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 2flh_1_D DATA FIRST_RESID 2 DATA SEQUENCE VKEFNTQTEL SVRLEALWAV LSKDFITVVP KVLPHIVKDV QLIEGDGGVG DATA SEQUENCE TILIFNFLPE VSPSYQREEI TEFDESSHEI GLQVIEGGYL SQGLSYYKTT DATA SEQUENCE FKLSEIEEDK TLVNVKISYD HDSDIEEKVT PTKTSQSTLM YLRRLERYLS DATA SEQUENCE NGS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.938 176.094 -0.260 0.000 1.182 2 V CA 0.000 62.143 62.300 -0.261 0.000 1.235 2 V CB 0.000 31.628 31.823 -0.325 0.000 1.184 3 K N 2.114 122.265 120.400 -0.415 0.000 2.295 3 K HA 0.821 5.141 4.320 0.000 0.000 0.239 3 K C -0.806 175.636 176.600 -0.263 0.000 0.991 3 K CA -0.789 55.252 56.287 -0.409 0.000 0.845 3 K CB 2.656 34.747 32.500 -0.681 0.000 1.197 3 K HN 0.726 nan 8.250 nan 0.000 0.441 4 E N 1.241 121.429 120.200 -0.020 0.000 2.248 4 E HA 0.348 4.698 4.350 0.000 0.000 0.267 4 E C -1.786 174.983 176.600 0.283 0.000 0.877 4 E CA -0.724 55.755 56.400 0.132 0.000 0.759 4 E CB 1.180 30.905 29.700 0.042 0.000 1.182 4 E HN 0.361 nan 8.360 nan 0.000 0.418 5 F N 4.096 124.142 119.950 0.161 0.000 2.493 5 F HA 0.492 5.019 4.527 0.000 0.000 0.329 5 F C -1.000 174.813 175.800 0.021 0.000 1.126 5 F CA -0.605 57.448 58.000 0.089 0.000 0.937 5 F CB 1.088 40.120 39.000 0.054 0.000 1.146 5 F HN 0.315 nan 8.300 nan 0.000 0.442 6 N N 4.069 122.542 118.700 -0.379 0.000 2.284 6 N HA 0.448 5.188 4.740 0.000 0.000 0.300 6 N C -0.979 174.336 175.510 -0.326 0.000 1.047 6 N CA -0.280 52.639 53.050 -0.217 0.000 0.821 6 N CB 2.342 40.740 38.487 -0.148 0.000 1.337 6 N HN 0.716 nan 8.380 nan 0.000 0.482 7 T N -0.011 114.487 114.554 -0.093 0.000 2.645 7 T HA 0.432 4.782 4.350 0.000 0.000 0.300 7 T C -1.969 172.744 174.700 0.022 0.000 1.210 7 T CA -0.376 61.703 62.100 -0.036 0.000 1.034 7 T CB 1.434 70.348 68.868 0.077 0.000 1.537 7 T HN 0.573 nan 8.240 nan 0.000 0.492 8 Q N 0.289 120.115 119.800 0.044 0.000 2.756 8 Q HA 0.579 4.919 4.340 0.000 0.000 0.295 8 Q C -1.646 174.393 176.000 0.065 0.000 0.903 8 Q CA -0.741 55.096 55.803 0.057 0.000 0.768 8 Q CB 1.267 30.026 28.738 0.035 0.000 1.472 8 Q HN 0.712 nan 8.270 nan 0.000 0.416 9 T N -0.520 114.076 114.554 0.070 0.000 2.868 9 T HA 0.475 4.825 4.350 0.000 0.000 0.306 9 T C -1.650 173.079 174.700 0.049 0.000 1.224 9 T CA -0.389 61.747 62.100 0.059 0.000 1.012 9 T CB 1.664 70.575 68.868 0.070 0.000 1.221 9 T HN 0.514 nan 8.240 nan 0.000 0.499 10 E N 2.663 122.885 120.200 0.036 0.000 2.151 10 E HA 0.517 4.867 4.350 0.000 0.000 0.275 10 E C -0.763 175.851 176.600 0.024 0.000 0.936 10 E CA -0.627 55.789 56.400 0.027 0.000 0.777 10 E CB 1.720 31.432 29.700 0.019 0.000 1.108 10 E HN 0.422 nan 8.360 nan 0.000 0.401 11 L N 1.761 122.997 121.223 0.020 0.000 2.329 11 L HA 0.316 4.656 4.340 0.000 0.000 0.279 11 L C 0.274 177.150 176.870 0.010 0.000 1.014 11 L CA -0.783 54.066 54.840 0.015 0.000 0.814 11 L CB 1.793 43.860 42.059 0.012 0.000 1.257 11 L HN 0.453 nan 8.230 nan 0.000 0.424 12 S N 2.683 118.388 115.700 0.009 0.000 4.069 12 S HA 0.287 4.758 4.470 0.000 0.000 0.192 12 S C -0.115 174.488 174.600 0.006 0.000 1.441 12 S CA -0.463 57.740 58.200 0.006 0.000 0.994 12 S CB -0.706 62.498 63.200 0.006 0.000 1.456 12 S HN 0.422 nan 8.310 nan 0.000 0.458 13 V N -1.208 118.709 119.914 0.005 0.000 3.087 13 V HA 0.590 4.710 4.120 0.000 0.000 0.306 13 V C -0.565 175.531 176.094 0.003 0.000 1.187 13 V CA -1.705 60.599 62.300 0.007 0.000 0.999 13 V CB 1.505 33.335 31.823 0.012 0.000 1.049 13 V HN 0.342 nan 8.190 nan 0.000 0.431 14 R N 1.771 122.273 120.500 0.004 0.000 2.543 14 R HA 0.355 4.695 4.340 0.000 0.000 0.277 14 R C 1.137 177.434 176.300 -0.004 0.000 1.074 14 R CA -0.184 55.915 56.100 -0.002 0.000 1.076 14 R CB 1.067 31.369 30.300 0.003 0.000 0.993 14 R HN 0.896 nan 8.270 nan 0.000 0.459 15 L N 2.453 123.655 121.223 -0.034 0.000 2.043 15 L HA -0.253 4.087 4.340 0.000 0.000 0.212 15 L C 1.840 178.700 176.870 -0.017 0.000 1.075 15 L CA 1.903 56.700 54.840 -0.072 0.000 0.752 15 L CB -0.067 41.877 42.059 -0.192 0.000 0.891 15 L HN 0.685 nan 8.230 nan 0.000 0.432 16 E N -0.582 119.624 120.200 0.009 0.000 2.107 16 E HA -0.179 4.171 4.350 0.000 0.000 0.191 16 E C 2.199 178.874 176.600 0.126 0.000 0.982 16 E CA 0.949 57.406 56.400 0.096 0.000 0.809 16 E CB -0.193 29.555 29.700 0.081 0.000 0.756 16 E HN 0.681 nan 8.360 nan 0.000 0.459 17 A N 0.955 123.820 122.820 0.076 0.000 1.902 17 A HA -0.164 4.156 4.320 0.000 0.000 0.217 17 A C 2.120 179.746 177.584 0.071 0.000 1.181 17 A CA 1.009 53.086 52.037 0.066 0.000 0.623 17 A CB -0.463 18.563 19.000 0.045 0.000 0.818 17 A HN 0.237 nan 8.150 nan 0.000 0.443 18 L N -1.012 120.253 121.223 0.071 0.000 2.056 18 L HA -0.084 4.257 4.340 0.000 0.000 0.207 18 L C 2.269 179.205 176.870 0.109 0.000 1.078 18 L CA 1.897 56.774 54.840 0.062 0.000 0.749 18 L CB -0.667 41.419 42.059 0.045 0.000 0.901 18 L HN 0.699 nan 8.230 nan 0.000 0.433 19 W N 0.342 121.621 121.300 -0.036 0.000 2.363 19 W HA -0.248 4.412 4.660 0.000 0.000 0.296 19 W C 2.088 178.633 176.519 0.043 0.000 1.212 19 W CA 1.690 59.035 57.345 -0.001 0.000 1.260 19 W CB -0.130 29.339 29.460 0.017 0.000 1.131 19 W HN 0.358 nan 8.180 nan 0.000 0.530 20 A N 1.019 123.846 122.820 0.012 0.000 1.865 20 A HA -0.254 4.066 4.320 0.000 0.000 0.217 20 A C 2.138 179.655 177.584 -0.111 0.000 1.191 20 A CA 3.246 55.233 52.037 -0.083 0.000 0.623 20 A CB -1.441 17.569 19.000 0.016 0.000 0.826 20 A HN 0.360 nan 8.150 nan 0.000 0.444 21 V N -2.163 117.722 119.914 -0.049 0.000 2.358 21 V HA -0.155 3.965 4.120 0.000 0.000 0.246 21 V C 2.335 178.412 176.094 -0.029 0.000 1.047 21 V CA 1.915 64.192 62.300 -0.039 0.000 1.035 21 V CB -1.110 30.710 31.823 -0.006 0.000 0.658 21 V HN 0.347 nan 8.190 nan 0.000 0.452 22 L N 2.178 123.355 121.223 -0.077 0.000 2.017 22 L HA -0.087 4.253 4.340 0.000 0.000 0.208 22 L C 2.629 179.474 176.870 -0.043 0.000 1.073 22 L CA 2.688 57.475 54.840 -0.089 0.000 0.745 22 L CB -0.602 41.353 42.059 -0.174 0.000 0.894 22 L HN 0.674 nan 8.230 nan 0.000 0.432 23 S N -2.667 112.848 115.700 -0.309 0.000 2.503 23 S HA 0.093 4.563 4.470 0.000 0.000 0.215 23 S C 1.537 176.173 174.600 0.059 0.000 1.003 23 S CA 0.198 58.201 58.200 -0.330 0.000 0.910 23 S CB 0.052 62.355 63.200 -1.495 0.000 0.790 23 S HN 0.560 nan 8.310 nan 0.000 0.514 24 K N 0.146 120.460 120.400 -0.143 0.000 2.493 24 K HA 0.281 4.601 4.320 0.000 0.000 0.201 24 K C -0.044 176.234 176.600 -0.537 0.000 1.355 24 K CA 0.310 56.438 56.287 -0.265 0.000 0.953 24 K CB 0.325 32.730 32.500 -0.160 0.000 1.316 24 K HN 0.084 nan 8.250 nan 0.000 0.522 25 D N 1.037 121.206 120.400 -0.386 0.000 2.424 25 D HA 0.071 4.711 4.640 0.000 0.000 0.220 25 D C 0.938 177.053 176.300 -0.308 0.000 1.150 25 D CA -0.105 53.700 54.000 -0.325 0.000 0.831 25 D CB 0.084 40.799 40.800 -0.140 0.000 0.981 25 D HN 0.148 nan 8.370 nan 0.000 0.500 26 F N -0.352 119.579 119.950 -0.032 0.000 2.365 26 F HA -0.038 4.489 4.527 0.000 0.000 0.300 26 F C 1.774 177.557 175.800 -0.028 0.000 1.090 26 F CA 0.265 58.265 58.000 -0.001 0.000 1.408 26 F CB -0.702 38.330 39.000 0.053 0.000 1.060 26 F HN -0.105 nan 8.300 nan 0.000 0.534 27 I N 1.059 121.561 120.570 -0.114 0.000 2.226 27 I HA -0.220 3.950 4.170 0.000 0.000 0.245 27 I C 2.165 178.266 176.117 -0.027 0.000 1.100 27 I CA 1.686 62.982 61.300 -0.005 0.000 1.374 27 I CB -1.582 36.354 38.000 -0.107 0.000 1.057 27 I HN 0.272 nan 8.210 nan 0.000 0.413 28 T N 0.370 114.888 114.554 -0.060 0.000 2.937 28 T HA 0.013 4.363 4.350 0.000 0.000 0.260 28 T C 2.105 176.786 174.700 -0.031 0.000 1.051 28 T CA 0.689 62.768 62.100 -0.035 0.000 1.141 28 T CB -0.031 68.816 68.868 -0.035 0.000 0.879 28 T HN 0.077 nan 8.240 nan 0.000 0.459 29 V N 1.203 121.082 119.914 -0.059 0.000 2.488 29 V HA -0.059 4.061 4.120 0.000 0.000 0.246 29 V C 2.625 178.670 176.094 -0.082 0.000 1.046 29 V CA 0.837 63.027 62.300 -0.183 0.000 1.053 29 V CB -0.499 31.157 31.823 -0.280 0.000 0.679 29 V HN 0.269 nan 8.190 nan 0.000 0.458 30 V N 0.684 120.643 119.914 0.076 0.000 2.282 30 V HA -0.182 3.938 4.120 0.000 0.000 0.249 30 V C 0.058 176.207 176.094 0.092 0.000 1.057 30 V CA 2.669 65.055 62.300 0.143 0.000 1.032 30 V CB -1.760 30.195 31.823 0.220 0.000 0.645 30 V HN 0.514 nan 8.190 nan 0.000 0.447 31 P HA -0.095 nan 4.420 nan 0.000 0.220 31 P C 1.492 178.828 177.300 0.061 0.000 1.148 31 P CA 1.051 64.187 63.100 0.060 0.000 0.803 31 P CB -0.035 31.689 31.700 0.040 0.000 0.782 32 K N -0.405 120.016 120.400 0.035 0.000 2.155 32 K HA -0.001 4.319 4.320 0.000 0.000 0.203 32 K C 1.771 178.426 176.600 0.092 0.000 1.052 32 K CA 1.270 57.595 56.287 0.064 0.000 0.948 32 K CB -0.887 31.650 32.500 0.063 0.000 0.728 32 K HN 0.211 nan 8.250 nan 0.000 0.448 33 V N -2.382 117.564 119.914 0.055 0.000 3.644 33 V HA 0.234 4.354 4.120 0.000 0.000 0.267 33 V C 0.964 177.189 176.094 0.219 0.000 1.277 33 V CA 0.159 62.534 62.300 0.126 0.000 1.096 33 V CB -0.200 31.664 31.823 0.068 0.000 0.828 33 V HN -0.000 nan 8.190 nan 0.000 0.446 34 L N 2.185 123.513 121.223 0.176 0.000 2.935 34 L HA 0.426 4.767 4.340 0.000 0.000 0.243 34 L C -1.624 175.250 176.870 0.006 0.000 1.313 34 L CA -1.033 53.866 54.840 0.099 0.000 0.969 34 L CB 1.004 43.034 42.059 -0.048 0.000 1.320 34 L HN 0.130 nan 8.230 nan 0.000 0.511 35 P HA -0.119 nan 4.420 nan 0.000 0.241 35 P C 0.999 178.376 177.300 0.128 0.000 1.191 35 P CA 1.038 64.218 63.100 0.133 0.000 0.771 35 P CB -0.051 31.741 31.700 0.152 0.000 0.929 36 H N -1.638 117.461 119.070 0.048 0.000 2.548 36 H HA 0.221 4.777 4.556 0.000 0.000 0.265 36 H C 1.312 176.651 175.328 0.020 0.000 0.969 36 H CA 0.205 56.271 56.048 0.031 0.000 1.155 36 H CB -0.114 29.661 29.762 0.021 0.000 1.394 36 H HN 0.144 nan 8.280 nan 0.000 0.570 37 I N 0.429 120.751 120.570 -0.414 0.000 3.878 37 I HA 0.090 4.260 4.170 0.000 0.000 0.273 37 I C 0.185 176.310 176.117 0.014 0.000 1.165 37 I CA 0.118 61.242 61.300 -0.292 0.000 1.360 37 I CB 0.556 38.277 38.000 -0.465 0.000 1.539 37 I HN -0.071 nan 8.210 nan 0.000 0.447 38 V N 3.444 123.384 119.914 0.044 0.000 2.370 38 V HA 0.188 4.308 4.120 0.000 0.000 0.279 38 V C 1.209 177.364 176.094 0.103 0.000 1.029 38 V CA -0.235 62.177 62.300 0.187 0.000 0.870 38 V CB 1.899 33.834 31.823 0.187 0.000 0.984 38 V HN 0.279 nan 8.190 nan 0.000 0.451 39 K N 3.302 123.759 120.400 0.096 0.000 2.044 39 K HA 0.016 4.336 4.320 0.000 0.000 0.204 39 K C 0.129 176.740 176.600 0.020 0.000 1.049 39 K CA 1.619 57.936 56.287 0.049 0.000 0.945 39 K CB 0.385 32.910 32.500 0.041 0.000 0.724 39 K HN 0.991 nan 8.250 nan 0.000 0.440 40 D N -2.042 118.353 120.400 -0.008 0.000 2.671 40 D HA 0.286 4.926 4.640 0.000 0.000 0.273 40 D C -1.459 174.775 176.300 -0.110 0.000 1.264 40 D CA -0.910 53.064 54.000 -0.043 0.000 0.788 40 D CB 1.809 42.577 40.800 -0.052 0.000 1.324 40 D HN -0.146 nan 8.370 nan 0.000 0.424 41 V N -0.026 119.794 119.914 -0.157 0.000 2.588 41 V HA 0.540 4.660 4.120 0.000 0.000 0.304 41 V C -0.858 175.095 176.094 -0.234 0.000 1.042 41 V CA -0.694 61.412 62.300 -0.323 0.000 0.877 41 V CB 1.501 33.074 31.823 -0.416 0.000 0.996 41 V HN 0.537 nan 8.190 nan 0.000 0.425 42 Q N 3.291 122.936 119.800 -0.259 0.000 2.340 42 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 42 Q C -1.024 174.885 176.000 -0.151 0.000 1.031 42 Q CA -0.636 55.066 55.803 -0.167 0.000 0.804 42 Q CB 3.132 31.786 28.738 -0.140 0.000 1.286 42 Q HN 0.694 nan 8.270 nan 0.000 0.448 43 L N 3.878 125.045 121.223 -0.093 0.000 2.281 43 L HA 0.164 4.504 4.340 0.000 0.000 0.285 43 L C 0.109 176.946 176.870 -0.056 0.000 1.074 43 L CA -0.140 54.666 54.840 -0.055 0.000 0.817 43 L CB 0.404 42.450 42.059 -0.022 0.000 1.168 43 L HN 0.755 nan 8.230 nan 0.000 0.434 44 I N 2.673 123.213 120.570 -0.051 0.000 2.810 44 I HA 0.233 4.403 4.170 0.000 0.000 0.262 44 I C 0.594 176.692 176.117 -0.031 0.000 1.131 44 I CA 0.799 62.071 61.300 -0.045 0.000 1.453 44 I CB -0.583 37.390 38.000 -0.045 0.000 1.161 44 I HN 0.550 nan 8.210 nan 0.000 0.444 45 E N -0.122 120.065 120.200 -0.021 0.000 2.433 45 E HA 0.553 4.903 4.350 0.000 0.000 0.278 45 E C -0.212 176.383 176.600 -0.010 0.000 0.976 45 E CA -0.205 56.186 56.400 -0.015 0.000 0.793 45 E CB 2.247 31.942 29.700 -0.009 0.000 1.311 45 E HN 0.152 nan 8.360 nan 0.000 0.460 46 G N 1.191 109.983 108.800 -0.013 0.000 2.757 46 G HA2 -0.176 3.784 3.960 0.000 0.000 0.638 46 G HA3 -0.176 3.784 3.960 0.000 0.000 0.638 46 G C -0.552 174.331 174.900 -0.028 0.000 1.344 46 G CA -0.156 44.934 45.100 -0.017 0.000 0.855 46 G HN 0.541 nan 8.290 nan 0.000 0.537 47 D N 0.698 121.071 120.400 -0.045 0.000 2.440 47 D HA 0.387 5.027 4.640 0.000 0.000 0.216 47 D C 1.752 177.996 176.300 -0.094 0.000 1.150 47 D CA 1.430 55.393 54.000 -0.062 0.000 0.832 47 D CB 0.393 41.156 40.800 -0.062 0.000 0.992 47 D HN 1.866 nan 8.370 nan 0.000 0.502 48 G N 0.489 109.237 108.800 -0.086 0.000 2.232 48 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 48 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 48 G C 0.763 175.469 174.900 -0.323 0.000 0.996 48 G CA -0.000 45.028 45.100 -0.120 0.000 0.626 48 G HN 0.565 nan 8.290 nan 0.000 0.509 49 G N -0.636 107.938 108.800 -0.377 0.000 2.940 49 G HA2 0.623 4.583 3.960 0.000 0.000 0.164 49 G HA3 0.623 4.583 3.960 0.000 0.000 0.164 49 G C 0.265 175.072 174.900 -0.155 0.000 1.326 49 G CA 0.120 44.870 45.100 -0.584 0.000 1.020 49 G HN 0.914 nan 8.290 nan 0.000 0.586 50 V N 0.948 120.847 119.914 -0.024 0.000 2.694 50 V HA 0.370 4.491 4.120 0.000 0.000 0.306 50 V C 1.644 177.756 176.094 0.029 0.000 1.054 50 V CA 2.032 64.372 62.300 0.067 0.000 1.161 50 V CB 0.401 32.282 31.823 0.097 0.000 0.916 50 V HN 1.892 nan 8.190 nan 0.000 0.490 51 G N 3.531 112.358 108.800 0.045 0.000 2.195 51 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 51 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 51 G C 0.322 175.235 174.900 0.022 0.000 0.984 51 G CA 0.072 45.191 45.100 0.031 0.000 0.633 51 G HN 0.776 nan 8.290 nan 0.000 0.525 52 T N 1.638 116.206 114.554 0.024 0.000 2.853 52 T HA 0.496 4.847 4.350 0.000 0.000 0.298 52 T C 0.604 175.321 174.700 0.029 0.000 0.978 52 T CA 0.496 62.612 62.100 0.026 0.000 1.152 52 T CB 0.958 69.857 68.868 0.052 0.000 0.914 52 T HN 0.345 nan 8.240 nan 0.000 0.539 53 I N 4.369 124.948 120.570 0.015 0.000 2.378 53 I HA 0.434 4.604 4.170 0.000 0.000 0.291 53 I C -0.336 175.769 176.117 -0.020 0.000 0.992 53 I CA -0.768 60.536 61.300 0.007 0.000 1.154 53 I CB 1.339 39.343 38.000 0.006 0.000 1.315 53 I HN 0.328 nan 8.210 nan 0.000 0.448 54 L N 6.824 128.026 121.223 -0.036 0.000 2.346 54 L HA 0.618 4.959 4.340 0.000 0.000 0.274 54 L C -0.618 176.173 176.870 -0.133 0.000 1.007 54 L CA -0.728 54.027 54.840 -0.141 0.000 0.818 54 L CB 2.408 44.308 42.059 -0.266 0.000 1.284 54 L HN 0.450 nan 8.230 nan 0.000 0.424 55 I N 2.084 122.521 120.570 -0.222 0.000 2.362 55 I HA 0.305 4.475 4.170 0.000 0.000 0.289 55 I C -0.942 174.973 176.117 -0.336 0.000 0.994 55 I CA -0.286 60.917 61.300 -0.160 0.000 1.158 55 I CB 1.279 39.203 38.000 -0.127 0.000 1.315 55 I HN 0.332 nan 8.210 nan 0.000 0.451 56 F N 4.964 124.779 119.950 -0.225 0.000 2.371 56 F HA 0.318 4.846 4.527 0.000 0.000 0.363 56 F C 0.634 176.076 175.800 -0.596 0.000 1.122 56 F CA -0.505 57.269 58.000 -0.376 0.000 1.129 56 F CB 0.389 39.136 39.000 -0.421 0.000 1.173 56 F HN 0.410 nan 8.300 nan 0.000 0.489 57 N N 3.848 122.371 118.700 -0.296 0.000 2.426 57 N HA 0.291 5.031 4.740 0.000 0.000 0.275 57 N C -0.744 174.626 175.510 -0.232 0.000 1.019 57 N CA -0.253 52.634 53.050 -0.272 0.000 0.941 57 N CB 1.087 39.500 38.487 -0.124 0.000 1.123 57 N HN 0.203 nan 8.380 nan 0.000 0.486 58 F N 0.898 120.877 119.950 0.048 0.000 2.408 58 F HA 0.403 4.930 4.527 0.000 0.000 0.325 58 F C 1.299 177.101 175.800 0.002 0.000 1.082 58 F CA -0.838 57.164 58.000 0.002 0.000 1.032 58 F CB 0.509 39.491 39.000 -0.030 0.000 1.259 58 F HN 0.078 nan 8.300 nan 0.000 0.503 59 L N 3.457 124.804 121.223 0.206 0.000 2.499 59 L HA -0.003 4.337 4.340 0.000 0.000 0.281 59 L C -1.010 175.914 176.870 0.090 0.000 1.234 59 L CA -1.128 53.776 54.840 0.106 0.000 0.839 59 L CB 0.323 42.424 42.059 0.070 0.000 1.104 59 L HN 0.402 nan 8.230 nan 0.000 0.500 60 P HA -0.236 nan 4.420 nan 0.000 0.219 60 P C 0.639 177.967 177.300 0.045 0.000 1.158 60 P CA 1.616 64.745 63.100 0.049 0.000 0.895 60 P CB 0.157 31.878 31.700 0.035 0.000 0.792 61 E N -1.160 119.062 120.200 0.036 0.000 2.474 61 E HA 0.103 4.453 4.350 0.000 0.000 0.195 61 E C 0.313 176.922 176.600 0.016 0.000 1.039 61 E CA -0.119 56.295 56.400 0.024 0.000 0.881 61 E CB 0.130 29.839 29.700 0.016 0.000 0.970 61 E HN 0.126 nan 8.360 nan 0.000 0.486 62 V N 1.384 121.311 119.914 0.023 0.000 2.555 62 V HA 0.141 4.262 4.120 0.000 0.000 0.286 62 V C 0.423 176.525 176.094 0.012 0.000 1.044 62 V CA 0.007 62.298 62.300 -0.016 0.000 1.026 62 V CB 1.355 33.152 31.823 -0.043 0.000 0.981 62 V HN -0.026 nan 8.190 nan 0.000 0.480 63 S N 5.610 121.293 115.700 -0.028 0.000 2.557 63 S HA 0.654 5.124 4.470 0.000 0.000 0.291 63 S C -2.386 172.187 174.600 -0.046 0.000 1.116 63 S CA -1.158 57.040 58.200 -0.002 0.000 0.992 63 S CB 1.741 64.943 63.200 0.004 0.000 1.028 63 S HN 0.735 nan 8.310 nan 0.000 0.484 64 P HA 0.168 nan 4.420 nan 0.000 0.271 64 P C 0.391 177.786 177.300 0.158 0.000 1.233 64 P CA -0.301 62.803 63.100 0.007 0.000 0.789 64 P CB 0.552 32.194 31.700 -0.098 0.000 0.951 65 S N -0.517 115.294 115.700 0.185 0.000 2.575 65 S HA 0.109 4.579 4.470 0.000 0.000 0.215 65 S C 0.435 175.202 174.600 0.278 0.000 0.966 65 S CA -0.137 58.231 58.200 0.280 0.000 0.911 65 S CB -0.890 62.435 63.200 0.209 0.000 0.780 65 S HN 0.649 nan 8.310 nan 0.000 0.514 66 Y N -0.865 119.444 120.300 0.016 0.000 2.725 66 Y HA 0.709 5.259 4.550 0.000 0.000 0.333 66 Y C -1.265 174.511 175.900 -0.206 0.000 1.242 66 Y CA -1.347 56.557 58.100 -0.327 0.000 1.059 66 Y CB 0.854 39.192 38.460 -0.203 0.000 1.306 66 Y HN 0.099 nan 8.280 nan 0.000 0.454 67 Q N 2.345 121.999 119.800 -0.243 0.000 2.331 67 Q HA 0.442 4.782 4.340 0.000 0.000 0.249 67 Q C -1.943 174.122 176.000 0.107 0.000 0.913 67 Q CA -0.687 55.032 55.803 -0.140 0.000 0.874 67 Q CB 1.719 30.376 28.738 -0.135 0.000 1.384 67 Q HN 0.948 nan 8.270 nan 0.000 0.427 68 R N 2.460 123.048 120.500 0.146 0.000 2.349 68 R HA 0.432 4.772 4.340 0.000 0.000 0.299 68 R C -0.657 175.707 176.300 0.107 0.000 1.027 68 R CA -0.195 55.992 56.100 0.146 0.000 0.958 68 R CB 1.349 31.732 30.300 0.137 0.000 1.047 68 R HN 0.576 nan 8.270 nan 0.000 0.468 69 E N 1.374 121.654 120.200 0.134 0.000 2.343 69 E HA 0.216 4.566 4.350 0.000 0.000 0.270 69 E C -1.250 175.396 176.600 0.076 0.000 0.895 69 E CA -0.789 55.672 56.400 0.102 0.000 0.767 69 E CB 2.905 32.688 29.700 0.138 0.000 1.248 69 E HN 0.443 nan 8.360 nan 0.000 0.440 70 E N 2.087 122.322 120.200 0.058 0.000 2.248 70 E HA 0.321 4.672 4.350 0.000 0.000 0.267 70 E C -0.975 175.666 176.600 0.068 0.000 0.877 70 E CA -0.629 55.803 56.400 0.054 0.000 0.759 70 E CB 1.242 30.972 29.700 0.050 0.000 1.182 70 E HN 0.411 nan 8.360 nan 0.000 0.418 71 I N 4.542 125.158 120.570 0.077 0.000 2.505 71 I HA 0.014 4.184 4.170 0.000 0.000 0.287 71 I C 1.230 177.424 176.117 0.128 0.000 1.104 71 I CA 0.324 61.699 61.300 0.124 0.000 1.387 71 I CB 0.707 38.807 38.000 0.167 0.000 1.404 71 I HN 0.697 nan 8.210 nan 0.000 0.528 72 T N 1.057 115.692 114.554 0.134 0.000 2.990 72 T HA 0.245 4.595 4.350 0.000 0.000 0.250 72 T C 0.380 175.167 174.700 0.145 0.000 1.041 72 T CA -0.082 62.092 62.100 0.122 0.000 1.010 72 T CB 0.203 69.134 68.868 0.105 0.000 1.003 72 T HN 0.480 nan 8.240 nan 0.000 0.499 73 E N 0.248 120.560 120.200 0.186 0.000 2.290 73 E HA 0.663 5.014 4.350 0.000 0.000 0.274 73 E C -2.050 174.740 176.600 0.317 0.000 0.889 73 E CA -0.596 55.927 56.400 0.206 0.000 0.760 73 E CB 2.334 32.126 29.700 0.152 0.000 1.206 73 E HN 0.243 nan 8.360 nan 0.000 0.419 74 F N 2.667 122.711 119.950 0.157 0.000 2.915 74 F HA 0.320 4.847 4.527 0.000 0.000 0.350 74 F C -1.682 174.238 175.800 0.200 0.000 1.248 74 F CA -0.603 57.528 58.000 0.219 0.000 1.084 74 F CB 1.275 40.385 39.000 0.184 0.000 1.391 74 F HN 0.297 nan 8.300 nan 0.000 0.548 75 D N 4.936 125.408 120.400 0.121 0.000 2.469 75 D HA 0.200 4.840 4.640 0.000 0.000 0.251 75 D C 0.652 176.877 176.300 -0.125 0.000 1.173 75 D CA -0.111 53.924 54.000 0.058 0.000 0.882 75 D CB 1.357 42.153 40.800 -0.007 0.000 1.129 75 D HN 0.518 nan 8.370 nan 0.000 0.549 76 E N 1.331 121.530 120.200 -0.001 0.000 2.106 76 E HA -0.122 4.228 4.350 0.000 0.000 0.192 76 E C 1.764 178.016 176.600 -0.580 0.000 0.984 76 E CA 0.854 57.161 56.400 -0.156 0.000 0.806 76 E CB 0.139 29.918 29.700 0.132 0.000 0.750 76 E HN 0.594 nan 8.360 nan 0.000 0.458 77 S N 0.588 116.076 115.700 -0.353 0.000 2.383 77 S HA -0.098 4.372 4.470 0.000 0.000 0.227 77 S C 2.078 176.369 174.600 -0.516 0.000 1.026 77 S CA 1.399 59.376 58.200 -0.371 0.000 0.981 77 S CB -0.238 62.861 63.200 -0.168 0.000 0.818 77 S HN 0.192 nan 8.310 nan 0.000 0.472 78 S N -0.371 115.060 115.700 -0.448 0.000 2.540 78 S HA 0.227 4.697 4.470 0.000 0.000 0.218 78 S C -0.030 174.352 174.600 -0.362 0.000 0.977 78 S CA -0.110 57.907 58.200 -0.306 0.000 0.918 78 S CB -0.801 62.311 63.200 -0.147 0.000 0.806 78 S HN 0.633 nan 8.310 nan 0.000 0.496 79 H N 0.886 119.559 119.070 -0.662 0.000 2.677 79 H HA -0.130 4.426 4.556 0.000 0.000 0.321 79 H C -0.172 174.820 175.328 -0.560 0.000 1.171 79 H CA 1.093 56.391 56.048 -1.249 0.000 1.139 79 H CB -1.659 27.503 29.762 -1.000 0.000 1.515 79 H HN 0.713 nan 8.280 nan 0.000 0.423 80 E N 0.871 120.937 120.200 -0.223 0.000 2.199 80 E HA 0.656 5.007 4.350 0.000 0.000 0.269 80 E C -0.752 175.986 176.600 0.230 0.000 0.899 80 E CA -1.085 55.370 56.400 0.091 0.000 0.772 80 E CB 1.615 31.342 29.700 0.044 0.000 1.155 80 E HN 0.364 nan 8.360 nan 0.000 0.408 81 I N 3.121 123.878 120.570 0.311 0.000 2.569 81 I HA 0.628 4.799 4.170 0.000 0.000 0.290 81 I C -0.949 175.350 176.117 0.302 0.000 1.088 81 I CA -0.477 60.975 61.300 0.253 0.000 1.047 81 I CB 1.626 39.714 38.000 0.146 0.000 1.237 81 I HN 0.627 nan 8.210 nan 0.000 0.421 82 G N 7.299 116.241 108.800 0.237 0.000 2.542 82 G HA2 0.720 4.680 3.960 0.000 0.000 0.311 82 G HA3 0.720 4.680 3.960 0.000 0.000 0.311 82 G C -1.858 173.139 174.900 0.163 0.000 1.298 82 G CA -0.504 44.703 45.100 0.179 0.000 0.973 82 G HN 0.451 nan 8.290 nan 0.000 0.487 83 L N 1.190 122.489 121.223 0.125 0.000 2.406 83 L HA 0.452 4.792 4.340 0.000 0.000 0.272 83 L C 0.038 176.934 176.870 0.043 0.000 0.980 83 L CA -0.476 54.420 54.840 0.094 0.000 0.831 83 L CB 2.342 44.463 42.059 0.104 0.000 1.253 83 L HN 0.547 nan 8.230 nan 0.000 0.406 84 Q N 2.322 122.137 119.800 0.024 0.000 2.257 84 Q HA 0.512 4.852 4.340 0.000 0.000 0.255 84 Q C -1.002 174.988 176.000 -0.016 0.000 0.920 84 Q CA -0.766 55.013 55.803 -0.039 0.000 0.927 84 Q CB 1.913 30.623 28.738 -0.046 0.000 1.229 84 Q HN 0.470 nan 8.270 nan 0.000 0.433 85 V N 6.748 126.650 119.914 -0.019 0.000 2.521 85 V HA 0.003 4.123 4.120 0.000 0.000 0.286 85 V C 1.127 177.208 176.094 -0.023 0.000 1.034 85 V CA 0.488 62.781 62.300 -0.012 0.000 1.045 85 V CB 0.389 32.208 31.823 -0.007 0.000 0.974 85 V HN 0.827 nan 8.190 nan 0.000 0.480 86 I N 0.913 121.487 120.570 0.007 0.000 4.187 86 I HA 0.539 4.709 4.170 0.000 0.000 0.326 86 I C 0.597 176.736 176.117 0.037 0.000 1.302 86 I CA 0.324 61.639 61.300 0.025 0.000 1.196 86 I CB 0.561 38.585 38.000 0.040 0.000 1.095 86 I HN 0.638 nan 8.210 nan 0.000 0.411 87 E N 0.941 121.161 120.200 0.033 0.000 2.380 87 E HA 0.473 4.823 4.350 0.000 0.000 0.281 87 E C -0.068 176.484 176.600 -0.080 0.000 0.999 87 E CA -0.068 56.359 56.400 0.045 0.000 0.800 87 E CB 1.907 31.699 29.700 0.154 0.000 1.228 87 E HN 0.365 nan 8.360 nan 0.000 0.436 88 G N 1.838 110.513 108.800 -0.209 0.000 2.601 88 G HA2 0.003 3.963 3.960 0.000 0.000 0.252 88 G HA3 0.003 3.963 3.960 0.000 0.000 0.252 88 G C 0.773 175.483 174.900 -0.317 0.000 1.294 88 G CA 0.219 45.017 45.100 -0.504 0.000 0.912 88 G HN 1.682 nan 8.290 nan 0.000 0.574 89 G N -1.398 107.206 108.800 -0.327 0.000 2.652 89 G HA2 -0.211 3.749 3.960 0.000 0.000 0.318 89 G HA3 -0.211 3.749 3.960 0.000 0.000 0.318 89 G C 0.980 175.724 174.900 -0.260 0.000 1.295 89 G CA 1.844 46.767 45.100 -0.295 0.000 0.999 89 G HN 1.816 nan 8.290 nan 0.000 0.548 90 Y N 0.654 120.806 120.300 -0.246 0.000 2.403 90 Y HA 0.140 4.691 4.550 0.000 0.000 0.291 90 Y C 2.873 178.675 175.900 -0.163 0.000 1.143 90 Y CA 1.152 59.094 58.100 -0.263 0.000 1.257 90 Y CB -0.487 37.689 38.460 -0.473 0.000 0.984 90 Y HN 0.300 nan 8.280 nan 0.000 0.550 91 L N -1.325 119.896 121.223 -0.004 0.000 2.465 91 L HA -0.103 4.237 4.340 0.000 0.000 0.224 91 L C 1.617 178.482 176.870 -0.008 0.000 1.145 91 L CA 0.837 55.681 54.840 0.005 0.000 0.834 91 L CB -0.348 41.708 42.059 -0.006 0.000 0.944 91 L HN 0.059 nan 8.230 nan 0.000 0.451 92 S N -0.934 114.742 115.700 -0.038 0.000 2.556 92 S HA 0.069 4.539 4.470 0.000 0.000 0.216 92 S C 1.115 175.711 174.600 -0.007 0.000 0.970 92 S CA 0.125 58.304 58.200 -0.035 0.000 0.912 92 S CB 0.211 63.361 63.200 -0.084 0.000 0.790 92 S HN 0.462 nan 8.310 nan 0.000 0.504 93 Q N -0.067 119.743 119.800 0.016 0.000 2.115 93 Q HA 0.363 4.703 4.340 0.000 0.000 0.249 93 Q C 0.847 176.879 176.000 0.052 0.000 0.830 93 Q CA 0.027 55.849 55.803 0.030 0.000 1.104 93 Q CB 1.204 29.968 28.738 0.043 0.000 1.207 93 Q HN 0.447 nan 8.270 nan 0.000 0.464 94 G N 0.383 109.221 108.800 0.063 0.000 2.179 94 G HA2 -0.189 3.772 3.960 0.000 0.000 0.220 94 G HA3 -0.189 3.772 3.960 0.000 0.000 0.220 94 G C -0.048 174.931 174.900 0.132 0.000 0.990 94 G CA -0.554 44.608 45.100 0.104 0.000 0.646 94 G HN 0.230 nan 8.290 nan 0.000 0.517 95 L N 2.005 123.266 121.223 0.064 0.000 2.326 95 L HA 0.477 4.818 4.340 0.000 0.000 0.278 95 L C 1.844 178.750 176.870 0.059 0.000 1.092 95 L CA 1.055 55.893 54.840 -0.003 0.000 0.810 95 L CB 1.266 43.320 42.059 -0.008 0.000 1.153 95 L HN 0.405 nan 8.230 nan 0.000 0.439 96 S N 2.523 118.271 115.700 0.079 0.000 2.503 96 S HA 0.055 4.526 4.470 0.000 0.000 0.215 96 S C 0.020 174.735 174.600 0.192 0.000 1.003 96 S CA -0.034 58.235 58.200 0.114 0.000 0.910 96 S CB 0.155 63.419 63.200 0.106 0.000 0.790 96 S HN 0.562 nan 8.310 nan 0.000 0.514 97 Y N -0.020 120.311 120.300 0.051 0.000 2.482 97 Y HA 0.598 5.148 4.550 0.000 0.000 0.334 97 Y C -2.066 173.928 175.900 0.156 0.000 1.091 97 Y CA -1.528 56.614 58.100 0.071 0.000 1.027 97 Y CB 1.455 39.924 38.460 0.015 0.000 1.306 97 Y HN 0.161 nan 8.280 nan 0.000 0.446 98 Y N 5.544 125.521 120.300 -0.538 0.000 2.390 98 Y HA 0.510 5.061 4.550 0.000 0.000 0.324 98 Y C -1.636 174.012 175.900 -0.420 0.000 1.151 98 Y CA -0.877 57.048 58.100 -0.291 0.000 1.053 98 Y CB 1.406 39.828 38.460 -0.063 0.000 1.277 98 Y HN 0.652 nan 8.280 nan 0.000 0.432 99 K N 3.476 123.545 120.400 -0.551 0.000 2.498 99 K HA 0.682 5.002 4.320 0.000 0.000 0.254 99 K C -1.688 174.720 176.600 -0.320 0.000 0.933 99 K CA -0.612 55.494 56.287 -0.301 0.000 0.806 99 K CB 2.024 34.413 32.500 -0.185 0.000 1.301 99 K HN 0.636 nan 8.250 nan 0.000 0.432 100 T N 2.216 116.672 114.554 -0.162 0.000 2.792 100 T HA 0.368 4.718 4.350 0.000 0.000 0.280 100 T C -1.036 173.537 174.700 -0.211 0.000 0.990 100 T CA -0.518 61.447 62.100 -0.224 0.000 0.960 100 T CB 1.568 70.314 68.868 -0.203 0.000 0.939 100 T HN 0.492 nan 8.240 nan 0.000 0.439 101 T N 3.576 117.980 114.554 -0.250 0.000 2.792 101 T HA 0.600 4.951 4.350 0.000 0.000 0.280 101 T C -0.773 173.805 174.700 -0.203 0.000 0.990 101 T CA -0.495 61.538 62.100 -0.111 0.000 0.960 101 T CB 0.407 69.271 68.868 -0.008 0.000 0.939 101 T HN 0.342 nan 8.240 nan 0.000 0.439 102 F N 2.223 122.240 119.950 0.111 0.000 2.443 102 F HA 0.625 5.152 4.527 0.000 0.000 0.335 102 F C 0.521 176.397 175.800 0.126 0.000 1.104 102 F CA -0.966 57.111 58.000 0.128 0.000 1.013 102 F CB 1.592 40.689 39.000 0.162 0.000 1.136 102 F HN 0.264 nan 8.300 nan 0.000 0.470 103 K N 3.443 124.003 120.400 0.266 0.000 2.471 103 K HA 0.673 4.993 4.320 0.000 0.000 0.252 103 K C -1.974 174.709 176.600 0.139 0.000 0.938 103 K CA -0.687 55.698 56.287 0.163 0.000 0.796 103 K CB 1.229 33.782 32.500 0.088 0.000 1.161 103 K HN 0.513 nan 8.250 nan 0.000 0.425 104 L N 2.301 123.584 121.223 0.099 0.000 2.317 104 L HA 0.507 4.848 4.340 0.000 0.000 0.281 104 L C -0.712 176.144 176.870 -0.022 0.000 1.024 104 L CA -0.174 54.693 54.840 0.045 0.000 0.810 104 L CB 1.967 44.046 42.059 0.034 0.000 1.240 104 L HN 0.583 nan 8.230 nan 0.000 0.427 105 S N 0.980 116.663 115.700 -0.028 0.000 2.571 105 S HA 0.360 4.830 4.470 0.000 0.000 0.284 105 S C -0.731 173.839 174.600 -0.050 0.000 1.128 105 S CA -0.801 57.377 58.200 -0.037 0.000 0.970 105 S CB 1.781 64.975 63.200 -0.009 0.000 1.039 105 S HN 0.565 nan 8.310 nan 0.000 0.485 106 E N 2.212 122.372 120.200 -0.067 0.000 2.324 106 E HA 0.224 4.574 4.350 0.000 0.000 0.271 106 E C 0.003 176.587 176.600 -0.027 0.000 1.028 106 E CA 0.038 56.406 56.400 -0.053 0.000 0.890 106 E CB 0.292 29.957 29.700 -0.058 0.000 1.004 106 E HN 0.617 nan 8.360 nan 0.000 0.431 107 I N 3.227 123.785 120.570 -0.020 0.000 3.445 107 I HA 0.152 4.322 4.170 0.000 0.000 0.288 107 I C 0.424 176.535 176.117 -0.009 0.000 1.198 107 I CA 0.225 61.518 61.300 -0.011 0.000 1.417 107 I CB 0.301 38.297 38.000 -0.006 0.000 1.205 107 I HN 0.501 nan 8.210 nan 0.000 0.448 108 E N -0.387 119.807 120.200 -0.011 0.000 2.458 108 E HA 0.193 4.543 4.350 0.000 0.000 0.278 108 E C -0.206 176.388 176.600 -0.011 0.000 1.004 108 E CA -0.563 55.832 56.400 -0.008 0.000 0.823 108 E CB 1.222 30.919 29.700 -0.005 0.000 1.396 108 E HN -0.134 nan 8.360 nan 0.000 0.463 109 E N 0.402 120.597 120.200 -0.008 0.000 2.160 109 E HA -0.139 4.211 4.350 0.000 0.000 0.195 109 E C 0.073 176.668 176.600 -0.008 0.000 0.991 109 E CA 1.282 57.677 56.400 -0.008 0.000 0.810 109 E CB 0.013 29.710 29.700 -0.004 0.000 0.742 109 E HN 0.275 nan 8.360 nan 0.000 0.466 110 D N -0.448 119.949 120.400 -0.006 0.000 2.593 110 D HA 0.176 4.816 4.640 0.000 0.000 0.241 110 D C -0.489 175.809 176.300 -0.003 0.000 1.257 110 D CA 0.003 54.001 54.000 -0.004 0.000 0.828 110 D CB 0.344 41.144 40.800 -0.001 0.000 1.049 110 D HN -0.044 nan 8.370 nan 0.000 0.490 111 K N 0.153 120.549 120.400 -0.006 0.000 2.482 111 K HA 0.472 4.792 4.320 0.000 0.000 0.251 111 K C -1.300 175.294 176.600 -0.009 0.000 0.936 111 K CA -0.353 55.931 56.287 -0.004 0.000 0.791 111 K CB 1.807 34.306 32.500 -0.002 0.000 1.213 111 K HN -0.217 nan 8.250 nan 0.000 0.428 112 T N 3.648 118.199 114.554 -0.004 0.000 2.841 112 T HA 0.265 4.615 4.350 0.000 0.000 0.285 112 T C -1.110 173.595 174.700 0.008 0.000 0.991 112 T CA -0.645 61.450 62.100 -0.008 0.000 0.966 112 T CB 0.987 69.848 68.868 -0.011 0.000 0.962 112 T HN 0.431 nan 8.240 nan 0.000 0.438 113 L N 5.020 126.248 121.223 0.009 0.000 2.331 113 L HA 0.582 4.922 4.340 0.000 0.000 0.278 113 L C -0.802 176.095 176.870 0.046 0.000 1.106 113 L CA -0.067 54.788 54.840 0.025 0.000 0.824 113 L CB 0.613 42.682 42.059 0.017 0.000 1.142 113 L HN 0.449 nan 8.230 nan 0.000 0.443 114 V N 5.299 125.256 119.914 0.072 0.000 2.326 114 V HA 0.410 4.531 4.120 0.000 0.000 0.281 114 V C -0.185 175.981 176.094 0.119 0.000 1.015 114 V CA -0.746 61.627 62.300 0.121 0.000 0.823 114 V CB 1.043 32.965 31.823 0.164 0.000 1.009 114 V HN 0.811 nan 8.190 nan 0.000 0.436 115 N N 2.925 121.690 118.700 0.108 0.000 2.499 115 N HA 0.566 5.306 4.740 0.000 0.000 0.281 115 N C -0.768 174.791 175.510 0.083 0.000 1.098 115 N CA -0.277 52.819 53.050 0.076 0.000 0.979 115 N CB 1.896 40.411 38.487 0.046 0.000 1.121 115 N HN 0.460 nan 8.380 nan 0.000 0.466 116 V N 1.917 121.854 119.914 0.039 0.000 2.444 116 V HA 0.346 4.466 4.120 0.000 0.000 0.294 116 V C -0.233 175.842 176.094 -0.032 0.000 1.022 116 V CA -0.771 61.505 62.300 -0.039 0.000 0.850 116 V CB 1.338 33.158 31.823 -0.005 0.000 0.992 116 V HN 0.586 nan 8.190 nan 0.000 0.426 117 K N 5.691 126.044 120.400 -0.078 0.000 2.358 117 K HA 0.668 4.988 4.320 0.000 0.000 0.260 117 K C -1.393 175.168 176.600 -0.065 0.000 0.956 117 K CA -0.591 55.677 56.287 -0.032 0.000 0.834 117 K CB 1.397 33.884 32.500 -0.022 0.000 1.102 117 K HN 0.649 nan 8.250 nan 0.000 0.431 118 I N 3.188 123.760 120.570 0.002 0.000 2.355 118 I HA 0.169 4.339 4.170 0.000 0.000 0.288 118 I C -0.510 175.621 176.117 0.023 0.000 0.999 118 I CA -0.591 60.650 61.300 -0.099 0.000 1.163 118 I CB 1.997 39.927 38.000 -0.117 0.000 1.316 118 I HN 0.503 nan 8.210 nan 0.000 0.454 119 S N 6.468 122.136 115.700 -0.054 0.000 2.437 119 S HA 0.665 5.135 4.470 0.000 0.000 0.305 119 S C -0.918 173.766 174.600 0.140 0.000 1.109 119 S CA -0.594 57.660 58.200 0.090 0.000 1.099 119 S CB 0.831 64.125 63.200 0.157 0.000 1.004 119 S HN 0.538 nan 8.310 nan 0.000 0.475 120 Y N -0.274 120.049 120.300 0.037 0.000 2.609 120 Y HA 0.854 5.404 4.550 0.000 0.000 0.336 120 Y C -1.481 174.461 175.900 0.070 0.000 1.129 120 Y CA -1.182 56.941 58.100 0.039 0.000 1.040 120 Y CB 1.297 39.700 38.460 -0.095 0.000 1.310 120 Y HN 0.445 nan 8.280 nan 0.000 0.460 121 D N -0.259 120.185 120.400 0.072 0.000 2.655 121 D HA 0.361 5.001 4.640 0.000 0.000 0.229 121 D C -1.879 174.402 176.300 -0.032 0.000 1.229 121 D CA -0.478 53.512 54.000 -0.016 0.000 0.807 121 D CB 1.886 42.684 40.800 -0.003 0.000 1.514 121 D HN 0.825 nan 8.370 nan 0.000 0.444 122 H N 0.183 119.340 119.070 0.145 0.000 2.529 122 H HA 0.307 4.863 4.556 0.000 0.000 0.348 122 H C -0.556 174.818 175.328 0.078 0.000 1.152 122 H CA -0.736 55.386 56.048 0.123 0.000 1.202 122 H CB 1.484 31.313 29.762 0.111 0.000 1.562 122 H HN 0.113 nan 8.280 nan 0.000 0.515 123 D N 1.131 121.645 120.400 0.190 0.000 2.346 123 D HA -0.040 4.600 4.640 0.000 0.000 0.260 123 D C 0.742 177.110 176.300 0.114 0.000 1.252 123 D CA 0.126 54.199 54.000 0.122 0.000 0.895 123 D CB 0.777 41.631 40.800 0.091 0.000 1.097 123 D HN 0.667 nan 8.370 nan 0.000 0.489 124 S N 2.603 118.354 115.700 0.084 0.000 2.474 124 S HA -0.130 4.340 4.470 0.000 0.000 0.235 124 S C 0.983 175.605 174.600 0.036 0.000 0.997 124 S CA 0.506 58.739 58.200 0.056 0.000 0.949 124 S CB 0.243 63.468 63.200 0.041 0.000 0.766 124 S HN 0.490 nan 8.310 nan 0.000 0.517 125 D N 1.113 121.536 120.400 0.038 0.000 2.333 125 D HA 0.246 4.886 4.640 0.000 0.000 0.208 125 D C 0.423 176.739 176.300 0.026 0.000 0.984 125 D CA 0.234 54.250 54.000 0.027 0.000 0.873 125 D CB 0.094 40.909 40.800 0.026 0.000 0.935 125 D HN 0.443 nan 8.370 nan 0.000 0.521 126 I N 1.674 122.266 120.570 0.037 0.000 2.416 126 I HA -0.022 4.149 4.170 0.000 0.000 0.288 126 I C 1.718 177.849 176.117 0.024 0.000 1.051 126 I CA -0.160 61.160 61.300 0.034 0.000 1.375 126 I CB 1.737 39.766 38.000 0.048 0.000 1.407 126 I HN -0.231 nan 8.210 nan 0.000 0.516 127 E N 5.086 125.293 120.200 0.012 0.000 2.072 127 E HA -0.155 4.195 4.350 0.000 0.000 0.190 127 E C 0.791 177.386 176.600 -0.008 0.000 0.982 127 E CA 0.729 57.128 56.400 -0.002 0.000 0.803 127 E CB 0.088 29.785 29.700 -0.004 0.000 0.755 127 E HN 0.578 nan 8.360 nan 0.000 0.453 128 E N 1.028 121.229 120.200 0.002 0.000 2.708 128 E HA -0.163 4.187 4.350 0.000 0.000 0.260 128 E C -0.615 175.984 176.600 -0.001 0.000 0.937 128 E CA 0.575 56.974 56.400 -0.001 0.000 0.953 128 E CB 0.272 29.978 29.700 0.010 0.000 0.915 128 E HN 0.033 nan 8.360 nan 0.000 0.487 129 K N 4.754 125.136 120.400 -0.029 0.000 2.579 129 K HA 0.231 4.551 4.320 0.000 0.000 0.225 129 K C -1.626 174.941 176.600 -0.056 0.000 0.992 129 K CA -0.628 55.620 56.287 -0.065 0.000 1.018 129 K CB 1.069 33.504 32.500 -0.109 0.000 1.249 129 K HN 0.291 nan 8.250 nan 0.000 0.489 130 V N 4.084 123.991 119.914 -0.010 0.000 2.385 130 V HA 0.170 4.290 4.120 0.000 0.000 0.269 130 V C 0.415 176.469 176.094 -0.068 0.000 1.043 130 V CA -0.377 61.869 62.300 -0.090 0.000 0.906 130 V CB 0.992 32.710 31.823 -0.174 0.000 0.995 130 V HN 0.829 nan 8.190 nan 0.000 0.467 131 T N 3.873 118.322 114.554 -0.175 0.000 2.902 131 T HA 0.432 4.782 4.350 0.000 0.000 0.283 131 T C -1.377 173.076 174.700 -0.412 0.000 1.009 131 T CA -2.055 59.910 62.100 -0.226 0.000 1.051 131 T CB 1.990 70.744 68.868 -0.190 0.000 0.999 131 T HN 0.449 nan 8.240 nan 0.000 0.474 132 P HA -0.046 nan 4.420 nan 0.000 0.223 132 P C 1.404 178.093 177.300 -1.018 0.000 1.151 132 P CA 0.827 63.419 63.100 -0.848 0.000 0.787 132 P CB -0.195 30.862 31.700 -1.072 0.000 0.788 133 T N 0.575 114.677 114.554 -0.753 0.000 2.720 133 T HA -0.162 4.188 4.350 0.000 0.000 0.268 133 T C 1.898 176.406 174.700 -0.320 0.000 1.037 133 T CA 2.077 63.879 62.100 -0.496 0.000 1.144 133 T CB -0.361 68.404 68.868 -0.171 0.000 0.864 133 T HN 0.203 nan 8.240 nan 0.000 0.444 134 K N 0.936 121.169 120.400 -0.278 0.000 2.031 134 K HA -0.078 4.242 4.320 0.000 0.000 0.205 134 K C 2.463 178.946 176.600 -0.194 0.000 1.049 134 K CA 1.837 58.009 56.287 -0.191 0.000 0.939 134 K CB -0.580 31.817 32.500 -0.173 0.000 0.717 134 K HN 0.429 nan 8.250 nan 0.000 0.438 135 T N -1.386 112.993 114.554 -0.292 0.000 2.867 135 T HA -0.155 4.195 4.350 0.000 0.000 0.268 135 T C 2.043 176.685 174.700 -0.096 0.000 1.057 135 T CA 1.509 63.475 62.100 -0.223 0.000 1.136 135 T CB -0.743 67.876 68.868 -0.415 0.000 0.874 135 T HN 0.329 nan 8.240 nan 0.000 0.466 136 S N 1.519 117.110 115.700 -0.183 0.000 2.399 136 S HA -0.197 4.274 4.470 0.000 0.000 0.231 136 S C 2.242 176.857 174.600 0.024 0.000 1.022 136 S CA 0.957 59.121 58.200 -0.059 0.000 0.983 136 S CB -0.730 62.417 63.200 -0.088 0.000 0.803 136 S HN 0.638 nan 8.310 nan 0.000 0.480 137 Q N 0.947 120.741 119.800 -0.009 0.000 2.084 137 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 137 Q C 2.479 178.515 176.000 0.059 0.000 0.978 137 Q CA 1.749 57.570 55.803 0.030 0.000 0.844 137 Q CB -0.310 28.428 28.738 0.001 0.000 0.898 137 Q HN 0.660 nan 8.270 nan 0.000 0.426 138 S N 0.068 115.798 115.700 0.050 0.000 2.368 138 S HA -0.116 4.354 4.470 0.000 0.000 0.224 138 S C 2.035 176.720 174.600 0.143 0.000 1.029 138 S CA 1.531 59.781 58.200 0.082 0.000 0.988 138 S CB -0.305 62.931 63.200 0.059 0.000 0.838 138 S HN 0.412 nan 8.310 nan 0.000 0.462 139 T N 2.931 117.579 114.554 0.157 0.000 2.777 139 T HA 0.061 4.411 4.350 0.000 0.000 0.266 139 T C 1.733 176.614 174.700 0.301 0.000 1.040 139 T CA 0.904 63.161 62.100 0.260 0.000 1.141 139 T CB -0.395 68.601 68.868 0.214 0.000 0.868 139 T HN 0.256 nan 8.240 nan 0.000 0.444 140 L N 0.192 121.535 121.223 0.200 0.000 2.141 140 L HA -0.040 4.300 4.340 0.000 0.000 0.209 140 L C 2.692 179.654 176.870 0.154 0.000 1.094 140 L CA 0.690 55.633 54.840 0.173 0.000 0.763 140 L CB -0.511 41.626 42.059 0.131 0.000 0.908 140 L HN 0.241 nan 8.230 nan 0.000 0.437 141 M N -1.108 118.585 119.600 0.155 0.000 2.175 141 M HA -0.227 4.253 4.480 0.000 0.000 0.264 141 M C 2.356 178.773 176.300 0.194 0.000 1.063 141 M CA 1.686 57.073 55.300 0.145 0.000 1.119 141 M CB -1.037 31.642 32.600 0.132 0.000 1.377 141 M HN 0.217 nan 8.290 nan 0.000 0.415 142 Y N 1.370 121.734 120.300 0.106 0.000 2.128 142 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 142 Y C 2.079 178.030 175.900 0.084 0.000 1.154 142 Y CA 1.708 59.866 58.100 0.096 0.000 1.149 142 Y CB -0.766 37.754 38.460 0.101 0.000 0.976 142 Y HN 0.131 nan 8.280 nan 0.000 0.505 143 L N -0.185 121.010 121.223 -0.046 0.000 2.046 143 L HA -0.246 4.094 4.340 0.000 0.000 0.208 143 L C 2.679 179.497 176.870 -0.088 0.000 1.077 143 L CA 1.767 56.510 54.840 -0.161 0.000 0.747 143 L CB -0.542 41.533 42.059 0.027 0.000 0.896 143 L HN 0.127 nan 8.230 nan 0.000 0.432 144 R N -0.292 120.209 120.500 0.003 0.000 2.115 144 R HA -0.113 4.227 4.340 0.000 0.000 0.230 144 R C 2.413 178.724 176.300 0.018 0.000 1.111 144 R CA 1.069 57.179 56.100 0.018 0.000 0.976 144 R CB -0.197 30.127 30.300 0.041 0.000 0.870 144 R HN 0.339 nan 8.270 nan 0.000 0.445 145 R N 0.356 120.873 120.500 0.028 0.000 2.115 145 R HA -0.018 4.322 4.340 0.000 0.000 0.226 145 R C 2.235 178.557 176.300 0.035 0.000 1.100 145 R CA 0.861 56.996 56.100 0.058 0.000 0.980 145 R CB -0.204 30.168 30.300 0.120 0.000 0.875 145 R HN 0.186 nan 8.270 nan 0.000 0.445 146 L N 0.606 121.772 121.223 -0.095 0.000 2.046 146 L HA -0.193 4.148 4.340 0.000 0.000 0.208 146 L C 2.659 179.543 176.870 0.023 0.000 1.077 146 L CA 1.417 56.199 54.840 -0.097 0.000 0.747 146 L CB -0.479 41.397 42.059 -0.306 0.000 0.896 146 L HN 0.312 nan 8.230 nan 0.000 0.432 147 E N 0.581 120.778 120.200 -0.006 0.000 2.058 147 E HA -0.301 4.049 4.350 0.000 0.000 0.194 147 E C 2.352 178.980 176.600 0.047 0.000 0.997 147 E CA 1.432 57.844 56.400 0.020 0.000 0.801 147 E CB 0.010 29.715 29.700 0.009 0.000 0.746 147 E HN 0.308 nan 8.360 nan 0.000 0.450 148 R N -0.735 119.799 120.500 0.058 0.000 2.075 148 R HA -0.190 4.150 4.340 0.000 0.000 0.232 148 R C 2.403 178.756 176.300 0.088 0.000 1.126 148 R CA 1.529 57.665 56.100 0.061 0.000 0.963 148 R CB -0.437 29.900 30.300 0.063 0.000 0.858 148 R HN 0.293 nan 8.270 nan 0.000 0.435 149 Y N 0.980 121.281 120.300 0.001 0.000 2.145 149 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 149 Y C 1.804 177.705 175.900 0.002 0.000 1.145 149 Y CA 1.749 59.853 58.100 0.008 0.000 1.148 149 Y CB -0.172 38.296 38.460 0.014 0.000 0.981 149 Y HN 0.039 nan 8.280 nan 0.000 0.507 150 L N -0.962 120.327 121.223 0.110 0.000 2.217 150 L HA -0.175 4.165 4.340 0.000 0.000 0.211 150 L C 2.316 179.161 176.870 -0.041 0.000 1.107 150 L CA 1.273 56.127 54.840 0.022 0.000 0.783 150 L CB -0.443 41.664 42.059 0.079 0.000 0.919 150 L HN 0.173 nan 8.230 nan 0.000 0.442 151 S N 0.267 115.952 115.700 -0.026 0.000 2.406 151 S HA 0.021 4.491 4.470 0.000 0.000 0.224 151 S C 0.588 175.156 174.600 -0.053 0.000 1.030 151 S CA 0.701 58.884 58.200 -0.029 0.000 0.958 151 S CB 0.018 63.213 63.200 -0.008 0.000 0.811 151 S HN 0.600 nan 8.310 nan 0.000 0.489 152 N N -0.225 118.430 118.700 -0.074 0.000 3.029 152 N HA 0.122 4.862 4.740 0.000 0.000 0.198 152 N C -0.036 175.408 175.510 -0.109 0.000 1.444 152 N CA -0.055 52.945 53.050 -0.083 0.000 0.784 152 N CB -0.095 38.366 38.487 -0.044 0.000 1.539 152 N HN 0.158 nan 8.380 nan 0.000 0.582 153 G N -0.494 108.165 108.800 -0.235 0.000 2.986 153 G HA2 0.385 4.345 3.960 0.000 0.000 0.213 153 G HA3 0.385 4.345 3.960 0.000 0.000 0.213 153 G C -0.059 174.701 174.900 -0.234 0.000 1.156 153 G CA 0.268 45.152 45.100 -0.360 0.000 0.763 153 G HN 0.509 nan 8.290 nan 0.000 0.547 154 S N 0.000 115.605 115.700 -0.158 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 154 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517