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 3kiq_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 0.000 177.294 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 1.624 122.015 120.400 -0.015 0.000 2.419 3 K HA 0.145 4.465 4.320 0.000 0.000 0.282 3 K C 0.478 177.082 176.600 0.007 0.000 1.056 3 K CA -0.254 56.021 56.287 -0.021 0.000 1.035 3 K CB 0.600 33.080 32.500 -0.034 0.000 0.921 3 K HN 0.300 nan 8.250 nan 0.000 0.472 4 K N 2.184 122.599 120.400 0.025 0.000 2.527 4 K HA -0.014 4.306 4.320 0.000 0.000 0.278 4 K C -0.801 175.855 176.600 0.093 0.000 0.981 4 K CA 0.165 56.488 56.287 0.060 0.000 1.009 4 K CB 0.542 33.097 32.500 0.092 0.000 0.895 4 K HN 0.288 nan 8.250 nan 0.000 0.493 5 V N 5.939 125.876 119.914 0.038 0.000 2.656 5 V HA 0.512 4.632 4.120 0.000 0.000 0.307 5 V C -0.634 175.425 176.094 -0.059 0.000 1.051 5 V CA -0.875 61.431 62.300 0.010 0.000 0.893 5 V CB 1.391 33.216 31.823 0.004 0.000 0.999 5 V HN 0.668 nan 8.190 nan 0.000 0.426 6 L N 3.160 124.301 121.223 -0.136 0.000 2.393 6 L HA 0.821 5.161 4.340 0.000 0.000 0.260 6 L C -0.236 176.538 176.870 -0.160 0.000 1.002 6 L CA -0.629 54.099 54.840 -0.187 0.000 0.818 6 L CB 2.826 44.663 42.059 -0.369 0.000 1.369 6 L HN 0.752 nan 8.230 nan 0.000 0.412 7 T N -1.426 113.061 114.554 -0.112 0.000 2.809 7 T HA 0.839 5.189 4.350 0.000 0.000 0.284 7 T C -0.203 174.455 174.700 -0.071 0.000 0.992 7 T CA -0.578 61.474 62.100 -0.080 0.000 0.957 7 T CB 1.705 70.548 68.868 -0.042 0.000 0.942 7 T HN 0.834 nan 8.240 nan 0.000 0.439 8 G N 1.243 109.999 108.800 -0.074 0.000 2.766 8 G HA2 0.712 4.672 3.960 0.000 0.000 0.288 8 G HA3 0.712 4.672 3.960 0.000 0.000 0.288 8 G C -0.759 174.113 174.900 -0.046 0.000 1.408 8 G CA -0.551 44.516 45.100 -0.055 0.000 0.852 8 G HN 1.367 nan 8.290 nan 0.000 0.487 9 V N -1.571 118.315 119.914 -0.046 0.000 2.472 9 V HA 0.706 4.826 4.120 0.000 0.000 0.290 9 V C 0.138 176.197 176.094 -0.058 0.000 1.037 9 V CA -1.034 61.243 62.300 -0.037 0.000 0.908 9 V CB 1.406 33.212 31.823 -0.028 0.000 0.985 9 V HN 0.520 nan 8.190 nan 0.000 0.454 10 V N 5.527 125.423 119.914 -0.030 0.000 2.415 10 V HA 0.102 4.222 4.120 0.000 0.000 0.267 10 V C 1.171 177.241 176.094 -0.040 0.000 1.042 10 V CA 0.676 62.958 62.300 -0.031 0.000 1.000 10 V CB 1.132 32.963 31.823 0.014 0.000 1.015 10 V HN 0.992 nan 8.190 nan 0.000 0.478 11 V N 2.008 121.866 119.914 -0.092 0.000 3.578 11 V HA 0.417 4.537 4.120 0.000 0.000 0.290 11 V C 0.582 176.673 176.094 -0.005 0.000 1.376 11 V CA 0.331 62.578 62.300 -0.090 0.000 1.083 11 V CB 0.477 32.076 31.823 -0.375 0.000 0.911 11 V HN 0.669 nan 8.190 nan 0.000 0.433 12 S N 1.567 117.263 115.700 -0.005 0.000 2.566 12 S HA 0.484 4.954 4.470 0.000 0.000 0.273 12 S C -0.648 173.968 174.600 0.027 0.000 1.157 12 S CA 0.128 58.346 58.200 0.030 0.000 0.938 12 S CB 1.858 65.079 63.200 0.036 0.000 1.087 12 S HN 0.656 nan 8.310 nan 0.000 0.474 13 D N 3.041 123.462 120.400 0.036 0.000 2.556 13 D HA 0.118 4.758 4.640 0.000 0.000 0.237 13 D C 0.281 176.601 176.300 0.033 0.000 1.296 13 D CA -0.314 53.707 54.000 0.035 0.000 0.807 13 D CB 0.022 40.845 40.800 0.038 0.000 1.084 13 D HN 0.521 nan 8.370 nan 0.000 0.510 14 K N 0.334 120.756 120.400 0.036 0.000 2.616 14 K HA 0.144 4.464 4.320 0.000 0.000 0.192 14 K C 0.899 177.519 176.600 0.032 0.000 1.031 14 K CA 0.450 56.758 56.287 0.035 0.000 1.004 14 K CB 0.134 32.658 32.500 0.040 0.000 0.810 14 K HN 0.263 nan 8.250 nan 0.000 0.497 15 M N -0.122 119.497 119.600 0.032 0.000 2.872 15 M HA 0.206 4.686 4.480 0.000 0.000 0.290 15 M C -0.420 175.897 176.300 0.028 0.000 1.180 15 M CA -0.776 54.543 55.300 0.031 0.000 0.839 15 M CB 1.570 34.191 32.600 0.036 0.000 1.667 15 M HN -0.137 nan 8.290 nan 0.000 0.512 16 Q N 0.887 120.705 119.800 0.029 0.000 2.340 16 Q HA 0.286 4.627 4.340 0.000 0.000 0.259 16 Q C -0.846 175.168 176.000 0.023 0.000 0.964 16 Q CA -0.256 55.562 55.803 0.025 0.000 0.900 16 Q CB 1.062 29.817 28.738 0.029 0.000 1.228 16 Q HN 0.507 nan 8.270 nan 0.000 0.449 17 K N 0.197 120.598 120.400 0.000 0.000 3.160 17 K HA -0.162 4.158 4.320 0.000 0.000 0.280 17 K C -0.667 175.896 176.600 -0.062 0.000 1.154 17 K CA 0.843 57.099 56.287 -0.052 0.000 0.822 17 K CB -1.494 30.980 32.500 -0.044 0.000 1.239 17 K HN 0.597 nan 8.250 nan 0.000 0.489 18 T N -0.360 114.190 114.554 -0.007 0.000 2.883 18 T HA 0.637 4.987 4.350 0.000 0.000 0.301 18 T C -0.840 173.869 174.700 0.015 0.000 1.158 18 T CA -0.363 61.747 62.100 0.017 0.000 1.007 18 T CB 2.672 71.575 68.868 0.057 0.000 1.186 18 T HN 0.276 nan 8.240 nan 0.000 0.499 19 V N -0.815 119.106 119.914 0.011 0.000 3.012 19 V HA 0.822 4.942 4.120 0.000 0.000 0.307 19 V C -0.717 175.377 176.094 -0.000 0.000 1.166 19 V CA -0.726 61.577 62.300 0.005 0.000 0.974 19 V CB 2.019 33.837 31.823 -0.008 0.000 1.040 19 V HN 0.840 nan 8.190 nan 0.000 0.428 20 T N 3.886 118.434 114.554 -0.010 0.000 2.743 20 T HA 0.610 4.960 4.350 0.000 0.000 0.293 20 T C -0.252 174.408 174.700 -0.065 0.000 0.945 20 T CA -0.213 61.868 62.100 -0.031 0.000 1.030 20 T CB 1.119 69.958 68.868 -0.048 0.000 0.912 20 T HN 0.809 nan 8.240 nan 0.000 0.483 21 V N 5.286 125.169 119.914 -0.052 0.000 2.350 21 V HA 0.308 4.428 4.120 0.000 0.000 0.285 21 V C -0.132 175.926 176.094 -0.060 0.000 1.014 21 V CA -0.992 61.268 62.300 -0.067 0.000 0.831 21 V CB 1.212 32.992 31.823 -0.071 0.000 1.000 21 V HN 0.685 nan 8.190 nan 0.000 0.433 22 L N 7.829 128.977 121.223 -0.125 0.000 2.361 22 L HA 0.487 4.827 4.340 0.000 0.000 0.278 22 L C -0.259 176.588 176.870 -0.037 0.000 1.113 22 L CA 0.584 55.352 54.840 -0.120 0.000 0.849 22 L CB 1.028 42.953 42.059 -0.222 0.000 1.155 22 L HN 0.427 nan 8.230 nan 0.000 0.452 23 V N 5.589 125.521 119.914 0.029 0.000 2.448 23 V HA 0.484 4.604 4.120 0.000 0.000 0.295 23 V C 0.106 176.235 176.094 0.059 0.000 1.025 23 V CA -0.804 61.523 62.300 0.044 0.000 0.859 23 V CB 1.371 33.242 31.823 0.079 0.000 0.988 23 V HN 0.793 nan 8.190 nan 0.000 0.431 24 E N 3.978 124.202 120.200 0.041 0.000 2.254 24 E HA 0.843 5.193 4.350 0.000 0.000 0.261 24 E C -0.503 176.138 176.600 0.068 0.000 1.051 24 E CA -0.900 55.534 56.400 0.057 0.000 0.902 24 E CB 1.936 31.662 29.700 0.043 0.000 1.168 24 E HN 0.775 nan 8.360 nan 0.000 0.423 25 R N -0.102 120.455 120.500 0.095 0.000 2.687 25 R HA 0.312 4.652 4.340 0.000 0.000 0.265 25 R C -1.373 175.027 176.300 0.167 0.000 1.048 25 R CA -0.763 55.408 56.100 0.119 0.000 0.884 25 R CB 0.964 31.341 30.300 0.129 0.000 1.258 25 R HN 0.370 nan 8.270 nan 0.000 0.469 26 Q N 1.325 121.225 119.800 0.168 0.000 2.416 26 Q HA 0.784 5.124 4.340 0.000 0.000 0.279 26 Q C -1.137 175.040 176.000 0.296 0.000 1.101 26 Q CA -1.052 54.837 55.803 0.144 0.000 0.830 26 Q CB 2.585 31.353 28.738 0.050 0.000 1.402 26 Q HN 0.621 nan 8.270 nan 0.000 0.445 27 F N -3.000 116.971 119.950 0.035 0.000 2.769 27 F HA 0.508 5.035 4.527 0.000 0.000 0.313 27 F C -3.214 172.614 175.800 0.046 0.000 1.146 27 F CA -2.466 55.553 58.000 0.032 0.000 0.934 27 F CB 0.474 39.488 39.000 0.023 0.000 1.283 27 F HN 0.205 nan 8.300 nan 0.000 0.443 28 P HA 0.126 nan 4.420 nan 0.000 0.282 28 P C -0.792 176.619 177.300 0.184 0.000 1.274 28 P CA 0.169 63.340 63.100 0.120 0.000 0.770 28 P CB 0.312 32.083 31.700 0.118 0.000 0.867 29 H N 7.666 126.747 119.070 0.017 0.000 3.145 29 H HA -0.005 4.551 4.556 0.000 0.000 0.288 29 H C -1.013 174.359 175.328 0.073 0.000 0.969 29 H CA -1.054 55.040 56.048 0.076 0.000 1.444 29 H CB 0.581 30.373 29.762 0.051 0.000 1.500 29 H HN 0.338 nan 8.280 nan 0.000 0.552 30 P HA -0.233 nan 4.420 nan 0.000 0.219 30 P C 1.170 178.369 177.300 -0.169 0.000 1.147 30 P CA 1.018 63.999 63.100 -0.199 0.000 0.821 30 P CB 0.412 31.970 31.700 -0.237 0.000 0.771 31 L N -3.490 117.620 121.223 -0.188 0.000 2.766 31 L HA 0.265 4.605 4.340 0.000 0.000 0.241 31 L C 1.577 178.356 176.870 -0.153 0.000 1.080 31 L CA 0.634 55.344 54.840 -0.217 0.000 0.909 31 L CB -0.221 41.554 42.059 -0.473 0.000 1.277 31 L HN -0.234 nan 8.230 nan 0.000 0.510 32 Y N -0.582 119.998 120.300 0.466 0.000 2.681 32 Y HA 0.465 5.015 4.550 0.000 0.000 0.267 32 Y C 1.815 177.778 175.900 0.104 0.000 1.166 32 Y CA -0.110 58.079 58.100 0.149 0.000 1.209 32 Y CB 0.341 38.739 38.460 -0.105 0.000 1.161 32 Y HN 0.243 nan 8.280 nan 0.000 0.534 33 G N 1.615 110.556 108.800 0.236 0.000 4.982 33 G HA2 -0.498 3.462 3.960 0.000 0.000 0.351 33 G HA3 -0.498 3.462 3.960 0.000 0.000 0.351 33 G C 0.571 175.543 174.900 0.119 0.000 1.462 33 G CA 0.690 45.877 45.100 0.144 0.000 1.248 33 G HN 0.439 nan 8.290 nan 0.000 0.842 34 K N 1.115 121.568 120.400 0.088 0.000 2.426 34 K HA 0.051 4.372 4.320 0.000 0.000 0.251 34 K C 0.680 177.278 176.600 -0.003 0.000 1.049 34 K CA 0.436 56.742 56.287 0.031 0.000 1.147 34 K CB -0.046 32.456 32.500 0.003 0.000 0.750 34 K HN 0.652 nan 8.250 nan 0.000 0.478 35 V N 6.404 126.298 119.914 -0.032 0.000 2.763 35 V HA 0.140 4.260 4.120 0.000 0.000 0.306 35 V C 0.680 176.681 176.094 -0.155 0.000 1.059 35 V CA 0.208 62.455 62.300 -0.087 0.000 1.138 35 V CB 0.028 31.820 31.823 -0.052 0.000 0.940 35 V HN 0.714 nan 8.190 nan 0.000 0.489 36 I N 0.451 120.830 120.570 -0.318 0.000 2.686 36 I HA 0.671 4.841 4.170 0.000 0.000 0.295 36 I C -0.646 175.272 176.117 -0.331 0.000 1.114 36 I CA -1.039 60.063 61.300 -0.330 0.000 1.038 36 I CB 2.187 39.952 38.000 -0.393 0.000 1.238 36 I HN 0.444 nan 8.210 nan 0.000 0.420 37 K N 4.139 124.458 120.400 -0.136 0.000 2.098 37 K HA 0.744 5.064 4.320 0.000 0.000 0.258 37 K C -0.756 175.865 176.600 0.035 0.000 0.973 37 K CA -0.907 55.364 56.287 -0.028 0.000 0.898 37 K CB 2.041 34.543 32.500 0.003 0.000 1.057 37 K HN 0.564 nan 8.250 nan 0.000 0.447 38 R N 0.109 120.679 120.500 0.118 0.000 2.680 38 R HA 0.251 4.591 4.340 0.000 0.000 0.269 38 R C -1.547 174.827 176.300 0.125 0.000 1.026 38 R CA -0.337 55.852 56.100 0.150 0.000 0.889 38 R CB 1.848 32.310 30.300 0.269 0.000 1.241 38 R HN 0.870 nan 8.270 nan 0.000 0.463 39 S N 1.456 117.215 115.700 0.098 0.000 2.634 39 S HA 0.746 5.216 4.470 0.000 0.000 0.296 39 S C -1.165 173.461 174.600 0.043 0.000 1.104 39 S CA -0.896 57.348 58.200 0.074 0.000 0.920 39 S CB 2.227 65.467 63.200 0.067 0.000 1.111 39 S HN 0.558 nan 8.310 nan 0.000 0.493 40 K N 0.388 120.794 120.400 0.010 0.000 2.543 40 K HA 0.377 4.697 4.320 0.000 0.000 0.255 40 K C -1.808 174.686 176.600 -0.176 0.000 0.934 40 K CA -0.535 55.684 56.287 -0.113 0.000 0.810 40 K CB 1.610 33.997 32.500 -0.189 0.000 1.315 40 K HN 0.720 nan 8.250 nan 0.000 0.433 41 K N 3.194 123.447 120.400 -0.244 0.000 2.213 41 K HA 0.289 4.609 4.320 0.000 0.000 0.270 41 K C -1.286 175.131 176.600 -0.305 0.000 1.002 41 K CA -0.615 55.556 56.287 -0.193 0.000 0.868 41 K CB 0.907 33.332 32.500 -0.125 0.000 1.093 41 K HN 0.352 nan 8.250 nan 0.000 0.454 42 Y N 1.881 122.111 120.300 -0.118 0.000 2.377 42 Y HA 0.321 4.871 4.550 0.000 0.000 0.339 42 Y C 0.090 175.953 175.900 -0.062 0.000 1.011 42 Y CA -0.979 57.056 58.100 -0.108 0.000 1.093 42 Y CB 1.227 39.512 38.460 -0.291 0.000 1.201 42 Y HN 0.249 nan 8.280 nan 0.000 0.455 43 L N 3.820 125.132 121.223 0.149 0.000 2.260 43 L HA 0.641 4.981 4.340 0.000 0.000 0.289 43 L C 0.208 177.167 176.870 0.149 0.000 1.057 43 L CA -0.592 54.314 54.840 0.109 0.000 0.811 43 L CB 0.586 42.700 42.059 0.092 0.000 1.184 43 L HN 0.760 nan 8.230 nan 0.000 0.429 44 A N 2.410 125.287 122.820 0.096 0.000 2.269 44 A HA 0.447 4.767 4.320 0.000 0.000 0.319 44 A C -0.911 176.738 177.584 0.109 0.000 1.110 44 A CA -0.472 51.627 52.037 0.103 0.000 0.847 44 A CB 0.656 19.656 19.000 -0.000 0.000 1.161 44 A HN 0.748 nan 8.150 nan 0.000 0.497 45 H N 0.485 119.564 119.070 0.014 0.000 2.640 45 H HA 0.431 4.987 4.556 0.000 0.000 0.297 45 H C -1.259 174.062 175.328 -0.012 0.000 1.073 45 H CA -0.273 55.781 56.048 0.009 0.000 1.305 45 H CB 0.758 30.530 29.762 0.017 0.000 1.404 45 H HN 0.492 nan 8.280 nan 0.000 0.459 46 D N 7.254 127.437 120.400 -0.361 0.000 2.493 46 D HA 0.148 4.788 4.640 0.000 0.000 0.235 46 D C -1.792 174.286 176.300 -0.370 0.000 1.117 46 D CA -2.510 51.346 54.000 -0.239 0.000 0.930 46 D CB 1.206 41.979 40.800 -0.045 0.000 1.010 46 D HN 0.424 nan 8.370 nan 0.000 0.514 47 P HA -0.085 nan 4.420 nan 0.000 0.228 47 P C 0.304 177.560 177.300 -0.073 0.000 1.151 47 P CA 0.830 63.763 63.100 -0.279 0.000 0.770 47 P CB 0.535 32.207 31.700 -0.045 0.000 0.786 48 E N -0.618 119.568 120.200 -0.025 0.000 2.583 48 E HA 0.052 4.402 4.350 0.000 0.000 0.213 48 E C -0.126 176.480 176.600 0.009 0.000 0.989 48 E CA -0.344 56.059 56.400 0.006 0.000 0.991 48 E CB 0.164 29.876 29.700 0.020 0.000 1.040 48 E HN 0.013 nan 8.360 nan 0.000 0.481 49 E N 1.261 121.471 120.200 0.015 0.000 2.328 49 E HA -0.238 4.112 4.350 0.000 0.000 0.233 49 E C 0.424 177.038 176.600 0.023 0.000 1.219 49 E CA 1.049 57.466 56.400 0.027 0.000 0.717 49 E CB -1.053 28.652 29.700 0.009 0.000 1.210 49 E HN 0.546 nan 8.360 nan 0.000 0.381 50 K N -1.302 119.119 120.400 0.034 0.000 2.372 50 K HA 0.096 4.416 4.320 0.000 0.000 0.200 50 K C -0.021 176.403 176.600 -0.292 0.000 1.022 50 K CA -0.012 56.204 56.287 -0.119 0.000 1.125 50 K CB 0.399 32.789 32.500 -0.183 0.000 0.855 50 K HN -0.005 nan 8.250 nan 0.000 0.524 51 Y N 3.112 123.398 120.300 -0.023 0.000 2.328 51 Y HA 0.236 4.786 4.550 0.000 0.000 0.333 51 Y C 0.041 175.932 175.900 -0.014 0.000 0.958 51 Y CA -1.177 56.912 58.100 -0.018 0.000 1.167 51 Y CB 1.403 39.852 38.460 -0.020 0.000 1.151 51 Y HN -0.015 nan 8.280 nan 0.000 0.470 52 K N 2.751 123.199 120.400 0.080 0.000 2.240 52 K HA 0.524 4.844 4.320 0.000 0.000 0.237 52 K C -0.682 175.955 176.600 0.062 0.000 1.027 52 K CA -0.901 55.418 56.287 0.054 0.000 0.937 52 K CB 1.415 33.925 32.500 0.017 0.000 1.171 52 K HN 0.690 nan 8.250 nan 0.000 0.479 53 L N 0.433 121.682 121.223 0.043 0.000 2.455 53 L HA 0.169 4.509 4.340 0.000 0.000 0.272 53 L C 0.851 177.742 176.870 0.034 0.000 1.174 53 L CA 1.712 56.576 54.840 0.039 0.000 0.869 53 L CB 0.174 42.255 42.059 0.036 0.000 1.130 53 L HN 1.110 nan 8.230 nan 0.000 0.474 54 G N 2.424 111.243 108.800 0.032 0.000 2.238 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 54 G C -0.105 174.814 174.900 0.031 0.000 0.996 54 G CA 0.045 45.162 45.100 0.028 0.000 0.632 54 G HN 0.669 nan 8.290 nan 0.000 0.503 55 D N 0.456 120.885 120.400 0.048 0.000 2.382 55 D HA 0.468 5.109 4.640 0.000 0.000 0.245 55 D C 0.353 176.685 176.300 0.054 0.000 1.120 55 D CA 0.018 54.057 54.000 0.065 0.000 0.890 55 D CB 1.929 42.805 40.800 0.126 0.000 1.201 55 D HN 0.184 nan 8.370 nan 0.000 0.433 56 V N 3.177 123.118 119.914 0.046 0.000 2.333 56 V HA 0.347 4.467 4.120 0.000 0.000 0.274 56 V C 0.397 176.511 176.094 0.034 0.000 1.028 56 V CA -0.525 61.789 62.300 0.025 0.000 0.851 56 V CB 0.683 32.515 31.823 0.015 0.000 1.000 56 V HN 0.448 nan 8.190 nan 0.000 0.456 57 V N 2.303 122.224 119.914 0.010 0.000 3.204 57 V HA 0.745 4.865 4.120 0.000 0.000 0.316 57 V C -0.511 175.554 176.094 -0.048 0.000 1.160 57 V CA -0.948 61.350 62.300 -0.003 0.000 1.044 57 V CB 2.333 34.126 31.823 -0.051 0.000 1.136 57 V HN 0.744 nan 8.190 nan 0.000 0.455 58 E N 1.645 121.812 120.200 -0.054 0.000 2.176 58 E HA 0.564 4.914 4.350 0.000 0.000 0.267 58 E C -1.199 175.349 176.600 -0.088 0.000 0.893 58 E CA -0.757 55.603 56.400 -0.067 0.000 0.761 58 E CB 2.156 31.838 29.700 -0.031 0.000 1.133 58 E HN 0.596 nan 8.360 nan 0.000 0.409 59 I N 2.156 122.653 120.570 -0.121 0.000 2.577 59 I HA 0.509 4.679 4.170 0.000 0.000 0.305 59 I C 0.143 176.294 176.117 0.058 0.000 0.986 59 I CA -0.955 60.301 61.300 -0.073 0.000 1.189 59 I CB 0.987 38.842 38.000 -0.241 0.000 1.355 59 I HN 0.593 nan 8.210 nan 0.000 0.476 60 I N 2.564 123.257 120.570 0.205 0.000 2.478 60 I HA 0.249 4.419 4.170 0.000 0.000 0.287 60 I C 0.322 176.534 176.117 0.159 0.000 1.042 60 I CA -0.546 60.866 61.300 0.187 0.000 1.067 60 I CB 1.538 39.575 38.000 0.062 0.000 1.233 60 I HN 0.775 nan 8.210 nan 0.000 0.431 61 E N 5.362 125.585 120.200 0.038 0.000 3.025 61 E HA -0.036 4.314 4.350 0.000 0.000 0.248 61 E C -1.023 175.355 176.600 -0.371 0.000 0.938 61 E CA 0.663 56.724 56.400 -0.567 0.000 0.958 61 E CB 0.479 30.011 29.700 -0.278 0.000 0.898 61 E HN 0.628 nan 8.360 nan 0.000 0.537 62 S N 3.747 119.169 115.700 -0.463 0.000 2.745 62 S HA 0.420 4.890 4.470 0.000 0.000 0.306 62 S C -0.613 173.858 174.600 -0.216 0.000 1.137 62 S CA -0.985 57.074 58.200 -0.236 0.000 0.900 62 S CB 1.397 64.514 63.200 -0.138 0.000 1.176 62 S HN 0.590 nan 8.310 nan 0.000 0.520 63 R N 1.398 121.813 120.500 -0.142 0.000 2.490 63 R HA 0.243 4.583 4.340 0.000 0.000 0.280 63 R C -2.783 173.445 176.300 -0.119 0.000 1.077 63 R CA -1.302 54.727 56.100 -0.118 0.000 1.065 63 R CB -0.280 29.966 30.300 -0.090 0.000 1.003 63 R HN 0.258 nan 8.270 nan 0.000 0.470 64 P HA -0.050 nan 4.420 nan 0.000 0.260 64 P C -0.050 177.197 177.300 -0.089 0.000 1.172 64 P CA 0.603 63.654 63.100 -0.082 0.000 0.760 64 P CB 0.291 31.955 31.700 -0.060 0.000 0.773 65 I N 0.828 121.344 120.570 -0.089 0.000 4.187 65 I HA 0.076 4.246 4.170 0.000 0.000 0.326 65 I C 0.658 176.739 176.117 -0.060 0.000 1.302 65 I CA 0.352 61.578 61.300 -0.123 0.000 1.196 65 I CB 0.246 38.123 38.000 -0.206 0.000 1.095 65 I HN 0.439 nan 8.210 nan 0.000 0.411 66 S N -0.474 115.210 115.700 -0.026 0.000 2.701 66 S HA 0.204 4.674 4.470 0.000 0.000 0.267 66 S C -0.766 173.839 174.600 0.008 0.000 1.034 66 S CA -1.086 57.113 58.200 -0.003 0.000 0.867 66 S CB 1.411 64.620 63.200 0.016 0.000 1.123 66 S HN 0.070 nan 8.310 nan 0.000 0.470 67 K N 0.441 120.848 120.400 0.012 0.000 2.402 67 K HA 0.143 4.463 4.320 0.000 0.000 0.265 67 K C 0.979 177.597 176.600 0.031 0.000 0.978 67 K CA 0.710 57.007 56.287 0.016 0.000 0.913 67 K CB 0.092 32.601 32.500 0.015 0.000 0.954 67 K HN 0.715 nan 8.250 nan 0.000 0.511 68 R N 0.000 120.523 120.500 0.037 0.000 1.760 68 R HA -0.272 4.068 4.340 0.000 0.000 0.091 68 R C -0.301 176.057 176.300 0.097 0.000 0.933 68 R CA 2.268 58.404 56.100 0.059 0.000 1.912 68 R CB -1.387 28.942 30.300 0.048 0.000 0.561 68 R HN 0.634 nan 8.270 nan 0.000 0.695 69 K N 2.042 122.494 120.400 0.086 0.000 2.307 69 K HA 0.071 4.391 4.320 0.000 0.000 0.285 69 K C 0.589 177.236 176.600 0.079 0.000 1.073 69 K CA 0.399 56.753 56.287 0.111 0.000 0.996 69 K CB 0.374 32.928 32.500 0.089 0.000 0.994 69 K HN 0.101 nan 8.250 nan 0.000 0.452 70 R N 2.242 122.823 120.500 0.136 0.000 2.616 70 R HA 0.282 4.622 4.340 0.000 0.000 0.427 70 R C -1.255 174.865 176.300 -0.298 0.000 1.030 70 R CA -0.120 55.945 56.100 -0.058 0.000 1.133 70 R CB 0.399 30.655 30.300 -0.072 0.000 1.444 70 R HN 0.364 nan 8.270 nan 0.000 0.578 71 F N -1.077 118.884 119.950 0.019 0.000 2.631 71 F HA 0.557 5.084 4.527 0.000 0.000 0.308 71 F C 0.079 175.883 175.800 0.007 0.000 1.097 71 F CA -0.870 57.124 58.000 -0.009 0.000 0.952 71 F CB 1.822 40.800 39.000 -0.036 0.000 1.307 71 F HN -0.337 nan 8.300 nan 0.000 0.450 72 R N 0.493 121.105 120.500 0.187 0.000 2.854 72 R HA 0.746 5.086 4.340 0.000 0.000 0.271 72 R C -1.618 174.702 176.300 0.033 0.000 0.994 72 R CA -1.237 54.934 56.100 0.117 0.000 0.945 72 R CB 2.407 32.763 30.300 0.094 0.000 1.194 72 R HN 0.357 nan 8.270 nan 0.000 0.476 73 V N 3.989 123.854 119.914 -0.080 0.000 2.439 73 V HA -0.017 4.103 4.120 0.000 0.000 0.271 73 V C 1.424 177.444 176.094 -0.123 0.000 1.040 73 V CA -0.026 62.127 62.300 -0.245 0.000 1.002 73 V CB 0.723 32.123 31.823 -0.706 0.000 1.000 73 V HN 0.649 nan 8.190 nan 0.000 0.477 74 L N 5.587 126.770 121.223 -0.067 0.000 1.971 74 L HA 0.185 4.525 4.340 0.000 0.000 0.208 74 L C 1.139 178.036 176.870 0.044 0.000 1.083 74 L CA 1.794 56.634 54.840 0.001 0.000 0.753 74 L CB -0.065 41.997 42.059 0.006 0.000 0.893 74 L HN 0.912 nan 8.230 nan 0.000 0.436 75 R N -0.857 119.676 120.500 0.056 0.000 2.764 75 R HA 0.455 4.795 4.340 0.000 0.000 0.270 75 R C -1.303 175.096 176.300 0.166 0.000 1.014 75 R CA -0.897 55.282 56.100 0.132 0.000 0.904 75 R CB 1.203 31.552 30.300 0.080 0.000 1.236 75 R HN 0.033 nan 8.270 nan 0.000 0.466 76 L N 2.003 123.363 121.223 0.228 0.000 2.305 76 L HA 0.300 4.640 4.340 0.000 0.000 0.281 76 L C -0.012 176.914 176.870 0.093 0.000 1.085 76 L CA 0.011 54.975 54.840 0.207 0.000 0.813 76 L CB 1.736 43.897 42.059 0.170 0.000 1.157 76 L HN 0.689 nan 8.230 nan 0.000 0.436 77 V N 3.519 123.475 119.914 0.070 0.000 2.450 77 V HA 0.162 4.282 4.120 0.000 0.000 0.222 77 V C 0.603 176.716 176.094 0.031 0.000 1.102 77 V CA 0.896 63.219 62.300 0.039 0.000 1.102 77 V CB -0.274 31.565 31.823 0.026 0.000 0.715 77 V HN 0.948 nan 8.190 nan 0.000 0.491 78 E N -0.411 119.806 120.200 0.028 0.000 2.281 78 E HA 0.604 4.954 4.350 0.000 0.000 0.262 78 E C -0.995 175.620 176.600 0.024 0.000 0.933 78 E CA -0.540 55.873 56.400 0.020 0.000 0.809 78 E CB 2.025 31.733 29.700 0.014 0.000 1.242 78 E HN 0.175 nan 8.360 nan 0.000 0.418 79 S N -0.006 115.703 115.700 0.015 0.000 2.532 79 S HA 0.614 5.084 4.470 0.000 0.000 0.299 79 S C 0.035 174.641 174.600 0.011 0.000 1.105 79 S CA 0.255 58.464 58.200 0.014 0.000 1.018 79 S CB 0.966 64.167 63.200 0.001 0.000 1.021 79 S HN 1.175 nan 8.310 nan 0.000 0.483 80 G N 3.932 112.740 108.800 0.014 0.000 2.226 80 G HA2 -0.113 3.848 3.960 0.000 0.000 0.176 80 G HA3 -0.113 3.848 3.960 0.000 0.000 0.176 80 G C -0.110 174.798 174.900 0.013 0.000 1.042 80 G CA -0.639 44.468 45.100 0.012 0.000 0.732 80 G HN 0.564 nan 8.290 nan 0.000 0.494 81 R N 0.528 121.038 120.500 0.016 0.000 4.141 81 R HA 0.312 4.652 4.340 0.000 0.000 0.281 81 R C 1.881 178.193 176.300 0.020 0.000 1.608 81 R CA -0.803 55.307 56.100 0.016 0.000 1.426 81 R CB -0.181 30.128 30.300 0.015 0.000 1.432 81 R HN 0.384 nan 8.270 nan 0.000 0.708 82 M N 0.717 120.329 119.600 0.020 0.000 2.629 82 M HA -0.144 4.336 4.480 0.000 0.000 0.257 82 M C 1.170 177.486 176.300 0.026 0.000 1.071 82 M CA 1.202 56.517 55.300 0.024 0.000 1.077 82 M CB -0.570 32.042 32.600 0.020 0.000 1.423 82 M HN 0.249 nan 8.290 nan 0.000 0.508 83 D N 0.020 120.433 120.400 0.021 0.000 2.149 83 D HA -0.136 4.504 4.640 0.000 0.000 0.201 83 D C 2.010 178.326 176.300 0.027 0.000 0.972 83 D CA 0.932 54.943 54.000 0.019 0.000 0.835 83 D CB -0.594 40.214 40.800 0.014 0.000 0.966 83 D HN 0.362 nan 8.370 nan 0.000 0.476 84 L N 0.601 121.842 121.223 0.030 0.000 2.095 84 L HA -0.069 4.271 4.340 0.000 0.000 0.204 84 L C 2.845 179.754 176.870 0.065 0.000 1.080 84 L CA 0.366 55.229 54.840 0.038 0.000 0.759 84 L CB -0.315 41.759 42.059 0.026 0.000 0.914 84 L HN -0.104 nan 8.230 nan 0.000 0.439 85 V N -0.094 119.857 119.914 0.062 0.000 2.453 85 V HA -0.257 3.863 4.120 0.000 0.000 0.252 85 V C 2.588 178.755 176.094 0.121 0.000 1.068 85 V CA 1.562 63.922 62.300 0.100 0.000 1.070 85 V CB -0.436 31.431 31.823 0.073 0.000 0.664 85 V HN 0.426 nan 8.190 nan 0.000 0.461 86 E N -0.008 120.234 120.200 0.069 0.000 2.046 86 E HA -0.147 4.203 4.350 0.000 0.000 0.190 86 E C 2.317 178.938 176.600 0.035 0.000 0.982 86 E CA 0.798 57.222 56.400 0.040 0.000 0.800 86 E CB -0.275 29.437 29.700 0.020 0.000 0.756 86 E HN 0.461 nan 8.360 nan 0.000 0.449 87 K N 0.445 120.874 120.400 0.048 0.000 2.160 87 K HA -0.195 4.125 4.320 0.000 0.000 0.206 87 K C 2.125 178.762 176.600 0.063 0.000 1.047 87 K CA 1.040 57.351 56.287 0.040 0.000 0.930 87 K CB -0.731 31.798 32.500 0.048 0.000 0.720 87 K HN 0.263 nan 8.250 nan 0.000 0.450 88 Y N 1.461 121.747 120.300 -0.024 0.000 2.138 88 Y HA -0.060 4.491 4.550 0.000 0.000 0.286 88 Y C 2.170 178.042 175.900 -0.047 0.000 1.115 88 Y CA 1.046 59.130 58.100 -0.026 0.000 1.105 88 Y CB -0.601 37.854 38.460 -0.007 0.000 1.004 88 Y HN -0.153 nan 8.280 nan 0.000 0.494 89 L N 0.019 121.141 121.223 -0.168 0.000 1.978 89 L HA -0.324 4.016 4.340 0.000 0.000 0.218 89 L C 2.458 179.162 176.870 -0.276 0.000 1.075 89 L CA 1.687 56.359 54.840 -0.279 0.000 0.767 89 L CB -0.925 41.097 42.059 -0.061 0.000 0.890 89 L HN 0.338 nan 8.230 nan 0.000 0.434 90 I N -0.225 120.247 120.570 -0.164 0.000 2.194 90 I HA -0.330 3.840 4.170 0.000 0.000 0.246 90 I C 2.721 178.698 176.117 -0.234 0.000 1.093 90 I CA 1.558 62.764 61.300 -0.156 0.000 1.355 90 I CB -1.184 36.761 38.000 -0.092 0.000 1.046 90 I HN 0.381 nan 8.210 nan 0.000 0.413 91 R N 0.882 121.231 120.500 -0.252 0.000 2.083 91 R HA -0.204 4.136 4.340 0.000 0.000 0.237 91 R C 2.509 178.452 176.300 -0.596 0.000 1.137 91 R CA 1.747 57.660 56.100 -0.311 0.000 0.951 91 R CB -0.252 29.929 30.300 -0.199 0.000 0.851 91 R HN 0.219 nan 8.270 nan 0.000 0.434 92 R N 0.108 120.210 120.500 -0.663 0.000 2.148 92 R HA -0.116 4.224 4.340 0.000 0.000 0.227 92 R C 2.203 178.125 176.300 -0.630 0.000 1.103 92 R CA 1.521 57.129 56.100 -0.820 0.000 0.983 92 R CB -0.057 29.863 30.300 -0.633 0.000 0.874 92 R HN 0.364 nan 8.270 nan 0.000 0.451 93 Q N 0.009 119.568 119.800 -0.402 0.000 2.245 93 Q HA -0.067 4.274 4.340 0.000 0.000 0.201 93 Q C 0.899 176.775 176.000 -0.207 0.000 0.955 93 Q CA 0.846 56.515 55.803 -0.224 0.000 0.870 93 Q CB 0.190 28.836 28.738 -0.153 0.000 0.945 93 Q HN 0.402 nan 8.270 nan 0.000 0.461 94 N N -0.057 118.462 118.700 -0.301 0.000 2.573 94 N HA -0.137 4.603 4.740 0.000 0.000 0.187 94 N C 0.970 176.426 175.510 -0.091 0.000 1.107 94 N CA 0.691 53.627 53.050 -0.191 0.000 0.918 94 N CB -0.106 38.267 38.487 -0.190 0.000 0.966 94 N HN 0.337 nan 8.380 nan 0.000 0.448 95 Y N 1.770 122.044 120.300 -0.044 0.000 2.145 95 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 95 Y C 2.163 178.048 175.900 -0.025 0.000 1.145 95 Y CA 0.529 58.609 58.100 -0.033 0.000 1.148 95 Y CB -0.755 37.683 38.460 -0.037 0.000 0.981 95 Y HN 0.156 nan 8.280 nan 0.000 0.507 96 E N -0.380 119.903 120.200 0.138 0.000 2.301 96 E HA -0.202 4.148 4.350 0.000 0.000 0.202 96 E C 1.825 178.454 176.600 0.049 0.000 1.017 96 E CA 1.518 57.960 56.400 0.071 0.000 0.831 96 E CB -0.266 29.456 29.700 0.037 0.000 0.742 96 E HN 0.366 nan 8.360 nan 0.000 0.491 97 S N 0.106 115.834 115.700 0.047 0.000 2.558 97 S HA 0.044 4.514 4.470 0.000 0.000 0.217 97 S C 1.022 175.644 174.600 0.037 0.000 0.975 97 S CA 0.340 58.557 58.200 0.030 0.000 0.912 97 S CB 0.259 63.467 63.200 0.012 0.000 0.776 97 S HN 0.082 nan 8.310 nan 0.000 0.526 98 L N 1.363 122.621 121.223 0.058 0.000 2.857 98 L HA 0.340 4.680 4.340 0.000 0.000 0.249 98 L C 0.979 177.868 176.870 0.031 0.000 1.172 98 L CA -0.075 54.795 54.840 0.049 0.000 0.980 98 L CB -0.309 41.795 42.059 0.076 0.000 1.299 98 L HN 0.147 nan 8.230 nan 0.000 0.535 99 S N -0.959 114.756 115.700 0.026 0.000 2.647 99 S HA 0.795 5.265 4.470 0.000 0.000 0.284 99 S C -0.012 174.593 174.600 0.008 0.000 1.134 99 S CA -0.681 57.526 58.200 0.012 0.000 1.027 99 S CB 1.494 64.701 63.200 0.010 0.000 1.180 99 S HN 0.175 nan 8.310 nan 0.000 0.521 100 K N 0.000 120.402 120.400 0.004 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.289 56.287 0.003 0.000 0.838 100 K CB 0.000 32.501 32.500 0.001 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543