487 5 V N 4.913 124.838 119.914 0.018 0.000 3.284 5 V HA 0.661 4.782 4.120 0.001 0.000 0.309 5 V C -0.127 175.970 176.094 0.005 0.000 1.190 5 V CA -1.034 61.277 62.300 0.019 0.000 1.038 5 V CB 1.389 33.210 31.823 -0.004 0.000 1.198 5 V HN 0.727 nan 8.190 nan 0.000 0.465 6 L N 0.016 121.216 121.223 -0.038 0.000 2.731 6 L HA 0.368 4.708 4.340 0.001 0.000 0.256 6 L C -1.187 175.619 176.870 -0.107 0.000 0.947 6 L CA -0.272 54.504 54.840 -0.107 0.000 0.914 6 L CB 2.718 44.618 42.059 -0.264 0.000 1.470 6 L HN 0.612 nan 8.230 nan 0.000 0.421 7 T N 0.769 115.268 114.554 -0.091 0.000 2.855 7 T HA 0.861 5.212 4.350 0.001 0.000 0.281 7 T C -0.088 174.565 174.700 -0.080 0.000 1.007 7 T CA -0.333 61.721 62.100 -0.075 0.000 1.009 7 T CB 2.075 70.918 68.868 -0.041 0.000 0.983 7 T HN 0.899 nan 8.240 nan 0.000 0.455 8 G N 0.523 109.277 108.800 -0.077 0.000 2.356 8 G HA2 0.477 4.438 3.960 0.001 0.000 0.294 8 G HA3 0.477 4.438 3.960 0.001 0.000 0.294 8 G C -1.738 173.123 174.900 -0.065 0.000 1.423 8 G CA -0.637 44.423 45.100 -0.067 0.000 0.806 8 G HN 0.683 nan 8.290 nan 0.000 0.527 9 V N 0.293 120.172 119.914 -0.058 0.000 2.509 9 V HA 0.409 4.530 4.120 0.001 0.000 0.284 9 V C 0.629 176.672 176.094 -0.084 0.000 1.047 9 V CA -0.632 61.633 62.300 -0.058 0.000 0.952 9 V CB 1.585 33.378 31.823 -0.050 0.000 0.988 9 V HN 0.603 nan 8.190 nan 0.000 0.469 10 V N 6.197 126.071 119.914 -0.066 0.000 2.421 10 V HA 0.040 4.160 4.120 0.001 0.000 0.271 10 V C 1.020 177.056 176.094 -0.097 0.000 1.031 10 V CA 0.447 62.705 62.300 -0.070 0.000 1.032 10 V CB 0.977 32.787 31.823 -0.023 0.000 1.009 10 V HN 0.841 nan 8.190 nan 0.000 0.477 11 V N 1.976 121.786 119.914 -0.173 0.000 2.949 11 V HA 0.245 4.366 4.120 0.001 0.000 0.245 11 V C 0.895 176.909 176.094 -0.134 0.000 1.086 11 V CA 0.635 62.784 62.300 -0.253 0.000 1.097 11 V CB 0.461 31.871 31.823 -0.688 0.000 0.762 11 V HN 0.661 nan 8.190 nan 0.000 0.470 12 S N 1.567 117.211 115.700 -0.093 0.000 2.500 12 S HA 0.467 4.937 4.470 0.001 0.000 0.301 12 S C -0.016 174.583 174.600 -0.002 0.000 1.092 12 S CA 0.006 58.192 58.200 -0.023 0.000 1.030 12 S CB 1.721 64.918 63.200 -0.005 0.000 1.031 12 S HN 0.689 nan 8.310 nan 0.000 0.483 13 D N 2.825 123.235 120.400 0.016 0.000 2.527 13 D HA 0.121 4.761 4.640 0.001 0.000 0.224 13 D C 0.063 176.382 176.300 0.032 0.000 1.217 13 D CA -0.255 53.761 54.000 0.028 0.000 0.819 13 D CB 0.096 40.914 40.800 0.031 0.000 1.061 13 D HN 0.389 nan 8.370 nan 0.000 0.515 14 K N 0.603 121.021 120.400 0.030 0.000 2.790 14 K HA 0.289 4.609 4.320 0.001 0.000 0.229 14 K C 0.060 176.680 176.600 0.032 0.000 1.040 14 K CA 0.088 56.394 56.287 0.031 0.000 1.211 14 K CB 0.170 32.689 32.500 0.031 0.000 1.002 14 K HN 0.173 nan 8.250 nan 0.000 0.479 15 M N 0.322 119.944 119.600 0.037 0.000 2.535 15 M HA 0.202 4.682 4.480 0.001 0.000 0.314 15 M C -0.826 175.502 176.300 0.047 0.000 1.153 15 M CA -0.668 54.656 55.300 0.040 0.000 0.924 15 M CB 2.120 34.745 32.600 0.043 0.000 1.710 15 M HN -0.016 nan 8.290 nan 0.000 0.451 16 Q N 3.484 123.311 119.800 0.046 0.000 2.325 16 Q HA 0.099 4.440 4.340 0.001 0.000 0.256 16 Q C -0.585 175.458 176.000 0.072 0.000 1.142 16 Q CA 0.478 56.311 55.803 0.050 0.000 0.902 16 Q CB 0.157 28.920 28.738 0.042 0.000 1.350 16 Q HN 0.544 nan 8.270 nan 0.000 0.449 17 K N 0.504 120.951 120.400 0.079 0.000 3.192 17 K HA -0.144 4.177 4.320 0.001 0.000 0.278 17 K C -0.811 175.881 176.600 0.153 0.000 1.164 17 K CA 0.723 57.077 56.287 0.111 0.000 0.816 17 K CB -1.648 30.940 32.500 0.146 0.000 1.256 17 K HN 0.586 nan 8.250 nan 0.000 0.497 18 T N -0.721 113.901 114.554 0.113 0.000 2.889 18 T HA 0.615 4.965 4.350 0.001 0.000 0.315 18 T C -0.534 174.212 174.700 0.075 0.000 1.291 18 T CA -0.459 61.710 62.100 0.114 0.000 1.028 18 T CB 2.616 71.545 68.868 0.102 0.000 1.235 18 T HN 0.205 nan 8.240 nan 0.000 0.491 19 V N -1.409 118.541 119.914 0.060 0.000 3.078 19 V HA 0.882 5.002 4.120 0.001 0.000 0.311 19 V C -0.607 175.493 176.094 0.010 0.000 1.138 19 V CA -0.892 61.425 62.300 0.028 0.000 1.007 19 V CB 2.023 33.856 31.823 0.016 0.000 1.045 19 V HN 0.855 nan 8.190 nan 0.000 0.432 20 T N 2.425 116.969 114.554 -0.016 0.000 2.753 20 T HA 0.572 4.922 4.350 0.001 0.000 0.297 20 T C -0.306 174.352 174.700 -0.070 0.000 0.981 20 T CA -0.200 61.878 62.100 -0.037 0.000 0.956 20 T CB 0.948 69.780 68.868 -0.059 0.000 0.936 20 T HN 0.713 nan 8.240 nan 0.000 0.463 21 V N 5.361 125.245 119.914 -0.050 0.000 2.364 21 V HA 0.325 4.446 4.120 0.001 0.000 0.272 21 V C 0.124 176.193 176.094 -0.042 0.000 1.036 21 V CA -0.997 61.260 62.300 -0.071 0.000 0.880 21 V CB 0.986 32.753 31.823 -0.094 0.000 0.991 21 V HN 0.641 nan 8.190 nan 0.000 0.460 22 L N 7.408 128.577 121.223 -0.090 0.000 2.360 22 L HA 0.453 4.793 4.340 0.001 0.000 0.276 22 L C -0.166 176.697 176.870 -0.012 0.000 1.121 22 L CA 0.557 55.364 54.840 -0.056 0.000 0.845 22 L CB 1.164 43.147 42.059 -0.126 0.000 1.143 22 L HN 0.448 nan 8.230 nan 0.000 0.452 23 V N 5.403 125.346 119.914 0.047 0.000 2.448 23 V HA 0.433 4.553 4.120 0.001 0.000 0.295 23 V C -0.054 176.074 176.094 0.057 0.000 1.025 23 V CA -0.794 61.523 62.300 0.028 0.000 0.859 23 V CB 1.530 33.362 31.823 0.015 0.000 0.988 23 V HN 0.777 nan 8.190 nan 0.000 0.431 24 E N 4.250 124.474 120.200 0.040 0.000 2.277 24 E HA 0.687 5.038 4.350 0.001 0.000 0.274 24 E C -0.288 176.352 176.600 0.066 0.000 1.022 24 E CA -0.739 55.697 56.400 0.061 0.000 0.853 24 E CB 1.566 31.297 29.700 0.052 0.000 1.086 24 E HN 0.726 nan 8.360 nan 0.000 0.397 25 R N 1.147 121.706 120.500 0.100 0.000 2.651 25 R HA 0.312 4.653 4.340 0.001 0.000 0.278 25 R C -1.064 175.352 176.300 0.193 0.000 1.010 25 R CA -0.928 55.244 56.100 0.119 0.000 0.896 25 R CB 1.344 31.705 30.300 0.101 0.000 1.211 25 R HN 0.487 nan 8.270 nan 0.000 0.456 26 Q N 2.723 122.637 119.800 0.190 0.000 2.297 26 Q HA 0.710 5.050 4.340 0.001 0.000 0.269 26 Q C -0.885 175.332 176.000 0.362 0.000 1.051 26 Q CA -1.017 54.914 55.803 0.214 0.000 0.869 26 Q CB 2.314 31.110 28.738 0.097 0.000 1.346 26 Q HN 0.693 nan 8.270 nan 0.000 0.457 27 F N -3.717 116.256 119.950 0.038 0.000 2.746 27 F HA 0.520 5.048 4.527 0.001 0.000 0.311 27 F C -3.292 172.540 175.800 0.053 0.000 1.135 27 F CA -2.368 55.654 58.000 0.037 0.000 0.954 27 F CB 0.688 39.704 39.000 0.027 0.000 1.276 27 F HN 0.272 nan 8.300 nan 0.000 0.440 28 P HA 0.101 nan 4.420 nan 0.000 0.271 28 P C -1.059 176.244 177.300 0.005 0.000 1.216 28 P CA 0.242 63.339 63.100 -0.005 0.000 0.776 28 P CB 0.354 32.097 31.700 0.072 0.000 0.881 29 H N 6.210 125.194 119.070 -0.144 0.000 2.620 29 H HA 0.147 4.703 4.556 0.001 0.000 0.313 29 H C -1.525 173.793 175.328 -0.018 0.000 1.075 29 H CA -2.194 53.791 56.048 -0.103 0.000 1.397 29 H CB 0.933 30.619 29.762 -0.127 0.000 1.446 29 H HN 0.261 nan 8.280 nan 0.000 0.493 30 P HA -0.161 nan 4.420 nan 0.000 0.229 30 P C 0.809 177.981 177.300 -0.213 0.000 1.147 30 P CA 0.787 63.736 63.100 -0.252 0.000 0.766 30 P CB 0.324 31.856 31.700 -0.279 0.000 0.775 31 L N -4.817 116.329 121.223 -0.128 0.000 3.857 31 L HA 0.256 4.597 4.340 0.001 0.000 0.369 31 L C 1.058 177.934 176.870 0.010 0.000 1.105 31 L CA 0.486 55.244 54.840 -0.138 0.000 1.360 31 L CB 0.019 41.826 42.059 -0.420 0.000 1.813 31 L HN -0.251 nan 8.230 nan 0.000 0.630 32 Y N -1.073 119.463 120.300 0.394 0.000 2.527 32 Y HA 0.516 5.067 4.550 0.001 0.000 0.247 32 Y C 1.799 177.701 175.900 0.003 0.000 1.138 32 Y CA -0.134 57.973 58.100 0.012 0.000 1.228 32 Y CB 1.044 39.308 38.460 -0.326 0.000 1.252 32 Y HN 0.186 nan 8.280 nan 0.000 0.531 33 G N 1.610 110.559 108.800 0.248 0.000 4.754 33 G HA2 -0.423 3.537 3.960 0.001 0.000 0.222 33 G HA3 -0.423 3.537 3.960 0.001 0.000 0.222 33 G C 0.432 175.373 174.900 0.068 0.000 1.377 33 G CA 0.315 45.492 45.100 0.129 0.000 0.942 33 G HN 0.291 nan 8.290 nan 0.000 0.671 34 K N 1.352 121.765 120.400 0.022 0.000 2.475 34 K HA 0.067 4.387 4.320 0.001 0.000 0.259 34 K C 0.784 177.351 176.600 -0.055 0.000 1.029 34 K CA 0.556 56.826 56.287 -0.028 0.000 1.137 34 K CB 0.003 32.464 32.500 -0.064 0.000 0.774 34 K HN 0.533 nan 8.250 nan 0.000 0.475 35 V N 6.557 126.434 119.914 -0.062 0.000 2.763 35 V HA 0.052 4.172 4.120 0.001 0.000 0.306 35 V C 0.665 176.660 176.094 -0.164 0.000 1.059 35 V CA 0.193 62.427 62.300 -0.110 0.000 1.138 35 V CB 0.125 31.916 31.823 -0.054 0.000 0.940 35 V HN 0.643 nan 8.190 nan 0.000 0.489 36 I N 1.124 121.501 120.570 -0.322 0.000 2.608 36 I HA 0.644 4.815 4.170 0.001 0.000 0.295 36 I C -0.488 175.520 176.117 -0.181 0.000 1.049 36 I CA -1.063 60.077 61.300 -0.266 0.000 1.063 36 I CB 2.069 39.882 38.000 -0.312 0.000 1.248 36 I HN 0.442 nan 8.210 nan 0.000 0.424 37 K N 5.029 125.407 120.400 -0.036 0.000 2.172 37 K HA 0.634 4.955 4.320 0.001 0.000 0.276 37 K C -0.711 175.956 176.600 0.112 0.000 1.013 37 K CA -0.691 55.629 56.287 0.055 0.000 0.913 37 K CB 2.122 34.649 32.500 0.045 0.000 1.055 37 K HN 0.583 nan 8.250 nan 0.000 0.461 38 R N 0.353 120.964 120.500 0.185 0.000 2.836 38 R HA 0.400 4.740 4.340 0.001 0.000 0.269 38 R C -1.441 174.945 176.300 0.143 0.000 1.010 38 R CA -0.382 55.830 56.100 0.186 0.000 0.930 38 R CB 2.007 32.477 30.300 0.284 0.000 1.218 38 R HN 0.884 nan 8.270 nan 0.000 0.473 39 S N 0.655 116.424 115.700 0.115 0.000 2.565 39 S HA 0.573 5.044 4.470 0.001 0.000 0.269 39 S C -1.620 173.028 174.600 0.079 0.000 1.153 39 S CA -1.048 57.212 58.200 0.099 0.000 0.835 39 S CB 2.043 65.301 63.200 0.097 0.000 1.122 39 S HN 0.528 nan 8.310 nan 0.000 0.462 40 K N 0.489 120.936 120.400 0.079 0.000 2.477 40 K HA 0.480 4.800 4.320 0.001 0.000 0.255 40 K C -1.566 175.040 176.600 0.012 0.000 0.952 40 K CA -0.743 55.546 56.287 0.003 0.000 0.826 40 K CB 1.779 34.228 32.500 -0.084 0.000 1.331 40 K HN 0.761 nan 8.250 nan 0.000 0.437 41 K N 2.428 122.769 120.400 -0.098 0.000 2.159 41 K HA 0.315 4.636 4.320 0.001 0.000 0.266 41 K C -1.240 175.220 176.600 -0.232 0.000 0.975 41 K CA -0.688 55.561 56.287 -0.064 0.000 0.865 41 K CB 1.010 33.482 32.500 -0.046 0.000 1.087 41 K HN 0.344 nan 8.250 nan 0.000 0.446 42 Y N 1.321 121.511 120.300 -0.183 0.000 2.429 42 Y HA 0.303 4.853 4.550 0.001 0.000 0.342 42 Y C -0.024 175.797 175.900 -0.132 0.000 1.004 42 Y CA -1.079 56.882 58.100 -0.232 0.000 1.075 42 Y CB 1.291 39.461 38.460 -0.483 0.000 1.214 42 Y HN 0.218 nan 8.280 nan 0.000 0.455 43 L N 3.500 124.761 121.223 0.062 0.000 2.260 43 L HA 0.611 4.951 4.340 0.001 0.000 0.289 43 L C -0.010 176.934 176.870 0.122 0.000 1.057 43 L CA -0.586 54.295 54.840 0.068 0.000 0.811 43 L CB 0.640 42.731 42.059 0.054 0.000 1.184 43 L HN 0.758 nan 8.230 nan 0.000 0.429 44 A N 2.863 125.742 122.820 0.099 0.000 2.303 44 A HA 0.366 4.687 4.320 0.001 0.000 0.320 44 A C -0.536 177.140 177.584 0.154 0.000 1.192 44 A CA -0.595 51.515 52.037 0.121 0.000 0.821 44 A CB 0.492 19.509 19.000 0.029 0.000 1.188 44 A HN 0.722 nan 8.150 nan 0.000 0.492 45 H N 1.598 120.706 119.070 0.063 0.000 2.929 45 H HA 0.301 4.858 4.556 0.001 0.000 0.317 45 H C -0.978 174.381 175.328 0.052 0.000 1.031 45 H CA 0.572 56.652 56.048 0.053 0.000 1.466 45 H CB 0.700 30.492 29.762 0.050 0.000 1.482 45 H HN 0.553 nan 8.280 nan 0.000 0.561 46 D N 7.097 127.473 120.400 -0.040 0.000 2.443 46 D HA 0.181 4.822 4.640 0.001 0.000 0.281 46 D C -2.168 174.040 176.300 -0.153 0.000 1.210 46 D CA -1.986 51.968 54.000 -0.076 0.000 0.875 46 D CB 0.920 41.777 40.800 0.096 0.000 1.125 46 D HN 0.378 nan 8.370 nan 0.000 0.503 47 P HA -0.009 nan 4.420 nan 0.000 0.239 47 P C 0.123 177.388 177.300 -0.059 0.000 1.184 47 P CA 0.614 63.587 63.100 -0.211 0.000 0.760 47 P CB 0.370 31.909 31.700 -0.268 0.000 0.884 48 E N -0.495 119.680 120.200 -0.041 0.000 2.714 48 E HA 0.058 4.408 4.350 0.001 0.000 0.219 48 E C 0.090 176.680 176.600 -0.016 0.000 0.979 48 E CA -0.376 56.008 56.400 -0.026 0.000 1.092 48 E CB 0.122 29.796 29.700 -0.044 0.000 1.049 48 E HN 0.008 nan 8.360 nan 0.000 0.487 49 E N 1.227 121.436 120.200 0.014 0.000 2.499 49 E HA -0.290 4.061 4.350 0.001 0.000 0.247 49 E C 0.997 177.593 176.600 -0.006 0.000 1.257 49 E CA 1.297 57.714 56.400 0.029 0.000 0.717 49 E CB -0.859 28.854 29.700 0.022 0.000 1.264 49 E HN 0.549 nan 8.360 nan 0.000 0.407 50 K N -1.182 119.182 120.400 -0.059 0.000 2.439 50 K HA -0.078 4.243 4.320 0.001 0.000 0.197 50 K C 0.420 176.812 176.600 -0.347 0.000 1.041 50 K CA 0.778 56.933 56.287 -0.220 0.000 0.970 50 K CB 0.039 32.348 32.500 -0.319 0.000 0.773 50 K HN 0.056 nan 8.250 nan 0.000 0.479 51 Y N 3.022 123.311 120.300 -0.018 0.000 2.328 51 Y HA 0.197 4.748 4.550 0.001 0.000 0.337 51 Y C 0.418 176.312 175.900 -0.010 0.000 1.008 51 Y CA -1.107 56.984 58.100 -0.014 0.000 1.129 51 Y CB 1.121 39.572 38.460 -0.015 0.000 1.185 51 Y HN -0.043 nan 8.280 nan 0.000 0.476 52 K N 2.210 122.678 120.400 0.112 0.000 2.526 52 K HA 0.497 4.817 4.320 0.001 0.000 0.256 52 K C -1.072 175.567 176.600 0.065 0.000 1.035 52 K CA -1.046 55.279 56.287 0.064 0.000 1.011 52 K CB 0.781 33.296 32.500 0.026 0.000 1.343 52 K HN 0.549 nan 8.250 nan 0.000 0.510 53 L N 0.255 121.501 121.223 0.038 0.000 2.278 53 L HA 0.349 4.689 4.340 0.001 0.000 0.287 53 L C 0.706 177.589 176.870 0.021 0.000 1.072 53 L CA 1.523 56.378 54.840 0.025 0.000 0.819 53 L CB 0.105 42.176 42.059 0.020 0.000 1.176 53 L HN 1.016 nan 8.230 nan 0.000 0.435 54 G N 2.445 111.253 108.800 0.013 0.000 2.184 54 G HA2 -0.201 3.760 3.960 0.001 0.000 0.206 54 G HA3 -0.201 3.760 3.960 0.001 0.000 0.206 54 G C -0.256 174.654 174.900 0.017 0.000 0.995 54 G CA -0.048 45.058 45.100 0.010 0.000 0.651 54 G HN 0.623 nan 8.290 nan 0.000 0.511 55 D N 1.071 121.491 120.400 0.034 0.000 2.348 55 D HA 0.424 5.064 4.640 0.001 0.000 0.253 55 D C 0.709 177.023 176.300 0.023 0.000 1.161 55 D CA -0.043 53.988 54.000 0.052 0.000 0.876 55 D CB 1.935 42.810 40.800 0.124 0.000 1.160 55 D HN 0.149 nan 8.370 nan 0.000 0.459 56 V N 3.052 122.976 119.914 0.017 0.000 2.488 56 V HA 0.305 4.426 4.120 0.001 0.000 0.277 56 V C 0.675 176.766 176.094 -0.006 0.000 1.046 56 V CA -0.356 61.941 62.300 -0.004 0.000 0.986 56 V CB 0.945 32.767 31.823 -0.001 0.000 0.989 56 V HN 0.369 nan 8.190 nan 0.000 0.475 57 V N 2.223 122.111 119.914 -0.044 0.000 3.160 57 V HA 0.663 4.783 4.120 0.001 0.000 0.310 57 V C -0.653 175.389 176.094 -0.087 0.000 1.181 57 V CA -1.125 61.131 62.300 -0.074 0.000 1.047 57 V CB 2.160 33.875 31.823 -0.179 0.000 1.068 57 V HN 0.748 nan 8.190 nan 0.000 0.441 58 E N 1.120 121.267 120.200 -0.088 0.000 2.202 58 E HA 0.683 5.033 4.350 0.001 0.000 0.272 58 E C -1.462 175.084 176.600 -0.090 0.000 0.951 58 E CA -0.759 55.596 56.400 -0.074 0.000 0.813 58 E CB 2.151 31.828 29.700 -0.039 0.000 1.151 58 E HN 0.452 nan 8.360 nan 0.000 0.398 59 I N 2.914 123.448 120.570 -0.060 0.000 2.647 59 I HA 0.407 4.577 4.170 0.001 0.000 0.295 59 I C -0.360 175.804 176.117 0.078 0.000 1.078 59 I CA -0.690 60.612 61.300 0.002 0.000 1.048 59 I CB 1.680 39.672 38.000 -0.012 0.000 1.239 59 I HN 0.574 nan 8.210 nan 0.000 0.421 60 I N 3.955 124.567 120.570 0.071 0.000 2.441 60 I HA 0.283 4.454 4.170 0.001 0.000 0.295 60 I C 0.522 176.504 176.117 -0.225 0.000 0.994 60 I CA -0.579 60.710 61.300 -0.020 0.000 1.144 60 I CB 1.699 39.670 38.000 -0.048 0.000 1.314 60 I HN 0.711 nan 8.210 nan 0.000 0.445 61 E N 5.229 125.168 120.200 -0.435 0.000 2.672 61 E HA -0.025 4.326 4.350 0.001 0.000 0.234 61 E C -0.832 175.486 176.600 -0.471 0.000 1.162 61 E CA 0.255 56.164 56.400 -0.817 0.000 0.952 61 E CB 0.322 29.764 29.700 -0.430 0.000 0.987 61 E HN 0.547 nan 8.360 nan 0.000 0.507 62 S N 3.588 119.006 115.700 -0.471 0.000 2.745 62 S HA 0.344 4.815 4.470 0.001 0.000 0.292 62 S C -0.134 174.369 174.600 -0.161 0.000 1.133 62 S CA -0.964 57.111 58.200 -0.208 0.000 0.998 62 S CB 1.355 64.501 63.200 -0.091 0.000 1.087 62 S HN 0.556 nan 8.310 nan 0.000 0.551 63 R N 1.379 121.828 120.500 -0.085 0.000 2.590 63 R HA 0.149 4.490 4.340 0.001 0.000 0.274 63 R C -2.811 173.462 176.300 -0.046 0.000 1.061 63 R CA -1.173 54.891 56.100 -0.060 0.000 1.081 63 R CB -0.408 29.870 30.300 -0.037 0.000 0.984 63 R HN 0.234 nan 8.270 nan 0.000 0.448 64 P HA -0.051 nan 4.420 nan 0.000 0.256 64 P C -0.097 177.179 177.300 -0.040 0.000 1.173 64 P CA 0.401 63.486 63.100 -0.025 0.000 0.768 64 P CB 0.203 31.892 31.700 -0.019 0.000 0.758 65 I N 1.361 121.900 120.570 -0.053 0.000 3.081 65 I HA 0.061 4.232 4.170 0.001 0.000 0.274 65 I C 0.955 177.010 176.117 -0.102 0.000 1.178 65 I CA 0.833 62.059 61.300 -0.123 0.000 1.460 65 I CB -0.202 37.658 38.000 -0.233 0.000 1.137 65 I HN 0.395 nan 8.210 nan 0.000 0.443 66 S N -0.509 115.160 115.700 -0.053 0.000 2.622 66 S HA 0.282 4.752 4.470 0.001 0.000 0.275 66 S C -0.679 173.917 174.600 -0.008 0.000 1.112 66 S CA -1.187 56.993 58.200 -0.033 0.000 0.837 66 S CB 0.783 63.959 63.200 -0.039 0.000 1.082 66 S HN 0.134 nan 8.310 nan 0.000 0.456 67 K N 0.648 121.046 120.400 -0.004 0.000 2.591 67 K HA -0.009 4.311 4.320 0.001 0.000 0.280 67 K C 1.013 177.620 176.600 0.013 0.000 0.964 67 K CA 1.140 57.430 56.287 0.004 0.000 1.014 67 K CB 0.063 32.563 32.500 0.001 0.000 0.877 67 K HN 1.010 nan 8.250 nan 0.000 0.502 68 R N 0.696 121.208 120.500 0.019 0.000 3.953 68 R HA -0.212 4.129 4.340 0.001 0.000 0.448 68 R C -0.909 175.421 176.300 0.050 0.000 1.016 68 R CA 2.353 58.464 56.100 0.020 0.000 1.398 68 R CB -1.354 28.950 30.300 0.006 0.000 2.021 68 R HN 0.668 nan 8.270 nan 0.000 0.538 69 K N 0.226 120.665 120.400 0.066 0.000 2.575 69 K HA 0.412 4.732 4.320 0.001 0.000 0.236 69 K C -0.857 175.823 176.600 0.133 0.000 0.976 69 K CA -0.671 55.678 56.287 0.102 0.000 0.985 69 K CB 0.647 33.179 32.500 0.053 0.000 1.198 69 K HN 0.193 nan 8.250 nan 0.000 0.464 70 R N 3.302 123.963 120.500 0.269 0.000 2.711 70 R HA 0.296 4.636 4.340 0.001 0.000 0.350 70 R C -1.556 174.860 176.300 0.193 0.000 1.146 70 R CA -0.187 56.036 56.100 0.206 0.000 1.190 70 R CB 0.418 30.808 30.300 0.150 0.000 1.312 70 R HN 0.343 nan 8.270 nan 0.000 0.635 71 F N -0.591 119.400 119.950 0.067 0.000 2.670 71 F HA 0.379 4.906 4.527 0.001 0.000 0.332 71 F C -0.059 175.770 175.800 0.050 0.000 1.179 71 F CA -0.822 57.205 58.000 0.045 0.000 1.076 71 F CB 1.618 40.645 39.000 0.045 0.000 1.322 71 F HN -0.167 nan 8.300 nan 0.000 0.515 72 R N 1.496 122.084 120.500 0.146 0.000 2.500 72 R HA 0.676 5.016 4.340 0.001 0.000 0.277 72 R C -0.969 175.352 176.300 0.034 0.000 1.026 72 R CA -1.005 55.161 56.100 0.110 0.000 1.058 72 R CB 1.665 32.011 30.300 0.076 0.000 1.078 72 R HN 0.353 nan 8.270 nan 0.000 0.509 73 V N 5.028 124.910 119.914 -0.055 0.000 2.421 73 V HA -0.080 4.040 4.120 0.001 0.000 0.271 73 V C 1.614 177.621 176.094 -0.145 0.000 1.031 73 V CA 0.171 62.341 62.300 -0.217 0.000 1.032 73 V CB 0.397 31.891 31.823 -0.548 0.000 1.009 73 V HN 0.677 nan 8.190 nan 0.000 0.477 74 L N 5.928 127.089 121.223 -0.103 0.000 1.913 74 L HA 0.060 4.400 4.340 0.001 0.000 0.217 74 L C 1.262 178.140 176.870 0.014 0.000 1.086 74 L CA 1.971 56.791 54.840 -0.033 0.000 0.772 74 L CB -0.151 41.893 42.059 -0.026 0.000 0.887 74 L HN 0.901 nan 8.230 nan 0.000 0.432 75 R N -1.551 118.957 120.500 0.015 0.000 2.795 75 R HA 0.482 4.822 4.340 0.001 0.000 0.268 75 R C -1.068 175.307 176.300 0.125 0.000 1.041 75 R CA -0.965 55.203 56.100 0.114 0.000 0.927 75 R CB 1.000 31.344 30.300 0.073 0.000 1.235 75 R HN 0.035 nan 8.270 nan 0.000 0.463 76 L N 0.663 122.018 121.223 0.220 0.000 2.418 76 L HA 0.310 4.650 4.340 0.001 0.000 0.265 76 L C -0.028 176.892 176.870 0.085 0.000 1.143 76 L CA 0.136 55.096 54.840 0.199 0.000 0.809 76 L CB 1.835 44.018 42.059 0.207 0.000 1.124 76 L HN 0.677 nan 8.230 nan 0.000 0.456 77 V N 1.355 121.304 119.914 0.059 0.000 3.431 77 V HA 0.267 4.387 4.120 0.001 0.000 0.255 77 V C -0.718 175.392 176.094 0.028 0.000 1.403 77 V CA 0.546 62.865 62.300 0.031 0.000 1.101 77 V CB -0.104 31.727 31.823 0.012 0.000 0.891 77 V HN 0.921 nan 8.190 nan 0.000 0.446 78 E N -0.609 119.612 120.200 0.035 0.000 3.140 78 E HA 0.190 4.541 4.350 0.001 0.000 0.381 78 E C -0.703 175.916 176.600 0.031 0.000 0.989 78 E CA -0.111 56.306 56.400 0.028 0.000 0.728 78 E CB 0.186 29.897 29.700 0.018 0.000 1.403 78 E HN -0.019 nan 8.360 nan 0.000 0.435 79 S N 1.855 117.575 115.700 0.032 0.000 2.572 79 S HA 0.463 4.933 4.470 0.001 0.000 0.267 79 S C 1.086 175.699 174.600 0.021 0.000 1.361 79 S CA 1.306 59.524 58.200 0.030 0.000 1.009 79 S CB 0.397 63.609 63.200 0.020 0.000 0.888 79 S HN 1.539 nan 8.310 nan 0.000 0.553 80 G N 2.838 111.650 108.800 0.019 0.000 2.422 80 G HA2 -0.181 3.779 3.960 0.001 0.000 0.290 80 G HA3 -0.181 3.779 3.960 0.001 0.000 0.290 80 G C -0.072 174.836 174.900 0.014 0.000 1.059 80 G CA 0.018 45.127 45.100 0.014 0.000 1.242 80 G HN 0.684 nan 8.290 nan 0.000 0.520 81 R N 1.066 121.574 120.500 0.014 0.000 2.795 81 R HA 0.184 4.524 4.340 0.001 0.000 0.320 81 R C 1.550 177.858 176.300 0.013 0.000 1.223 81 R CA -0.766 55.341 56.100 0.012 0.000 1.305 81 R CB 0.139 30.445 30.300 0.011 0.000 1.318 81 R HN 0.420 nan 8.270 nan 0.000 0.636 82 M N 0.875 120.484 119.600 0.015 0.000 2.700 82 M HA -0.087 4.393 4.480 0.001 0.000 0.249 82 M C 1.023 177.336 176.300 0.022 0.000 1.082 82 M CA 1.163 56.474 55.300 0.019 0.000 1.077 82 M CB -0.535 32.076 32.600 0.018 0.000 1.477 82 M HN 0.224 nan 8.290 nan 0.000 0.529 83 D N 0.487 120.898 120.400 0.019 0.000 2.224 83 D HA -0.123 4.518 4.640 0.001 0.000 0.205 83 D C 1.902 178.217 176.300 0.026 0.000 0.965 83 D CA 0.901 54.913 54.000 0.019 0.000 0.852 83 D CB -0.596 40.212 40.800 0.014 0.000 0.947 83 D HN 0.364 nan 8.370 nan 0.000 0.494 84 L N 0.269 121.509 121.223 0.028 0.000 2.249 84 L HA 0.002 4.342 4.340 0.001 0.000 0.207 84 L C 2.605 179.512 176.870 0.062 0.000 1.090 84 L CA 0.209 55.072 54.840 0.038 0.000 0.802 84 L CB -0.075 41.999 42.059 0.025 0.000 0.947 84 L HN -0.105 nan 8.230 nan 0.000 0.453 85 V N -0.134 119.811 119.914 0.050 0.000 2.490 85 V HA -0.221 3.899 4.120 0.001 0.000 0.250 85 V C 2.486 178.652 176.094 0.119 0.000 1.061 85 V CA 1.494 63.838 62.300 0.074 0.000 1.064 85 V CB -0.503 31.344 31.823 0.040 0.000 0.670 85 V HN 0.432 nan 8.190 nan 0.000 0.461 86 E N 0.274 120.517 120.200 0.072 0.000 2.017 86 E HA -0.190 4.160 4.350 0.001 0.000 0.193 86 E C 2.298 178.926 176.600 0.046 0.000 0.997 86 E CA 1.000 57.430 56.400 0.051 0.000 0.804 86 E CB -0.354 29.362 29.700 0.026 0.000 0.757 86 E HN 0.463 nan 8.360 nan 0.000 0.448 87 K N 0.759 121.188 120.400 0.048 0.000 2.089 87 K HA -0.217 4.103 4.320 0.001 0.000 0.210 87 K C 2.130 178.755 176.600 0.041 0.000 1.048 87 K CA 1.351 57.658 56.287 0.034 0.000 0.926 87 K CB -1.057 31.469 32.500 0.044 0.000 0.714 87 K HN 0.296 nan 8.250 nan 0.000 0.448 88 Y N 1.113 121.395 120.300 -0.029 0.000 2.109 88 Y HA -0.133 4.418 4.550 0.000 0.000 0.285 88 Y C 2.289 178.154 175.900 -0.057 0.000 1.131 88 Y CA 1.396 59.474 58.100 -0.035 0.000 1.121 88 Y CB -0.581 37.870 38.460 -0.015 0.000 0.987 88 Y HN -0.064 nan 8.280 nan 0.000 0.495 89 L N -0.084 121.142 121.223 0.005 0.000 2.187 89 L HA -0.259 4.082 4.340 0.001 0.000 0.213 89 L C 2.085 178.841 176.870 -0.190 0.000 1.100 89 L CA 0.722 55.497 54.840 -0.108 0.000 0.765 89 L CB -0.380 41.717 42.059 0.064 0.000 0.904 89 L HN 0.404 nan 8.230 nan 0.000 0.437 90 I N -1.002 119.477 120.570 -0.151 0.000 2.277 90 I HA -0.222 3.949 4.170 0.001 0.000 0.243 90 I C 2.546 178.509 176.117 -0.255 0.000 1.094 90 I CA 1.084 62.291 61.300 -0.155 0.000 1.393 90 I CB -1.272 36.672 38.000 -0.093 0.000 1.078 90 I HN 0.304 nan 8.210 nan 0.000 0.417 91 R N 1.443 121.767 120.500 -0.294 0.000 2.112 91 R HA -0.266 4.075 4.340 0.001 0.000 0.242 91 R C 2.563 178.429 176.300 -0.724 0.000 1.137 91 R CA 2.467 58.321 56.100 -0.410 0.000 0.944 91 R CB -0.322 29.779 30.300 -0.332 0.000 0.857 91 R HN 0.335 nan 8.270 nan 0.000 0.435 92 R N 0.461 120.534 120.500 -0.711 0.000 2.097 92 R HA -0.236 4.104 4.340 0.001 0.000 0.236 92 R C 2.267 178.286 176.300 -0.468 0.000 1.135 92 R CA 2.276 57.962 56.100 -0.689 0.000 0.934 92 R CB -0.639 29.357 30.300 -0.507 0.000 0.846 92 R HN 0.405 nan 8.270 nan 0.000 0.431 93 Q N 0.066 119.690 119.800 -0.292 0.000 2.291 93 Q HA -0.153 4.187 4.340 0.001 0.000 0.206 93 Q C 1.130 177.049 176.000 -0.135 0.000 0.976 93 Q CA 1.703 57.415 55.803 -0.151 0.000 0.875 93 Q CB 0.002 28.676 28.738 -0.106 0.000 0.927 93 Q HN 0.444 nan 8.270 nan 0.000 0.450 94 N N -0.511 118.053 118.700 -0.227 0.000 2.364 94 N HA -0.142 4.598 4.740 0.001 0.000 0.183 94 N C 0.821 176.321 175.510 -0.016 0.000 1.022 94 N CA 0.827 53.792 53.050 -0.143 0.000 0.883 94 N CB -0.216 38.160 38.487 -0.184 0.000 0.965 94 N HN 0.343 nan 8.380 nan 0.000 0.438 95 Y N 1.342 121.614 120.300 -0.047 0.000 2.333 95 Y HA -0.060 4.490 4.550 0.001 0.000 0.290 95 Y C 2.010 177.893 175.900 -0.027 0.000 1.144 95 Y CA 0.409 58.486 58.100 -0.038 0.000 1.228 95 Y CB -0.503 37.930 38.460 -0.046 0.000 0.985 95 Y HN 0.239 nan 8.280 nan 0.000 0.542 96 E N -0.322 119.954 120.200 0.126 0.000 2.077 96 E HA -0.176 4.175 4.350 0.001 0.000 0.193 96 E C 2.172 178.802 176.600 0.049 0.000 0.989 96 E CA 1.674 58.114 56.400 0.067 0.000 0.800 96 E CB -0.195 29.527 29.700 0.037 0.000 0.746 96 E HN 0.455 nan 8.360 nan 0.000 0.452 97 S N 0.545 116.272 115.700 0.046 0.000 2.507 97 S HA -0.037 4.434 4.470 0.001 0.000 0.235 97 S C 1.755 176.376 174.600 0.036 0.000 0.988 97 S CA 0.548 58.767 58.200 0.032 0.000 0.944 97 S CB -0.142 63.071 63.200 0.022 0.000 0.762 97 S HN 0.184 nan 8.310 nan 0.000 0.526 98 L N 1.658 122.914 121.223 0.054 0.000 2.529 98 L HA 0.170 4.511 4.340 0.001 0.000 0.223 98 L C 1.739 178.618 176.870 0.016 0.000 1.113 98 L CA 0.266 55.132 54.840 0.042 0.000 0.861 98 L CB -0.666 41.434 42.059 0.069 0.000 1.012 98 L HN 0.439 nan 8.230 nan 0.000 0.461 99 S N -0.296 115.412 115.700 0.013 0.000 2.337 99 S HA 0.286 4.756 4.470 0.001 0.000 0.258 99 S C 0.349 174.950 174.600 0.002 0.000 1.178 99 S CA -0.548 57.652 58.200 0.000 0.000 1.023 99 S CB 0.432 63.631 63.200 -0.002 0.000 1.136 99 S HN -0.056 nan 8.310 nan 0.000 0.458 100 K N 2.105 122.505 120.400 -0.000 0.000 2.356 100 K HA 0.764 5.084 4.320 0.001 0.000 0.243 100 K C 0.354 176.955 176.600 0.002 0.000 1.072 100 K CA -0.038 56.249 56.287 0.001 0.000 1.014 100 K CB -0.235 32.264 32.500 -0.002 0.000 1.523 100 K HN 0.823 nan 8.250 nan 0.000 0.455 101 R N 0.000 120.503 120.500 0.004 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535