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 1ss4_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKLLRXDNVS IVVESLDNAI SFFEEIGLNL EGRANVEGEW AGRVTGLGSQ DATA SEQUENCE CVEIAXXVTP DGHSRIELSR FLTPPTIADH RTAPVNALGY LRVXFTVEDI DATA SEQUENCE DEXVSRLTKH GAELVGEVVQ YENSYRLCYI RGVEGILIGL AEELG 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 -0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.001 0.000 0.885 4 N CB 0.000 38.488 38.487 0.002 0.000 1.341 5 K N 1.332 121.732 120.400 0.000 0.000 2.513 5 K HA 0.404 4.728 4.320 0.007 0.000 0.251 5 K C -1.523 175.076 176.600 -0.000 0.000 0.939 5 K CA -0.578 55.708 56.287 -0.001 0.000 0.793 5 K CB 1.425 33.924 32.500 -0.002 0.000 1.241 5 K HN 0.374 nan 8.250 nan 0.000 0.431 6 L N 6.821 128.044 121.223 -0.001 0.000 2.268 6 L HA 0.262 4.606 4.340 0.007 0.000 0.289 6 L C 0.296 177.165 176.870 -0.003 0.000 1.064 6 L CA 0.079 54.919 54.840 -0.001 0.000 0.824 6 L CB 0.430 42.488 42.059 -0.001 0.000 1.202 6 L HN 0.863 nan 8.230 nan 0.000 0.433 7 L N 4.676 125.898 121.223 -0.001 0.000 2.044 7 L HA 0.060 4.404 4.340 0.007 0.000 0.205 7 L C 1.070 177.938 176.870 -0.003 0.000 1.075 7 L CA 0.972 55.811 54.840 -0.002 0.000 0.747 7 L CB -0.378 41.681 42.059 0.001 0.000 0.903 7 L HN 0.801 nan 8.230 nan 0.000 0.435 11 N N -0.232 118.460 118.700 -0.013 0.000 3.348 11 N HA 0.411 5.155 4.740 0.007 0.000 0.233 11 N C -1.919 173.557 175.510 -0.056 0.000 1.440 11 N CA -0.703 52.327 53.050 -0.034 0.000 0.887 11 N CB 1.757 40.222 38.487 -0.037 0.000 1.410 11 N HN -0.154 nan 8.380 nan 0.000 0.502 12 V N 0.738 120.599 119.914 -0.088 0.000 2.448 12 V HA 0.719 4.843 4.120 0.007 0.000 0.295 12 V C -0.186 175.823 176.094 -0.142 0.000 1.025 12 V CA -0.602 61.617 62.300 -0.136 0.000 0.859 12 V CB 1.172 32.902 31.823 -0.155 0.000 0.988 12 V HN 0.914 nan 8.190 nan 0.000 0.431 13 S N 5.954 121.565 115.700 -0.148 0.000 2.578 13 S HA 0.835 5.309 4.470 0.007 0.000 0.283 13 S C -0.751 173.786 174.600 -0.105 0.000 1.195 13 S CA -0.631 57.504 58.200 -0.108 0.000 1.050 13 S CB 1.411 64.570 63.200 -0.068 0.000 1.012 13 S HN 0.513 nan 8.310 nan 0.000 0.511 14 I N 2.028 122.561 120.570 -0.061 0.000 2.499 14 I HA 0.333 4.507 4.170 0.007 0.000 0.288 14 I C -1.028 175.097 176.117 0.012 0.000 1.048 14 I CA -1.154 60.134 61.300 -0.019 0.000 1.062 14 I CB 2.252 40.264 38.000 0.020 0.000 1.238 14 I HN 0.400 nan 8.210 nan 0.000 0.426 15 V N 6.697 126.627 119.914 0.026 0.000 2.406 15 V HA 0.393 4.517 4.120 0.007 0.000 0.272 15 V C 0.219 176.331 176.094 0.031 0.000 1.043 15 V CA -0.391 61.947 62.300 0.062 0.000 0.915 15 V CB 1.454 33.357 31.823 0.135 0.000 0.988 15 V HN 0.551 nan 8.190 nan 0.000 0.466 16 V N 2.199 122.139 119.914 0.042 0.000 3.126 16 V HA 0.598 4.722 4.120 0.007 0.000 0.314 16 V C 0.676 176.787 176.094 0.029 0.000 1.138 16 V CA -0.472 61.845 62.300 0.028 0.000 1.034 16 V CB 2.058 33.909 31.823 0.047 0.000 1.075 16 V HN 0.728 nan 8.190 nan 0.000 0.442 17 E N 0.677 120.885 120.200 0.012 0.000 2.102 17 E HA 0.079 4.433 4.350 0.007 0.000 0.190 17 E C 0.899 177.506 176.600 0.013 0.000 0.971 17 E CA 0.879 57.286 56.400 0.013 0.000 0.821 17 E CB 0.369 30.068 29.700 -0.002 0.000 0.777 17 E HN 0.813 nan 8.360 nan 0.000 0.460 18 S N 0.407 116.114 115.700 0.011 0.000 2.594 18 S HA 0.259 4.733 4.470 0.007 0.000 0.322 18 S C 0.850 175.465 174.600 0.026 0.000 1.085 18 S CA -0.628 57.580 58.200 0.013 0.000 1.116 18 S CB 0.817 64.020 63.200 0.005 0.000 0.979 18 S HN 0.320 nan 8.310 nan 0.000 0.465 19 L N 3.213 124.451 121.223 0.024 0.000 2.012 19 L HA -0.100 4.244 4.340 0.007 0.000 0.210 19 L C 1.885 178.781 176.870 0.044 0.000 1.073 19 L CA 1.379 56.240 54.840 0.035 0.000 0.748 19 L CB -0.386 41.684 42.059 0.017 0.000 0.891 19 L HN 0.623 nan 8.230 nan 0.000 0.431 20 D N 0.032 120.448 120.400 0.028 0.000 2.106 20 D HA -0.194 4.450 4.640 0.007 0.000 0.191 20 D C 1.889 178.208 176.300 0.033 0.000 0.997 20 D CA 1.277 55.292 54.000 0.025 0.000 0.834 20 D CB -0.374 40.433 40.800 0.011 0.000 0.956 20 D HN 0.296 nan 8.370 nan 0.000 0.448 21 N N 0.628 119.344 118.700 0.028 0.000 2.166 21 N HA -0.085 4.659 4.740 0.007 0.000 0.186 21 N C 1.735 177.283 175.510 0.064 0.000 1.019 21 N CA 1.156 54.221 53.050 0.026 0.000 0.856 21 N CB -0.344 38.144 38.487 0.002 0.000 0.993 21 N HN 0.141 nan 8.380 nan 0.000 0.426 22 A N 1.171 124.046 122.820 0.092 0.000 1.898 22 A HA -0.029 4.295 4.320 0.007 0.000 0.216 22 A C 2.342 180.098 177.584 0.286 0.000 1.181 22 A CA 0.782 52.935 52.037 0.193 0.000 0.620 22 A CB -0.651 18.480 19.000 0.219 0.000 0.819 22 A HN 0.185 nan 8.150 nan 0.000 0.442 23 I N -0.127 120.555 120.570 0.188 0.000 2.163 23 I HA -0.274 3.900 4.170 0.007 0.000 0.243 23 I C 2.729 178.919 176.117 0.121 0.000 1.085 23 I CA 1.630 63.026 61.300 0.160 0.000 1.347 23 I CB -0.287 37.761 38.000 0.080 0.000 1.044 23 I HN 0.241 nan 8.210 nan 0.000 0.408 24 S N 0.458 116.200 115.700 0.070 0.000 2.370 24 S HA -0.216 4.258 4.470 0.007 0.000 0.226 24 S C 1.844 176.434 174.600 -0.017 0.000 1.033 24 S CA 1.515 59.721 58.200 0.010 0.000 1.011 24 S CB -0.472 62.719 63.200 -0.014 0.000 0.852 24 S HN 0.425 nan 8.310 nan 0.000 0.457 25 F N 1.551 121.420 119.950 -0.135 0.000 2.102 25 F HA -0.059 4.476 4.527 0.012 0.000 0.298 25 F C 1.650 177.261 175.800 -0.316 0.000 1.105 25 F CA 1.247 59.092 58.000 -0.259 0.000 1.239 25 F CB -0.481 38.290 39.000 -0.381 0.000 0.991 25 F HN 0.123 nan 8.300 nan 0.000 0.474 26 F N 1.099 120.995 119.950 -0.090 0.000 2.365 26 F HA -0.085 4.446 4.527 0.007 0.000 0.300 26 F C 2.294 177.932 175.800 -0.270 0.000 1.090 26 F CA 1.357 59.217 58.000 -0.233 0.000 1.408 26 F CB -0.796 38.183 39.000 -0.035 0.000 1.060 26 F HN 0.103 nan 8.300 nan 0.000 0.534 27 E N -0.257 119.910 120.200 -0.055 0.000 2.208 27 E HA -0.147 4.207 4.350 0.007 0.000 0.193 27 E C 1.984 178.487 176.600 -0.162 0.000 0.988 27 E CA 0.690 57.041 56.400 -0.082 0.000 0.828 27 E CB -0.078 29.591 29.700 -0.051 0.000 0.763 27 E HN 0.296 nan 8.360 nan 0.000 0.478 28 E N 0.615 120.663 120.200 -0.252 0.000 2.150 28 E HA -0.119 4.236 4.350 0.007 0.000 0.193 28 E C 1.997 178.420 176.600 -0.295 0.000 0.985 28 E CA 0.664 56.912 56.400 -0.253 0.000 0.814 28 E CB 0.005 29.538 29.700 -0.278 0.000 0.752 28 E HN 0.386 nan 8.360 nan 0.000 0.466 29 I N -0.662 119.649 120.570 -0.432 0.000 2.546 29 I HA -0.089 4.085 4.170 0.007 0.000 0.255 29 I C 1.611 177.543 176.117 -0.308 0.000 1.163 29 I CA 1.038 62.077 61.300 -0.437 0.000 1.457 29 I CB 0.067 37.674 38.000 -0.656 0.000 1.092 29 I HN 0.219 nan 8.210 nan 0.000 0.434 30 G N 0.249 108.911 108.800 -0.230 0.000 2.318 30 G HA2 -0.133 3.831 3.960 0.007 0.000 0.172 30 G HA3 -0.133 3.831 3.960 0.007 0.000 0.172 30 G C 0.004 174.835 174.900 -0.116 0.000 1.002 30 G CA -0.651 44.359 45.100 -0.151 0.000 0.697 30 G HN 0.074 nan 8.290 nan 0.000 0.483 31 L N 1.319 122.470 121.223 -0.120 0.000 2.453 31 L HA 0.547 4.891 4.340 0.007 0.000 0.261 31 L C 0.425 177.272 176.870 -0.038 0.000 1.179 31 L CA -0.355 54.448 54.840 -0.061 0.000 0.813 31 L CB 0.684 42.720 42.059 -0.038 0.000 1.110 31 L HN 0.274 nan 8.230 nan 0.000 0.466 32 N N 0.506 119.190 118.700 -0.028 0.000 2.314 32 N HA 0.528 5.272 4.740 0.007 0.000 0.304 32 N C -1.205 174.296 175.510 -0.014 0.000 1.073 32 N CA -0.845 52.192 53.050 -0.022 0.000 0.822 32 N CB 1.601 40.072 38.487 -0.026 0.000 1.280 32 N HN 0.324 nan 8.380 nan 0.000 0.489 33 L N 1.319 122.538 121.223 -0.007 0.000 2.462 33 L HA 0.102 4.446 4.340 0.007 0.000 0.272 33 L C 1.032 177.896 176.870 -0.010 0.000 1.166 33 L CA 0.774 55.612 54.840 -0.004 0.000 0.880 33 L CB 0.363 42.423 42.059 0.002 0.000 1.142 33 L HN 0.781 nan 8.230 nan 0.000 0.473 34 E N 3.159 123.352 120.200 -0.012 0.000 2.431 34 E HA 0.359 4.713 4.350 0.007 0.000 0.200 34 E C 0.258 176.852 176.600 -0.011 0.000 0.995 34 E CA 0.417 56.809 56.400 -0.014 0.000 0.915 34 E CB 0.430 30.120 29.700 -0.017 0.000 0.930 34 E HN 0.884 nan 8.360 nan 0.000 0.496 35 G N -0.043 108.752 108.800 -0.009 0.000 2.340 35 G HA2 0.266 4.230 3.960 0.007 0.000 0.298 35 G HA3 0.266 4.230 3.960 0.007 0.000 0.298 35 G C -1.619 173.278 174.900 -0.006 0.000 1.498 35 G CA -0.944 44.152 45.100 -0.007 0.000 0.847 35 G HN -0.038 nan 8.290 nan 0.000 0.594 36 R N -0.673 119.824 120.500 -0.004 0.000 2.795 36 R HA 0.867 5.211 4.340 0.007 0.000 0.275 36 R C -0.876 175.423 176.300 -0.003 0.000 0.981 36 R CA -0.588 55.509 56.100 -0.005 0.000 0.917 36 R CB 2.418 32.715 30.300 -0.004 0.000 1.202 36 R HN 1.440 nan 8.270 nan 0.000 0.469 37 A N 2.098 124.915 122.820 -0.005 0.000 2.513 37 A HA 0.344 4.668 4.320 0.007 0.000 0.296 37 A C -1.348 176.232 177.584 -0.007 0.000 1.052 37 A CA -0.848 51.191 52.037 0.002 0.000 0.714 37 A CB 1.461 20.471 19.000 0.016 0.000 1.279 37 A HN 0.622 nan 8.150 nan 0.000 0.397 38 N N 1.760 120.458 118.700 -0.002 0.000 2.469 38 N HA 0.292 5.036 4.740 0.007 0.000 0.239 38 N C -0.593 174.916 175.510 -0.001 0.000 1.053 38 N CA 0.080 53.122 53.050 -0.013 0.000 0.937 38 N CB 1.491 39.974 38.487 -0.007 0.000 1.163 38 N HN 0.383 nan 8.380 nan 0.000 0.509 39 V N 2.697 122.597 119.914 -0.024 0.000 2.356 39 V HA 0.097 4.221 4.120 0.007 0.000 0.258 39 V C 1.247 177.308 176.094 -0.056 0.000 1.065 39 V CA 0.006 62.301 62.300 -0.009 0.000 0.935 39 V CB 0.687 32.480 31.823 -0.050 0.000 1.061 39 V HN 0.632 nan 8.190 nan 0.000 0.484 40 E N 3.189 123.386 120.200 -0.006 0.000 2.583 40 E HA 0.265 4.619 4.350 0.007 0.000 0.213 40 E C 1.180 177.773 176.600 -0.012 0.000 0.989 40 E CA -0.088 56.297 56.400 -0.025 0.000 0.991 40 E CB 0.663 30.362 29.700 -0.002 0.000 1.040 40 E HN 0.823 nan 8.360 nan 0.000 0.481 41 G N 1.247 110.064 108.800 0.029 0.000 2.699 41 G HA2 -0.055 3.909 3.960 0.007 0.000 0.246 41 G HA3 -0.055 3.909 3.960 0.007 0.000 0.246 41 G C 0.543 175.383 174.900 -0.101 0.000 1.219 41 G CA 0.075 45.236 45.100 0.102 0.000 0.866 41 G HN 0.307 nan 8.290 nan 0.000 0.572 42 E N -1.296 118.917 120.200 0.022 0.000 2.452 42 E HA -0.022 4.332 4.350 0.007 0.000 0.197 42 E C 1.810 178.383 176.600 -0.045 0.000 1.022 42 E CA 0.356 56.736 56.400 -0.033 0.000 0.890 42 E CB -0.198 29.523 29.700 0.036 0.000 0.918 42 E HN 0.766 nan 8.360 nan 0.000 0.496 43 W N 1.093 122.396 121.300 0.006 0.000 2.388 43 W HA 0.156 4.821 4.660 0.008 0.000 0.294 43 W C 1.754 178.279 176.519 0.010 0.000 1.212 43 W CA 0.879 58.228 57.345 0.007 0.000 1.271 43 W CB -1.080 28.381 29.460 0.003 0.000 1.126 43 W HN 0.170 nan 8.180 nan 0.000 0.535 44 A N 2.503 124.471 122.820 -1.420 0.000 1.873 44 A HA -0.102 4.222 4.320 0.007 0.000 0.218 44 A C 2.462 179.763 177.584 -0.471 0.000 1.193 44 A CA 3.042 54.324 52.037 -1.258 0.000 0.629 44 A CB -1.690 16.574 19.000 -1.226 0.000 0.826 44 A HN 0.393 nan 8.150 nan 0.000 0.447 45 G N -0.859 107.747 108.800 -0.323 0.000 2.450 45 G HA2 -0.247 3.717 3.960 0.007 0.000 0.220 45 G HA3 -0.247 3.717 3.960 0.007 0.000 0.220 45 G C 1.730 176.584 174.900 -0.076 0.000 1.130 45 G CA 1.004 46.020 45.100 -0.140 0.000 0.760 45 G HN 0.610 nan 8.290 nan 0.000 0.557 46 R N -0.490 119.976 120.500 -0.057 0.000 2.115 46 R HA 0.076 4.420 4.340 0.007 0.000 0.226 46 R C 2.579 178.891 176.300 0.021 0.000 1.100 46 R CA 0.738 56.843 56.100 0.009 0.000 0.980 46 R CB -0.232 30.104 30.300 0.060 0.000 0.875 46 R HN 0.315 nan 8.270 nan 0.000 0.445 47 V N 0.622 120.541 119.914 0.008 0.000 2.323 47 V HA -0.203 3.921 4.120 0.007 0.000 0.244 47 V C 2.491 178.594 176.094 0.016 0.000 1.041 47 V CA 2.302 64.624 62.300 0.037 0.000 1.025 47 V CB -0.524 31.333 31.823 0.057 0.000 0.656 47 V HN 0.515 nan 8.190 nan 0.000 0.451 48 T N -2.314 112.232 114.554 -0.012 0.000 3.023 48 T HA 0.166 4.520 4.350 0.007 0.000 0.266 48 T C 1.605 176.313 174.700 0.013 0.000 1.093 48 T CA 1.125 63.233 62.100 0.014 0.000 1.129 48 T CB 0.242 69.130 68.868 0.034 0.000 0.899 48 T HN 1.065 nan 8.240 nan 0.000 0.491 49 G N 0.959 109.760 108.800 0.002 0.000 2.143 49 G HA2 -0.221 3.743 3.960 0.007 0.000 0.249 49 G HA3 -0.221 3.743 3.960 0.007 0.000 0.249 49 G C 0.621 175.518 174.900 -0.005 0.000 0.981 49 G CA 0.386 45.487 45.100 0.001 0.000 0.665 49 G HN 0.554 nan 8.290 nan 0.000 0.528 50 L N -0.443 120.777 121.223 -0.004 0.000 2.354 50 L HA 0.398 4.742 4.340 0.007 0.000 0.212 50 L C 2.404 179.270 176.870 -0.008 0.000 1.091 50 L CA 1.067 55.904 54.840 -0.005 0.000 0.828 50 L CB -0.409 41.663 42.059 0.021 0.000 0.973 50 L HN 1.010 nan 8.230 nan 0.000 0.461 51 G N 0.118 108.909 108.800 -0.015 0.000 2.866 51 G HA2 -0.357 3.608 3.960 0.007 0.000 0.274 51 G HA3 -0.357 3.608 3.960 0.007 0.000 0.274 51 G C 0.353 175.240 174.900 -0.023 0.000 1.413 51 G CA 0.159 45.249 45.100 -0.017 0.000 0.997 51 G HN 0.255 nan 8.290 nan 0.000 0.559 52 S N 1.779 117.472 115.700 -0.011 0.000 2.437 52 S HA 0.479 4.953 4.470 0.007 0.000 0.304 52 S C 0.051 174.651 174.600 -0.001 0.000 1.167 52 S CA 1.108 59.302 58.200 -0.009 0.000 1.106 52 S CB 0.041 63.240 63.200 -0.001 0.000 1.099 52 S HN 0.851 nan 8.310 nan 0.000 0.524 53 Q N 4.080 123.867 119.800 -0.022 0.000 2.315 53 Q HA 0.559 4.903 4.340 0.007 0.000 0.273 53 Q C -1.872 174.094 176.000 -0.056 0.000 1.053 53 Q CA -0.831 54.969 55.803 -0.004 0.000 0.817 53 Q CB 1.797 30.534 28.738 -0.000 0.000 1.326 53 Q HN 0.666 nan 8.270 nan 0.000 0.423 54 C N 4.192 123.470 119.300 -0.036 0.000 2.432 54 C HA 0.811 5.275 4.460 0.007 0.000 0.334 54 C C -1.363 173.541 174.990 -0.143 0.000 1.155 54 C CA -0.098 58.872 59.018 -0.079 0.000 1.335 54 C CB 0.600 28.318 27.740 -0.036 0.000 1.964 54 C HN 0.696 nan 8.230 nan 0.000 0.444 55 V N 5.352 125.126 119.914 -0.234 0.000 2.789 55 V HA 0.560 4.684 4.120 0.007 0.000 0.311 55 V C -0.390 175.576 176.094 -0.214 0.000 1.073 55 V CA -0.494 61.593 62.300 -0.354 0.000 0.921 55 V CB 1.928 33.370 31.823 -0.635 0.000 1.009 55 V HN 0.849 nan 8.190 nan 0.000 0.426 56 E N 3.943 124.038 120.200 -0.174 0.000 2.151 56 E HA 0.689 5.043 4.350 0.007 0.000 0.275 56 E C -1.152 175.387 176.600 -0.102 0.000 0.936 56 E CA -0.581 55.758 56.400 -0.102 0.000 0.777 56 E CB 1.688 31.351 29.700 -0.062 0.000 1.108 56 E HN 0.729 nan 8.360 nan 0.000 0.401 57 I N 0.659 121.185 120.570 -0.073 0.000 2.846 57 I HA 0.916 5.090 4.170 0.007 0.000 0.307 57 I C -0.837 175.262 176.117 -0.031 0.000 1.053 57 I CA -0.758 60.506 61.300 -0.060 0.000 1.050 57 I CB 2.177 40.141 38.000 -0.061 0.000 1.239 57 I HN 0.516 nan 8.210 nan 0.000 0.439 62 T N 3.726 118.284 114.554 0.006 0.000 2.868 62 T HA 0.453 4.808 4.350 0.007 0.000 0.292 62 T C -1.931 172.751 174.700 -0.030 0.000 1.028 62 T CA -0.857 61.249 62.100 0.010 0.000 1.059 62 T CB 1.160 70.067 68.868 0.066 0.000 0.991 62 T HN 0.558 nan 8.240 nan 0.000 0.531 63 P HA -0.107 nan 4.420 nan 0.000 0.217 63 P C 1.051 178.302 177.300 -0.083 0.000 1.148 63 P CA 1.165 64.236 63.100 -0.048 0.000 0.828 63 P CB -0.108 31.572 31.700 -0.034 0.000 0.783 64 D N -1.905 118.431 120.400 -0.106 0.000 2.363 64 D HA 0.022 4.666 4.640 0.007 0.000 0.226 64 D C 1.507 177.530 176.300 -0.462 0.000 1.020 64 D CA 0.895 54.754 54.000 -0.235 0.000 0.892 64 D CB -1.171 39.523 40.800 -0.176 0.000 0.900 64 D HN 0.207 nan 8.370 nan 0.000 0.531 65 G N 0.017 108.657 108.800 -0.266 0.000 2.189 65 G HA2 -0.412 3.553 3.960 0.007 0.000 0.267 65 G HA3 -0.412 3.553 3.960 0.007 0.000 0.267 65 G C 0.864 175.656 174.900 -0.181 0.000 0.975 65 G CA 0.780 45.748 45.100 -0.221 0.000 0.644 65 G HN 0.595 nan 8.290 nan 0.000 0.537 66 H N -0.064 119.013 119.070 0.010 0.000 2.497 66 H HA 0.399 4.958 4.556 0.006 0.000 0.282 66 H C 1.205 176.536 175.328 0.006 0.000 1.003 66 H CA 0.865 56.917 56.048 0.007 0.000 1.307 66 H CB 0.485 30.251 29.762 0.007 0.000 1.437 66 H HN 0.381 nan 8.280 nan 0.000 0.544 67 S N 0.417 116.181 115.700 0.106 0.000 2.513 67 S HA 0.601 5.075 4.470 0.007 0.000 0.299 67 S C -0.319 174.303 174.600 0.037 0.000 1.087 67 S CA -0.929 57.313 58.200 0.070 0.000 1.012 67 S CB 2.608 65.857 63.200 0.082 0.000 1.044 67 S HN 0.227 nan 8.310 nan 0.000 0.485 68 R N 0.998 121.504 120.500 0.009 0.000 2.771 68 R HA 0.629 4.973 4.340 0.007 0.000 0.274 68 R C -1.323 174.942 176.300 -0.059 0.000 0.987 68 R CA -0.637 55.451 56.100 -0.020 0.000 0.908 68 R CB 1.771 32.058 30.300 -0.021 0.000 1.213 68 R HN 0.524 nan 8.270 nan 0.000 0.468 69 I N 1.201 121.707 120.570 -0.106 0.000 2.418 69 I HA 0.221 4.395 4.170 0.007 0.000 0.287 69 I C -0.471 175.551 176.117 -0.157 0.000 1.008 69 I CA -0.486 60.703 61.300 -0.185 0.000 1.104 69 I CB 2.130 39.897 38.000 -0.389 0.000 1.264 69 I HN 0.540 nan 8.210 nan 0.000 0.438 70 E N 7.639 127.766 120.200 -0.122 0.000 2.081 70 E HA 0.419 4.773 4.350 0.007 0.000 0.276 70 E C -1.271 175.280 176.600 -0.083 0.000 0.950 70 E CA -0.595 55.754 56.400 -0.085 0.000 0.776 70 E CB 0.917 30.581 29.700 -0.061 0.000 1.094 70 E HN 0.513 nan 8.360 nan 0.000 0.402 71 L N 3.487 124.672 121.223 -0.064 0.000 2.305 71 L HA 0.351 4.695 4.340 0.007 0.000 0.281 71 L C -0.290 176.561 176.870 -0.033 0.000 1.085 71 L CA -0.371 54.455 54.840 -0.024 0.000 0.813 71 L CB 1.460 43.536 42.059 0.027 0.000 1.157 71 L HN 0.486 nan 8.230 nan 0.000 0.436 72 S N 2.963 118.643 115.700 -0.033 0.000 2.538 72 S HA 0.585 5.059 4.470 0.007 0.000 0.288 72 S C -0.760 173.803 174.600 -0.062 0.000 1.108 72 S CA -0.829 57.320 58.200 -0.085 0.000 0.971 72 S CB 2.302 65.424 63.200 -0.131 0.000 1.041 72 S HN 0.553 nan 8.310 nan 0.000 0.483 73 R N 1.896 122.332 120.500 -0.106 0.000 2.439 73 R HA 0.472 4.816 4.340 0.007 0.000 0.310 73 R C -1.696 174.544 176.300 -0.100 0.000 0.955 73 R CA -0.578 55.499 56.100 -0.038 0.000 0.853 73 R CB 0.583 30.874 30.300 -0.016 0.000 1.171 73 R HN 0.552 nan 8.270 nan 0.000 0.449 74 F N 4.662 124.597 119.950 -0.025 0.000 2.438 74 F HA 0.131 4.662 4.527 0.007 0.000 0.356 74 F C 0.861 176.646 175.800 -0.025 0.000 1.099 74 F CA -0.122 57.860 58.000 -0.029 0.000 1.185 74 F CB 1.134 40.116 39.000 -0.030 0.000 1.115 74 F HN 0.550 nan 8.300 nan 0.000 0.526 75 L N 1.538 122.823 121.223 0.103 0.000 2.349 75 L HA 0.203 4.547 4.340 0.007 0.000 0.200 75 L C 0.491 177.421 176.870 0.099 0.000 1.064 75 L CA 0.939 55.821 54.840 0.070 0.000 0.821 75 L CB -0.037 42.031 42.059 0.016 0.000 1.027 75 L HN 0.458 nan 8.230 nan 0.000 0.476 76 T N 1.243 115.874 114.554 0.129 0.000 2.991 76 T HA 0.403 4.757 4.350 0.007 0.000 0.303 76 T C -2.767 172.053 174.700 0.200 0.000 1.015 76 T CA -1.023 61.147 62.100 0.117 0.000 1.007 76 T CB 2.640 71.540 68.868 0.053 0.000 1.034 76 T HN -0.192 nan 8.240 nan 0.000 0.446 77 P HA 0.370 nan 4.420 nan 0.000 0.276 77 P C -2.671 174.644 177.300 0.024 0.000 1.244 77 P CA -1.771 61.351 63.100 0.037 0.000 0.801 77 P CB -0.048 31.633 31.700 -0.032 0.000 1.006 78 P HA 0.025 nan 4.420 nan 0.000 0.272 78 P C 0.074 177.318 177.300 -0.094 0.000 1.240 78 P CA 0.235 63.334 63.100 -0.002 0.000 0.791 78 P CB -0.126 31.574 31.700 0.000 0.000 0.978 79 T N -1.712 112.789 114.554 -0.089 0.000 2.926 79 T HA 0.284 4.638 4.350 0.007 0.000 0.307 79 T C 1.190 175.827 174.700 -0.106 0.000 1.059 79 T CA -0.444 61.562 62.100 -0.156 0.000 1.122 79 T CB -0.145 68.663 68.868 -0.101 0.000 0.972 79 T HN 0.490 nan 8.240 nan 0.000 0.545 80 I N -1.669 118.832 120.570 -0.115 0.000 4.081 80 I HA 0.702 4.876 4.170 0.007 0.000 0.333 80 I C 0.333 176.423 176.117 -0.044 0.000 1.413 80 I CA -0.900 60.358 61.300 -0.071 0.000 1.110 80 I CB -0.078 37.879 38.000 -0.073 0.000 1.082 80 I HN 0.804 nan 8.210 nan 0.000 0.402 81 A N 0.784 123.580 122.820 -0.041 0.000 2.564 81 A HA 0.736 5.060 4.320 0.007 0.000 0.291 81 A C -2.102 175.473 177.584 -0.015 0.000 1.102 81 A CA -0.407 51.627 52.037 -0.005 0.000 0.660 81 A CB 1.685 20.703 19.000 0.030 0.000 1.283 81 A HN 0.205 nan 8.150 nan 0.000 0.430 82 D N -0.723 119.681 120.400 0.008 0.000 2.966 82 D HA 0.432 5.076 4.640 0.007 0.000 0.222 82 D C -0.564 175.745 176.300 0.014 0.000 1.292 82 D CA -0.235 53.732 54.000 -0.054 0.000 0.907 82 D CB 0.866 41.638 40.800 -0.047 0.000 1.621 82 D HN 0.638 nan 8.370 nan 0.000 0.557 83 H N 2.429 121.506 119.070 0.011 0.000 2.750 83 H HA 0.355 4.914 4.556 0.004 0.000 0.252 83 H C 0.688 176.027 175.328 0.018 0.000 1.176 83 H CA -0.371 55.687 56.048 0.017 0.000 0.987 83 H CB 0.233 30.011 29.762 0.027 0.000 1.810 83 H HN 0.213 nan 8.280 nan 0.000 0.630 84 R N 1.268 121.717 120.500 -0.085 0.000 2.127 84 R HA -0.065 4.279 4.340 0.007 0.000 0.238 84 R C 1.020 177.322 176.300 0.003 0.000 1.134 84 R CA 1.967 58.036 56.100 -0.052 0.000 0.975 84 R CB 0.063 30.316 30.300 -0.079 0.000 0.865 84 R HN 0.360 nan 8.270 nan 0.000 0.447 85 T N -2.551 112.012 114.554 0.015 0.000 3.269 85 T HA 0.516 4.870 4.350 0.007 0.000 0.269 85 T C 0.249 174.974 174.700 0.043 0.000 0.993 85 T CA -0.425 61.687 62.100 0.021 0.000 0.909 85 T CB 0.637 69.508 68.868 0.005 0.000 1.115 85 T HN 0.155 nan 8.240 nan 0.000 0.543 86 A N 3.216 126.078 122.820 0.070 0.000 2.466 86 A HA 0.554 4.878 4.320 0.007 0.000 0.238 86 A C -1.593 176.025 177.584 0.057 0.000 1.074 86 A CA -1.108 50.972 52.037 0.072 0.000 0.774 86 A CB -0.205 18.853 19.000 0.096 0.000 1.015 86 A HN 0.451 nan 8.150 nan 0.000 0.498 87 P HA 0.142 nan 4.420 nan 0.000 0.272 87 P C 0.947 178.285 177.300 0.064 0.000 1.240 87 P CA -0.432 62.700 63.100 0.053 0.000 0.791 87 P CB 0.548 32.273 31.700 0.043 0.000 0.978 88 V N 0.332 120.297 119.914 0.084 0.000 2.407 88 V HA -0.179 3.945 4.120 0.007 0.000 0.248 88 V C 1.442 177.588 176.094 0.086 0.000 1.055 88 V CA 2.025 64.393 62.300 0.113 0.000 1.049 88 V CB -1.343 30.588 31.823 0.180 0.000 0.662 88 V HN 0.690 nan 8.190 nan 0.000 0.455 89 N N 1.291 120.029 118.700 0.064 0.000 3.245 89 N HA 0.364 5.108 4.740 0.007 0.000 0.296 89 N C -0.465 175.063 175.510 0.030 0.000 1.254 89 N CA 0.488 53.564 53.050 0.044 0.000 1.190 89 N CB 0.509 39.017 38.487 0.035 0.000 1.460 89 N HN 0.380 nan 8.380 nan 0.000 0.538 90 A N 1.192 124.028 122.820 0.027 0.000 2.435 90 A HA 0.629 4.953 4.320 0.007 0.000 0.304 90 A C -0.311 177.269 177.584 -0.006 0.000 1.064 90 A CA -0.829 51.215 52.037 0.011 0.000 0.727 90 A CB 1.200 20.211 19.000 0.019 0.000 1.284 90 A HN 0.394 nan 8.150 nan 0.000 0.415 91 L N 1.725 122.932 121.223 -0.026 0.000 2.397 91 L HA 0.612 4.956 4.340 0.007 0.000 0.271 91 L C 1.059 177.881 176.870 -0.079 0.000 1.148 91 L CA 1.135 55.945 54.840 -0.050 0.000 0.825 91 L CB 0.827 42.854 42.059 -0.054 0.000 1.117 91 L HN 1.360 nan 8.230 nan 0.000 0.456 92 G N 1.161 109.893 108.800 -0.114 0.000 2.384 92 G HA2 -0.154 3.810 3.960 0.007 0.000 0.668 92 G HA3 -0.154 3.810 3.960 0.007 0.000 0.668 92 G C -1.185 173.632 174.900 -0.137 0.000 1.280 92 G CA -1.043 43.953 45.100 -0.172 0.000 0.992 92 G HN 0.292 nan 8.290 nan 0.000 0.512 93 Y N -0.251 120.018 120.300 -0.051 0.000 2.810 93 Y HA 0.296 4.848 4.550 0.005 0.000 0.332 93 Y C 1.598 177.492 175.900 -0.009 0.000 1.243 93 Y CA 1.095 59.183 58.100 -0.019 0.000 1.537 93 Y CB 0.883 39.347 38.460 0.007 0.000 1.265 93 Y HN 0.698 nan 8.280 nan 0.000 0.572 94 L N 3.138 124.444 121.223 0.138 0.000 2.488 94 L HA 0.363 4.708 4.340 0.007 0.000 0.186 94 L C -0.086 176.784 176.870 -0.000 0.000 1.124 94 L CA 0.837 55.708 54.840 0.052 0.000 0.838 94 L CB 0.192 42.262 42.059 0.018 0.000 1.107 94 L HN 0.791 nan 8.230 nan 0.000 0.494 95 R N -1.381 119.101 120.500 -0.029 0.000 2.709 95 R HA 0.586 4.930 4.340 0.007 0.000 0.270 95 R C -1.119 175.128 176.300 -0.088 0.000 1.038 95 R CA -0.314 55.734 56.100 -0.087 0.000 0.872 95 R CB 0.632 30.768 30.300 -0.272 0.000 1.259 95 R HN -0.029 nan 8.270 nan 0.000 0.473 99 T N 3.254 117.940 114.554 0.220 0.000 2.767 99 T HA 0.685 5.039 4.350 0.007 0.000 0.284 99 T C -0.517 174.258 174.700 0.124 0.000 0.973 99 T CA -0.628 61.550 62.100 0.130 0.000 0.996 99 T CB 1.100 70.011 68.868 0.072 0.000 0.927 99 T HN 0.590 nan 8.240 nan 0.000 0.456 100 V N 1.241 121.216 119.914 0.101 0.000 3.046 100 V HA 0.580 4.704 4.120 0.007 0.000 0.316 100 V C 1.254 177.382 176.094 0.056 0.000 1.104 100 V CA -0.921 61.419 62.300 0.067 0.000 1.006 100 V CB 2.003 33.856 31.823 0.050 0.000 1.058 100 V HN 0.835 nan 8.190 nan 0.000 0.440 101 E N 0.509 120.733 120.200 0.039 0.000 2.106 101 E HA -0.153 4.201 4.350 0.007 0.000 0.192 101 E C 0.076 176.699 176.600 0.038 0.000 0.984 101 E CA 1.490 57.912 56.400 0.036 0.000 0.806 101 E CB 0.286 30.001 29.700 0.024 0.000 0.750 101 E HN 0.890 nan 8.360 nan 0.000 0.458 102 D N -0.262 120.158 120.400 0.033 0.000 2.402 102 D HA 0.070 4.714 4.640 0.007 0.000 0.252 102 D C 0.309 176.631 176.300 0.037 0.000 1.294 102 D CA -0.286 53.734 54.000 0.033 0.000 0.948 102 D CB 0.790 41.603 40.800 0.021 0.000 1.202 102 D HN 0.167 nan 8.370 nan 0.000 0.561 103 I N 2.701 123.302 120.570 0.052 0.000 2.493 103 I HA -0.182 3.993 4.170 0.007 0.000 0.254 103 I C 1.113 177.258 176.117 0.046 0.000 1.160 103 I CA 1.006 62.342 61.300 0.060 0.000 1.445 103 I CB 0.421 38.470 38.000 0.082 0.000 1.086 103 I HN 0.316 nan 8.210 nan 0.000 0.433 104 D N 0.626 121.048 120.400 0.037 0.000 2.097 104 D HA -0.161 4.483 4.640 0.007 0.000 0.197 104 D C 1.307 177.616 176.300 0.016 0.000 0.984 104 D CA 0.794 54.810 54.000 0.026 0.000 0.826 104 D CB -0.269 40.544 40.800 0.021 0.000 0.973 104 D HN 0.419 nan 8.370 nan 0.000 0.460 108 S N 0.432 116.130 115.700 -0.003 0.000 2.356 108 S HA -0.237 4.237 4.470 0.007 0.000 0.223 108 S C 1.915 176.475 174.600 -0.066 0.000 1.032 108 S CA 2.602 60.786 58.200 -0.027 0.000 1.005 108 S CB -0.115 63.070 63.200 -0.025 0.000 0.867 108 S HN 0.508 nan 8.310 nan 0.000 0.449 109 R N 0.285 120.745 120.500 -0.066 0.000 2.073 109 R HA 0.065 4.409 4.340 0.007 0.000 0.234 109 R C 2.373 178.599 176.300 -0.122 0.000 1.134 109 R CA 1.566 57.594 56.100 -0.120 0.000 0.952 109 R CB -0.397 29.880 30.300 -0.038 0.000 0.850 109 R HN 0.436 nan 8.270 nan 0.000 0.433 110 L N 0.191 121.412 121.223 -0.004 0.000 2.046 110 L HA -0.155 4.189 4.340 0.007 0.000 0.208 110 L C 2.621 179.535 176.870 0.075 0.000 1.077 110 L CA 1.915 56.808 54.840 0.088 0.000 0.747 110 L CB -0.917 41.204 42.059 0.103 0.000 0.896 110 L HN 0.482 nan 8.230 nan 0.000 0.432 111 T N -2.792 111.774 114.554 0.020 0.000 2.833 111 T HA -0.195 4.159 4.350 0.007 0.000 0.269 111 T C 1.798 176.479 174.700 -0.032 0.000 1.054 111 T CA 0.965 63.072 62.100 0.013 0.000 1.135 111 T CB -0.234 68.639 68.868 0.008 0.000 0.869 111 T HN 0.253 nan 8.240 nan 0.000 0.466 112 K N 0.330 120.651 120.400 -0.131 0.000 2.147 112 K HA -0.088 4.236 4.320 0.007 0.000 0.205 112 K C 1.779 178.273 176.600 -0.176 0.000 1.049 112 K CA 1.237 57.400 56.287 -0.207 0.000 0.936 112 K CB -0.183 32.099 32.500 -0.363 0.000 0.722 112 K HN 0.526 nan 8.250 nan 0.000 0.446 113 H N -1.116 117.970 119.070 0.027 0.000 2.524 113 H HA 0.157 4.716 4.556 0.006 0.000 0.280 113 H C 1.219 176.569 175.328 0.037 0.000 1.018 113 H CA 0.806 56.874 56.048 0.033 0.000 1.165 113 H CB 0.767 30.556 29.762 0.044 0.000 1.411 113 H HN 0.498 nan 8.280 nan 0.000 0.569 114 G N -0.012 108.852 108.800 0.106 0.000 2.218 114 G HA2 -0.220 3.745 3.960 0.007 0.000 0.216 114 G HA3 -0.220 3.745 3.960 0.007 0.000 0.216 114 G C 0.694 175.621 174.900 0.045 0.000 0.994 114 G CA -0.030 45.108 45.100 0.063 0.000 0.637 114 G HN 0.681 nan 8.290 nan 0.000 0.505 115 A N 0.105 122.974 122.820 0.081 0.000 2.406 115 A HA 0.625 4.949 4.320 0.007 0.000 0.243 115 A C 0.272 177.885 177.584 0.049 0.000 1.082 115 A CA 0.724 52.803 52.037 0.069 0.000 0.786 115 A CB 0.276 19.373 19.000 0.162 0.000 1.029 115 A HN 0.506 nan 8.150 nan 0.000 0.495 116 E N 0.517 120.742 120.200 0.042 0.000 2.275 116 E HA 0.386 4.740 4.350 0.007 0.000 0.270 116 E C -1.223 175.414 176.600 0.061 0.000 0.882 116 E CA -0.587 55.838 56.400 0.042 0.000 0.758 116 E CB 1.840 31.556 29.700 0.027 0.000 1.195 116 E HN 0.601 nan 8.360 nan 0.000 0.419 117 L N 2.616 123.878 121.223 0.065 0.000 2.485 117 L HA 0.010 4.354 4.340 0.007 0.000 0.275 117 L C 1.091 178.010 176.870 0.082 0.000 1.207 117 L CA 0.026 54.916 54.840 0.082 0.000 0.855 117 L CB 0.657 42.757 42.059 0.068 0.000 1.114 117 L HN 0.534 nan 8.230 nan 0.000 0.485 118 V N 2.343 122.326 119.914 0.114 0.000 2.575 118 V HA 0.088 4.212 4.120 0.007 0.000 0.242 118 V C 1.172 177.315 176.094 0.082 0.000 1.045 118 V CA 1.445 63.813 62.300 0.113 0.000 1.065 118 V CB 0.113 32.047 31.823 0.184 0.000 0.717 118 V HN 0.989 nan 8.190 nan 0.000 0.467 119 G N 0.221 109.065 108.800 0.072 0.000 3.414 119 G HA2 0.511 4.476 3.960 0.007 0.000 0.189 119 G HA3 0.511 4.476 3.960 0.007 0.000 0.189 119 G C -0.396 174.522 174.900 0.031 0.000 1.329 119 G CA 0.110 45.227 45.100 0.028 0.000 0.851 119 G HN 0.478 nan 8.290 nan 0.000 0.671 120 E N -1.457 118.754 120.200 0.017 0.000 2.423 120 E HA 0.577 4.931 4.350 0.007 0.000 0.269 120 E C -1.466 175.152 176.600 0.029 0.000 0.948 120 E CA -0.855 55.559 56.400 0.025 0.000 0.802 120 E CB 1.914 31.623 29.700 0.015 0.000 1.339 120 E HN 0.169 nan 8.360 nan 0.000 0.445 121 V N 1.501 121.436 119.914 0.036 0.000 2.455 121 V HA 0.201 4.325 4.120 0.007 0.000 0.273 121 V C -0.203 175.910 176.094 0.033 0.000 1.045 121 V CA -0.397 61.931 62.300 0.047 0.000 0.976 121 V CB 0.786 32.640 31.823 0.050 0.000 0.993 121 V HN 0.424 nan 8.190 nan 0.000 0.475 122 V N 5.074 125.010 119.914 0.036 0.000 2.628 122 V HA 0.439 4.564 4.120 0.007 0.000 0.306 122 V C -0.138 175.969 176.094 0.022 0.000 1.045 122 V CA -0.691 61.622 62.300 0.020 0.000 0.905 122 V CB 1.823 33.651 31.823 0.009 0.000 0.997 122 V HN 0.925 nan 8.190 nan 0.000 0.436 123 Q N 2.389 122.181 119.800 -0.012 0.000 2.271 123 Q HA 0.408 4.753 4.340 0.007 0.000 0.258 123 Q C -1.771 174.166 176.000 -0.105 0.000 0.936 123 Q CA -0.651 55.122 55.803 -0.050 0.000 0.909 123 Q CB 1.445 30.152 28.738 -0.051 0.000 1.253 123 Q HN 0.755 nan 8.270 nan 0.000 0.440 124 Y N 5.145 125.215 120.300 -0.383 0.000 2.434 124 Y HA 0.184 4.738 4.550 0.006 0.000 0.341 124 Y C 0.189 175.876 175.900 -0.355 0.000 0.965 124 Y CA 0.110 57.930 58.100 -0.467 0.000 1.205 124 Y CB 0.219 38.100 38.460 -0.965 0.000 1.121 124 Y HN 1.018 nan 8.280 nan 0.000 0.507 125 E N 1.885 121.686 120.200 -0.665 0.000 3.360 125 E HA -0.419 3.935 4.350 0.007 0.000 0.397 125 E C 0.025 176.482 176.600 -0.238 0.000 1.549 125 E CA 1.818 57.939 56.400 -0.464 0.000 1.539 125 E CB -0.735 28.620 29.700 -0.575 0.000 1.621 125 E HN 0.832 nan 8.360 nan 0.000 0.465 126 N N -0.069 118.536 118.700 -0.157 0.000 2.291 126 N HA 0.191 4.935 4.740 0.007 0.000 0.244 126 N C 0.133 175.642 175.510 -0.002 0.000 1.216 126 N CA 0.441 53.452 53.050 -0.065 0.000 0.879 126 N CB 1.131 39.592 38.487 -0.044 0.000 1.167 126 N HN 0.070 nan 8.380 nan 0.000 0.515 127 S N -0.310 115.397 115.700 0.013 0.000 2.452 127 S HA 0.204 4.679 4.470 0.007 0.000 0.225 127 S C -0.184 174.583 174.600 0.279 0.000 1.057 127 S CA 0.425 58.728 58.200 0.172 0.000 0.949 127 S CB 0.035 63.431 63.200 0.326 0.000 0.836 127 S HN 0.637 nan 8.310 nan 0.000 0.518 128 Y N -0.415 119.973 120.300 0.148 0.000 2.725 128 Y HA 0.748 5.301 4.550 0.006 0.000 0.333 128 Y C -1.179 174.789 175.900 0.114 0.000 1.242 128 Y CA -1.703 56.465 58.100 0.114 0.000 1.059 128 Y CB 0.721 39.241 38.460 0.100 0.000 1.306 128 Y HN -0.275 nan 8.280 nan 0.000 0.454 129 R N 1.643 122.321 120.500 0.298 0.000 2.750 129 R HA 0.882 5.226 4.340 0.007 0.000 0.281 129 R C -1.416 175.051 176.300 0.279 0.000 0.972 129 R CA -0.949 55.266 56.100 0.192 0.000 0.912 129 R CB 2.715 33.086 30.300 0.118 0.000 1.187 129 R HN 0.873 nan 8.270 nan 0.000 0.464 130 L N -1.294 120.061 121.223 0.221 0.000 2.600 130 L HA 0.913 5.257 4.340 0.007 0.000 0.257 130 L C -1.097 175.861 176.870 0.147 0.000 1.048 130 L CA -0.960 54.007 54.840 0.212 0.000 0.869 130 L CB 2.153 44.374 42.059 0.269 0.000 1.482 130 L HN 0.931 nan 8.230 nan 0.000 0.408 131 C N -2.040 117.367 119.300 0.179 0.000 3.312 131 C HA 0.722 5.186 4.460 0.007 0.000 0.332 131 C C -1.768 173.440 174.990 0.364 0.000 1.340 131 C CA -0.696 58.425 59.018 0.171 0.000 1.265 131 C CB 1.255 29.080 27.740 0.142 0.000 1.563 131 C HN 0.807 nan 8.230 nan 0.000 0.471 132 Y N 1.051 121.403 120.300 0.085 0.000 2.352 132 Y HA 0.839 5.391 4.550 0.003 0.000 0.339 132 Y C 0.078 176.030 175.900 0.086 0.000 0.992 132 Y CA -1.510 56.642 58.100 0.087 0.000 1.100 132 Y CB 1.636 40.139 38.460 0.071 0.000 1.192 132 Y HN 0.928 nan 8.280 nan 0.000 0.458 133 I N 3.343 124.047 120.570 0.223 0.000 2.769 133 I HA 0.518 4.692 4.170 0.007 0.000 0.298 133 I C -0.997 175.182 176.117 0.103 0.000 1.128 133 I CA -0.937 60.458 61.300 0.158 0.000 1.031 133 I CB 1.666 39.767 38.000 0.168 0.000 1.235 133 I HN 0.512 nan 8.210 nan 0.000 0.423 134 R N 4.697 125.232 120.500 0.059 0.000 2.229 134 R HA 0.498 4.842 4.340 0.007 0.000 0.328 134 R C 0.052 176.303 176.300 -0.081 0.000 1.009 134 R CA -0.302 55.791 56.100 -0.012 0.000 0.864 134 R CB 1.658 31.950 30.300 -0.013 0.000 1.085 134 R HN 0.855 nan 8.270 nan 0.000 0.453 135 G N 1.409 110.054 108.800 -0.259 0.000 3.134 135 G HA2 0.112 4.076 3.960 0.007 0.000 0.158 135 G HA3 0.112 4.076 3.960 0.007 0.000 0.158 135 G C -0.467 173.945 174.900 -0.814 0.000 1.334 135 G CA -0.415 44.264 45.100 -0.701 0.000 1.001 135 G HN 0.411 nan 8.290 nan 0.000 0.600 136 V N 1.270 120.319 119.914 -1.441 0.000 2.625 136 V HA 0.085 4.210 4.120 0.007 0.000 0.305 136 V C 0.804 176.668 176.094 -0.383 0.000 1.055 136 V CA 1.617 63.489 62.300 -0.712 0.000 1.209 136 V CB -0.146 31.320 31.823 -0.595 0.000 0.877 136 V HN 0.884 nan 8.190 nan 0.000 0.489 137 E N 4.092 124.159 120.200 -0.221 0.000 2.660 137 E HA -0.287 4.067 4.350 0.007 0.000 0.260 137 E C 1.083 177.609 176.600 -0.123 0.000 1.122 137 E CA 0.641 56.961 56.400 -0.134 0.000 0.755 137 E CB -1.595 28.047 29.700 -0.096 0.000 1.345 137 E HN 1.673 nan 8.360 nan 0.000 0.421 138 G N -0.300 108.410 108.800 -0.150 0.000 2.168 138 G HA2 -0.353 3.612 3.960 0.007 0.000 0.263 138 G HA3 -0.353 3.612 3.960 0.007 0.000 0.263 138 G C 0.389 175.231 174.900 -0.096 0.000 0.977 138 G CA 0.368 45.405 45.100 -0.105 0.000 0.659 138 G HN 0.414 nan 8.290 nan 0.000 0.533 139 I N 0.687 121.177 120.570 -0.134 0.000 2.683 139 I HA 0.181 4.355 4.170 0.007 0.000 0.286 139 I C 0.991 177.079 176.117 -0.050 0.000 1.175 139 I CA -0.586 60.671 61.300 -0.071 0.000 1.429 139 I CB 0.661 38.633 38.000 -0.047 0.000 1.371 139 I HN 0.162 nan 8.210 nan 0.000 0.569 140 L N 8.775 129.992 121.223 -0.010 0.000 2.367 140 L HA 0.429 4.773 4.340 0.007 0.000 0.275 140 L C -0.397 176.472 176.870 -0.002 0.000 1.129 140 L CA 0.716 55.540 54.840 -0.027 0.000 0.839 140 L CB 0.081 42.096 42.059 -0.072 0.000 1.133 140 L HN 0.388 nan 8.230 nan 0.000 0.453 141 I N 3.629 124.216 120.570 0.027 0.000 2.769 141 I HA 0.528 4.702 4.170 0.007 0.000 0.298 141 I C 0.168 176.329 176.117 0.073 0.000 1.128 141 I CA -0.722 60.653 61.300 0.126 0.000 1.031 141 I CB 2.240 40.461 38.000 0.367 0.000 1.235 141 I HN 0.701 nan 8.210 nan 0.000 0.423 142 G N 5.333 114.174 108.800 0.068 0.000 2.417 142 G HA2 0.810 4.774 3.960 0.007 0.000 0.334 142 G HA3 0.810 4.774 3.960 0.007 0.000 0.334 142 G C -1.230 173.815 174.900 0.241 0.000 1.150 142 G CA -0.458 44.737 45.100 0.157 0.000 0.923 142 G HN 0.407 nan 8.290 nan 0.000 0.485 143 L N 0.459 121.833 121.223 0.252 0.000 2.422 143 L HA 0.811 5.155 4.340 0.007 0.000 0.264 143 L C -0.013 176.971 176.870 0.190 0.000 0.984 143 L CA -0.982 53.995 54.840 0.228 0.000 0.819 143 L CB 2.370 44.546 42.059 0.195 0.000 1.330 143 L HN 0.724 nan 8.230 nan 0.000 0.410 144 A N 1.815 124.730 122.820 0.159 0.000 2.539 144 A HA 0.761 5.085 4.320 0.007 0.000 0.296 144 A C -1.529 176.132 177.584 0.128 0.000 1.073 144 A CA -0.494 51.628 52.037 0.143 0.000 0.700 144 A CB 2.379 21.416 19.000 0.062 0.000 1.296 144 A HN 0.722 nan 8.150 nan 0.000 0.405 145 E N 0.885 121.177 120.200 0.153 0.000 2.256 145 E HA 0.395 4.749 4.350 0.007 0.000 0.268 145 E C -1.112 175.585 176.600 0.161 0.000 0.877 145 E CA -0.365 56.112 56.400 0.128 0.000 0.757 145 E CB 1.425 31.192 29.700 0.111 0.000 1.183 145 E HN 0.668 nan 8.360 nan 0.000 0.418 146 E N 3.772 124.045 120.200 0.122 0.000 2.229 146 E HA 0.231 4.585 4.350 0.007 0.000 0.283 146 E C -0.440 176.234 176.600 0.123 0.000 1.030 146 E CA -0.281 56.201 56.400 0.137 0.000 0.836 146 E CB 1.174 30.927 29.700 0.089 0.000 1.068 146 E HN 0.378 nan 8.360 nan 0.000 0.401 147 L N 2.872 124.179 121.223 0.140 0.000 2.292 147 L HA 0.425 4.769 4.340 0.007 0.000 0.284 147 L C 0.909 177.824 176.870 0.075 0.000 1.065 147 L CA -0.145 54.752 54.840 0.094 0.000 0.806 147 L CB 0.700 42.808 42.059 0.082 0.000 1.175 147 L HN 0.840 nan 8.230 nan 0.000 0.431 148 G N 0.000 108.833 108.800 0.055 0.000 5.446 148 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 148 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 148 G CA 0.000 45.127 45.100 0.045 0.000 0.502 148 G HN 0.000 nan 8.290 nan 0.000 0.925