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 3mr8_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 0.000 177.288 177.300 -0.020 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 K N 0.926 121.310 120.400 -0.027 0.000 2.405 3 K HA 0.130 4.450 4.320 0.000 0.000 0.276 3 K C 0.469 177.061 176.600 -0.014 0.000 1.099 3 K CA -0.077 56.188 56.287 -0.037 0.000 1.120 3 K CB 0.181 32.653 32.500 -0.046 0.000 0.877 3 K HN 0.242 nan 8.250 nan 0.000 0.472 4 K N 2.203 122.602 120.400 -0.002 0.000 2.518 4 K HA 0.009 4.329 4.320 0.000 0.000 0.276 4 K C -0.801 175.826 176.600 0.043 0.000 0.974 4 K CA 0.157 56.460 56.287 0.027 0.000 0.986 4 K CB 0.620 33.154 32.500 0.056 0.000 0.901 4 K HN 0.291 nan 8.250 nan 0.000 0.497 5 V N 5.706 125.630 119.914 0.018 0.000 2.638 5 V HA 0.444 4.564 4.120 0.000 0.000 0.306 5 V C -0.774 175.302 176.094 -0.030 0.000 1.052 5 V CA -0.877 61.425 62.300 0.004 0.000 0.885 5 V CB 1.464 33.286 31.823 -0.001 0.000 0.999 5 V HN 0.608 nan 8.190 nan 0.000 0.424 6 L N 3.786 124.969 121.223 -0.067 0.000 2.381 6 L HA 0.574 4.914 4.340 0.000 0.000 0.274 6 L C 0.270 177.090 176.870 -0.082 0.000 0.988 6 L CA -0.612 54.167 54.840 -0.101 0.000 0.824 6 L CB 2.361 44.287 42.059 -0.220 0.000 1.263 6 L HN 0.758 nan 8.230 nan 0.000 0.410 7 T N -0.454 114.070 114.554 -0.049 0.000 2.761 7 T HA 0.657 5.007 4.350 0.000 0.000 0.296 7 T C 0.246 174.923 174.700 -0.039 0.000 0.934 7 T CA -0.444 61.634 62.100 -0.037 0.000 1.091 7 T CB 1.173 70.032 68.868 -0.015 0.000 0.896 7 T HN 0.814 nan 8.240 nan 0.000 0.515 8 G N 1.687 110.459 108.800 -0.047 0.000 2.720 8 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 8 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 8 G C -0.695 174.180 174.900 -0.042 0.000 1.437 8 G CA -0.569 44.506 45.100 -0.042 0.000 0.886 8 G HN 1.269 nan 8.290 nan 0.000 0.509 9 V N -0.268 119.625 119.914 -0.035 0.000 2.539 9 V HA 0.774 4.894 4.120 0.000 0.000 0.292 9 V C 0.578 176.636 176.094 -0.059 0.000 1.045 9 V CA -0.874 61.405 62.300 -0.036 0.000 0.945 9 V CB 1.191 32.999 31.823 -0.026 0.000 0.993 9 V HN 0.649 nan 8.190 nan 0.000 0.464 10 V N 3.763 123.648 119.914 -0.048 0.000 3.096 10 V HA 0.243 4.363 4.120 0.000 0.000 0.306 10 V C 0.989 177.023 176.094 -0.100 0.000 1.088 10 V CA 0.816 63.080 62.300 -0.061 0.000 1.129 10 V CB 1.324 33.136 31.823 -0.018 0.000 1.014 10 V HN 0.964 nan 8.190 nan 0.000 0.486 11 V N 1.759 121.588 119.914 -0.143 0.000 3.777 11 V HA 0.339 4.459 4.120 0.000 0.000 0.285 11 V C 0.077 176.059 176.094 -0.186 0.000 1.668 11 V CA 0.838 62.998 62.300 -0.233 0.000 1.178 11 V CB 0.888 32.407 31.823 -0.507 0.000 0.962 11 V HN 0.921 nan 8.190 nan 0.000 0.411 12 S N 1.423 117.059 115.700 -0.106 0.000 2.357 12 S HA 0.253 4.723 4.470 0.000 0.000 0.209 12 S C -0.155 174.432 174.600 -0.021 0.000 0.981 12 S CA 0.120 58.288 58.200 -0.053 0.000 1.106 12 S CB 0.767 63.938 63.200 -0.049 0.000 1.266 12 S HN 0.587 nan 8.310 nan 0.000 0.410 13 D N 2.692 123.087 120.400 -0.007 0.000 2.358 13 D HA 0.119 4.759 4.640 0.000 0.000 0.224 13 D C 0.622 176.928 176.300 0.010 0.000 1.123 13 D CA -0.328 53.675 54.000 0.006 0.000 0.833 13 D CB 0.214 41.021 40.800 0.012 0.000 0.946 13 D HN 0.339 nan 8.370 nan 0.000 0.505 14 K N -0.120 120.286 120.400 0.010 0.000 2.525 14 K HA 0.187 4.507 4.320 0.000 0.000 0.192 14 K C 0.726 177.336 176.600 0.017 0.000 1.029 14 K CA 0.320 56.616 56.287 0.015 0.000 1.029 14 K CB 0.016 32.528 32.500 0.019 0.000 0.814 14 K HN 0.266 nan 8.250 nan 0.000 0.503 15 M N 0.463 120.073 119.600 0.017 0.000 2.598 15 M HA 0.221 4.701 4.480 0.000 0.000 0.317 15 M C -0.490 175.820 176.300 0.017 0.000 1.201 15 M CA -0.695 54.617 55.300 0.020 0.000 0.971 15 M CB 1.853 34.468 32.600 0.026 0.000 1.657 15 M HN -0.059 nan 8.290 nan 0.000 0.470 16 Q N 1.543 121.355 119.800 0.021 0.000 2.295 16 Q HA 0.199 4.539 4.340 0.000 0.000 0.259 16 Q C -0.579 175.430 176.000 0.015 0.000 0.976 16 Q CA -0.136 55.678 55.803 0.017 0.000 0.923 16 Q CB 0.441 29.193 28.738 0.023 0.000 1.185 16 Q HN 0.487 nan 8.270 nan 0.000 0.410 17 K N 0.404 120.797 120.400 -0.012 0.000 3.069 17 K HA -0.188 4.133 4.320 0.000 0.000 0.267 17 K C -0.773 175.783 176.600 -0.074 0.000 1.082 17 K CA 0.806 57.052 56.287 -0.068 0.000 0.782 17 K CB -1.782 30.692 32.500 -0.044 0.000 1.230 17 K HN 0.695 nan 8.250 nan 0.000 0.488 18 T N -0.720 113.823 114.554 -0.019 0.000 2.885 18 T HA 0.577 4.927 4.350 0.000 0.000 0.322 18 T C -0.898 173.809 174.700 0.013 0.000 1.387 18 T CA -0.465 61.643 62.100 0.013 0.000 1.041 18 T CB 2.639 71.539 68.868 0.053 0.000 1.287 18 T HN 0.275 nan 8.240 nan 0.000 0.491 19 V N -1.134 118.789 119.914 0.015 0.000 2.817 19 V HA 0.729 4.849 4.120 0.000 0.000 0.303 19 V C -0.340 175.751 176.094 -0.005 0.000 1.151 19 V CA -0.883 61.419 62.300 0.003 0.000 0.929 19 V CB 1.477 33.300 31.823 0.001 0.000 1.030 19 V HN 0.872 nan 8.190 nan 0.000 0.427 20 T N 3.651 118.192 114.554 -0.020 0.000 2.907 20 T HA 0.620 4.970 4.350 0.000 0.000 0.298 20 T C -0.164 174.498 174.700 -0.064 0.000 1.017 20 T CA -0.169 61.909 62.100 -0.037 0.000 1.118 20 T CB 1.342 70.174 68.868 -0.060 0.000 0.948 20 T HN 0.851 nan 8.240 nan 0.000 0.531 21 V N 4.284 124.169 119.914 -0.048 0.000 2.525 21 V HA 0.363 4.483 4.120 0.000 0.000 0.299 21 V C -0.546 175.530 176.094 -0.029 0.000 1.034 21 V CA -0.973 61.294 62.300 -0.056 0.000 0.863 21 V CB 1.682 33.469 31.823 -0.060 0.000 0.999 21 V HN 0.662 nan 8.190 nan 0.000 0.423 22 L N 7.406 128.589 121.223 -0.067 0.000 2.305 22 L HA 0.766 5.106 4.340 0.000 0.000 0.281 22 L C -0.205 176.673 176.870 0.013 0.000 1.085 22 L CA 0.110 54.934 54.840 -0.027 0.000 0.813 22 L CB 1.549 43.570 42.059 -0.064 0.000 1.157 22 L HN 0.600 nan 8.230 nan 0.000 0.436 23 V N 1.758 121.708 119.914 0.060 0.000 2.577 23 V HA 0.636 4.756 4.120 0.000 0.000 0.303 23 V C -0.511 175.626 176.094 0.071 0.000 1.042 23 V CA -0.727 61.605 62.300 0.054 0.000 0.872 23 V CB 1.474 33.326 31.823 0.049 0.000 0.998 23 V HN 0.818 nan 8.190 nan 0.000 0.423 24 E N 4.274 124.507 120.200 0.055 0.000 2.175 24 E HA 0.639 4.989 4.350 0.000 0.000 0.278 24 E C -0.489 176.154 176.600 0.072 0.000 0.969 24 E CA -0.736 55.703 56.400 0.065 0.000 0.796 24 E CB 1.980 31.711 29.700 0.052 0.000 1.104 24 E HN 0.890 nan 8.360 nan 0.000 0.395 25 R N 1.551 122.112 120.500 0.102 0.000 2.740 25 R HA 0.406 4.746 4.340 0.000 0.000 0.282 25 R C -0.856 175.542 176.300 0.165 0.000 0.969 25 R CA -0.954 55.224 56.100 0.131 0.000 0.918 25 R CB 1.364 31.756 30.300 0.153 0.000 1.175 25 R HN 0.429 nan 8.270 nan 0.000 0.464 26 Q N 2.063 121.964 119.800 0.169 0.000 2.394 26 Q HA 0.680 5.020 4.340 0.000 0.000 0.273 26 Q C -1.202 174.940 176.000 0.237 0.000 1.089 26 Q CA -1.063 54.808 55.803 0.113 0.000 0.812 26 Q CB 2.431 31.192 28.738 0.038 0.000 1.353 26 Q HN 0.708 nan 8.270 nan 0.000 0.438 27 F N -2.949 117.019 119.950 0.030 0.000 2.744 27 F HA 0.636 5.163 4.527 0.000 0.000 0.311 27 F C -3.202 172.622 175.800 0.040 0.000 1.144 27 F CA -2.611 55.405 58.000 0.026 0.000 0.938 27 F CB 0.486 39.494 39.000 0.013 0.000 1.292 27 F HN 0.291 nan 8.300 nan 0.000 0.444 28 P HA 0.056 nan 4.420 nan 0.000 0.268 28 P C -0.580 176.823 177.300 0.173 0.000 1.204 28 P CA 0.275 63.450 63.100 0.125 0.000 0.768 28 P CB 0.264 32.048 31.700 0.140 0.000 0.842 29 H N 6.086 125.170 119.070 0.024 0.000 2.928 29 H HA 0.016 4.572 4.556 0.000 0.000 0.338 29 H C -1.225 174.157 175.328 0.090 0.000 1.047 29 H CA -1.129 54.955 56.048 0.060 0.000 1.435 29 H CB 0.662 30.465 29.762 0.070 0.000 1.428 29 H HN 0.298 nan 8.280 nan 0.000 0.590 30 P HA -0.098 nan 4.420 nan 0.000 0.242 30 P C 0.661 177.976 177.300 0.025 0.000 1.198 30 P CA 0.614 63.691 63.100 -0.039 0.000 0.756 30 P CB 0.306 31.933 31.700 -0.122 0.000 0.911 31 L N -2.656 118.692 121.223 0.208 0.000 2.230 31 L HA 0.245 4.585 4.340 0.000 0.000 0.164 31 L C 1.513 178.288 176.870 -0.159 0.000 1.237 31 L CA 0.628 55.425 54.840 -0.072 0.000 1.030 31 L CB -0.769 41.073 42.059 -0.363 0.000 2.103 31 L HN -0.333 nan 8.230 nan 0.000 0.490 32 Y N 1.052 121.418 120.300 0.109 0.000 2.490 32 Y HA 0.427 4.977 4.550 0.000 0.000 0.281 32 Y C 1.859 177.769 175.900 0.015 0.000 1.174 32 Y CA 0.507 58.571 58.100 -0.060 0.000 1.295 32 Y CB -0.080 38.217 38.460 -0.272 0.000 1.062 32 Y HN 0.431 nan 8.280 nan 0.000 0.522 33 G N 0.914 109.837 108.800 0.205 0.000 2.238 33 G HA2 -0.416 3.544 3.960 0.000 0.000 0.270 33 G HA3 -0.416 3.544 3.960 0.000 0.000 0.270 33 G C 0.581 175.554 174.900 0.121 0.000 0.977 33 G CA 0.675 45.865 45.100 0.150 0.000 0.639 33 G HN 0.429 nan 8.290 nan 0.000 0.544 34 K N 0.377 120.851 120.400 0.122 0.000 2.380 34 K HA 0.356 4.676 4.320 0.000 0.000 0.267 34 K C 0.649 177.263 176.600 0.022 0.000 0.990 34 K CA -0.206 56.114 56.287 0.055 0.000 0.946 34 K CB 0.445 32.958 32.500 0.022 0.000 0.937 34 K HN 0.066 nan 8.250 nan 0.000 0.491 35 V N 6.872 126.780 119.914 -0.011 0.000 2.326 35 V HA 0.092 4.212 4.120 0.000 0.000 0.249 35 V C 0.528 176.563 176.094 -0.098 0.000 1.114 35 V CA -0.271 61.999 62.300 -0.050 0.000 1.028 35 V CB -1.203 30.608 31.823 -0.020 0.000 1.170 35 V HN 0.559 nan 8.190 nan 0.000 0.494 36 I N 1.285 121.732 120.570 -0.206 0.000 2.713 36 I HA 0.598 4.768 4.170 0.000 0.000 0.300 36 I C -0.030 175.946 176.117 -0.235 0.000 1.009 36 I CA -0.616 60.552 61.300 -0.220 0.000 1.305 36 I CB 1.033 38.869 38.000 -0.273 0.000 1.430 36 I HN 0.439 nan 8.210 nan 0.000 0.546 37 K N 3.775 124.100 120.400 -0.125 0.000 2.604 37 K HA 0.526 4.846 4.320 0.000 0.000 0.247 37 K C -1.032 175.565 176.600 -0.006 0.000 0.956 37 K CA -0.628 55.627 56.287 -0.054 0.000 0.896 37 K CB 1.307 33.797 32.500 -0.017 0.000 1.131 37 K HN 0.704 nan 8.250 nan 0.000 0.440 38 R N 0.533 121.057 120.500 0.041 0.000 3.055 38 R HA 0.583 4.923 4.340 0.000 0.000 0.231 38 R C -0.757 175.603 176.300 0.100 0.000 1.443 38 R CA -0.427 55.722 56.100 0.081 0.000 1.063 38 R CB 1.700 32.072 30.300 0.120 0.000 1.514 38 R HN 0.840 nan 8.270 nan 0.000 0.510 39 S N -1.490 114.267 115.700 0.096 0.000 2.694 39 S HA 0.624 5.094 4.470 0.000 0.000 0.273 39 S C -1.578 173.057 174.600 0.059 0.000 1.180 39 S CA -0.972 57.281 58.200 0.089 0.000 0.864 39 S CB 1.774 65.024 63.200 0.084 0.000 1.198 39 S HN 0.472 nan 8.310 nan 0.000 0.499 40 K N -0.232 120.189 120.400 0.034 0.000 2.625 40 K HA 0.392 4.712 4.320 0.000 0.000 0.284 40 K C -2.082 174.432 176.600 -0.143 0.000 0.984 40 K CA -0.661 55.574 56.287 -0.087 0.000 0.865 40 K CB 1.824 34.202 32.500 -0.204 0.000 1.468 40 K HN 0.732 nan 8.250 nan 0.000 0.407 41 K N 2.020 122.273 120.400 -0.245 0.000 2.182 41 K HA 0.386 4.706 4.320 0.000 0.000 0.262 41 K C -1.301 175.050 176.600 -0.414 0.000 0.957 41 K CA -0.637 55.530 56.287 -0.200 0.000 0.842 41 K CB 1.117 33.567 32.500 -0.083 0.000 1.099 41 K HN 0.333 nan 8.250 nan 0.000 0.438 42 Y N 1.113 121.337 120.300 -0.126 0.000 2.524 42 Y HA 0.375 4.925 4.550 0.000 0.000 0.344 42 Y C -0.546 175.300 175.900 -0.090 0.000 1.012 42 Y CA -1.231 56.776 58.100 -0.155 0.000 1.068 42 Y CB 1.241 39.465 38.460 -0.394 0.000 1.249 42 Y HN 0.244 nan 8.280 nan 0.000 0.468 43 L N 2.559 123.866 121.223 0.140 0.000 2.282 43 L HA 0.731 5.071 4.340 0.000 0.000 0.288 43 L C -0.046 176.918 176.870 0.156 0.000 1.033 43 L CA -0.393 54.515 54.840 0.112 0.000 0.807 43 L CB 1.030 43.150 42.059 0.101 0.000 1.209 43 L HN 0.753 nan 8.230 nan 0.000 0.423 44 A N 1.996 124.878 122.820 0.104 0.000 2.340 44 A HA 0.561 4.882 4.320 0.000 0.000 0.331 44 A C -0.991 176.667 177.584 0.123 0.000 1.140 44 A CA -0.550 51.559 52.037 0.119 0.000 0.801 44 A CB 0.436 19.452 19.000 0.026 0.000 1.234 44 A HN 0.748 nan 8.150 nan 0.000 0.469 45 H N 0.797 119.899 119.070 0.054 0.000 2.742 45 H HA 0.462 5.018 4.556 0.000 0.000 0.302 45 H C -1.211 174.141 175.328 0.039 0.000 1.069 45 H CA 0.386 56.460 56.048 0.043 0.000 1.446 45 H CB 0.825 30.611 29.762 0.040 0.000 1.462 45 H HN 0.510 nan 8.280 nan 0.000 0.499 46 D N 6.929 127.094 120.400 -0.392 0.000 2.468 46 D HA 0.168 4.808 4.640 0.000 0.000 0.272 46 D C -2.059 174.067 176.300 -0.290 0.000 1.221 46 D CA -2.068 51.802 54.000 -0.215 0.000 0.860 46 D CB 1.088 41.886 40.800 -0.003 0.000 1.190 46 D HN 0.388 nan 8.370 nan 0.000 0.509 47 P HA -0.091 nan 4.420 nan 0.000 0.225 47 P C 0.593 177.851 177.300 -0.071 0.000 1.148 47 P CA 0.879 63.846 63.100 -0.221 0.000 0.779 47 P CB 0.563 32.221 31.700 -0.070 0.000 0.780 48 E N -0.168 120.009 120.200 -0.039 0.000 2.340 48 E HA -0.013 4.337 4.350 0.000 0.000 0.194 48 E C 0.378 176.966 176.600 -0.021 0.000 0.996 48 E CA -0.083 56.306 56.400 -0.018 0.000 0.869 48 E CB -0.178 29.516 29.700 -0.010 0.000 0.835 48 E HN 0.206 nan 8.360 nan 0.000 0.493 49 E N -0.042 120.157 120.200 -0.001 0.000 3.170 49 E HA -0.303 4.047 4.350 0.000 0.000 0.284 49 E C 1.022 177.617 176.600 -0.010 0.000 0.967 49 E CA 0.978 57.384 56.400 0.010 0.000 0.919 49 E CB -1.132 28.564 29.700 -0.007 0.000 1.469 49 E HN 0.392 nan 8.360 nan 0.000 0.444 50 K N -0.231 120.128 120.400 -0.068 0.000 2.288 50 K HA -0.111 4.209 4.320 0.000 0.000 0.201 50 K C 0.355 176.791 176.600 -0.273 0.000 1.048 50 K CA 1.091 57.249 56.287 -0.215 0.000 0.956 50 K CB -0.099 32.188 32.500 -0.355 0.000 0.746 50 K HN 0.169 nan 8.250 nan 0.000 0.461 51 Y N 4.181 124.466 120.300 -0.024 0.000 2.600 51 Y HA 0.091 4.641 4.550 0.000 0.000 0.351 51 Y C 0.670 176.556 175.900 -0.022 0.000 1.042 51 Y CA -0.987 57.100 58.100 -0.021 0.000 1.333 51 Y CB 0.382 38.829 38.460 -0.021 0.000 1.172 51 Y HN 0.039 nan 8.280 nan 0.000 0.517 52 K N 1.887 122.329 120.400 0.070 0.000 2.386 52 K HA 0.244 4.564 4.320 0.000 0.000 0.249 52 K C -0.262 176.364 176.600 0.043 0.000 1.055 52 K CA -0.763 55.548 56.287 0.040 0.000 0.930 52 K CB 0.535 33.041 32.500 0.010 0.000 1.230 52 K HN 0.492 nan 8.250 nan 0.000 0.507 53 L N 0.145 121.380 121.223 0.020 0.000 2.461 53 L HA 0.199 4.539 4.340 0.000 0.000 0.272 53 L C 1.235 178.111 176.870 0.009 0.000 1.197 53 L CA 2.206 57.051 54.840 0.008 0.000 0.836 53 L CB -0.057 42.003 42.059 0.002 0.000 1.105 53 L HN 1.022 nan 8.230 nan 0.000 0.477 54 G N 2.350 111.148 108.800 -0.003 0.000 2.284 54 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 54 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 54 G C 0.180 175.086 174.900 0.011 0.000 0.997 54 G CA 0.352 45.451 45.100 -0.001 0.000 0.621 54 G HN 0.714 nan 8.290 nan 0.000 0.534 55 D N 0.982 121.399 120.400 0.029 0.000 2.434 55 D HA 0.396 5.036 4.640 0.000 0.000 0.252 55 D C 0.795 177.120 176.300 0.041 0.000 1.185 55 D CA 0.040 54.071 54.000 0.052 0.000 0.886 55 D CB 1.322 42.185 40.800 0.105 0.000 1.148 55 D HN 0.248 nan 8.370 nan 0.000 0.483 56 V N 3.811 123.744 119.914 0.032 0.000 2.479 56 V HA 0.269 4.389 4.120 0.000 0.000 0.281 56 V C 0.654 176.763 176.094 0.024 0.000 1.031 56 V CA -0.157 62.153 62.300 0.017 0.000 1.038 56 V CB 0.479 32.311 31.823 0.014 0.000 0.981 56 V HN 0.406 nan 8.190 nan 0.000 0.478 57 V N 2.055 121.962 119.914 -0.011 0.000 3.159 57 V HA 0.711 4.831 4.120 0.000 0.000 0.308 57 V C -0.694 175.357 176.094 -0.071 0.000 1.190 57 V CA -1.042 61.235 62.300 -0.038 0.000 1.037 57 V CB 2.280 34.026 31.823 -0.129 0.000 1.060 57 V HN 0.740 nan 8.190 nan 0.000 0.437 58 E N 1.139 121.294 120.200 -0.076 0.000 2.242 58 E HA 0.748 5.098 4.350 0.000 0.000 0.275 58 E C -1.401 175.141 176.600 -0.098 0.000 1.002 58 E CA -0.621 55.737 56.400 -0.071 0.000 0.841 58 E CB 2.157 31.837 29.700 -0.034 0.000 1.109 58 E HN 0.607 nan 8.360 nan 0.000 0.394 59 I N 1.588 122.111 120.570 -0.079 0.000 3.042 59 I HA 0.498 4.668 4.170 0.000 0.000 0.310 59 I C -0.719 175.428 176.117 0.049 0.000 1.117 59 I CA -0.712 60.562 61.300 -0.044 0.000 1.003 59 I CB 1.877 39.804 38.000 -0.122 0.000 1.228 59 I HN 0.458 nan 8.210 nan 0.000 0.443 60 I N 1.745 122.417 120.570 0.170 0.000 2.722 60 I HA 0.338 4.508 4.170 0.000 0.000 0.295 60 I C -0.484 175.689 176.117 0.093 0.000 1.161 60 I CA -0.564 60.820 61.300 0.140 0.000 1.032 60 I CB 1.866 39.885 38.000 0.032 0.000 1.244 60 I HN 0.737 nan 8.210 nan 0.000 0.421 61 E N 5.381 125.523 120.200 -0.097 0.000 2.415 61 E HA 0.201 4.551 4.350 0.000 0.000 0.260 61 E C -1.223 175.131 176.600 -0.410 0.000 1.016 61 E CA 0.357 56.395 56.400 -0.604 0.000 0.924 61 E CB 0.604 30.114 29.700 -0.317 0.000 0.961 61 E HN 0.613 nan 8.360 nan 0.000 0.459 62 S N 3.558 118.956 115.700 -0.502 0.000 2.720 62 S HA 0.352 4.822 4.470 0.000 0.000 0.287 62 S C -0.713 173.752 174.600 -0.224 0.000 1.168 62 S CA -0.944 57.101 58.200 -0.258 0.000 0.832 62 S CB 1.265 64.370 63.200 -0.158 0.000 1.166 62 S HN 0.639 nan 8.310 nan 0.000 0.493 63 R N 1.406 121.820 120.500 -0.144 0.000 2.638 63 R HA 0.048 4.388 4.340 0.000 0.000 0.268 63 R C -2.614 173.617 176.300 -0.115 0.000 1.006 63 R CA -0.687 55.343 56.100 -0.116 0.000 1.088 63 R CB -0.308 29.937 30.300 -0.093 0.000 0.950 63 R HN 0.202 nan 8.270 nan 0.000 0.419 64 P HA -0.067 nan 4.420 nan 0.000 0.261 64 P C 0.272 177.535 177.300 -0.062 0.000 1.203 64 P CA 0.111 63.173 63.100 -0.064 0.000 0.767 64 P CB 0.327 32.000 31.700 -0.045 0.000 0.785 65 I N 1.122 121.662 120.570 -0.050 0.000 2.429 65 I HA -0.002 4.168 4.170 0.000 0.000 0.247 65 I C 1.338 177.440 176.117 -0.024 0.000 1.099 65 I CA 1.318 62.577 61.300 -0.069 0.000 1.422 65 I CB -1.066 36.896 38.000 -0.063 0.000 1.112 65 I HN 0.358 nan 8.210 nan 0.000 0.430 66 S N -0.488 115.219 115.700 0.012 0.000 2.819 66 S HA 0.341 4.811 4.470 0.000 0.000 0.299 66 S C 0.747 175.365 174.600 0.029 0.000 1.192 66 S CA -0.635 57.579 58.200 0.023 0.000 0.847 66 S CB 2.508 65.733 63.200 0.041 0.000 1.224 66 S HN 0.068 nan 8.310 nan 0.000 0.537 67 K N 0.651 121.069 120.400 0.029 0.000 1.987 67 K HA -0.085 4.235 4.320 0.000 0.000 0.216 67 K C 1.071 177.695 176.600 0.040 0.000 1.051 67 K CA 1.446 57.750 56.287 0.028 0.000 0.942 67 K CB -0.179 32.335 32.500 0.024 0.000 0.722 67 K HN 0.583 nan 8.250 nan 0.000 0.444 68 R N 0.666 121.195 120.500 0.050 0.000 3.301 68 R HA 0.128 4.468 4.340 0.000 0.000 0.286 68 R C -1.407 174.951 176.300 0.096 0.000 1.386 68 R CA -0.188 55.951 56.100 0.064 0.000 1.607 68 R CB 0.155 30.481 30.300 0.044 0.000 1.305 68 R HN 0.050 nan 8.270 nan 0.000 0.637 69 K N 1.986 122.458 120.400 0.120 0.000 2.618 69 K HA 0.155 4.475 4.320 0.000 0.000 0.322 69 K C -1.212 175.480 176.600 0.152 0.000 1.267 69 K CA -0.543 55.842 56.287 0.165 0.000 1.083 69 K CB 0.731 33.307 32.500 0.127 0.000 1.386 69 K HN 0.196 nan 8.250 nan 0.000 0.509 70 R N 2.876 123.514 120.500 0.231 0.000 2.776 70 R HA 0.395 4.735 4.340 0.000 0.000 0.391 70 R C -1.387 174.786 176.300 -0.211 0.000 1.116 70 R CA -0.055 56.053 56.100 0.014 0.000 1.056 70 R CB 0.179 30.439 30.300 -0.067 0.000 1.369 70 R HN 0.309 nan 8.270 nan 0.000 0.590 71 F N -1.166 118.800 119.950 0.025 0.000 2.685 71 F HA 0.601 5.128 4.527 0.000 0.000 0.315 71 F C 0.161 175.973 175.800 0.019 0.000 1.126 71 F CA -0.949 57.049 58.000 -0.003 0.000 0.950 71 F CB 1.830 40.810 39.000 -0.032 0.000 1.360 71 F HN -0.259 nan 8.300 nan 0.000 0.469 72 R N 0.226 120.845 120.500 0.198 0.000 2.774 72 R HA 0.745 5.086 4.340 0.000 0.000 0.272 72 R C -1.675 174.648 176.300 0.038 0.000 1.000 72 R CA -1.182 54.991 56.100 0.123 0.000 0.906 72 R CB 2.284 32.644 30.300 0.099 0.000 1.227 72 R HN 0.319 nan 8.270 nan 0.000 0.468 73 V N 2.158 122.043 119.914 -0.048 0.000 3.003 73 V HA 0.106 4.226 4.120 0.000 0.000 0.305 73 V C 0.724 176.745 176.094 -0.121 0.000 1.078 73 V CA -0.304 61.863 62.300 -0.220 0.000 1.083 73 V CB 1.164 32.650 31.823 -0.562 0.000 1.039 73 V HN 0.615 nan 8.190 nan 0.000 0.481 74 L N 1.852 122.989 121.223 -0.143 0.000 2.614 74 L HA 0.456 4.796 4.340 0.000 0.000 0.185 74 L C 0.533 177.437 176.870 0.056 0.000 1.098 74 L CA 0.973 55.800 54.840 -0.022 0.000 0.852 74 L CB 0.551 42.600 42.059 -0.017 0.000 1.213 74 L HN 1.015 nan 8.230 nan 0.000 0.491 75 R N -0.608 119.923 120.500 0.052 0.000 2.739 75 R HA 0.341 4.681 4.340 0.000 0.000 0.266 75 R C -1.497 174.942 176.300 0.231 0.000 1.044 75 R CA -0.799 55.427 56.100 0.210 0.000 0.885 75 R CB 0.882 31.253 30.300 0.119 0.000 1.260 75 R HN -0.040 nan 8.270 nan 0.000 0.477 76 L N 1.698 123.136 121.223 0.360 0.000 2.464 76 L HA 0.269 4.609 4.340 0.000 0.000 0.264 76 L C -0.048 176.888 176.870 0.110 0.000 1.199 76 L CA 0.395 55.381 54.840 0.243 0.000 0.818 76 L CB 1.604 43.768 42.059 0.174 0.000 1.102 76 L HN 0.698 nan 8.230 nan 0.000 0.473 77 V N 1.105 121.065 119.914 0.076 0.000 3.250 77 V HA 0.287 4.407 4.120 0.000 0.000 0.240 77 V C -0.261 175.854 176.094 0.034 0.000 1.275 77 V CA 0.694 63.020 62.300 0.044 0.000 1.206 77 V CB -0.091 31.750 31.823 0.029 0.000 0.976 77 V HN 0.933 nan 8.190 nan 0.000 0.467 78 E N -1.275 118.946 120.200 0.036 0.000 2.400 78 E HA 0.361 4.711 4.350 0.000 0.000 0.285 78 E C -0.038 176.578 176.600 0.026 0.000 1.005 78 E CA 0.196 56.611 56.400 0.025 0.000 0.816 78 E CB 1.606 31.317 29.700 0.018 0.000 1.220 78 E HN -0.165 nan 8.360 nan 0.000 0.426 79 S N 2.118 117.829 115.700 0.018 0.000 2.315 79 S HA 0.141 4.612 4.470 0.000 0.000 0.211 79 S C 1.147 175.755 174.600 0.013 0.000 1.029 79 S CA 0.869 59.079 58.200 0.016 0.000 0.956 79 S CB -0.684 62.520 63.200 0.006 0.000 0.918 79 S HN 0.691 nan 8.310 nan 0.000 0.470 80 G N 1.838 110.643 108.800 0.009 0.000 2.363 80 G HA2 0.288 4.248 3.960 0.000 0.000 0.285 80 G HA3 0.288 4.248 3.960 0.000 0.000 0.285 80 G C 0.088 174.993 174.900 0.009 0.000 1.084 80 G CA -0.173 44.931 45.100 0.007 0.000 1.216 80 G HN 0.419 nan 8.290 nan 0.000 0.429 81 R N 2.921 123.426 120.500 0.009 0.000 2.481 81 R HA 0.044 4.384 4.340 0.000 0.000 0.396 81 R C 1.035 177.340 176.300 0.009 0.000 0.950 81 R CA -0.503 55.603 56.100 0.009 0.000 1.095 81 R CB 0.076 30.382 30.300 0.009 0.000 1.472 81 R HN 0.487 nan 8.270 nan 0.000 0.628 82 M N 0.794 120.400 119.600 0.009 0.000 2.296 82 M HA -0.098 4.382 4.480 0.000 0.000 0.265 82 M C 1.620 177.929 176.300 0.015 0.000 1.064 82 M CA 1.446 56.753 55.300 0.012 0.000 1.109 82 M CB -0.712 31.894 32.600 0.010 0.000 1.396 82 M HN 0.159 nan 8.290 nan 0.000 0.430 83 D N 0.579 120.987 120.400 0.013 0.000 2.149 83 D HA -0.197 4.443 4.640 0.000 0.000 0.198 83 D C 2.024 178.336 176.300 0.020 0.000 0.990 83 D CA 1.257 55.265 54.000 0.014 0.000 0.839 83 D CB -0.782 40.024 40.800 0.010 0.000 0.948 83 D HN 0.369 nan 8.370 nan 0.000 0.460 84 L N 0.501 121.737 121.223 0.021 0.000 2.109 84 L HA -0.103 4.237 4.340 0.000 0.000 0.207 84 L C 2.892 179.790 176.870 0.046 0.000 1.086 84 L CA 0.497 55.354 54.840 0.029 0.000 0.760 84 L CB -0.352 41.719 42.059 0.020 0.000 0.910 84 L HN -0.067 nan 8.230 nan 0.000 0.437 85 V N -0.214 119.721 119.914 0.035 0.000 2.392 85 V HA -0.240 3.881 4.120 0.000 0.000 0.249 85 V C 2.563 178.714 176.094 0.094 0.000 1.059 85 V CA 1.531 63.861 62.300 0.051 0.000 1.051 85 V CB -0.526 31.311 31.823 0.024 0.000 0.658 85 V HN 0.437 nan 8.190 nan 0.000 0.455 86 E N 0.333 120.568 120.200 0.057 0.000 2.038 86 E HA -0.217 4.133 4.350 0.000 0.000 0.195 86 E C 2.266 178.891 176.600 0.042 0.000 1.000 86 E CA 1.121 57.547 56.400 0.043 0.000 0.803 86 E CB -0.408 29.304 29.700 0.020 0.000 0.750 86 E HN 0.496 nan 8.360 nan 0.000 0.448 87 K N 0.408 120.835 120.400 0.043 0.000 2.127 87 K HA -0.200 4.120 4.320 0.000 0.000 0.208 87 K C 2.153 178.774 176.600 0.034 0.000 1.047 87 K CA 1.151 57.455 56.287 0.027 0.000 0.927 87 K CB -0.691 31.831 32.500 0.036 0.000 0.716 87 K HN 0.315 nan 8.250 nan 0.000 0.450 88 Y N 1.251 121.530 120.300 -0.035 0.000 2.206 88 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 88 Y C 2.106 177.972 175.900 -0.058 0.000 1.123 88 Y CA 1.098 59.175 58.100 -0.038 0.000 1.142 88 Y CB -0.187 38.263 38.460 -0.017 0.000 1.006 88 Y HN -0.124 nan 8.280 nan 0.000 0.518 89 L N -0.216 121.074 121.223 0.111 0.000 2.141 89 L HA -0.221 4.119 4.340 0.000 0.000 0.209 89 L C 2.136 178.939 176.870 -0.112 0.000 1.094 89 L CA 0.590 55.438 54.840 0.013 0.000 0.763 89 L CB -0.510 41.598 42.059 0.081 0.000 0.908 89 L HN 0.318 nan 8.230 nan 0.000 0.437 90 I N -0.176 120.332 120.570 -0.103 0.000 2.252 90 I HA -0.239 3.931 4.170 0.000 0.000 0.245 90 I C 2.641 178.618 176.117 -0.234 0.000 1.102 90 I CA 1.315 62.537 61.300 -0.129 0.000 1.385 90 I CB -1.075 36.874 38.000 -0.085 0.000 1.064 90 I HN 0.299 nan 8.210 nan 0.000 0.414 91 R N 0.557 120.869 120.500 -0.313 0.000 2.120 91 R HA -0.143 4.197 4.340 0.000 0.000 0.234 91 R C 2.421 178.222 176.300 -0.831 0.000 1.123 91 R CA 1.066 56.861 56.100 -0.507 0.000 0.975 91 R CB 0.078 30.105 30.300 -0.455 0.000 0.866 91 R HN 0.211 nan 8.270 nan 0.000 0.446 92 R N 0.378 120.510 120.500 -0.613 0.000 2.075 92 R HA -0.092 4.248 4.340 0.000 0.000 0.232 92 R C 2.168 178.299 176.300 -0.282 0.000 1.126 92 R CA 1.384 57.205 56.100 -0.464 0.000 0.963 92 R CB -0.587 29.546 30.300 -0.278 0.000 0.858 92 R HN 0.456 nan 8.270 nan 0.000 0.435 93 Q N 0.464 120.137 119.800 -0.212 0.000 2.181 93 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 93 Q C 1.530 177.466 176.000 -0.107 0.000 0.980 93 Q CA 1.203 56.937 55.803 -0.116 0.000 0.862 93 Q CB -0.111 28.574 28.738 -0.089 0.000 0.905 93 Q HN 0.302 nan 8.270 nan 0.000 0.429 94 N N -0.201 118.387 118.700 -0.186 0.000 2.331 94 N HA -0.103 4.637 4.740 0.000 0.000 0.180 94 N C 1.279 176.789 175.510 0.000 0.000 1.019 94 N CA 0.980 53.959 53.050 -0.118 0.000 0.881 94 N CB -0.223 38.170 38.487 -0.157 0.000 0.972 94 N HN 0.433 nan 8.380 nan 0.000 0.435 95 Y N 0.998 121.268 120.300 -0.050 0.000 2.274 95 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 95 Y C 2.590 178.471 175.900 -0.032 0.000 1.145 95 Y CA 0.471 58.545 58.100 -0.043 0.000 1.203 95 Y CB 0.088 38.516 38.460 -0.055 0.000 0.984 95 Y HN 0.135 nan 8.280 nan 0.000 0.533 96 Q N 0.942 120.813 119.800 0.119 0.000 2.224 96 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 96 Q C 1.401 177.426 176.000 0.042 0.000 0.970 96 Q CA 1.625 57.465 55.803 0.062 0.000 0.865 96 Q CB -0.113 28.644 28.738 0.032 0.000 0.922 96 Q HN 0.426 nan 8.270 nan 0.000 0.445 97 S N -0.877 114.847 115.700 0.039 0.000 2.552 97 S HA 0.288 4.758 4.470 0.000 0.000 0.246 97 S C 1.172 175.791 174.600 0.031 0.000 1.019 97 S CA -0.440 57.775 58.200 0.024 0.000 1.045 97 S CB 0.125 63.330 63.200 0.009 0.000 0.784 97 S HN 0.333 nan 8.310 nan 0.000 0.453 98 L N 0.413 121.662 121.223 0.044 0.000 2.694 98 L HA 0.219 4.559 4.340 0.000 0.000 0.228 98 L C 1.617 178.498 176.870 0.019 0.000 1.048 98 L CA 0.260 55.122 54.840 0.038 0.000 0.887 98 L CB -0.403 41.693 42.059 0.061 0.000 1.265 98 L HN 0.423 nan 8.230 nan 0.000 0.492 99 S N 0.382 116.092 115.700 0.017 0.000 2.502 99 S HA 0.283 4.753 4.470 0.000 0.000 0.251 99 S C 0.170 174.773 174.600 0.005 0.000 1.254 99 S CA -0.412 57.791 58.200 0.005 0.000 0.989 99 S CB 0.520 63.722 63.200 0.002 0.000 1.015 99 S HN -0.004 nan 8.310 nan 0.000 0.529 100 K N 0.000 120.401 120.400 0.002 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.288 56.287 0.002 0.000 0.838 100 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543