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 2wws_1_C DATA FIRST_RESID 4 DATA SEQUENCE SEVVKVKQAS IPAPGSILSQ PNTEQSPAIV LPFQFEATTF GTAETAAQVS DATA SEQUENCE LQTADPITKL TAPYRHAQIV ECKAILTPTD LAVSNPLTVY LAWVPANSPA DATA SEQUENCE TPTQILRVYG GQSFVLGGAI SAAKTIEVPL NLDSVNRMLK DSVTYTDTPK DATA SEQUENCE LLAYSRAPTN PSKIPTASIQ ISGRIRLSKP MLIAN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.588 174.600 -0.020 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 5 E N 1.265 121.452 120.200 -0.022 0.000 2.413 5 E HA 0.403 4.753 4.350 0.000 0.000 0.203 5 E C -0.390 176.190 176.600 -0.033 0.000 0.957 5 E CA 0.641 57.026 56.400 -0.025 0.000 0.950 5 E CB 0.794 30.481 29.700 -0.022 0.000 0.957 5 E HN 0.390 nan 8.360 nan 0.000 0.497 6 V N 0.684 120.578 119.914 -0.034 0.000 2.638 6 V HA 0.466 4.586 4.120 0.000 0.000 0.306 6 V C -1.099 174.969 176.094 -0.043 0.000 1.052 6 V CA -1.012 61.262 62.300 -0.043 0.000 0.885 6 V CB 1.995 33.795 31.823 -0.038 0.000 0.999 6 V HN -0.101 nan 8.190 nan 0.000 0.424 7 V N 5.270 125.148 119.914 -0.060 0.000 2.531 7 V HA 0.583 4.703 4.120 0.000 0.000 0.301 7 V C -0.403 175.653 176.094 -0.064 0.000 1.034 7 V CA -0.593 61.674 62.300 -0.054 0.000 0.865 7 V CB 1.701 33.490 31.823 -0.057 0.000 0.995 7 V HN 0.902 nan 8.190 nan 0.000 0.424 8 K N 5.669 126.048 120.400 -0.035 0.000 2.281 8 K HA 0.606 4.926 4.320 0.000 0.000 0.272 8 K C -1.393 175.210 176.600 0.005 0.000 1.048 8 K CA -0.497 55.777 56.287 -0.022 0.000 0.898 8 K CB 1.469 33.962 32.500 -0.011 0.000 1.128 8 K HN 0.581 nan 8.250 nan 0.000 0.460 9 V N 5.689 125.617 119.914 0.023 0.000 2.294 9 V HA 0.190 4.310 4.120 0.000 0.000 0.272 9 V C 0.143 176.311 176.094 0.122 0.000 1.027 9 V CA -0.831 61.524 62.300 0.091 0.000 0.823 9 V CB 0.833 32.766 31.823 0.183 0.000 1.030 9 V HN 0.721 nan 8.190 nan 0.000 0.457 10 K N 3.126 123.575 120.400 0.082 0.000 2.436 10 K HA 0.138 4.458 4.320 0.000 0.000 0.275 10 K C 0.264 176.915 176.600 0.086 0.000 0.999 10 K CA -0.000 56.332 56.287 0.075 0.000 0.980 10 K CB 0.711 33.235 32.500 0.040 0.000 0.919 10 K HN 0.734 nan 8.250 nan 0.000 0.484 11 Q N 2.056 121.913 119.800 0.096 0.000 2.259 11 Q HA 0.305 4.645 4.340 0.000 0.000 0.249 11 Q C -0.980 175.030 176.000 0.018 0.000 0.914 11 Q CA -0.671 55.179 55.803 0.079 0.000 0.904 11 Q CB 1.324 30.157 28.738 0.158 0.000 1.213 11 Q HN 0.686 nan 8.270 nan 0.000 0.428 12 A N 2.799 125.580 122.820 -0.065 0.000 2.462 12 A HA 0.480 4.800 4.320 0.000 0.000 0.243 12 A C -0.470 177.084 177.584 -0.049 0.000 1.076 12 A CA 0.445 52.408 52.037 -0.123 0.000 0.773 12 A CB 0.219 18.995 19.000 -0.374 0.000 1.010 12 A HN 0.870 nan 8.150 nan 0.000 0.493 13 S N 0.622 116.381 115.700 0.099 0.000 2.636 13 S HA 0.703 5.173 4.470 0.000 0.000 0.268 13 S C -0.874 173.859 174.600 0.221 0.000 1.159 13 S CA -0.443 57.873 58.200 0.195 0.000 0.815 13 S CB 1.084 64.347 63.200 0.105 0.000 1.130 13 S HN 1.822 nan 8.310 nan 0.000 0.471 14 I N -1.695 118.973 120.570 0.164 0.000 2.647 14 I HA 0.677 4.847 4.170 0.000 0.000 0.295 14 I C -2.973 173.174 176.117 0.050 0.000 1.078 14 I CA -2.608 58.743 61.300 0.085 0.000 1.048 14 I CB 0.892 38.909 38.000 0.029 0.000 1.239 14 I HN 0.554 nan 8.210 nan 0.000 0.421 15 P HA 0.243 nan 4.420 nan 0.000 0.262 15 P C -0.211 177.095 177.300 0.011 0.000 1.199 15 P CA 0.020 63.129 63.100 0.015 0.000 0.763 15 P CB 0.840 32.544 31.700 0.008 0.000 0.790 16 A N 4.888 127.714 122.820 0.010 0.000 3.106 16 A HA 0.394 4.714 4.320 0.000 0.000 0.227 16 A C -1.372 176.211 177.584 -0.002 0.000 0.920 16 A CA -0.826 51.216 52.037 0.008 0.000 1.088 16 A CB -0.038 18.974 19.000 0.020 0.000 1.233 16 A HN 0.224 nan 8.150 nan 0.000 0.503 17 P HA -0.240 nan 4.420 nan 0.000 0.229 17 P C 0.970 178.245 177.300 -0.040 0.000 1.147 17 P CA 3.018 66.103 63.100 -0.025 0.000 0.949 17 P CB 0.080 31.767 31.700 -0.021 0.000 0.786 18 G N -1.324 107.459 108.800 -0.029 0.000 3.129 18 G HA2 -0.105 3.855 3.960 0.000 0.000 0.385 18 G HA3 -0.105 3.855 3.960 0.000 0.000 0.385 18 G C -0.204 174.658 174.900 -0.062 0.000 1.046 18 G CA -0.254 44.822 45.100 -0.040 0.000 0.933 18 G HN 0.225 nan 8.290 nan 0.000 0.424 19 S N 1.474 117.164 115.700 -0.017 0.000 2.546 19 S HA 0.442 4.912 4.470 0.000 0.000 0.290 19 S C 1.213 175.818 174.600 0.008 0.000 1.290 19 S CA 0.592 58.794 58.200 0.003 0.000 1.069 19 S CB 0.534 63.757 63.200 0.038 0.000 0.846 19 S HN 1.265 nan 8.310 nan 0.000 0.495 20 I N -0.330 120.238 120.570 -0.005 0.000 2.910 20 I HA 0.624 4.794 4.170 0.000 0.000 0.310 20 I C -0.679 175.538 176.117 0.166 0.000 1.043 20 I CA -1.529 59.797 61.300 0.043 0.000 1.053 20 I CB 0.852 38.769 38.000 -0.138 0.000 1.242 20 I HN 0.246 nan 8.210 nan 0.000 0.452 21 L N 2.017 123.412 121.223 0.287 0.000 2.464 21 L HA 0.277 4.617 4.340 0.000 0.000 0.264 21 L C 0.662 177.605 176.870 0.121 0.000 1.199 21 L CA 0.656 55.602 54.840 0.177 0.000 0.818 21 L CB 0.961 43.117 42.059 0.161 0.000 1.102 21 L HN 0.723 nan 8.230 nan 0.000 0.473 22 S N 0.229 115.975 115.700 0.076 0.000 2.608 22 S HA 0.570 5.040 4.470 0.000 0.000 0.291 22 S C -0.499 174.120 174.600 0.031 0.000 1.146 22 S CA -0.665 57.563 58.200 0.048 0.000 1.043 22 S CB 1.166 64.386 63.200 0.033 0.000 1.037 22 S HN 0.529 nan 8.310 nan 0.000 0.520 23 Q N 2.322 122.128 119.800 0.011 0.000 2.257 23 Q HA 0.579 4.919 4.340 0.000 0.000 0.262 23 Q C -2.156 173.838 176.000 -0.010 0.000 0.997 23 Q CA -1.582 54.214 55.803 -0.012 0.000 0.873 23 Q CB 0.868 29.579 28.738 -0.046 0.000 1.312 23 Q HN 0.554 nan 8.270 nan 0.000 0.450 24 P HA 0.088 nan 4.420 nan 0.000 0.277 24 P C -0.556 176.737 177.300 -0.012 0.000 1.240 24 P CA -0.355 62.739 63.100 -0.009 0.000 0.798 24 P CB 0.722 32.417 31.700 -0.009 0.000 0.979 25 N N 1.261 119.956 118.700 -0.008 0.000 3.105 25 N HA 0.011 4.751 4.740 0.000 0.000 0.309 25 N C -0.023 175.482 175.510 -0.009 0.000 1.291 25 N CA 0.172 53.217 53.050 -0.008 0.000 1.153 25 N CB -0.164 38.320 38.487 -0.005 0.000 1.447 25 N HN 0.558 nan 8.380 nan 0.000 0.555 26 T N -2.535 112.012 114.554 -0.012 0.000 2.841 26 T HA 0.380 4.730 4.350 0.000 0.000 0.276 26 T C -0.204 174.488 174.700 -0.014 0.000 1.003 26 T CA -0.802 61.291 62.100 -0.011 0.000 0.995 26 T CB 0.829 69.691 68.868 -0.011 0.000 1.260 26 T HN 0.006 nan 8.240 nan 0.000 0.581 27 E N 2.136 122.329 120.200 -0.012 0.000 2.059 27 E HA 0.278 4.628 4.350 0.000 0.000 0.262 27 E C 0.266 176.855 176.600 -0.018 0.000 1.230 27 E CA -0.244 56.149 56.400 -0.012 0.000 0.951 27 E CB -0.125 29.570 29.700 -0.008 0.000 1.038 27 E HN 0.562 nan 8.360 nan 0.000 0.425 28 Q N 1.572 121.358 119.800 -0.024 0.000 2.582 28 Q HA 0.631 4.971 4.340 0.000 0.000 0.173 28 Q C 0.040 176.023 176.000 -0.029 0.000 1.068 28 Q CA -0.909 54.873 55.803 -0.036 0.000 0.917 28 Q CB 0.144 28.852 28.738 -0.050 0.000 2.945 28 Q HN 0.392 nan 8.270 nan 0.000 0.448 29 S N -1.468 114.210 115.700 -0.037 0.000 2.638 29 S HA 0.820 5.290 4.470 0.000 0.000 0.274 29 S C -2.585 172.000 174.600 -0.026 0.000 1.157 29 S CA -1.173 57.013 58.200 -0.024 0.000 0.826 29 S CB 0.830 64.020 63.200 -0.015 0.000 1.139 29 S HN 0.661 nan 8.310 nan 0.000 0.474 30 P HA 0.760 nan 4.420 nan 0.000 0.282 30 P C -0.867 176.414 177.300 -0.031 0.000 1.259 30 P CA -0.480 62.608 63.100 -0.020 0.000 0.826 30 P CB 1.451 33.143 31.700 -0.013 0.000 1.064 31 A N 1.145 123.942 122.820 -0.038 0.000 2.389 31 A HA 0.764 5.084 4.320 0.000 0.000 0.293 31 A C -0.789 176.747 177.584 -0.080 0.000 1.186 31 A CA -0.877 51.115 52.037 -0.074 0.000 0.828 31 A CB 1.094 20.057 19.000 -0.061 0.000 1.369 31 A HN 0.608 nan 8.150 nan 0.000 0.446 32 I N -0.460 120.030 120.570 -0.133 0.000 2.910 32 I HA 0.638 4.808 4.170 0.000 0.000 0.310 32 I C -1.407 174.656 176.117 -0.089 0.000 1.043 32 I CA -1.016 60.225 61.300 -0.099 0.000 1.053 32 I CB 2.188 40.118 38.000 -0.118 0.000 1.242 32 I HN 0.317 nan 8.210 nan 0.000 0.452 33 V N 6.697 126.587 119.914 -0.040 0.000 2.409 33 V HA 0.415 4.535 4.120 0.000 0.000 0.290 33 V C -0.363 175.740 176.094 0.016 0.000 1.017 33 V CA -0.430 61.861 62.300 -0.015 0.000 0.841 33 V CB 1.465 33.289 31.823 0.001 0.000 1.003 33 V HN 0.457 nan 8.190 nan 0.000 0.426 34 L N 8.217 129.459 121.223 0.033 0.000 2.331 34 L HA 0.679 5.019 4.340 0.000 0.000 0.275 34 L C -2.193 174.766 176.870 0.147 0.000 1.022 34 L CA -1.486 53.400 54.840 0.077 0.000 0.812 34 L CB 2.812 44.918 42.059 0.077 0.000 1.257 34 L HN 0.434 nan 8.230 nan 0.000 0.435 35 P HA 0.542 nan 4.420 nan 0.000 0.285 35 P C -1.576 175.930 177.300 0.344 0.000 1.285 35 P CA -0.477 62.753 63.100 0.216 0.000 0.854 35 P CB 1.982 33.742 31.700 0.099 0.000 1.180 36 F N -2.497 117.500 119.950 0.079 0.000 2.703 36 F HA 0.640 5.167 4.527 -0.000 0.000 0.308 36 F C -1.791 174.105 175.800 0.161 0.000 1.126 36 F CA -0.968 57.102 58.000 0.117 0.000 0.959 36 F CB 1.603 40.679 39.000 0.127 0.000 1.297 36 F HN 0.380 nan 8.300 nan 0.000 0.441 37 Q N 3.774 123.630 119.800 0.095 0.000 2.487 37 Q HA 0.479 4.819 4.340 0.000 0.000 0.234 37 Q C -2.230 173.902 176.000 0.219 0.000 0.828 37 Q CA -0.550 55.246 55.803 -0.011 0.000 0.907 37 Q CB 1.754 30.440 28.738 -0.087 0.000 1.462 37 Q HN 0.813 nan 8.270 nan 0.000 0.442 38 F N -0.060 119.920 119.950 0.050 0.000 2.618 38 F HA 0.688 5.215 4.527 0.000 0.000 0.332 38 F C -0.368 175.452 175.800 0.034 0.000 1.061 38 F CA -1.240 56.801 58.000 0.068 0.000 0.974 38 F CB 1.333 40.406 39.000 0.122 0.000 1.310 38 F HN 0.348 nan 8.300 nan 0.000 0.491 39 E N 0.995 121.249 120.200 0.090 0.000 2.152 39 E HA 0.449 4.799 4.350 0.000 0.000 0.285 39 E C 0.242 176.809 176.600 -0.055 0.000 1.043 39 E CA -0.171 56.201 56.400 -0.047 0.000 0.839 39 E CB 1.489 31.190 29.700 0.001 0.000 1.069 39 E HN 0.835 nan 8.360 nan 0.000 0.399 40 A N 3.727 126.425 122.820 -0.204 0.000 1.850 40 A HA 0.054 4.374 4.320 0.000 0.000 0.212 40 A C 0.988 178.499 177.584 -0.122 0.000 1.208 40 A CA 1.491 53.438 52.037 -0.150 0.000 0.609 40 A CB -0.063 18.797 19.000 -0.233 0.000 0.860 40 A HN 0.680 nan 8.150 nan 0.000 0.448 41 T N -4.145 110.276 114.554 -0.221 0.000 2.787 41 T HA 0.584 4.934 4.350 0.000 0.000 0.297 41 T C -0.413 174.022 174.700 -0.443 0.000 1.221 41 T CA 0.098 62.010 62.100 -0.314 0.000 1.006 41 T CB 1.342 69.959 68.868 -0.417 0.000 1.328 41 T HN 0.738 nan 8.240 nan 0.000 0.509 42 T N -1.575 112.682 114.554 -0.495 0.000 2.888 42 T HA 0.770 5.120 4.350 0.000 0.000 0.288 42 T C -0.620 173.736 174.700 -0.572 0.000 1.063 42 T CA -0.680 61.167 62.100 -0.421 0.000 1.010 42 T CB 1.595 70.356 68.868 -0.178 0.000 1.214 42 T HN 0.459 nan 8.240 nan 0.000 0.533 43 F N -0.807 119.119 119.950 -0.040 0.000 2.671 43 F HA 0.410 4.937 4.527 0.000 0.000 0.303 43 F C 2.515 178.281 175.800 -0.057 0.000 0.935 43 F CA 0.174 58.140 58.000 -0.056 0.000 1.136 43 F CB -0.623 38.333 39.000 -0.073 0.000 0.929 43 F HN 0.760 nan 8.300 nan 0.000 0.659 44 G N 0.072 108.957 108.800 0.143 0.000 2.475 44 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 44 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 44 G C 1.573 176.497 174.900 0.041 0.000 1.125 44 G CA 1.926 47.066 45.100 0.065 0.000 0.755 44 G HN 0.298 nan 8.290 nan 0.000 0.565 45 T N 0.797 115.373 114.554 0.038 0.000 2.502 45 T HA 0.250 4.600 4.350 0.000 0.000 0.258 45 T C 1.175 175.891 174.700 0.026 0.000 1.146 45 T CA 1.607 63.721 62.100 0.024 0.000 1.208 45 T CB -0.267 68.611 68.868 0.015 0.000 0.864 45 T HN 0.630 nan 8.240 nan 0.000 0.402 46 A N -0.052 122.790 122.820 0.037 0.000 2.535 46 A HA 0.578 4.898 4.320 0.000 0.000 0.296 46 A C -0.776 176.839 177.584 0.050 0.000 1.248 46 A CA -0.677 51.381 52.037 0.035 0.000 0.686 46 A CB 0.596 19.616 19.000 0.033 0.000 1.315 46 A HN 0.368 nan 8.150 nan 0.000 0.460 47 E N 0.807 121.037 120.200 0.051 0.000 2.614 47 E HA 0.144 4.494 4.350 0.000 0.000 0.245 47 E C -0.792 175.888 176.600 0.134 0.000 1.039 47 E CA 0.509 56.954 56.400 0.076 0.000 0.948 47 E CB 0.088 29.864 29.700 0.126 0.000 0.937 47 E HN 0.406 nan 8.360 nan 0.000 0.498 48 T N 3.690 118.335 114.554 0.152 0.000 2.749 48 T HA 0.500 4.850 4.350 0.000 0.000 0.287 48 T C -0.549 174.361 174.700 0.349 0.000 0.970 48 T CA -0.387 61.845 62.100 0.220 0.000 0.980 48 T CB 1.334 70.371 68.868 0.282 0.000 0.924 48 T HN 0.476 nan 8.240 nan 0.000 0.456 49 A N 2.800 125.796 122.820 0.294 0.000 2.943 49 A HA 0.752 5.072 4.320 0.000 0.000 0.327 49 A C 0.081 177.757 177.584 0.153 0.000 1.141 49 A CA -0.693 51.531 52.037 0.312 0.000 0.773 49 A CB 0.163 19.285 19.000 0.203 0.000 1.143 49 A HN 0.938 nan 8.150 nan 0.000 0.463 50 A N 1.704 124.607 122.820 0.138 0.000 2.311 50 A HA 0.822 5.142 4.320 0.000 0.000 0.334 50 A C -0.262 177.348 177.584 0.044 0.000 1.139 50 A CA -0.628 51.447 52.037 0.062 0.000 0.830 50 A CB 0.780 19.789 19.000 0.015 0.000 1.234 50 A HN 0.967 nan 8.150 nan 0.000 0.483 51 Q N 0.948 120.764 119.800 0.026 0.000 2.350 51 Q HA 0.582 4.922 4.340 0.000 0.000 0.255 51 Q C -1.682 174.334 176.000 0.028 0.000 0.951 51 Q CA -0.671 55.141 55.803 0.015 0.000 0.751 51 Q CB 1.257 30.008 28.738 0.021 0.000 1.296 51 Q HN 0.334 nan 8.270 nan 0.000 0.453 52 V N 2.277 122.203 119.914 0.021 0.000 2.644 52 V HA 0.346 4.466 4.120 0.000 0.000 0.295 52 V C 0.718 176.877 176.094 0.107 0.000 1.053 52 V CA 0.025 62.373 62.300 0.080 0.000 0.987 52 V CB 1.628 33.509 31.823 0.097 0.000 1.006 52 V HN 0.984 nan 8.190 nan 0.000 0.472 53 S N 3.250 119.033 115.700 0.140 0.000 2.754 53 S HA 0.263 4.733 4.470 0.000 0.000 0.247 53 S C 0.781 175.483 174.600 0.169 0.000 1.031 53 S CA -0.403 57.883 58.200 0.144 0.000 1.014 53 S CB 0.189 63.448 63.200 0.099 0.000 0.918 53 S HN 0.472 nan 8.310 nan 0.000 0.519 54 L N 0.895 122.257 121.223 0.230 0.000 4.318 54 L HA -0.489 3.851 4.340 0.000 0.000 0.053 54 L C 2.310 179.227 176.870 0.078 0.000 3.708 54 L CA 2.648 57.614 54.840 0.209 0.000 1.241 54 L CB -2.332 39.868 42.059 0.235 0.000 3.179 54 L HN 0.615 nan 8.230 nan 0.000 0.854 55 Q N -0.882 118.955 119.800 0.062 0.000 2.221 55 Q HA -0.385 3.955 4.340 0.000 0.000 0.220 55 Q C 1.673 177.676 176.000 0.005 0.000 1.057 55 Q CA 4.371 60.190 55.803 0.027 0.000 0.949 55 Q CB -0.270 28.500 28.738 0.054 0.000 1.077 55 Q HN 0.879 nan 8.270 nan 0.000 0.436 56 T N -2.517 112.049 114.554 0.020 0.000 2.976 56 T HA 0.334 4.684 4.350 0.000 0.000 0.257 56 T C 0.641 175.331 174.700 -0.017 0.000 1.051 56 T CA 0.315 62.418 62.100 0.005 0.000 1.141 56 T CB -0.123 68.757 68.868 0.020 0.000 0.881 56 T HN 0.471 nan 8.240 nan 0.000 0.461 57 A N 3.875 126.691 122.820 -0.008 0.000 2.404 57 A HA 0.435 4.755 4.320 0.000 0.000 0.273 57 A C 0.376 177.860 177.584 -0.166 0.000 1.144 57 A CA -0.681 51.331 52.037 -0.042 0.000 0.806 57 A CB -0.089 18.935 19.000 0.040 0.000 1.080 57 A HN 0.716 nan 8.150 nan 0.000 0.509 58 D N 3.990 124.290 120.400 -0.166 0.000 2.377 58 D HA 0.174 4.814 4.640 0.000 0.000 0.245 58 D C -2.013 174.049 176.300 -0.397 0.000 1.196 58 D CA -1.257 52.606 54.000 -0.228 0.000 0.962 58 D CB 0.345 41.066 40.800 -0.133 0.000 1.127 58 D HN 0.324 nan 8.370 nan 0.000 0.471 59 P HA 0.045 nan 4.420 nan 0.000 0.245 59 P C 1.481 178.605 177.300 -0.294 0.000 1.206 59 P CA 0.295 63.232 63.100 -0.271 0.000 0.781 59 P CB -0.216 31.396 31.700 -0.146 0.000 0.994 60 I N -1.152 119.142 120.570 -0.460 0.000 3.434 60 I HA -0.028 4.142 4.170 0.000 0.000 0.308 60 I C 0.947 176.894 176.117 -0.284 0.000 1.269 60 I CA 1.094 62.122 61.300 -0.454 0.000 1.265 60 I CB -1.050 36.598 38.000 -0.588 0.000 1.005 60 I HN -0.120 nan 8.210 nan 0.000 0.554 61 T N -3.118 111.313 114.554 -0.206 0.000 3.028 61 T HA 0.196 4.546 4.350 0.000 0.000 0.250 61 T C 1.512 176.155 174.700 -0.095 0.000 0.979 61 T CA -0.335 61.688 62.100 -0.128 0.000 1.004 61 T CB -0.224 68.578 68.868 -0.111 0.000 1.120 61 T HN 0.291 nan 8.240 nan 0.000 0.482 62 K N 1.364 121.705 120.400 -0.099 0.000 2.515 62 K HA 0.229 4.549 4.320 0.000 0.000 0.196 62 K C 1.751 178.319 176.600 -0.054 0.000 1.038 62 K CA 0.491 56.736 56.287 -0.069 0.000 0.967 62 K CB -0.155 32.309 32.500 -0.060 0.000 0.780 62 K HN 0.392 nan 8.250 nan 0.000 0.483 63 L N 0.639 121.826 121.223 -0.060 0.000 2.298 63 L HA -0.044 4.296 4.340 0.000 0.000 0.209 63 L C 2.216 179.111 176.870 0.042 0.000 1.084 63 L CA 1.033 55.865 54.840 -0.013 0.000 0.816 63 L CB -0.070 41.958 42.059 -0.052 0.000 0.967 63 L HN 0.210 nan 8.230 nan 0.000 0.460 64 T N -3.831 110.724 114.554 0.002 0.000 3.086 64 T HA 0.214 4.564 4.350 0.000 0.000 0.250 64 T C 1.671 176.377 174.700 0.011 0.000 1.074 64 T CA 0.455 62.595 62.100 0.067 0.000 0.988 64 T CB 0.374 69.248 68.868 0.010 0.000 0.988 64 T HN 0.168 nan 8.240 nan 0.000 0.530 65 A N 3.475 126.261 122.820 -0.057 0.000 1.908 65 A HA 0.054 4.374 4.320 0.000 0.000 0.218 65 A C 0.693 178.182 177.584 -0.158 0.000 1.181 65 A CA 1.251 53.233 52.037 -0.091 0.000 0.627 65 A CB -1.459 17.487 19.000 -0.090 0.000 0.818 65 A HN 0.604 nan 8.150 nan 0.000 0.445 66 P HA 0.074 nan 4.420 nan 0.000 0.245 66 P C -0.549 176.386 177.300 -0.607 0.000 1.206 66 P CA 0.593 63.387 63.100 -0.510 0.000 0.781 66 P CB 0.013 31.295 31.700 -0.697 0.000 0.994 67 Y N 0.520 120.821 120.300 0.002 0.000 2.621 67 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 67 Y C 1.530 177.444 175.900 0.024 0.000 1.074 67 Y CA -1.225 56.886 58.100 0.018 0.000 1.149 67 Y CB 1.178 39.653 38.460 0.024 0.000 1.302 67 Y HN -0.251 nan 8.280 nan 0.000 0.501 68 R N 0.618 121.249 120.500 0.218 0.000 2.734 68 R HA 0.366 4.706 4.340 0.000 0.000 0.395 68 R C -1.585 174.840 176.300 0.209 0.000 1.096 68 R CA -0.403 55.786 56.100 0.148 0.000 1.071 68 R CB -0.144 30.211 30.300 0.091 0.000 1.348 68 R HN 0.823 nan 8.270 nan 0.000 0.600 69 H N 0.186 119.310 119.070 0.091 0.000 3.225 69 H HA 0.410 4.966 4.556 0.000 0.000 0.338 69 H C -1.813 173.537 175.328 0.037 0.000 1.433 69 H CA -0.086 55.998 56.048 0.060 0.000 1.648 69 H CB 1.081 30.868 29.762 0.042 0.000 2.064 69 H HN 0.443 nan 8.280 nan 0.000 0.587 70 A N 3.975 126.674 122.820 -0.202 0.000 2.288 70 A HA 0.593 4.913 4.320 0.000 0.000 0.320 70 A C -0.713 176.709 177.584 -0.270 0.000 1.217 70 A CA -0.667 51.262 52.037 -0.179 0.000 0.840 70 A CB 1.253 20.202 19.000 -0.085 0.000 1.179 70 A HN 0.633 nan 8.150 nan 0.000 0.504 71 Q N 2.984 122.651 119.800 -0.221 0.000 2.290 71 Q HA 0.441 4.781 4.340 0.000 0.000 0.269 71 Q C -1.351 174.594 176.000 -0.091 0.000 1.016 71 Q CA -0.496 55.202 55.803 -0.175 0.000 0.754 71 Q CB 1.423 30.058 28.738 -0.171 0.000 1.247 71 Q HN 0.846 nan 8.270 nan 0.000 0.451 72 I N 4.891 125.420 120.570 -0.069 0.000 2.587 72 I HA -0.053 4.117 4.170 0.000 0.000 0.284 72 I C 0.444 176.556 176.117 -0.009 0.000 1.134 72 I CA 0.150 61.441 61.300 -0.015 0.000 1.410 72 I CB 1.144 39.145 38.000 0.002 0.000 1.392 72 I HN 0.702 nan 8.210 nan 0.000 0.545 73 V N 7.150 127.075 119.914 0.019 0.000 2.500 73 V HA 0.073 4.193 4.120 0.000 0.000 0.243 73 V C 0.569 176.662 176.094 -0.002 0.000 1.039 73 V CA 1.645 63.948 62.300 0.005 0.000 1.053 73 V CB -0.185 31.646 31.823 0.014 0.000 0.695 73 V HN 0.935 nan 8.190 nan 0.000 0.463 74 E N -1.299 118.912 120.200 0.019 0.000 2.412 74 E HA 0.544 4.894 4.350 0.000 0.000 0.279 74 E C -1.391 175.210 176.600 0.001 0.000 0.984 74 E CA -0.634 55.757 56.400 -0.014 0.000 0.788 74 E CB 1.749 31.438 29.700 -0.017 0.000 1.277 74 E HN 0.128 nan 8.360 nan 0.000 0.455 75 C N 1.683 120.943 119.300 -0.066 0.000 3.283 75 C HA 0.744 5.204 4.460 0.000 0.000 0.359 75 C C -2.163 172.742 174.990 -0.141 0.000 1.160 75 C CA -0.292 58.682 59.018 -0.073 0.000 1.232 75 C CB 0.972 28.677 27.740 -0.058 0.000 1.571 75 C HN 1.012 nan 8.230 nan 0.000 0.522 76 K N 3.830 124.203 120.400 -0.047 0.000 2.551 76 K HA 0.856 5.176 4.320 0.000 0.000 0.269 76 K C -1.211 175.524 176.600 0.226 0.000 0.949 76 K CA -0.464 55.853 56.287 0.051 0.000 0.849 76 K CB 1.749 34.253 32.500 0.008 0.000 1.411 76 K HN 1.166 nan 8.250 nan 0.000 0.432 77 A N 2.904 125.953 122.820 0.383 0.000 2.304 77 A HA 0.644 4.964 4.320 0.000 0.000 0.323 77 A C -0.616 177.030 177.584 0.104 0.000 1.195 77 A CA -0.947 51.255 52.037 0.274 0.000 0.826 77 A CB 0.229 19.400 19.000 0.285 0.000 1.184 77 A HN 0.675 nan 8.150 nan 0.000 0.496 78 I N 2.847 123.424 120.570 0.013 0.000 2.404 78 I HA 0.318 4.488 4.170 0.000 0.000 0.293 78 I C -0.527 175.571 176.117 -0.031 0.000 0.992 78 I CA -0.377 60.908 61.300 -0.025 0.000 1.149 78 I CB 1.586 39.556 38.000 -0.050 0.000 1.315 78 I HN 0.525 nan 8.210 nan 0.000 0.446 79 L N 5.658 126.854 121.223 -0.045 0.000 2.309 79 L HA 0.532 4.872 4.340 0.000 0.000 0.282 79 L C -0.663 176.186 176.870 -0.035 0.000 1.036 79 L CA -0.134 54.692 54.840 -0.023 0.000 0.806 79 L CB 1.804 43.820 42.059 -0.072 0.000 1.220 79 L HN 0.591 nan 8.230 nan 0.000 0.429 80 T N 4.156 118.710 114.554 0.001 0.000 2.965 80 T HA 0.403 4.753 4.350 0.000 0.000 0.306 80 T C -2.597 172.108 174.700 0.010 0.000 0.991 80 T CA -1.076 61.018 62.100 -0.011 0.000 1.001 80 T CB 1.873 70.731 68.868 -0.017 0.000 0.984 80 T HN 0.269 nan 8.240 nan 0.000 0.446 81 P HA 0.554 nan 4.420 nan 0.000 0.281 81 P C -0.435 176.864 177.300 -0.002 0.000 1.249 81 P CA -0.385 62.715 63.100 -0.001 0.000 0.810 81 P CB 0.853 32.542 31.700 -0.019 0.000 1.008 82 T N 0.100 114.655 114.554 0.002 0.000 2.932 82 T HA 0.121 4.471 4.350 0.000 0.000 0.289 82 T C 1.009 175.706 174.700 -0.005 0.000 1.039 82 T CA -0.426 61.673 62.100 -0.001 0.000 1.024 82 T CB 0.774 69.645 68.868 0.004 0.000 1.090 82 T HN 0.486 nan 8.240 nan 0.000 0.496 83 D N 1.311 121.708 120.400 -0.006 0.000 2.280 83 D HA -0.165 4.475 4.640 0.000 0.000 0.206 83 D C 1.663 177.959 176.300 -0.007 0.000 0.988 83 D CA 0.873 54.869 54.000 -0.007 0.000 0.886 83 D CB 0.127 40.923 40.800 -0.007 0.000 0.914 83 D HN 0.200 nan 8.370 nan 0.000 0.473 84 L N 1.027 122.247 121.223 -0.005 0.000 2.056 84 L HA -0.059 4.281 4.340 0.000 0.000 0.207 84 L C 2.740 179.605 176.870 -0.009 0.000 1.078 84 L CA 1.449 56.286 54.840 -0.005 0.000 0.749 84 L CB -1.273 40.785 42.059 -0.001 0.000 0.901 84 L HN 0.101 nan 8.230 nan 0.000 0.433 85 A N -1.032 121.783 122.820 -0.010 0.000 2.239 85 A HA -0.016 4.304 4.320 0.000 0.000 0.209 85 A C 2.279 179.851 177.584 -0.020 0.000 1.171 85 A CA 0.515 52.541 52.037 -0.018 0.000 0.768 85 A CB -0.393 18.596 19.000 -0.019 0.000 0.790 85 A HN 0.218 nan 8.150 nan 0.000 0.478 86 V N 0.553 120.457 119.914 -0.016 0.000 2.490 86 V HA -0.176 3.944 4.120 0.000 0.000 0.250 86 V C 2.275 178.359 176.094 -0.016 0.000 1.061 86 V CA 2.233 64.524 62.300 -0.016 0.000 1.064 86 V CB -0.404 31.411 31.823 -0.013 0.000 0.670 86 V HN 0.786 nan 8.190 nan 0.000 0.461 87 S N -2.229 113.462 115.700 -0.016 0.000 2.730 87 S HA 0.264 4.734 4.470 0.000 0.000 0.244 87 S C 0.395 174.984 174.600 -0.018 0.000 1.022 87 S CA -0.275 57.915 58.200 -0.016 0.000 1.014 87 S CB -0.061 63.132 63.200 -0.012 0.000 0.963 87 S HN 0.471 nan 8.310 nan 0.000 0.540 88 N N 3.160 121.847 118.700 -0.022 0.000 2.642 88 N HA 0.342 5.082 4.740 0.000 0.000 0.308 88 N C -2.913 172.574 175.510 -0.038 0.000 1.914 88 N CA -1.486 51.549 53.050 -0.026 0.000 0.893 88 N CB 1.117 39.591 38.487 -0.021 0.000 1.322 88 N HN 0.259 nan 8.380 nan 0.000 0.490 89 P HA -0.049 nan 4.420 nan 0.000 0.268 89 P C -0.538 176.712 177.300 -0.083 0.000 1.189 89 P CA 0.331 63.397 63.100 -0.056 0.000 0.771 89 P CB 0.853 32.525 31.700 -0.048 0.000 0.822 90 L N -1.804 119.350 121.223 -0.115 0.000 2.671 90 L HA 0.701 5.041 4.340 0.000 0.000 0.259 90 L C -1.331 175.401 176.870 -0.231 0.000 1.021 90 L CA -0.853 53.878 54.840 -0.181 0.000 0.871 90 L CB 1.960 43.896 42.059 -0.206 0.000 1.472 90 L HN 0.181 nan 8.230 nan 0.000 0.410 91 T N 0.998 115.350 114.554 -0.336 0.000 2.824 91 T HA 0.695 5.045 4.350 0.000 0.000 0.282 91 T C -0.351 173.959 174.700 -0.650 0.000 0.993 91 T CA -0.482 61.383 62.100 -0.392 0.000 0.967 91 T CB 2.082 70.738 68.868 -0.352 0.000 0.960 91 T HN 0.472 nan 8.240 nan 0.000 0.441 92 V N 2.735 122.326 119.914 -0.537 0.000 2.881 92 V HA 0.581 4.701 4.120 0.000 0.000 0.316 92 V C -1.325 174.576 176.094 -0.321 0.000 1.070 92 V CA -0.926 61.032 62.300 -0.570 0.000 0.976 92 V CB 1.650 33.242 31.823 -0.384 0.000 1.038 92 V HN 0.762 nan 8.190 nan 0.000 0.446 93 Y N 2.721 122.964 120.300 -0.094 0.000 2.329 93 Y HA 0.697 5.247 4.550 0.000 0.000 0.328 93 Y C -0.506 175.392 175.900 -0.003 0.000 0.992 93 Y CA -1.384 56.683 58.100 -0.055 0.000 1.151 93 Y CB 1.552 40.024 38.460 0.021 0.000 1.150 93 Y HN 0.334 nan 8.280 nan 0.000 0.450 94 L N 2.353 123.654 121.223 0.131 0.000 2.330 94 L HA 0.969 5.309 4.340 0.000 0.000 0.271 94 L C -0.603 176.266 176.870 -0.002 0.000 1.013 94 L CA -0.989 53.893 54.840 0.070 0.000 0.816 94 L CB 2.030 44.190 42.059 0.169 0.000 1.287 94 L HN 0.716 nan 8.230 nan 0.000 0.435 95 A N 1.835 124.611 122.820 -0.073 0.000 2.572 95 A HA 0.475 4.795 4.320 0.000 0.000 0.303 95 A C -2.323 175.219 177.584 -0.070 0.000 1.059 95 A CA -0.635 51.389 52.037 -0.022 0.000 0.788 95 A CB 0.066 19.062 19.000 -0.006 0.000 1.282 95 A HN 0.532 nan 8.150 nan 0.000 0.397 96 W N 2.153 123.485 121.300 0.053 0.000 2.349 96 W HA 0.550 5.210 4.660 0.000 0.000 0.309 96 W C 0.167 176.717 176.519 0.051 0.000 1.083 96 W CA -0.242 57.137 57.345 0.057 0.000 1.224 96 W CB 2.123 31.616 29.460 0.055 0.000 1.256 96 W HN 0.953 nan 8.180 nan 0.000 0.461 97 V N 2.358 122.429 119.914 0.262 0.000 2.876 97 V HA 0.679 4.799 4.120 0.000 0.000 0.312 97 V C -2.516 173.680 176.094 0.169 0.000 1.085 97 V CA -3.422 58.986 62.300 0.179 0.000 0.945 97 V CB 1.998 33.887 31.823 0.110 0.000 1.017 97 V HN 0.334 nan 8.190 nan 0.000 0.428 98 P HA 0.127 nan 4.420 nan 0.000 0.266 98 P C 1.048 178.406 177.300 0.098 0.000 1.215 98 P CA 0.887 64.053 63.100 0.110 0.000 0.763 98 P CB 1.278 33.027 31.700 0.081 0.000 0.806 99 A N 5.303 128.186 122.820 0.105 0.000 1.968 99 A HA -0.290 4.030 4.320 0.000 0.000 0.227 99 A C 1.522 179.147 177.584 0.069 0.000 1.381 99 A CA 2.553 54.643 52.037 0.089 0.000 0.697 99 A CB -1.534 17.520 19.000 0.091 0.000 0.836 99 A HN 0.735 nan 8.150 nan 0.000 0.497 100 N N -0.264 118.475 118.700 0.065 0.000 2.416 100 N HA 0.102 4.842 4.740 0.000 0.000 0.215 100 N C -0.039 175.498 175.510 0.046 0.000 1.208 100 N CA 0.780 53.862 53.050 0.052 0.000 0.834 100 N CB -0.386 38.132 38.487 0.051 0.000 1.072 100 N HN 0.302 nan 8.380 nan 0.000 0.472 101 S N 0.654 116.383 115.700 0.049 0.000 2.508 101 S HA 0.414 4.884 4.470 0.000 0.000 0.284 101 S C -1.568 173.051 174.600 0.032 0.000 1.192 101 S CA -1.324 56.902 58.200 0.043 0.000 1.070 101 S CB 1.118 64.350 63.200 0.053 0.000 1.004 101 S HN -0.001 nan 8.310 nan 0.000 0.493 102 P HA 0.105 nan 4.420 nan 0.000 0.228 102 P C -0.101 177.204 177.300 0.009 0.000 1.151 102 P CA 0.396 63.505 63.100 0.015 0.000 0.770 102 P CB -0.051 31.657 31.700 0.012 0.000 0.786 103 A N 0.190 123.018 122.820 0.013 0.000 2.498 103 A HA 0.385 4.705 4.320 0.000 0.000 0.239 103 A C 0.609 178.191 177.584 -0.003 0.000 1.068 103 A CA 0.514 52.553 52.037 0.004 0.000 0.766 103 A CB -0.322 18.686 19.000 0.013 0.000 1.003 103 A HN 0.206 nan 8.150 nan 0.000 0.497 104 T N 0.843 115.385 114.554 -0.021 0.000 2.893 104 T HA 0.582 4.932 4.350 0.000 0.000 0.291 104 T C -2.068 172.600 174.700 -0.054 0.000 1.028 104 T CA -1.755 60.325 62.100 -0.032 0.000 0.995 104 T CB 1.710 70.551 68.868 -0.044 0.000 1.051 104 T HN 0.243 nan 8.240 nan 0.000 0.470 105 P HA -0.271 nan 4.420 nan 0.000 0.226 105 P C 1.651 178.849 177.300 -0.170 0.000 1.154 105 P CA 2.692 65.765 63.100 -0.045 0.000 0.901 105 P CB -0.152 31.532 31.700 -0.026 0.000 0.788 106 T N -4.348 110.010 114.554 -0.326 0.000 2.951 106 T HA -0.118 4.232 4.350 0.000 0.000 0.268 106 T C 1.564 176.156 174.700 -0.180 0.000 1.073 106 T CA 0.883 62.709 62.100 -0.456 0.000 1.134 106 T CB -0.753 67.876 68.868 -0.399 0.000 0.884 106 T HN 0.283 nan 8.240 nan 0.000 0.479 107 Q N 0.213 119.943 119.800 -0.117 0.000 2.360 107 Q HA 0.256 4.596 4.340 0.000 0.000 0.202 107 Q C 1.688 177.637 176.000 -0.084 0.000 0.915 107 Q CA -0.312 55.442 55.803 -0.082 0.000 0.943 107 Q CB -0.140 28.562 28.738 -0.059 0.000 1.064 107 Q HN 0.387 nan 8.270 nan 0.000 0.511 108 I N 0.938 121.464 120.570 -0.074 0.000 2.181 108 I HA -0.357 3.813 4.170 0.000 0.000 0.240 108 I C 1.821 177.840 176.117 -0.163 0.000 1.006 108 I CA 1.852 63.098 61.300 -0.090 0.000 1.284 108 I CB -1.020 36.947 38.000 -0.056 0.000 0.990 108 I HN 0.331 nan 8.210 nan 0.000 0.408 109 L N -0.021 121.035 121.223 -0.279 0.000 2.642 109 L HA -0.116 4.224 4.340 0.000 0.000 0.236 109 L C 2.034 178.817 176.870 -0.146 0.000 1.169 109 L CA 1.134 55.810 54.840 -0.273 0.000 0.851 109 L CB -0.648 41.191 42.059 -0.367 0.000 0.968 109 L HN 0.171 nan 8.230 nan 0.000 0.453 110 R N -0.508 119.934 120.500 -0.097 0.000 2.509 110 R HA 0.220 4.560 4.340 0.000 0.000 0.300 110 R C -0.515 175.778 176.300 -0.013 0.000 0.985 110 R CA -0.086 55.985 56.100 -0.048 0.000 1.092 110 R CB 0.800 31.076 30.300 -0.039 0.000 1.237 110 R HN 0.194 nan 8.270 nan 0.000 0.546 111 V N -1.604 118.302 119.914 -0.014 0.000 2.409 111 V HA 0.292 4.412 4.120 0.000 0.000 0.291 111 V C -0.346 175.787 176.094 0.065 0.000 1.020 111 V CA -1.342 60.979 62.300 0.036 0.000 0.848 111 V CB 0.872 32.712 31.823 0.028 0.000 0.990 111 V HN 0.172 nan 8.190 nan 0.000 0.430 112 Y N 5.413 125.706 120.300 -0.013 0.000 2.831 112 Y HA 0.311 4.861 4.550 0.000 0.000 0.378 112 Y C 1.405 177.307 175.900 0.003 0.000 1.332 112 Y CA 1.788 59.883 58.100 -0.007 0.000 1.693 112 Y CB -0.263 38.198 38.460 0.002 0.000 1.191 112 Y HN 1.482 nan 8.280 nan 0.000 0.516 113 G N 2.986 111.567 108.800 -0.365 0.000 2.192 113 G HA2 -0.191 3.769 3.960 0.000 0.000 0.193 113 G HA3 -0.191 3.769 3.960 0.000 0.000 0.193 113 G C 0.572 175.379 174.900 -0.155 0.000 0.999 113 G CA -0.282 44.637 45.100 -0.301 0.000 0.659 113 G HN 1.213 nan 8.290 nan 0.000 0.503 114 G N -0.251 108.468 108.800 -0.136 0.000 2.559 114 G HA2 0.458 4.418 3.960 0.000 0.000 0.235 114 G HA3 0.458 4.418 3.960 0.000 0.000 0.235 114 G C -0.054 174.725 174.900 -0.201 0.000 1.266 114 G CA 0.472 45.486 45.100 -0.144 0.000 0.847 114 G HN 0.525 nan 8.290 nan 0.000 0.583 115 Q N -0.814 118.844 119.800 -0.237 0.000 2.451 115 Q HA 0.550 4.890 4.340 0.000 0.000 0.281 115 Q C -0.909 174.822 176.000 -0.448 0.000 1.099 115 Q CA -0.758 54.810 55.803 -0.391 0.000 0.806 115 Q CB 2.445 30.880 28.738 -0.505 0.000 1.419 115 Q HN 0.554 nan 8.270 nan 0.000 0.427 116 S N 1.664 117.059 115.700 -0.509 0.000 2.733 116 S HA 0.615 5.085 4.470 0.000 0.000 0.307 116 S C -1.552 172.852 174.600 -0.327 0.000 1.127 116 S CA -0.493 57.593 58.200 -0.191 0.000 1.097 116 S CB 0.155 63.403 63.200 0.081 0.000 1.003 116 S HN 0.372 nan 8.310 nan 0.000 0.477 117 F N 2.845 122.832 119.950 0.061 0.000 2.422 117 F HA 0.558 5.085 4.527 0.000 0.000 0.333 117 F C 0.348 176.103 175.800 -0.075 0.000 1.095 117 F CA -1.186 56.807 58.000 -0.012 0.000 1.038 117 F CB 1.843 40.829 39.000 -0.023 0.000 1.156 117 F HN 0.318 nan 8.300 nan 0.000 0.483 118 V N 5.986 125.976 119.914 0.128 0.000 2.266 118 V HA 0.436 4.556 4.120 0.000 0.000 0.271 118 V C -0.600 175.494 176.094 -0.001 0.000 1.032 118 V CA -0.528 61.778 62.300 0.010 0.000 0.806 118 V CB -0.023 31.801 31.823 0.003 0.000 1.052 118 V HN 0.630 nan 8.190 nan 0.000 0.449 119 L N 7.113 128.315 121.223 -0.036 0.000 2.453 119 L HA 0.591 4.931 4.340 0.000 0.000 0.272 119 L C 1.328 178.171 176.870 -0.044 0.000 1.182 119 L CA 1.036 55.850 54.840 -0.042 0.000 0.858 119 L CB 0.071 42.094 42.059 -0.060 0.000 1.120 119 L HN 0.918 nan 8.230 nan 0.000 0.474 120 G N 2.092 110.873 108.800 -0.032 0.000 2.806 120 G HA2 0.037 3.997 3.960 0.000 0.000 0.236 120 G HA3 0.037 3.997 3.960 0.000 0.000 0.236 120 G C 0.759 175.643 174.900 -0.027 0.000 1.387 120 G CA -0.224 44.860 45.100 -0.028 0.000 0.884 120 G HN 1.374 nan 8.290 nan 0.000 0.560 121 G N -0.844 107.942 108.800 -0.023 0.000 3.639 121 G HA2 0.063 4.023 3.960 0.000 0.000 0.224 121 G HA3 0.063 4.023 3.960 0.000 0.000 0.224 121 G C 1.864 176.754 174.900 -0.016 0.000 1.339 121 G CA 2.504 47.591 45.100 -0.021 0.000 0.933 121 G HN 2.723 nan 8.290 nan 0.000 0.568 122 A N 0.073 122.884 122.820 -0.014 0.000 2.199 122 A HA 0.548 4.868 4.320 0.000 0.000 0.300 122 A C 1.890 179.470 177.584 -0.008 0.000 1.308 122 A CA 1.214 53.246 52.037 -0.009 0.000 0.886 122 A CB -0.173 18.824 19.000 -0.004 0.000 1.139 122 A HN 0.982 nan 8.150 nan 0.000 0.513 123 I N -2.002 118.565 120.570 -0.005 0.000 2.628 123 I HA 0.024 4.194 4.170 0.000 0.000 0.255 123 I C 1.616 177.729 176.117 -0.006 0.000 1.119 123 I CA 1.689 62.986 61.300 -0.005 0.000 1.448 123 I CB 0.068 38.066 38.000 -0.003 0.000 1.133 123 I HN 0.457 nan 8.210 nan 0.000 0.438 124 S N 0.874 116.571 115.700 -0.005 0.000 2.593 124 S HA 0.429 4.899 4.470 0.000 0.000 0.236 124 S C 0.869 175.461 174.600 -0.012 0.000 0.991 124 S CA -0.050 58.145 58.200 -0.008 0.000 0.963 124 S CB 0.031 63.227 63.200 -0.006 0.000 0.865 124 S HN 0.439 nan 8.310 nan 0.000 0.488 125 A N 1.423 124.236 122.820 -0.012 0.000 2.250 125 A HA 0.576 4.896 4.320 0.000 0.000 0.284 125 A C 1.168 178.738 177.584 -0.023 0.000 1.269 125 A CA 0.348 52.374 52.037 -0.017 0.000 0.834 125 A CB -0.738 18.253 19.000 -0.016 0.000 1.146 125 A HN 1.473 nan 8.150 nan 0.000 0.509 126 A N -1.455 121.348 122.820 -0.028 0.000 2.734 126 A HA -0.024 4.296 4.320 0.000 0.000 0.296 126 A C -0.063 177.501 177.584 -0.032 0.000 1.474 126 A CA 1.217 53.237 52.037 -0.028 0.000 0.735 126 A CB -1.965 17.023 19.000 -0.021 0.000 1.062 126 A HN 0.731 nan 8.150 nan 0.000 0.463 127 K N 0.473 120.846 120.400 -0.045 0.000 2.581 127 K HA 0.398 4.718 4.320 0.000 0.000 0.249 127 K C -0.177 176.379 176.600 -0.073 0.000 0.966 127 K CA -0.296 55.961 56.287 -0.051 0.000 0.811 127 K CB 1.388 33.859 32.500 -0.048 0.000 1.223 127 K HN 0.416 nan 8.250 nan 0.000 0.438 128 T N 3.443 117.957 114.554 -0.066 0.000 2.819 128 T HA 0.018 4.368 4.350 0.000 0.000 0.282 128 T C 0.837 175.467 174.700 -0.117 0.000 1.013 128 T CA 0.534 62.587 62.100 -0.079 0.000 1.159 128 T CB -0.125 68.707 68.868 -0.060 0.000 1.007 128 T HN 0.309 nan 8.240 nan 0.000 0.514 129 I N 3.282 123.750 120.570 -0.170 0.000 2.404 129 I HA 0.318 4.488 4.170 0.000 0.000 0.293 129 I C 0.515 176.511 176.117 -0.201 0.000 0.992 129 I CA -0.598 60.542 61.300 -0.267 0.000 1.149 129 I CB 1.691 39.363 38.000 -0.547 0.000 1.315 129 I HN 0.582 nan 8.210 nan 0.000 0.446 130 E N 5.120 125.235 120.200 -0.142 0.000 2.171 130 E HA 0.491 4.841 4.350 0.000 0.000 0.271 130 E C -1.292 175.313 176.600 0.008 0.000 0.916 130 E CA -0.597 55.773 56.400 -0.051 0.000 0.774 130 E CB 2.704 32.387 29.700 -0.029 0.000 1.128 130 E HN 0.253 nan 8.360 nan 0.000 0.403 131 V N 5.805 125.783 119.914 0.107 0.000 2.327 131 V HA 0.251 4.371 4.120 0.000 0.000 0.272 131 V C -2.137 174.133 176.094 0.294 0.000 1.019 131 V CA -1.657 60.777 62.300 0.223 0.000 0.814 131 V CB 0.905 32.927 31.823 0.331 0.000 1.040 131 V HN 0.585 nan 8.190 nan 0.000 0.440 132 P HA 0.125 nan 4.420 nan 0.000 0.272 132 P C -0.508 176.684 177.300 -0.180 0.000 1.230 132 P CA -0.248 62.854 63.100 0.003 0.000 0.788 132 P CB 1.782 33.465 31.700 -0.027 0.000 0.949 133 L N 2.768 123.684 121.223 -0.511 0.000 2.264 133 L HA 0.266 4.606 4.340 0.000 0.000 0.289 133 L C 0.442 177.067 176.870 -0.409 0.000 1.044 133 L CA -0.594 53.711 54.840 -0.892 0.000 0.807 133 L CB 0.510 41.733 42.059 -1.393 0.000 1.192 133 L HN 0.425 nan 8.230 nan 0.000 0.425 134 N N 5.219 123.763 118.700 -0.260 0.000 2.399 134 N HA -0.009 4.731 4.740 0.000 0.000 0.259 134 N C 0.413 175.848 175.510 -0.125 0.000 1.160 134 N CA -0.392 52.579 53.050 -0.132 0.000 0.946 134 N CB 0.958 39.412 38.487 -0.055 0.000 1.156 134 N HN 0.619 nan 8.380 nan 0.000 0.489 135 L N 3.218 124.369 121.223 -0.119 0.000 2.821 135 L HA 0.013 4.354 4.340 0.000 0.000 0.254 135 L C 0.841 177.672 176.870 -0.065 0.000 1.151 135 L CA 0.817 55.598 54.840 -0.098 0.000 0.937 135 L CB -0.397 41.608 42.059 -0.089 0.000 1.141 135 L HN 0.491 nan 8.230 nan 0.000 0.425 136 D N -3.362 117.009 120.400 -0.048 0.000 2.489 136 D HA 0.055 4.695 4.640 0.000 0.000 0.231 136 D C 1.996 178.287 176.300 -0.014 0.000 1.114 136 D CA 0.433 54.416 54.000 -0.028 0.000 0.842 136 D CB 0.702 41.492 40.800 -0.017 0.000 1.133 136 D HN 0.157 nan 8.370 nan 0.000 0.506 137 S N 0.141 115.835 115.700 -0.010 0.000 2.395 137 S HA 0.014 4.484 4.470 0.000 0.000 0.225 137 S C 1.021 175.632 174.600 0.019 0.000 1.027 137 S CA 0.652 58.864 58.200 0.020 0.000 0.965 137 S CB 0.112 63.337 63.200 0.041 0.000 0.812 137 S HN 0.115 nan 8.310 nan 0.000 0.482 138 V N -0.193 119.720 119.914 -0.003 0.000 3.181 138 V HA 0.559 4.679 4.120 0.000 0.000 0.314 138 V C -0.386 175.685 176.094 -0.038 0.000 1.173 138 V CA -1.322 60.979 62.300 0.001 0.000 1.052 138 V CB 1.149 32.988 31.823 0.027 0.000 1.123 138 V HN 0.369 nan 8.190 nan 0.000 0.454 139 N N -0.069 118.601 118.700 -0.050 0.000 2.472 139 N HA 0.335 5.075 4.740 0.000 0.000 0.277 139 N C 0.718 176.155 175.510 -0.123 0.000 1.081 139 N CA -0.765 52.212 53.050 -0.123 0.000 0.973 139 N CB 1.183 39.558 38.487 -0.187 0.000 1.105 139 N HN 0.641 nan 8.380 nan 0.000 0.470 140 R N 2.002 122.413 120.500 -0.147 0.000 2.275 140 R HA 0.134 4.474 4.340 0.000 0.000 0.199 140 R C 0.036 176.253 176.300 -0.138 0.000 0.989 140 R CA 0.409 56.436 56.100 -0.120 0.000 1.016 140 R CB 0.107 30.344 30.300 -0.104 0.000 0.918 140 R HN 0.503 nan 8.270 nan 0.000 0.473 141 M N 1.526 121.000 119.600 -0.210 0.000 2.156 141 M HA 0.091 4.571 4.480 0.000 0.000 0.345 141 M C 0.922 177.209 176.300 -0.022 0.000 1.398 141 M CA 0.143 55.348 55.300 -0.158 0.000 1.148 141 M CB 0.881 33.326 32.600 -0.258 0.000 1.663 141 M HN 0.140 nan 8.290 nan 0.000 0.464 142 L N 2.120 123.323 121.223 -0.033 0.000 2.202 142 L HA 0.101 4.441 4.340 0.000 0.000 0.205 142 L C 0.872 177.762 176.870 0.034 0.000 1.083 142 L CA 0.807 55.648 54.840 0.001 0.000 0.790 142 L CB 0.135 42.164 42.059 -0.050 0.000 0.942 142 L HN 0.593 nan 8.230 nan 0.000 0.452 143 K N -0.096 120.310 120.400 0.010 0.000 2.652 143 K HA 0.217 4.537 4.320 0.000 0.000 0.249 143 K C -1.379 175.251 176.600 0.050 0.000 0.986 143 K CA -0.385 55.922 56.287 0.033 0.000 0.867 143 K CB 1.798 34.306 32.500 0.013 0.000 1.201 143 K HN -0.193 nan 8.250 nan 0.000 0.450 144 D N 0.689 121.152 120.400 0.104 0.000 2.831 144 D HA 0.332 4.972 4.640 0.000 0.000 0.240 144 D C 0.262 176.612 176.300 0.083 0.000 1.183 144 D CA -0.400 53.699 54.000 0.164 0.000 1.079 144 D CB 1.643 42.616 40.800 0.289 0.000 1.262 144 D HN 0.346 nan 8.370 nan 0.000 0.634 145 S N -0.922 114.817 115.700 0.066 0.000 2.593 145 S HA 0.224 4.694 4.470 0.000 0.000 0.217 145 S C 0.572 175.137 174.600 -0.059 0.000 0.966 145 S CA -0.210 57.998 58.200 0.013 0.000 0.914 145 S CB 0.406 63.620 63.200 0.025 0.000 0.776 145 S HN 0.233 nan 8.310 nan 0.000 0.523 146 V N 0.871 120.696 119.914 -0.149 0.000 3.139 146 V HA 0.524 4.644 4.120 0.000 0.000 0.310 146 V C -0.462 175.449 176.094 -0.305 0.000 1.260 146 V CA -1.071 61.077 62.300 -0.253 0.000 1.064 146 V CB 1.771 33.353 31.823 -0.402 0.000 1.160 146 V HN 0.237 nan 8.190 nan 0.000 0.470 147 T N -0.659 113.708 114.554 -0.311 0.000 2.833 147 T HA 0.668 5.018 4.350 0.000 0.000 0.297 147 T C -0.974 173.585 174.700 -0.235 0.000 1.015 147 T CA -0.325 61.656 62.100 -0.198 0.000 0.963 147 T CB 0.318 69.135 68.868 -0.086 0.000 0.955 147 T HN 0.309 nan 8.240 nan 0.000 0.449 148 Y N 1.734 122.041 120.300 0.011 0.000 2.281 148 Y HA 0.367 4.917 4.550 0.000 0.000 0.337 148 Y C 2.278 178.189 175.900 0.018 0.000 1.304 148 Y CA -0.220 57.889 58.100 0.014 0.000 1.465 148 Y CB 0.860 39.327 38.460 0.013 0.000 1.350 148 Y HN 0.815 nan 8.280 nan 0.000 0.575 149 T N -3.727 110.958 114.554 0.219 0.000 3.046 149 T HA 0.001 4.351 4.350 0.000 0.000 0.242 149 T C 0.305 175.073 174.700 0.113 0.000 1.018 149 T CA 0.427 62.603 62.100 0.126 0.000 1.131 149 T CB -0.312 68.612 68.868 0.093 0.000 0.904 149 T HN 0.540 nan 8.240 nan 0.000 0.459 150 D N 3.802 124.269 120.400 0.112 0.000 3.085 150 D HA 0.208 4.848 4.640 0.000 0.000 0.243 150 D C 0.510 176.846 176.300 0.061 0.000 1.232 150 D CA -0.371 53.673 54.000 0.074 0.000 0.913 150 D CB -0.661 40.168 40.800 0.049 0.000 1.108 150 D HN 0.561 nan 8.370 nan 0.000 0.468 151 T N -2.522 112.083 114.554 0.085 0.000 2.913 151 T HA 0.397 4.747 4.350 0.000 0.000 0.287 151 T C -2.295 172.471 174.700 0.110 0.000 1.008 151 T CA -1.951 60.195 62.100 0.077 0.000 1.067 151 T CB 1.492 70.417 68.868 0.094 0.000 0.996 151 T HN -0.041 nan 8.240 nan 0.000 0.513 152 P HA 0.169 nan 4.420 nan 0.000 0.267 152 P C -0.843 176.640 177.300 0.305 0.000 1.200 152 P CA -0.145 63.089 63.100 0.223 0.000 0.772 152 P CB 0.480 32.282 31.700 0.170 0.000 0.855 153 K N 2.788 123.416 120.400 0.380 0.000 2.588 153 K HA 0.352 4.672 4.320 0.000 0.000 0.250 153 K C -1.657 175.033 176.600 0.150 0.000 0.972 153 K CA -0.764 55.672 56.287 0.248 0.000 0.821 153 K CB 1.522 34.112 32.500 0.151 0.000 1.249 153 K HN 0.407 nan 8.250 nan 0.000 0.442 154 L N 7.333 128.488 121.223 -0.114 0.000 2.272 154 L HA 0.481 4.821 4.340 0.000 0.000 0.289 154 L C -1.200 175.512 176.870 -0.262 0.000 1.032 154 L CA -0.769 53.740 54.840 -0.551 0.000 0.810 154 L CB 0.766 42.136 42.059 -1.150 0.000 1.205 154 L HN 0.719 nan 8.230 nan 0.000 0.422 155 L N 3.675 124.785 121.223 -0.188 0.000 2.333 155 L HA 0.957 5.297 4.340 0.000 0.000 0.280 155 L C -0.574 176.284 176.870 -0.020 0.000 1.004 155 L CA -0.539 54.264 54.840 -0.063 0.000 0.820 155 L CB 1.507 43.559 42.059 -0.012 0.000 1.247 155 L HN 0.629 nan 8.230 nan 0.000 0.416 156 A N 2.962 125.820 122.820 0.063 0.000 2.430 156 A HA 0.858 5.178 4.320 0.000 0.000 0.300 156 A C -1.713 176.063 177.584 0.320 0.000 1.124 156 A CA -0.615 51.531 52.037 0.181 0.000 0.766 156 A CB 1.831 20.960 19.000 0.214 0.000 1.328 156 A HN 0.878 nan 8.150 nan 0.000 0.424 157 Y N 0.016 120.415 120.300 0.165 0.000 2.638 157 Y HA 0.620 5.170 4.550 0.000 0.000 0.335 157 Y C -0.632 175.217 175.900 -0.085 0.000 1.155 157 Y CA -0.177 57.994 58.100 0.119 0.000 1.046 157 Y CB 1.824 40.377 38.460 0.155 0.000 1.303 157 Y HN 1.106 nan 8.280 nan 0.000 0.460 158 S N 4.258 119.290 115.700 -1.114 0.000 2.605 158 S HA 0.302 4.772 4.470 0.000 0.000 0.279 158 S C -1.415 172.515 174.600 -1.117 0.000 1.166 158 S CA -0.885 56.662 58.200 -1.089 0.000 0.975 158 S CB 0.885 63.612 63.200 -0.789 0.000 1.111 158 S HN 0.985 nan 8.310 nan 0.000 0.465 159 R N 3.031 122.958 120.500 -0.956 0.000 2.740 159 R HA 0.312 4.652 4.340 0.000 0.000 0.263 159 R C 0.466 176.622 176.300 -0.240 0.000 0.997 159 R CA 0.764 56.597 56.100 -0.446 0.000 1.108 159 R CB 0.087 30.240 30.300 -0.246 0.000 0.969 159 R HN 0.812 nan 8.270 nan 0.000 0.431 160 A N 5.414 128.188 122.820 -0.077 0.000 2.520 160 A HA 0.239 4.559 4.320 0.000 0.000 0.245 160 A C -2.021 175.531 177.584 -0.052 0.000 1.072 160 A CA -1.135 50.883 52.037 -0.033 0.000 0.761 160 A CB -0.134 18.875 19.000 0.015 0.000 1.004 160 A HN 0.611 nan 8.150 nan 0.000 0.499 161 P HA 0.121 nan 4.420 nan 0.000 0.269 161 P C 1.051 178.334 177.300 -0.028 0.000 1.209 161 P CA 0.311 63.385 63.100 -0.044 0.000 0.776 161 P CB 0.667 32.351 31.700 -0.027 0.000 0.876 162 T N -2.083 112.452 114.554 -0.031 0.000 3.044 162 T HA 0.053 4.403 4.350 0.000 0.000 0.255 162 T C 0.509 175.200 174.700 -0.015 0.000 1.073 162 T CA 0.517 62.605 62.100 -0.021 0.000 1.125 162 T CB -0.504 68.351 68.868 -0.023 0.000 0.908 162 T HN 0.335 nan 8.240 nan 0.000 0.480 163 N N 2.648 121.338 118.700 -0.017 0.000 2.696 163 N HA 0.285 5.025 4.740 0.000 0.000 0.308 163 N C -2.939 172.566 175.510 -0.009 0.000 1.915 163 N CA -1.306 51.737 53.050 -0.012 0.000 0.906 163 N CB 1.018 39.497 38.487 -0.013 0.000 1.284 163 N HN 0.340 nan 8.380 nan 0.000 0.488 164 P HA -0.124 nan 4.420 nan 0.000 0.259 164 P C -0.264 177.036 177.300 0.000 0.000 1.155 164 P CA 0.651 63.750 63.100 -0.001 0.000 0.759 164 P CB 1.000 32.701 31.700 0.002 0.000 0.753 165 S N 2.252 117.954 115.700 0.003 0.000 2.565 165 S HA 0.200 4.670 4.470 0.000 0.000 0.290 165 S C 1.263 175.866 174.600 0.004 0.000 1.150 165 S CA -0.795 57.407 58.200 0.003 0.000 1.058 165 S CB 0.846 64.048 63.200 0.004 0.000 1.032 165 S HN 0.309 nan 8.310 nan 0.000 0.510 166 K N 2.027 122.428 120.400 0.003 0.000 2.148 166 K HA 0.050 4.370 4.320 0.000 0.000 0.204 166 K C 0.649 177.250 176.600 0.002 0.000 1.050 166 K CA 1.052 57.340 56.287 0.002 0.000 0.942 166 K CB -0.326 32.175 32.500 0.001 0.000 0.724 166 K HN 0.738 nan 8.250 nan 0.000 0.446 167 I N -0.406 120.165 120.570 0.002 0.000 2.493 167 I HA 0.364 4.534 4.170 0.000 0.000 0.298 167 I C -2.625 173.495 176.117 0.005 0.000 0.998 167 I CA -3.200 58.101 61.300 0.001 0.000 1.137 167 I CB 1.532 39.532 38.000 -0.000 0.000 1.310 167 I HN -0.214 nan 8.210 nan 0.000 0.445 168 P HA -0.040 nan 4.420 nan 0.000 0.264 168 P C 0.588 177.903 177.300 0.025 0.000 1.179 168 P CA 0.236 63.345 63.100 0.014 0.000 0.763 168 P CB 0.784 32.479 31.700 -0.008 0.000 0.806 169 T N 0.016 114.600 114.554 0.050 0.000 3.044 169 T HA 0.388 4.738 4.350 0.000 0.000 0.255 169 T C 0.743 175.478 174.700 0.058 0.000 1.073 169 T CA 0.468 62.592 62.100 0.040 0.000 1.125 169 T CB 0.108 68.993 68.868 0.028 0.000 0.908 169 T HN 0.686 nan 8.240 nan 0.000 0.480 170 A N 0.892 123.785 122.820 0.121 0.000 2.594 170 A HA 0.745 5.065 4.320 0.000 0.000 0.295 170 A C -0.520 177.170 177.584 0.176 0.000 1.071 170 A CA -0.599 51.534 52.037 0.160 0.000 0.685 170 A CB 1.500 20.619 19.000 0.197 0.000 1.285 170 A HN 0.649 nan 8.150 nan 0.000 0.405 171 S N 0.051 115.800 115.700 0.081 0.000 2.661 171 S HA 0.885 5.355 4.470 0.000 0.000 0.285 171 S C -0.922 173.652 174.600 -0.043 0.000 1.138 171 S CA -0.663 57.494 58.200 -0.071 0.000 0.855 171 S CB 1.398 64.547 63.200 -0.085 0.000 1.136 171 S HN 0.761 nan 8.310 nan 0.000 0.484 172 I N 1.948 122.433 120.570 -0.141 0.000 2.468 172 I HA 0.335 4.505 4.170 0.000 0.000 0.285 172 I C -0.878 175.144 176.117 -0.158 0.000 1.039 172 I CA -0.577 60.665 61.300 -0.097 0.000 1.074 172 I CB 1.922 39.873 38.000 -0.081 0.000 1.228 172 I HN 0.653 nan 8.210 nan 0.000 0.436 173 Q N 7.069 126.780 119.800 -0.147 0.000 2.301 173 Q HA 0.680 5.020 4.340 0.000 0.000 0.267 173 Q C -0.888 174.967 176.000 -0.241 0.000 1.035 173 Q CA -0.852 54.818 55.803 -0.223 0.000 0.856 173 Q CB 2.870 31.512 28.738 -0.160 0.000 1.337 173 Q HN 0.554 nan 8.270 nan 0.000 0.450 174 I N 1.156 121.475 120.570 -0.417 0.000 2.378 174 I HA 0.327 4.497 4.170 0.000 0.000 0.291 174 I C -0.084 175.840 176.117 -0.322 0.000 0.992 174 I CA -0.575 60.551 61.300 -0.288 0.000 1.154 174 I CB 1.905 39.719 38.000 -0.309 0.000 1.315 174 I HN 0.605 nan 8.210 nan 0.000 0.448 175 S N 4.279 119.819 115.700 -0.268 0.000 2.607 175 S HA 0.995 5.465 4.470 0.000 0.000 0.303 175 S C -0.361 173.931 174.600 -0.514 0.000 1.086 175 S CA -0.022 57.920 58.200 -0.429 0.000 0.995 175 S CB 2.100 65.159 63.200 -0.234 0.000 1.084 175 S HN 0.999 nan 8.310 nan 0.000 0.507 176 G N 2.172 110.553 108.800 -0.698 0.000 2.333 176 G HA2 0.406 4.366 3.960 0.000 0.000 0.288 176 G HA3 0.406 4.366 3.960 0.000 0.000 0.288 176 G C -2.147 172.750 174.900 -0.004 0.000 1.286 176 G CA -0.918 44.000 45.100 -0.304 0.000 0.865 176 G HN 0.810 nan 8.290 nan 0.000 0.506 177 R N -0.921 119.767 120.500 0.313 0.000 2.740 177 R HA 0.714 5.054 4.340 0.000 0.000 0.273 177 R C -1.242 175.215 176.300 0.261 0.000 0.998 177 R CA -0.849 55.440 56.100 0.315 0.000 0.900 177 R CB 2.369 32.748 30.300 0.131 0.000 1.223 177 R HN 0.469 nan 8.270 nan 0.000 0.466 178 I N 1.223 121.880 120.570 0.145 0.000 2.608 178 I HA 0.393 4.563 4.170 0.000 0.000 0.295 178 I C 0.018 176.124 176.117 -0.018 0.000 1.049 178 I CA -0.971 60.337 61.300 0.013 0.000 1.063 178 I CB 2.564 40.508 38.000 -0.093 0.000 1.248 178 I HN 0.388 nan 8.210 nan 0.000 0.424 179 R N 6.764 127.237 120.500 -0.045 0.000 2.369 179 R HA 0.475 4.815 4.340 0.000 0.000 0.310 179 R C -1.456 174.789 176.300 -0.092 0.000 1.141 179 R CA -0.513 55.554 56.100 -0.055 0.000 1.116 179 R CB 0.152 30.437 30.300 -0.025 0.000 1.135 179 R HN 0.580 nan 8.270 nan 0.000 0.529 180 L N 3.537 124.656 121.223 -0.172 0.000 2.331 180 L HA 0.358 4.698 4.340 0.000 0.000 0.278 180 L C 0.155 176.808 176.870 -0.361 0.000 1.106 180 L CA -0.175 54.488 54.840 -0.295 0.000 0.824 180 L CB 1.458 43.188 42.059 -0.549 0.000 1.142 180 L HN 0.726 nan 8.230 nan 0.000 0.443 181 S N 1.752 117.358 115.700 -0.157 0.000 2.656 181 S HA 0.531 5.001 4.470 0.000 0.000 0.273 181 S C -0.872 173.765 174.600 0.062 0.000 1.168 181 S CA -1.063 57.094 58.200 -0.072 0.000 0.817 181 S CB 1.766 64.981 63.200 0.025 0.000 1.146 181 S HN 0.585 nan 8.310 nan 0.000 0.475 182 K N 1.455 121.884 120.400 0.049 0.000 6.236 182 K HA -0.087 4.233 4.320 0.000 0.000 0.607 182 K C -2.874 173.837 176.600 0.185 0.000 1.570 182 K CA 0.441 56.775 56.287 0.078 0.000 1.551 182 K CB -0.869 31.654 32.500 0.038 0.000 1.812 182 K HN 0.660 nan 8.250 nan 0.000 0.338 183 P HA 0.133 nan 4.420 nan 0.000 0.280 183 P C -0.092 177.269 177.300 0.101 0.000 1.244 183 P CA -0.492 62.755 63.100 0.245 0.000 0.784 183 P CB 0.906 32.730 31.700 0.208 0.000 0.913 184 M N 3.677 123.299 119.600 0.036 0.000 2.277 184 M HA 0.305 4.785 4.480 0.000 0.000 0.350 184 M C -0.969 175.318 176.300 -0.021 0.000 1.180 184 M CA -0.770 54.531 55.300 0.002 0.000 1.103 184 M CB 0.447 33.036 32.600 -0.018 0.000 1.577 184 M HN 0.080 nan 8.290 nan 0.000 0.459 185 L N 6.855 128.071 121.223 -0.010 0.000 2.360 185 L HA 0.457 4.797 4.340 0.000 0.000 0.276 185 L C -0.029 176.827 176.870 -0.024 0.000 1.121 185 L CA 0.326 55.158 54.840 -0.015 0.000 0.845 185 L CB 0.132 42.188 42.059 -0.007 0.000 1.143 185 L HN 0.721 nan 8.230 nan 0.000 0.452 186 I N -0.422 120.130 120.570 -0.030 0.000 3.467 186 I HA 0.923 5.093 4.170 0.000 0.000 0.314 186 I C -0.597 175.504 176.117 -0.027 0.000 1.177 186 I CA -1.418 59.862 61.300 -0.033 0.000 0.943 186 I CB 2.052 40.023 38.000 -0.049 0.000 1.338 186 I HN 0.475 nan 8.210 nan 0.000 0.482 187 A N 2.513 125.318 122.820 -0.026 0.000 2.309 187 A HA 0.486 4.806 4.320 0.000 0.000 0.290 187 A C -0.366 177.204 177.584 -0.022 0.000 1.206 187 A CA -0.558 51.467 52.037 -0.021 0.000 0.850 187 A CB -0.355 18.634 19.000 -0.018 0.000 1.118 187 A HN 0.736 nan 8.150 nan 0.000 0.523 188 N N 0.000 118.689 118.700 -0.018 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 188 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667