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 3kix_1_q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSK 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 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 1.792 122.184 120.400 -0.013 0.000 2.395 3 K HA 0.135 4.455 4.320 0.001 0.000 0.283 3 K C 0.524 177.129 176.600 0.009 0.000 1.068 3 K CA -0.245 56.031 56.287 -0.019 0.000 1.039 3 K CB 0.558 33.040 32.500 -0.031 0.000 0.924 3 K HN 0.293 nan 8.250 nan 0.000 0.468 4 K N 2.058 122.473 120.400 0.025 0.000 2.559 4 K HA -0.043 4.277 4.320 0.001 0.000 0.279 4 K C -0.765 175.889 176.600 0.091 0.000 0.967 4 K CA 0.282 56.604 56.287 0.058 0.000 1.000 4 K CB 0.511 33.065 32.500 0.090 0.000 0.890 4 K HN 0.285 nan 8.250 nan 0.000 0.501 5 V N 5.667 125.606 119.914 0.042 0.000 2.709 5 V HA 0.499 4.619 4.120 0.001 0.000 0.308 5 V C -0.521 175.539 176.094 -0.056 0.000 1.062 5 V CA -0.882 61.428 62.300 0.017 0.000 0.901 5 V CB 1.410 33.238 31.823 0.008 0.000 1.003 5 V HN 0.666 nan 8.190 nan 0.000 0.425 6 L N 2.882 124.024 121.223 -0.134 0.000 2.327 6 L HA 0.897 5.237 4.340 0.001 0.000 0.258 6 L C -0.391 176.382 176.870 -0.162 0.000 1.024 6 L CA -0.711 54.007 54.840 -0.205 0.000 0.825 6 L CB 2.776 44.570 42.059 -0.442 0.000 1.386 6 L HN 0.734 nan 8.230 nan 0.000 0.417 7 T N -1.542 112.935 114.554 -0.128 0.000 2.965 7 T HA 0.769 5.120 4.350 0.001 0.000 0.306 7 T C -0.307 174.348 174.700 -0.075 0.000 0.991 7 T CA -0.610 61.438 62.100 -0.085 0.000 1.001 7 T CB 1.619 70.460 68.868 -0.045 0.000 0.984 7 T HN 0.894 nan 8.240 nan 0.000 0.446 8 G N 1.148 109.902 108.800 -0.078 0.000 2.866 8 G HA2 0.773 4.734 3.960 0.001 0.000 0.289 8 G HA3 0.773 4.734 3.960 0.001 0.000 0.289 8 G C -0.734 174.140 174.900 -0.044 0.000 1.396 8 G CA -0.492 44.573 45.100 -0.058 0.000 0.848 8 G HN 1.366 nan 8.290 nan 0.000 0.515 9 V N -1.497 118.393 119.914 -0.040 0.000 2.630 9 V HA 0.755 4.875 4.120 0.001 0.000 0.305 9 V C 0.055 176.130 176.094 -0.031 0.000 1.046 9 V CA -0.976 61.310 62.300 -0.023 0.000 0.934 9 V CB 1.436 33.252 31.823 -0.012 0.000 1.003 9 V HN 0.606 nan 8.190 nan 0.000 0.451 10 V N 5.154 125.066 119.914 -0.002 0.000 2.470 10 V HA 0.204 4.325 4.120 0.001 0.000 0.276 10 V C 1.111 177.214 176.094 0.014 0.000 1.040 10 V CA 0.441 62.743 62.300 0.004 0.000 1.008 10 V CB 0.829 32.675 31.823 0.038 0.000 0.990 10 V HN 1.057 nan 8.190 nan 0.000 0.477 11 V N 1.219 121.133 119.914 -0.000 0.000 3.380 11 V HA 0.500 4.621 4.120 0.001 0.000 0.307 11 V C 0.414 176.564 176.094 0.094 0.000 1.434 11 V CA 0.235 62.565 62.300 0.050 0.000 1.075 11 V CB 0.351 32.149 31.823 -0.042 0.000 0.954 11 V HN 0.734 nan 8.190 nan 0.000 0.444 12 S N 1.620 117.356 115.700 0.059 0.000 2.584 12 S HA 0.446 4.916 4.470 0.001 0.000 0.280 12 S C -0.811 173.818 174.600 0.049 0.000 1.162 12 S CA 0.182 58.422 58.200 0.065 0.000 0.951 12 S CB 1.792 65.033 63.200 0.069 0.000 1.108 12 S HN 0.643 nan 8.310 nan 0.000 0.464 13 D N 3.068 123.497 120.400 0.049 0.000 2.527 13 D HA 0.132 4.772 4.640 0.001 0.000 0.224 13 D C 0.376 176.699 176.300 0.039 0.000 1.217 13 D CA -0.321 53.705 54.000 0.044 0.000 0.819 13 D CB 0.061 40.890 40.800 0.047 0.000 1.061 13 D HN 0.534 nan 8.370 nan 0.000 0.515 14 K N 0.316 120.740 120.400 0.041 0.000 2.589 14 K HA 0.173 4.493 4.320 0.001 0.000 0.192 14 K C 0.653 177.274 176.600 0.034 0.000 1.029 14 K CA 0.397 56.706 56.287 0.037 0.000 1.031 14 K CB 0.111 32.635 32.500 0.040 0.000 0.821 14 K HN 0.220 nan 8.250 nan 0.000 0.502 15 M N 0.570 120.190 119.600 0.034 0.000 2.602 15 M HA 0.181 4.662 4.480 0.001 0.000 0.312 15 M C -0.634 175.684 176.300 0.029 0.000 1.181 15 M CA -0.694 54.625 55.300 0.033 0.000 0.910 15 M CB 2.394 35.016 32.600 0.037 0.000 1.723 15 M HN -0.073 nan 8.290 nan 0.000 0.459 16 Q N 1.944 121.762 119.800 0.030 0.000 2.296 16 Q HA 0.162 4.503 4.340 0.001 0.000 0.263 16 Q C -0.324 175.689 176.000 0.023 0.000 1.026 16 Q CA 0.158 55.976 55.803 0.026 0.000 0.912 16 Q CB 0.365 29.121 28.738 0.029 0.000 1.198 16 Q HN 0.553 nan 8.270 nan 0.000 0.407 17 K N -0.423 119.978 120.400 0.001 0.000 3.472 17 K HA -0.182 4.139 4.320 0.001 0.000 0.315 17 K C -0.389 176.173 176.600 -0.064 0.000 1.320 17 K CA 1.151 57.407 56.287 -0.052 0.000 0.962 17 K CB -1.523 30.950 32.500 -0.046 0.000 1.251 17 K HN 0.603 nan 8.250 nan 0.000 0.443 18 T N 0.059 114.612 114.554 -0.002 0.000 2.926 18 T HA 0.708 5.058 4.350 0.001 0.000 0.289 18 T C -0.447 174.259 174.700 0.010 0.000 1.054 18 T CA -0.292 61.819 62.100 0.017 0.000 1.015 18 T CB 2.607 71.508 68.868 0.054 0.000 1.167 18 T HN 0.254 nan 8.240 nan 0.000 0.526 19 V N -1.456 118.463 119.914 0.008 0.000 3.000 19 V HA 0.696 4.816 4.120 0.001 0.000 0.300 19 V C -0.642 175.455 176.094 0.005 0.000 1.251 19 V CA -0.883 61.419 62.300 0.004 0.000 0.972 19 V CB 1.578 33.389 31.823 -0.020 0.000 1.065 19 V HN 0.836 nan 8.190 nan 0.000 0.431 20 T N 3.533 118.091 114.554 0.008 0.000 2.817 20 T HA 0.654 5.004 4.350 0.001 0.000 0.293 20 T C -0.257 174.422 174.700 -0.035 0.000 0.964 20 T CA -0.268 61.828 62.100 -0.006 0.000 1.085 20 T CB 1.343 70.207 68.868 -0.006 0.000 0.921 20 T HN 0.878 nan 8.240 nan 0.000 0.502 21 V N 4.864 124.756 119.914 -0.038 0.000 2.380 21 V HA 0.283 4.403 4.120 0.001 0.000 0.286 21 V C -0.414 175.649 176.094 -0.052 0.000 1.015 21 V CA -0.961 61.306 62.300 -0.054 0.000 0.834 21 V CB 1.403 33.188 31.823 -0.065 0.000 1.009 21 V HN 0.675 nan 8.190 nan 0.000 0.428 22 L N 7.376 128.525 121.223 -0.122 0.000 2.361 22 L HA 0.468 4.808 4.340 0.001 0.000 0.278 22 L C -0.204 176.634 176.870 -0.054 0.000 1.113 22 L CA 0.513 55.269 54.840 -0.140 0.000 0.849 22 L CB 1.139 43.035 42.059 -0.272 0.000 1.155 22 L HN 0.435 nan 8.230 nan 0.000 0.452 23 V N 5.976 125.898 119.914 0.013 0.000 2.325 23 V HA 0.379 4.500 4.120 0.001 0.000 0.280 23 V C 0.304 176.423 176.094 0.042 0.000 1.016 23 V CA -0.809 61.507 62.300 0.026 0.000 0.818 23 V CB 0.837 32.685 31.823 0.042 0.000 1.019 23 V HN 0.765 nan 8.190 nan 0.000 0.434 24 E N 4.094 124.306 120.200 0.019 0.000 2.392 24 E HA 0.632 4.982 4.350 0.001 0.000 0.256 24 E C -0.045 176.585 176.600 0.049 0.000 1.145 24 E CA -0.459 55.961 56.400 0.034 0.000 0.929 24 E CB 1.093 30.805 29.700 0.020 0.000 0.998 24 E HN 0.777 nan 8.360 nan 0.000 0.442 25 R N 0.054 120.598 120.500 0.074 0.000 2.690 25 R HA 0.351 4.691 4.340 0.001 0.000 0.269 25 R C -1.280 175.093 176.300 0.122 0.000 1.037 25 R CA -0.806 55.354 56.100 0.101 0.000 0.877 25 R CB 1.113 31.493 30.300 0.133 0.000 1.255 25 R HN 0.358 nan 8.270 nan 0.000 0.467 26 Q N 1.001 120.879 119.800 0.130 0.000 2.496 26 Q HA 0.772 5.112 4.340 0.001 0.000 0.286 26 Q C -1.223 174.913 176.000 0.226 0.000 1.103 26 Q CA -1.094 54.754 55.803 0.076 0.000 0.813 26 Q CB 2.732 31.480 28.738 0.017 0.000 1.444 26 Q HN 0.623 nan 8.270 nan 0.000 0.443 27 F N -3.313 116.654 119.950 0.028 0.000 2.765 27 F HA 0.473 5.001 4.527 0.000 0.000 0.313 27 F C -3.288 172.535 175.800 0.040 0.000 1.136 27 F CA -2.417 55.598 58.000 0.025 0.000 0.952 27 F CB 0.234 39.242 39.000 0.013 0.000 1.268 27 F HN 0.205 nan 8.300 nan 0.000 0.441 28 P HA 0.107 nan 4.420 nan 0.000 0.276 28 P C -0.688 176.790 177.300 0.297 0.000 1.243 28 P CA 0.273 63.492 63.100 0.198 0.000 0.768 28 P CB 0.266 32.062 31.700 0.160 0.000 0.856 29 H N 7.353 126.490 119.070 0.111 0.000 3.004 29 H HA 0.015 4.571 4.556 0.000 0.000 0.316 29 H C -1.111 174.280 175.328 0.104 0.000 1.014 29 H CA -1.298 54.836 56.048 0.143 0.000 1.454 29 H CB 0.621 30.445 29.762 0.103 0.000 1.472 29 H HN 0.339 nan 8.280 nan 0.000 0.571 30 P HA -0.176 nan 4.420 nan 0.000 0.227 30 P C 0.941 178.239 177.300 -0.003 0.000 1.145 30 P CA 0.870 63.928 63.100 -0.070 0.000 0.769 30 P CB 0.411 32.009 31.700 -0.170 0.000 0.769 31 L N -3.830 117.494 121.223 0.169 0.000 3.048 31 L HA 0.267 4.608 4.340 0.001 0.000 0.278 31 L C 1.440 178.225 176.870 -0.142 0.000 1.057 31 L CA 0.545 55.328 54.840 -0.095 0.000 1.073 31 L CB -0.305 41.518 42.059 -0.394 0.000 1.802 31 L HN -0.279 nan 8.230 nan 0.000 0.562 32 Y N -0.173 120.242 120.300 0.193 0.000 2.555 32 Y HA 0.478 5.029 4.550 0.000 0.000 0.259 32 Y C 1.887 177.782 175.900 -0.010 0.000 1.179 32 Y CA -0.026 58.012 58.100 -0.103 0.000 1.230 32 Y CB 0.445 38.611 38.460 -0.490 0.000 1.146 32 Y HN 0.288 nan 8.280 nan 0.000 0.526 33 G N 1.729 110.654 108.800 0.208 0.000 4.982 33 G HA2 -0.512 3.449 3.960 0.001 0.000 0.351 33 G HA3 -0.512 3.449 3.960 0.001 0.000 0.351 33 G C 0.536 175.514 174.900 0.130 0.000 1.462 33 G CA 0.678 45.867 45.100 0.149 0.000 1.248 33 G HN 0.436 nan 8.290 nan 0.000 0.842 34 K N 1.014 121.464 120.400 0.082 0.000 2.359 34 K HA 0.032 4.352 4.320 0.001 0.000 0.242 34 K C 0.444 177.059 176.600 0.025 0.000 1.098 34 K CA 0.374 56.683 56.287 0.037 0.000 1.164 34 K CB -0.303 32.200 32.500 0.007 0.000 0.720 34 K HN 0.660 nan 8.250 nan 0.000 0.500 35 V N 7.242 127.156 119.914 -0.000 0.000 2.557 35 V HA 0.000 4.121 4.120 0.001 0.000 0.301 35 V C 0.805 176.830 176.094 -0.114 0.000 1.026 35 V CA 0.474 62.748 62.300 -0.045 0.000 1.137 35 V CB -0.500 31.309 31.823 -0.023 0.000 0.917 35 V HN 0.661 nan 8.190 nan 0.000 0.484 36 I N 2.718 123.128 120.570 -0.267 0.000 2.750 36 I HA 0.725 4.896 4.170 0.001 0.000 0.308 36 I C -0.296 175.593 176.117 -0.380 0.000 1.016 36 I CA -1.013 60.097 61.300 -0.316 0.000 1.098 36 I CB 1.998 39.773 38.000 -0.375 0.000 1.279 36 I HN 0.400 nan 8.210 nan 0.000 0.454 37 K N 2.955 123.225 120.400 -0.216 0.000 2.238 37 K HA 0.766 5.087 4.320 0.001 0.000 0.239 37 K C -0.902 175.659 176.600 -0.066 0.000 0.987 37 K CA -0.993 55.224 56.287 -0.118 0.000 0.857 37 K CB 2.376 34.848 32.500 -0.047 0.000 1.154 37 K HN 0.604 nan 8.250 nan 0.000 0.439 38 R N -0.279 120.237 120.500 0.026 0.000 2.728 38 R HA 0.272 4.612 4.340 0.001 0.000 0.274 38 R C -1.782 174.569 176.300 0.086 0.000 1.032 38 R CA -0.337 55.810 56.100 0.079 0.000 0.866 38 R CB 1.694 32.098 30.300 0.172 0.000 1.263 38 R HN 0.886 nan 8.270 nan 0.000 0.475 39 S N 0.654 116.397 115.700 0.071 0.000 2.638 39 S HA 0.733 5.203 4.470 0.001 0.000 0.274 39 S C -1.503 173.108 174.600 0.019 0.000 1.157 39 S CA -0.966 57.264 58.200 0.050 0.000 0.826 39 S CB 2.279 65.493 63.200 0.023 0.000 1.139 39 S HN 0.605 nan 8.310 nan 0.000 0.474 40 K N 0.169 120.565 120.400 -0.007 0.000 2.523 40 K HA 0.465 4.785 4.320 0.001 0.000 0.257 40 K C -1.821 174.671 176.600 -0.181 0.000 0.932 40 K CA -0.615 55.591 56.287 -0.134 0.000 0.812 40 K CB 1.748 34.120 32.500 -0.213 0.000 1.326 40 K HN 0.708 nan 8.250 nan 0.000 0.433 41 K N 2.735 122.967 120.400 -0.280 0.000 2.159 41 K HA 0.342 4.662 4.320 0.001 0.000 0.266 41 K C -1.314 175.094 176.600 -0.321 0.000 0.975 41 K CA -0.693 55.474 56.287 -0.201 0.000 0.865 41 K CB 1.061 33.464 32.500 -0.161 0.000 1.087 41 K HN 0.357 nan 8.250 nan 0.000 0.446 42 Y N 1.283 121.503 120.300 -0.133 0.000 2.485 42 Y HA 0.374 4.924 4.550 0.000 0.000 0.345 42 Y C -0.171 175.687 175.900 -0.070 0.000 0.998 42 Y CA -1.048 56.980 58.100 -0.121 0.000 1.059 42 Y CB 1.374 39.649 38.460 -0.308 0.000 1.234 42 Y HN 0.227 nan 8.280 nan 0.000 0.461 43 L N 3.227 124.545 121.223 0.157 0.000 2.262 43 L HA 0.714 5.054 4.340 0.001 0.000 0.288 43 L C 0.031 176.990 176.870 0.149 0.000 1.035 43 L CA -0.746 54.161 54.840 0.112 0.000 0.820 43 L CB 0.718 42.832 42.059 0.092 0.000 1.204 43 L HN 0.735 nan 8.230 nan 0.000 0.424 44 A N 1.933 124.808 122.820 0.091 0.000 2.295 44 A HA 0.416 4.736 4.320 0.001 0.000 0.318 44 A C -0.777 176.860 177.584 0.088 0.000 1.134 44 A CA -0.467 51.626 52.037 0.093 0.000 0.827 44 A CB 0.505 19.497 19.000 -0.013 0.000 1.136 44 A HN 0.748 nan 8.150 nan 0.000 0.493 45 H N 0.898 119.971 119.070 0.005 0.000 2.782 45 H HA 0.384 4.940 4.556 0.001 0.000 0.285 45 H C -1.110 174.198 175.328 -0.034 0.000 1.093 45 H CA -0.102 55.945 56.048 -0.003 0.000 1.410 45 H CB 0.568 30.337 29.762 0.011 0.000 1.439 45 H HN 0.502 nan 8.280 nan 0.000 0.469 46 D N 7.349 127.529 120.400 -0.366 0.000 2.493 46 D HA 0.140 4.780 4.640 0.001 0.000 0.235 46 D C -1.844 174.230 176.300 -0.376 0.000 1.117 46 D CA -2.509 51.331 54.000 -0.266 0.000 0.930 46 D CB 1.257 42.008 40.800 -0.083 0.000 1.010 46 D HN 0.421 nan 8.370 nan 0.000 0.514 47 P HA -0.092 nan 4.420 nan 0.000 0.234 47 P C -0.158 177.094 177.300 -0.081 0.000 1.162 47 P CA 0.808 63.726 63.100 -0.303 0.000 0.759 47 P CB 0.359 32.019 31.700 -0.068 0.000 0.813 48 E N -0.695 119.486 120.200 -0.031 0.000 2.921 48 E HA 0.077 4.427 4.350 0.001 0.000 0.203 48 E C -0.230 176.385 176.600 0.025 0.000 0.975 48 E CA -0.477 55.929 56.400 0.009 0.000 1.225 48 E CB 0.122 29.836 29.700 0.023 0.000 1.048 48 E HN -0.080 nan 8.360 nan 0.000 0.477 49 E N 1.678 121.896 120.200 0.029 0.000 2.257 49 E HA -0.243 4.107 4.350 0.001 0.000 0.224 49 E C 0.210 176.848 176.600 0.062 0.000 1.286 49 E CA 1.119 57.549 56.400 0.049 0.000 0.716 49 E CB -0.983 28.731 29.700 0.024 0.000 1.159 49 E HN 0.583 nan 8.360 nan 0.000 0.367 50 K N -1.070 119.391 120.400 0.101 0.000 2.437 50 K HA 0.114 4.434 4.320 0.001 0.000 0.205 50 K C -0.117 176.375 176.600 -0.181 0.000 1.026 50 K CA -0.077 56.184 56.287 -0.043 0.000 1.153 50 K CB 0.312 32.735 32.500 -0.129 0.000 0.863 50 K HN 0.006 nan 8.250 nan 0.000 0.502 51 Y N 3.020 123.310 120.300 -0.016 0.000 2.662 51 Y HA 0.157 4.707 4.550 0.001 0.000 0.358 51 Y C -0.156 175.741 175.900 -0.006 0.000 1.041 51 Y CA -1.694 56.399 58.100 -0.010 0.000 1.184 51 Y CB 0.572 39.026 38.460 -0.012 0.000 1.114 51 Y HN 0.015 nan 8.280 nan 0.000 0.650 52 K N 0.794 121.246 120.400 0.085 0.000 2.339 52 K HA 0.011 4.332 4.320 0.001 0.000 0.260 52 K C 0.053 176.698 176.600 0.074 0.000 0.989 52 K CA -0.330 55.995 56.287 0.063 0.000 0.888 52 K CB 1.175 33.692 32.500 0.029 0.000 0.983 52 K HN 0.651 nan 8.250 nan 0.000 0.515 53 L N 0.075 121.333 121.223 0.058 0.000 2.482 53 L HA 0.115 4.455 4.340 0.001 0.000 0.273 53 L C 1.341 178.240 176.870 0.049 0.000 1.228 53 L CA 1.873 56.746 54.840 0.055 0.000 0.827 53 L CB 0.082 42.173 42.059 0.052 0.000 1.099 53 L HN 1.079 nan 8.230 nan 0.000 0.494 54 G N 1.437 110.265 108.800 0.047 0.000 2.268 54 G HA2 -0.256 3.705 3.960 0.001 0.000 0.240 54 G HA3 -0.256 3.705 3.960 0.001 0.000 0.240 54 G C -0.024 174.900 174.900 0.040 0.000 1.010 54 G CA 0.138 45.262 45.100 0.039 0.000 0.618 54 G HN 0.655 nan 8.290 nan 0.000 0.516 55 D N 0.176 120.610 120.400 0.055 0.000 2.399 55 D HA 0.465 5.106 4.640 0.001 0.000 0.241 55 D C 0.359 176.694 176.300 0.058 0.000 1.133 55 D CA 0.191 54.234 54.000 0.071 0.000 0.890 55 D CB 1.710 42.591 40.800 0.135 0.000 1.201 55 D HN 0.228 nan 8.370 nan 0.000 0.432 56 V N 3.014 122.959 119.914 0.051 0.000 2.284 56 V HA 0.265 4.385 4.120 0.001 0.000 0.274 56 V C 0.253 176.370 176.094 0.039 0.000 1.023 56 V CA -0.666 61.651 62.300 0.029 0.000 0.808 56 V CB 0.799 32.633 31.823 0.018 0.000 1.035 56 V HN 0.423 nan 8.190 nan 0.000 0.445 57 V N 1.673 121.604 119.914 0.028 0.000 3.193 57 V HA 0.696 4.816 4.120 0.001 0.000 0.320 57 V C -0.194 175.885 176.094 -0.026 0.000 1.112 57 V CA -0.806 61.510 62.300 0.026 0.000 1.026 57 V CB 2.044 33.871 31.823 0.007 0.000 1.128 57 V HN 0.710 nan 8.190 nan 0.000 0.452 58 E N 1.425 121.613 120.200 -0.021 0.000 2.166 58 E HA 0.559 4.909 4.350 0.001 0.000 0.275 58 E C -1.193 175.372 176.600 -0.059 0.000 0.941 58 E CA -0.712 55.663 56.400 -0.040 0.000 0.784 58 E CB 1.973 31.669 29.700 -0.007 0.000 1.115 58 E HN 0.514 nan 8.360 nan 0.000 0.399 59 I N 2.858 123.373 120.570 -0.092 0.000 2.750 59 I HA 0.490 4.660 4.170 0.001 0.000 0.308 59 I C 0.104 176.270 176.117 0.081 0.000 1.016 59 I CA -0.935 60.336 61.300 -0.048 0.000 1.098 59 I CB 1.528 39.394 38.000 -0.224 0.000 1.279 59 I HN 0.571 nan 8.210 nan 0.000 0.454 60 I N 2.270 122.989 120.570 0.248 0.000 2.533 60 I HA 0.278 4.448 4.170 0.001 0.000 0.290 60 I C 0.192 176.405 176.117 0.160 0.000 1.056 60 I CA -0.582 60.846 61.300 0.214 0.000 1.057 60 I CB 1.894 39.939 38.000 0.074 0.000 1.240 60 I HN 0.725 nan 8.210 nan 0.000 0.423 61 E N 5.605 125.797 120.200 -0.013 0.000 2.562 61 E HA 0.037 4.388 4.350 0.001 0.000 0.241 61 E C -1.007 175.341 176.600 -0.420 0.000 1.136 61 E CA 0.340 56.381 56.400 -0.598 0.000 0.952 61 E CB 0.425 29.970 29.700 -0.258 0.000 0.975 61 E HN 0.604 nan 8.360 nan 0.000 0.494 62 S N 3.832 119.221 115.700 -0.518 0.000 2.726 62 S HA 0.387 4.858 4.470 0.001 0.000 0.308 62 S C -0.255 174.208 174.600 -0.227 0.000 1.115 62 S CA -0.963 57.083 58.200 -0.256 0.000 0.965 62 S CB 1.416 64.530 63.200 -0.143 0.000 1.145 62 S HN 0.579 nan 8.310 nan 0.000 0.532 63 R N 1.128 121.541 120.500 -0.146 0.000 2.679 63 R HA 0.149 4.489 4.340 0.001 0.000 0.268 63 R C -2.711 173.516 176.300 -0.121 0.000 1.044 63 R CA -1.050 54.977 56.100 -0.121 0.000 1.105 63 R CB -0.358 29.886 30.300 -0.093 0.000 0.989 63 R HN 0.253 nan 8.270 nan 0.000 0.447 64 P HA 0.018 nan 4.420 nan 0.000 0.264 64 P C -0.081 177.170 177.300 -0.083 0.000 1.193 64 P CA 0.428 63.481 63.100 -0.079 0.000 0.763 64 P CB 0.419 32.084 31.700 -0.059 0.000 0.810 65 I N 0.631 121.155 120.570 -0.076 0.000 4.139 65 I HA 0.080 4.250 4.170 0.001 0.000 0.320 65 I C 0.740 176.829 176.117 -0.046 0.000 1.290 65 I CA 0.400 61.641 61.300 -0.099 0.000 1.253 65 I CB 0.323 38.235 38.000 -0.147 0.000 1.122 65 I HN 0.461 nan 8.210 nan 0.000 0.421 66 S N -0.730 114.959 115.700 -0.019 0.000 2.655 66 S HA 0.213 4.683 4.470 0.001 0.000 0.263 66 S C -0.755 173.850 174.600 0.008 0.000 1.091 66 S CA -1.022 57.177 58.200 -0.001 0.000 0.865 66 S CB 1.497 64.707 63.200 0.016 0.000 1.146 66 S HN 0.017 nan 8.310 nan 0.000 0.482 67 K N 0.409 120.817 120.400 0.013 0.000 2.285 67 K HA 0.218 4.538 4.320 0.001 0.000 0.255 67 K C 0.995 177.614 176.600 0.030 0.000 1.000 67 K CA 0.535 56.832 56.287 0.016 0.000 0.887 67 K CB 0.056 32.565 32.500 0.014 0.000 0.997 67 K HN 0.673 nan 8.250 nan 0.000 0.510 68 R N -0.312 120.209 120.500 0.036 0.000 2.514 68 R HA -0.286 4.054 4.340 0.001 0.000 0.154 68 R C -0.289 176.071 176.300 0.099 0.000 0.895 68 R CA 2.217 58.351 56.100 0.058 0.000 1.623 68 R CB -1.281 29.046 30.300 0.045 0.000 0.980 68 R HN 0.595 nan 8.270 nan 0.000 0.574 69 K N 2.012 122.463 120.400 0.084 0.000 2.237 69 K HA 0.100 4.420 4.320 0.001 0.000 0.283 69 K C 0.391 177.037 176.600 0.077 0.000 1.080 69 K CA 0.298 56.650 56.287 0.108 0.000 0.965 69 K CB 0.424 32.974 32.500 0.085 0.000 1.098 69 K HN 0.080 nan 8.250 nan 0.000 0.434 70 R N 2.209 122.788 120.500 0.131 0.000 2.668 70 R HA 0.275 4.615 4.340 0.001 0.000 0.435 70 R C -1.420 174.722 176.300 -0.263 0.000 1.059 70 R CA -0.178 55.889 56.100 -0.055 0.000 1.073 70 R CB 0.311 30.564 30.300 -0.079 0.000 1.401 70 R HN 0.345 nan 8.270 nan 0.000 0.590 71 F N -0.801 119.162 119.950 0.021 0.000 2.622 71 F HA 0.458 4.986 4.527 0.000 0.000 0.318 71 F C -0.029 175.777 175.800 0.009 0.000 1.135 71 F CA -0.760 57.238 58.000 -0.003 0.000 1.015 71 F CB 1.660 40.649 39.000 -0.017 0.000 1.275 71 F HN -0.257 nan 8.300 nan 0.000 0.457 72 R N 1.588 122.192 120.500 0.173 0.000 2.598 72 R HA 0.751 5.091 4.340 0.001 0.000 0.279 72 R C -1.169 175.166 176.300 0.058 0.000 0.984 72 R CA -1.136 55.040 56.100 0.126 0.000 0.999 72 R CB 1.961 32.319 30.300 0.097 0.000 1.114 72 R HN 0.351 nan 8.270 nan 0.000 0.493 73 V N 4.545 124.426 119.914 -0.054 0.000 2.470 73 V HA -0.030 4.090 4.120 0.001 0.000 0.276 73 V C 1.362 177.406 176.094 -0.083 0.000 1.040 73 V CA -0.000 62.178 62.300 -0.204 0.000 1.008 73 V CB 0.746 32.172 31.823 -0.660 0.000 0.990 73 V HN 0.653 nan 8.190 nan 0.000 0.477 74 L N 5.620 126.826 121.223 -0.028 0.000 1.913 74 L HA 0.233 4.574 4.340 0.001 0.000 0.215 74 L C 1.162 178.089 176.870 0.096 0.000 1.117 74 L CA 1.480 56.341 54.840 0.036 0.000 0.798 74 L CB -0.022 42.055 42.059 0.030 0.000 0.893 74 L HN 0.882 nan 8.230 nan 0.000 0.440 75 R N -0.549 120.013 120.500 0.104 0.000 2.867 75 R HA 0.518 4.858 4.340 0.001 0.000 0.268 75 R C -1.064 175.348 176.300 0.185 0.000 1.014 75 R CA -0.891 55.304 56.100 0.160 0.000 0.946 75 R CB 1.243 31.596 30.300 0.089 0.000 1.208 75 R HN 0.119 nan 8.270 nan 0.000 0.477 76 L N 1.531 122.871 121.223 0.194 0.000 2.350 76 L HA 0.285 4.625 4.340 0.001 0.000 0.275 76 L C -0.023 176.890 176.870 0.073 0.000 1.099 76 L CA 0.005 54.938 54.840 0.155 0.000 0.808 76 L CB 1.917 44.029 42.059 0.089 0.000 1.149 76 L HN 0.694 nan 8.230 nan 0.000 0.442 77 V N 2.607 122.555 119.914 0.058 0.000 3.212 77 V HA 0.264 4.384 4.120 0.001 0.000 0.244 77 V C -0.163 175.945 176.094 0.024 0.000 1.151 77 V CA 0.859 63.178 62.300 0.033 0.000 1.119 77 V CB -0.473 31.364 31.823 0.024 0.000 0.838 77 V HN 0.948 nan 8.190 nan 0.000 0.470 78 E N -1.211 119.006 120.200 0.027 0.000 2.649 78 E HA 0.321 4.672 4.350 0.001 0.000 0.308 78 E C -1.045 175.568 176.600 0.022 0.000 1.017 78 E CA -0.327 56.084 56.400 0.018 0.000 0.848 78 E CB 1.089 30.797 29.700 0.014 0.000 1.240 78 E HN -0.066 nan 8.360 nan 0.000 0.421 79 S N 1.825 117.533 115.700 0.013 0.000 2.438 79 S HA 0.712 5.182 4.470 0.001 0.000 0.316 79 S C 0.389 174.995 174.600 0.011 0.000 1.084 79 S CA 0.496 58.704 58.200 0.014 0.000 1.107 79 S CB 0.666 63.866 63.200 0.000 0.000 0.981 79 S HN 1.317 nan 8.310 nan 0.000 0.466 80 G N 4.585 113.394 108.800 0.016 0.000 2.321 80 G HA2 -0.056 3.905 3.960 0.001 0.000 0.177 80 G HA3 -0.056 3.905 3.960 0.001 0.000 0.177 80 G C -0.247 174.662 174.900 0.016 0.000 1.072 80 G CA -0.753 44.356 45.100 0.014 0.000 0.768 80 G HN 0.552 nan 8.290 nan 0.000 0.481 81 R N 0.820 121.332 120.500 0.020 0.000 3.760 81 R HA 0.323 4.663 4.340 0.001 0.000 0.310 81 R C 1.663 177.978 176.300 0.025 0.000 1.414 81 R CA -0.853 55.259 56.100 0.020 0.000 1.410 81 R CB 0.056 30.368 30.300 0.019 0.000 1.459 81 R HN 0.326 nan 8.270 nan 0.000 0.663 82 M N 0.660 120.274 119.600 0.024 0.000 2.446 82 M HA -0.139 4.341 4.480 0.001 0.000 0.263 82 M C 1.390 177.707 176.300 0.028 0.000 1.066 82 M CA 1.234 56.551 55.300 0.028 0.000 1.087 82 M CB -0.668 31.946 32.600 0.022 0.000 1.406 82 M HN 0.250 nan 8.290 nan 0.000 0.459 83 D N 0.281 120.694 120.400 0.022 0.000 2.144 83 D HA -0.180 4.460 4.640 0.001 0.000 0.199 83 D C 2.022 178.338 176.300 0.027 0.000 0.984 83 D CA 1.189 55.200 54.000 0.019 0.000 0.834 83 D CB -0.678 40.131 40.800 0.014 0.000 0.955 83 D HN 0.371 nan 8.370 nan 0.000 0.465 84 L N 0.528 121.770 121.223 0.032 0.000 2.068 84 L HA -0.081 4.260 4.340 0.001 0.000 0.204 84 L C 2.866 179.780 176.870 0.073 0.000 1.076 84 L CA 0.452 55.317 54.840 0.041 0.000 0.753 84 L CB -0.413 41.664 42.059 0.029 0.000 0.910 84 L HN -0.102 nan 8.230 nan 0.000 0.439 85 V N -0.024 119.936 119.914 0.077 0.000 2.660 85 V HA -0.235 3.885 4.120 0.001 0.000 0.257 85 V C 2.499 178.666 176.094 0.123 0.000 1.088 85 V CA 1.420 63.797 62.300 0.127 0.000 1.106 85 V CB -0.547 31.335 31.823 0.098 0.000 0.686 85 V HN 0.424 nan 8.190 nan 0.000 0.481 86 E N -0.051 120.189 120.200 0.067 0.000 2.033 86 E HA -0.094 4.256 4.350 0.001 0.000 0.189 86 E C 2.275 178.892 176.600 0.028 0.000 0.979 86 E CA 0.598 57.015 56.400 0.029 0.000 0.802 86 E CB -0.309 29.398 29.700 0.013 0.000 0.763 86 E HN 0.435 nan 8.360 nan 0.000 0.449 87 K N 0.579 121.007 120.400 0.047 0.000 2.228 87 K HA -0.194 4.126 4.320 0.001 0.000 0.205 87 K C 2.063 178.712 176.600 0.082 0.000 1.045 87 K CA 1.055 57.369 56.287 0.045 0.000 0.931 87 K CB -0.589 31.940 32.500 0.049 0.000 0.727 87 K HN 0.256 nan 8.250 nan 0.000 0.458 88 Y N 0.785 121.069 120.300 -0.026 0.000 2.197 88 Y HA 0.056 4.606 4.550 0.000 0.000 0.281 88 Y C 2.184 178.057 175.900 -0.045 0.000 1.099 88 Y CA 0.625 58.708 58.100 -0.028 0.000 1.092 88 Y CB -0.782 37.673 38.460 -0.008 0.000 1.028 88 Y HN -0.163 nan 8.280 nan 0.000 0.489 89 L N 0.231 121.239 121.223 -0.358 0.000 2.103 89 L HA -0.321 4.019 4.340 0.001 0.000 0.215 89 L C 2.307 178.989 176.870 -0.314 0.000 1.080 89 L CA 1.458 56.034 54.840 -0.440 0.000 0.764 89 L CB -0.581 41.382 42.059 -0.161 0.000 0.890 89 L HN 0.410 nan 8.230 nan 0.000 0.435 90 I N -0.718 119.737 120.570 -0.193 0.000 2.193 90 I HA -0.275 3.896 4.170 0.001 0.000 0.240 90 I C 2.601 178.587 176.117 -0.219 0.000 1.084 90 I CA 1.317 62.521 61.300 -0.160 0.000 1.365 90 I CB -1.251 36.693 38.000 -0.094 0.000 1.064 90 I HN 0.325 nan 8.210 nan 0.000 0.410 91 R N 0.984 121.354 120.500 -0.216 0.000 2.139 91 R HA -0.234 4.107 4.340 0.001 0.000 0.243 91 R C 2.459 178.446 176.300 -0.522 0.000 1.145 91 R CA 1.776 57.716 56.100 -0.267 0.000 0.976 91 R CB -0.183 30.029 30.300 -0.147 0.000 0.866 91 R HN 0.255 nan 8.270 nan 0.000 0.449 92 R N 0.239 120.418 120.500 -0.536 0.000 2.075 92 R HA -0.160 4.181 4.340 0.001 0.000 0.232 92 R C 2.289 178.311 176.300 -0.464 0.000 1.126 92 R CA 1.910 57.642 56.100 -0.612 0.000 0.963 92 R CB -0.243 29.727 30.300 -0.549 0.000 0.858 92 R HN 0.313 nan 8.270 nan 0.000 0.435 93 Q N 0.103 119.721 119.800 -0.303 0.000 2.167 93 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 93 Q C 1.223 177.128 176.000 -0.159 0.000 0.970 93 Q CA 1.364 57.067 55.803 -0.167 0.000 0.855 93 Q CB 0.034 28.697 28.738 -0.125 0.000 0.911 93 Q HN 0.454 nan 8.270 nan 0.000 0.438 94 N N -0.135 118.414 118.700 -0.251 0.000 2.430 94 N HA -0.175 4.565 4.740 0.001 0.000 0.186 94 N C 1.174 176.627 175.510 -0.095 0.000 1.032 94 N CA 0.896 53.838 53.050 -0.181 0.000 0.893 94 N CB -0.218 38.147 38.487 -0.202 0.000 0.957 94 N HN 0.362 nan 8.380 nan 0.000 0.442 95 Y N 1.899 122.180 120.300 -0.031 0.000 2.114 95 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 95 Y C 2.279 178.169 175.900 -0.017 0.000 1.165 95 Y CA 0.734 58.822 58.100 -0.021 0.000 1.148 95 Y CB -0.786 37.660 38.460 -0.022 0.000 0.972 95 Y HN 0.173 nan 8.280 nan 0.000 0.504 96 E N -0.352 119.934 120.200 0.143 0.000 2.169 96 E HA -0.207 4.144 4.350 0.001 0.000 0.202 96 E C 1.642 178.273 176.600 0.051 0.000 1.016 96 E CA 1.637 58.081 56.400 0.074 0.000 0.817 96 E CB -0.332 29.392 29.700 0.040 0.000 0.736 96 E HN 0.327 nan 8.360 nan 0.000 0.462 97 S N 0.160 115.885 115.700 0.041 0.000 2.786 97 S HA 0.042 4.512 4.470 0.001 0.000 0.223 97 S C 0.931 175.553 174.600 0.037 0.000 0.956 97 S CA 0.316 58.532 58.200 0.026 0.000 0.961 97 S CB 0.126 63.331 63.200 0.008 0.000 0.784 97 S HN 0.076 nan 8.310 nan 0.000 0.519 98 L N 0.153 121.409 121.223 0.056 0.000 2.806 98 L HA 0.224 4.564 4.340 0.001 0.000 0.242 98 L C 1.551 178.443 176.870 0.037 0.000 1.068 98 L CA 0.379 55.251 54.840 0.054 0.000 0.923 98 L CB -0.888 41.224 42.059 0.089 0.000 1.364 98 L HN 0.273 nan 8.230 nan 0.000 0.511 99 S N 0.784 116.505 115.700 0.034 0.000 3.100 99 S HA 0.124 4.594 4.470 0.001 0.000 0.261 99 S C 0.214 174.822 174.600 0.012 0.000 1.474 99 S CA 0.079 58.290 58.200 0.017 0.000 1.069 99 S CB 0.148 63.356 63.200 0.013 0.000 0.856 99 S HN 0.270 nan 8.310 nan 0.000 0.503 100 K N 0.000 120.404 120.400 0.007 0.000 2.780 100 K HA 0.000 4.320 4.320 0.001 0.000 0.191 100 K CA 0.000 56.290 56.287 0.005 0.000 0.838 100 K CB 0.000 32.502 32.500 0.004 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543