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 1pgs_1_A DATA FIRST_RESID 4 DATA SEQUENCE DNTVNIKTFD KVKNAFGDGL SQSAEGTFTF PADVTTVKTI KMFIKNEcPN DATA SEQUENCE KTcDEWDRYA NVYVKNKTTG EWYEIGRFIT PYWVGTEKLP RGLEIDVTDF DATA SEQUENCE KSLLSGNTEL KIYTETWLAK GREYSVDFDI VYGTPDYKYS AVVPVIQYNK DATA SEQUENCE SSIDGVPYGK AHTLGLKKNI QLPTNTEKAY LRTTISGWGH AKPYDAGSRG DATA SEQUENCE cAEWcFRTHT IAINNANTFQ HQLGALGcSA NPINNQSPGN WTPDRAGWcP DATA SEQUENCE GMAVPTRIDV LNNSLTGSTF SYEYKFQSWT NNGTNGDAFY AISSFVIAKS DATA SEQUENCE NTPISAPVVT N 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.354 176.300 0.089 0.000 2.045 4 D CA 0.000 54.045 54.000 0.075 0.000 0.868 4 D CB 0.000 40.835 40.800 0.058 0.000 0.688 5 N N 0.134 118.913 118.700 0.131 0.000 2.529 5 N HA 0.716 5.458 4.740 0.004 0.000 0.278 5 N C 0.209 175.847 175.510 0.214 0.000 1.146 5 N CA 0.238 53.373 53.050 0.141 0.000 0.980 5 N CB 1.406 39.961 38.487 0.113 0.000 1.124 5 N HN 0.574 nan 8.380 nan 0.000 0.458 6 T N 0.716 115.362 114.554 0.153 0.000 2.807 6 T HA 0.595 4.947 4.350 0.004 0.000 0.279 6 T C 0.199 174.989 174.700 0.150 0.000 0.993 6 T CA -0.374 61.809 62.100 0.139 0.000 0.970 6 T CB 0.696 69.614 68.868 0.083 0.000 0.950 6 T HN 0.919 nan 8.240 nan 0.000 0.441 7 V N 1.748 121.769 119.914 0.179 0.000 2.628 7 V HA 0.685 4.807 4.120 0.004 0.000 0.306 7 V C -0.298 175.859 176.094 0.105 0.000 1.045 7 V CA -1.011 61.380 62.300 0.151 0.000 0.905 7 V CB 1.953 33.905 31.823 0.215 0.000 0.997 7 V HN 0.860 nan 8.190 nan 0.000 0.436 8 N N 3.207 121.947 118.700 0.067 0.000 2.400 8 N HA 0.566 5.308 4.740 0.004 0.000 0.288 8 N C -1.426 174.096 175.510 0.021 0.000 1.024 8 N CA -0.618 52.467 53.050 0.057 0.000 0.894 8 N CB 1.836 40.338 38.487 0.024 0.000 1.173 8 N HN 0.817 nan 8.380 nan 0.000 0.487 9 I N 3.263 123.844 120.570 0.019 0.000 2.389 9 I HA 0.244 4.416 4.170 0.004 0.000 0.288 9 I C -0.014 176.071 176.117 -0.054 0.000 0.999 9 I CA -0.812 60.427 61.300 -0.101 0.000 1.129 9 I CB 1.656 39.449 38.000 -0.344 0.000 1.288 9 I HN 0.243 nan 8.210 nan 0.000 0.444 10 K N 4.736 125.087 120.400 -0.082 0.000 2.205 10 K HA 0.408 4.730 4.320 0.004 0.000 0.279 10 K C 0.475 176.964 176.600 -0.184 0.000 1.027 10 K CA -0.287 55.956 56.287 -0.073 0.000 0.932 10 K CB 2.135 34.612 32.500 -0.038 0.000 1.032 10 K HN 0.743 nan 8.250 nan 0.000 0.466 11 T N -1.038 113.343 114.554 -0.288 0.000 3.330 11 T HA 0.223 4.575 4.350 0.004 0.000 0.185 11 T C 0.333 174.597 174.700 -0.726 0.000 0.874 11 T CA -0.259 61.289 62.100 -0.919 0.000 1.268 11 T CB -0.415 67.644 68.868 -1.349 0.000 1.866 11 T HN 0.232 nan 8.240 nan 0.000 0.395 12 F N 2.755 122.483 119.950 -0.371 0.000 2.484 12 F HA 0.542 5.071 4.527 0.002 0.000 0.360 12 F C 0.298 176.114 175.800 0.026 0.000 1.101 12 F CA -0.728 57.263 58.000 -0.015 0.000 1.251 12 F CB 0.485 39.519 39.000 0.057 0.000 1.132 12 F HN 0.476 nan 8.300 nan 0.000 0.570 13 D N 3.127 123.702 120.400 0.292 0.000 2.440 13 D HA 0.254 4.896 4.640 0.004 0.000 0.252 13 D C -0.770 175.629 176.300 0.165 0.000 1.180 13 D CA -0.526 53.581 54.000 0.178 0.000 0.894 13 D CB 0.318 41.191 40.800 0.122 0.000 1.111 13 D HN 0.513 nan 8.370 nan 0.000 0.544 14 K N 1.137 121.617 120.400 0.134 0.000 3.150 14 K HA -0.150 4.172 4.320 0.004 0.000 0.267 14 K C -0.325 176.331 176.600 0.093 0.000 1.028 14 K CA 0.252 56.590 56.287 0.085 0.000 0.753 14 K CB -1.283 31.248 32.500 0.051 0.000 1.288 14 K HN 0.340 nan 8.250 nan 0.000 0.473 15 V N 0.783 120.776 119.914 0.132 0.000 2.834 15 V HA 0.354 4.476 4.120 0.004 0.000 0.301 15 V C 0.146 176.257 176.094 0.029 0.000 1.066 15 V CA -0.199 62.163 62.300 0.102 0.000 1.052 15 V CB 1.540 33.429 31.823 0.109 0.000 1.021 15 V HN 0.315 nan 8.190 nan 0.000 0.480 16 K N 4.401 124.806 120.400 0.008 0.000 2.207 16 K HA 0.489 4.812 4.320 0.004 0.000 0.255 16 K C -0.627 175.955 176.600 -0.029 0.000 0.941 16 K CA -0.212 56.053 56.287 -0.035 0.000 0.825 16 K CB 1.195 33.675 32.500 -0.033 0.000 1.119 16 K HN 0.845 nan 8.250 nan 0.000 0.430 17 N N 1.853 120.523 118.700 -0.050 0.000 2.407 17 N HA 0.668 5.411 4.740 0.004 0.000 0.277 17 N C -1.654 173.803 175.510 -0.088 0.000 0.995 17 N CA -0.661 52.351 53.050 -0.063 0.000 0.903 17 N CB 1.894 40.347 38.487 -0.056 0.000 1.218 17 N HN 0.628 nan 8.380 nan 0.000 0.487 18 A N 1.591 124.375 122.820 -0.060 0.000 2.581 18 A HA 0.710 5.032 4.320 0.004 0.000 0.290 18 A C -2.149 175.480 177.584 0.076 0.000 1.119 18 A CA -0.493 51.533 52.037 -0.018 0.000 0.670 18 A CB 1.215 20.208 19.000 -0.010 0.000 1.280 18 A HN 0.524 nan 8.150 nan 0.000 0.425 19 F N 0.149 120.049 119.950 -0.082 0.000 2.556 19 F HA 0.679 5.209 4.527 0.004 0.000 0.314 19 F C 0.368 176.182 175.800 0.024 0.000 1.106 19 F CA 0.443 58.420 58.000 -0.039 0.000 0.911 19 F CB 1.980 40.965 39.000 -0.025 0.000 1.190 19 F HN 1.946 nan 8.300 nan 0.000 0.448 20 G N 3.541 111.864 108.800 -0.795 0.000 2.712 20 G HA2 0.096 4.058 3.960 0.004 0.000 0.686 20 G HA3 0.096 4.058 3.960 0.004 0.000 0.686 20 G C -0.853 173.878 174.900 -0.282 0.000 1.181 20 G CA -0.519 44.203 45.100 -0.631 0.000 0.762 20 G HN 1.038 nan 8.290 nan 0.000 0.641 21 D N -0.654 119.614 120.400 -0.220 0.000 2.904 21 D HA 0.253 4.895 4.640 0.004 0.000 0.231 21 D C 1.628 177.875 176.300 -0.088 0.000 1.185 21 D CA 3.368 57.298 54.000 -0.116 0.000 0.783 21 D CB -0.972 39.783 40.800 -0.074 0.000 0.961 21 D HN 2.439 nan 8.370 nan 0.000 0.409 22 G N -0.657 108.091 108.800 -0.086 0.000 2.147 22 G HA2 -0.265 3.698 3.960 0.004 0.000 0.244 22 G HA3 -0.265 3.698 3.960 0.004 0.000 0.244 22 G C 0.238 175.110 174.900 -0.046 0.000 1.005 22 G CA 0.369 45.438 45.100 -0.053 0.000 0.713 22 G HN 0.577 nan 8.290 nan 0.000 0.515 23 L N -0.437 120.743 121.223 -0.071 0.000 2.303 23 L HA 0.858 5.200 4.340 0.004 0.000 0.266 23 L C 0.361 177.228 176.870 -0.005 0.000 1.011 23 L CA -1.039 53.779 54.840 -0.038 0.000 0.818 23 L CB 2.249 44.286 42.059 -0.037 0.000 1.326 23 L HN 0.126 nan 8.230 nan 0.000 0.435 24 S N -0.643 115.066 115.700 0.015 0.000 2.502 24 S HA 0.274 4.747 4.470 0.004 0.000 0.304 24 S C 0.231 174.838 174.600 0.010 0.000 1.097 24 S CA -0.512 57.708 58.200 0.034 0.000 1.045 24 S CB 1.746 64.963 63.200 0.028 0.000 1.019 24 S HN 0.702 nan 8.310 nan 0.000 0.481 25 Q N 1.527 121.333 119.800 0.010 0.000 2.436 25 Q HA 0.056 4.399 4.340 0.004 0.000 0.209 25 Q C 0.355 176.294 176.000 -0.101 0.000 0.965 25 Q CA 0.446 56.167 55.803 -0.135 0.000 0.910 25 Q CB 0.211 28.809 28.738 -0.233 0.000 0.980 25 Q HN 0.718 nan 8.270 nan 0.000 0.491 26 S N -1.195 114.521 115.700 0.027 0.000 2.599 26 S HA 0.829 5.302 4.470 0.004 0.000 0.294 26 S C -0.929 173.661 174.600 -0.017 0.000 1.094 26 S CA -0.903 57.315 58.200 0.030 0.000 0.931 26 S CB 2.380 65.624 63.200 0.073 0.000 1.093 26 S HN 0.098 nan 8.310 nan 0.000 0.488 27 A N 1.087 123.871 122.820 -0.060 0.000 2.414 27 A HA 0.834 5.156 4.320 0.004 0.000 0.306 27 A C -0.795 176.833 177.584 0.074 0.000 1.054 27 A CA -0.757 51.269 52.037 -0.020 0.000 0.724 27 A CB 1.342 20.294 19.000 -0.080 0.000 1.267 27 A HN 0.866 nan 8.150 nan 0.000 0.418 28 E N -0.128 120.222 120.200 0.251 0.000 2.336 28 E HA 0.716 5.069 4.350 0.004 0.000 0.267 28 E C -0.224 176.660 176.600 0.473 0.000 0.906 28 E CA -0.880 55.759 56.400 0.398 0.000 0.781 28 E CB 2.657 32.512 29.700 0.259 0.000 1.261 28 E HN 1.008 nan 8.360 nan 0.000 0.436 29 G N 0.127 109.156 108.800 0.383 0.000 2.646 29 G HA2 0.454 4.417 3.960 0.004 0.000 0.291 29 G HA3 0.454 4.417 3.960 0.004 0.000 0.291 29 G C -1.306 173.328 174.900 -0.444 0.000 1.445 29 G CA -0.490 44.553 45.100 -0.095 0.000 0.814 29 G HN 0.283 nan 8.290 nan 0.000 0.495 30 T N 0.786 114.843 114.554 -0.828 0.000 2.792 30 T HA 0.712 5.064 4.350 0.004 0.000 0.280 30 T C -1.173 172.976 174.700 -0.918 0.000 0.990 30 T CA -0.011 61.739 62.100 -0.584 0.000 0.960 30 T CB 0.663 69.373 68.868 -0.263 0.000 0.939 30 T HN 0.311 nan 8.240 nan 0.000 0.439 31 F N 0.475 120.438 119.950 0.022 0.000 2.603 31 F HA 0.512 5.040 4.527 0.002 0.000 0.317 31 F C 0.537 176.383 175.800 0.077 0.000 1.066 31 F CA -1.093 56.911 58.000 0.007 0.000 0.941 31 F CB 1.780 40.757 39.000 -0.038 0.000 1.291 31 F HN 0.262 nan 8.300 nan 0.000 0.472 32 T N 2.481 117.133 114.554 0.165 0.000 2.744 32 T HA 0.531 4.884 4.350 0.004 0.000 0.291 32 T C -0.904 173.821 174.700 0.043 0.000 0.957 32 T CA -0.196 61.978 62.100 0.123 0.000 1.002 32 T CB 0.078 68.973 68.868 0.045 0.000 0.919 32 T HN 0.178 nan 8.240 nan 0.000 0.468 33 F N 3.359 123.309 119.950 -0.000 0.000 2.523 33 F HA 0.500 5.030 4.527 0.005 0.000 0.329 33 F C -1.940 173.867 175.800 0.011 0.000 1.061 33 F CA -2.591 55.400 58.000 -0.016 0.000 0.967 33 F CB 0.845 39.804 39.000 -0.069 0.000 1.218 33 F HN 0.320 nan 8.300 nan 0.000 0.480 34 P HA 0.041 nan 4.420 nan 0.000 0.266 34 P C -0.280 177.113 177.300 0.155 0.000 1.193 34 P CA 0.305 63.504 63.100 0.165 0.000 0.770 34 P CB 0.636 32.465 31.700 0.216 0.000 0.836 35 A N 1.887 124.770 122.820 0.104 0.000 1.935 35 A HA -0.034 4.289 4.320 0.004 0.000 0.214 35 A C 0.838 178.471 177.584 0.081 0.000 1.178 35 A CA 1.012 53.097 52.037 0.080 0.000 0.640 35 A CB -0.710 18.322 19.000 0.054 0.000 0.825 35 A HN 0.575 nan 8.150 nan 0.000 0.447 36 D N -0.375 120.080 120.400 0.092 0.000 2.280 36 D HA 0.329 4.972 4.640 0.004 0.000 0.243 36 D C 0.664 177.042 176.300 0.130 0.000 1.129 36 D CA 0.313 54.368 54.000 0.092 0.000 0.848 36 D CB 1.374 42.215 40.800 0.069 0.000 1.107 36 D HN 0.157 nan 8.370 nan 0.000 0.471 37 V N 1.070 121.038 119.914 0.090 0.000 3.427 37 V HA 0.124 4.246 4.120 0.004 0.000 0.305 37 V C 1.707 177.816 176.094 0.025 0.000 1.412 37 V CA 0.496 62.840 62.300 0.074 0.000 1.086 37 V CB -0.578 31.265 31.823 0.035 0.000 0.964 37 V HN 0.665 nan 8.190 nan 0.000 0.439 38 T N -1.136 113.418 114.554 -0.001 0.000 2.929 38 T HA -0.168 4.184 4.350 0.004 0.000 0.271 38 T C 1.560 176.229 174.700 -0.052 0.000 1.085 38 T CA 2.051 64.085 62.100 -0.110 0.000 1.125 38 T CB -0.815 67.968 68.868 -0.142 0.000 0.874 38 T HN 0.686 nan 8.240 nan 0.000 0.494 39 T N -0.460 114.130 114.554 0.060 0.000 3.060 39 T HA 0.353 4.705 4.350 0.004 0.000 0.249 39 T C 0.600 175.387 174.700 0.145 0.000 1.079 39 T CA -0.442 61.733 62.100 0.124 0.000 1.013 39 T CB -0.304 68.691 68.868 0.213 0.000 0.975 39 T HN 0.227 nan 8.240 nan 0.000 0.518 40 V N 2.857 122.808 119.914 0.061 0.000 2.485 40 V HA 0.133 4.255 4.120 0.004 0.000 0.287 40 V C 1.288 177.349 176.094 -0.055 0.000 1.022 40 V CA 0.166 62.415 62.300 -0.085 0.000 1.067 40 V CB 0.821 32.576 31.823 -0.113 0.000 0.967 40 V HN 0.368 nan 8.190 nan 0.000 0.479 41 K N 2.333 122.692 120.400 -0.069 0.000 2.168 41 K HA 0.169 4.492 4.320 0.004 0.000 0.201 41 K C 0.367 176.949 176.600 -0.031 0.000 1.049 41 K CA 0.772 57.041 56.287 -0.030 0.000 0.974 41 K CB 0.489 32.980 32.500 -0.015 0.000 0.792 41 K HN 0.707 nan 8.250 nan 0.000 0.463 42 T N 0.445 114.965 114.554 -0.056 0.000 2.894 42 T HA 0.524 4.876 4.350 0.004 0.000 0.309 42 T C -1.018 173.662 174.700 -0.034 0.000 1.208 42 T CA -0.612 61.470 62.100 -0.030 0.000 1.016 42 T CB 2.131 70.990 68.868 -0.014 0.000 1.192 42 T HN -0.055 nan 8.240 nan 0.000 0.491 43 I N 2.460 123.035 120.570 0.007 0.000 2.512 43 I HA 0.409 4.581 4.170 0.004 0.000 0.287 43 I C -0.788 175.366 176.117 0.061 0.000 1.069 43 I CA -1.045 60.291 61.300 0.060 0.000 1.056 43 I CB 1.801 39.859 38.000 0.096 0.000 1.229 43 I HN 0.180 nan 8.210 nan 0.000 0.429 44 K N 7.074 127.501 120.400 0.044 0.000 2.221 44 K HA 0.582 4.904 4.320 0.004 0.000 0.258 44 K C -0.821 175.618 176.600 -0.269 0.000 0.944 44 K CA -0.626 55.559 56.287 -0.170 0.000 0.823 44 K CB 2.760 35.069 32.500 -0.317 0.000 1.113 44 K HN 0.642 nan 8.250 nan 0.000 0.431 45 M N 3.091 122.402 119.600 -0.481 0.000 2.300 45 M HA 0.454 4.936 4.480 0.004 0.000 0.348 45 M C -1.501 174.277 176.300 -0.871 0.000 1.151 45 M CA -0.521 54.333 55.300 -0.744 0.000 1.046 45 M CB 0.643 32.890 32.600 -0.588 0.000 1.647 45 M HN 0.410 nan 8.290 nan 0.000 0.451 46 F N 5.375 125.066 119.950 -0.432 0.000 2.482 46 F HA 0.557 5.086 4.527 0.004 0.000 0.331 46 F C -0.516 175.098 175.800 -0.311 0.000 1.115 46 F CA -0.555 57.269 58.000 -0.292 0.000 0.955 46 F CB 1.422 40.301 39.000 -0.202 0.000 1.136 46 F HN 0.393 nan 8.300 nan 0.000 0.452 47 I N 3.688 124.169 120.570 -0.149 0.000 2.382 47 I HA 0.353 4.525 4.170 0.004 0.000 0.286 47 I C -0.668 175.373 176.117 -0.127 0.000 1.002 47 I CA -0.718 60.445 61.300 -0.228 0.000 1.135 47 I CB 1.629 39.307 38.000 -0.536 0.000 1.288 47 I HN 0.502 nan 8.210 nan 0.000 0.448 48 K N 5.296 125.683 120.400 -0.022 0.000 2.182 48 K HA 0.392 4.714 4.320 0.004 0.000 0.262 48 K C -0.565 176.087 176.600 0.086 0.000 0.957 48 K CA -0.638 55.655 56.287 0.011 0.000 0.842 48 K CB 1.762 34.265 32.500 0.004 0.000 1.099 48 K HN 0.541 nan 8.250 nan 0.000 0.438 49 N N 2.889 121.616 118.700 0.045 0.000 2.504 49 N HA 0.095 4.837 4.740 0.004 0.000 0.280 49 N C -1.234 174.247 175.510 -0.048 0.000 1.052 49 N CA -0.346 52.703 53.050 -0.001 0.000 0.887 49 N CB 1.104 39.617 38.487 0.044 0.000 1.323 49 N HN 0.500 nan 8.380 nan 0.000 0.509 50 E N 2.541 122.698 120.200 -0.071 0.000 2.197 50 E HA 0.198 4.550 4.350 0.004 0.000 0.281 50 E C -0.798 175.761 176.600 -0.067 0.000 0.995 50 E CA -0.435 55.933 56.400 -0.053 0.000 0.808 50 E CB 2.066 31.741 29.700 -0.040 0.000 1.093 50 E HN 0.457 nan 8.360 nan 0.000 0.394 51 c N 5.831 124.406 118.600 -0.042 0.000 3.517 51 c HA 0.288 4.861 4.570 0.004 0.000 0.202 51 c C -2.630 171.457 174.090 -0.004 0.000 1.370 51 c CA -1.836 54.474 56.329 -0.032 0.000 1.308 51 c CB -0.531 41.962 42.510 -0.029 0.000 1.840 51 c HN 0.498 nan 8.230 nan 0.000 0.525 52 P HA 0.224 nan 4.420 nan 0.000 0.271 52 P C -0.029 177.279 177.300 0.013 0.000 1.216 52 P CA 0.845 63.946 63.100 0.001 0.000 0.771 52 P CB 0.156 31.853 31.700 -0.005 0.000 0.864 53 N N 2.265 120.976 118.700 0.019 0.000 2.740 53 N HA -0.214 4.528 4.740 0.004 0.000 0.248 53 N C -0.487 175.056 175.510 0.054 0.000 1.062 53 N CA 0.563 53.629 53.050 0.027 0.000 0.704 53 N CB -1.431 37.067 38.487 0.017 0.000 0.968 53 N HN 0.530 nan 8.380 nan 0.000 0.547 54 K N -2.981 117.472 120.400 0.089 0.000 3.069 54 K HA -0.248 4.075 4.320 0.004 0.000 0.267 54 K C 0.797 177.457 176.600 0.099 0.000 1.082 54 K CA 1.392 57.770 56.287 0.151 0.000 0.782 54 K CB -2.157 30.468 32.500 0.208 0.000 1.230 54 K HN 0.701 nan 8.250 nan 0.000 0.488 55 T N -2.725 111.860 114.554 0.052 0.000 3.144 55 T HA 0.169 4.521 4.350 0.004 0.000 0.249 55 T C 1.035 175.739 174.700 0.006 0.000 1.089 55 T CA 0.157 62.273 62.100 0.028 0.000 0.989 55 T CB -0.648 68.227 68.868 0.011 0.000 0.992 55 T HN 0.451 nan 8.240 nan 0.000 0.540 56 c N -0.205 118.393 118.600 -0.002 0.000 2.771 56 c HA 0.711 5.283 4.570 0.004 0.000 0.333 56 c C 0.041 174.106 174.090 -0.042 0.000 1.267 56 c CA -1.552 54.754 56.329 -0.038 0.000 1.721 56 c CB 1.316 43.782 42.510 -0.073 0.000 2.222 56 c HN 0.355 nan 8.230 nan 0.000 0.485 57 D N 1.676 122.052 120.400 -0.040 0.000 2.502 57 D HA -0.009 4.633 4.640 0.004 0.000 0.249 57 D C 1.344 177.570 176.300 -0.124 0.000 1.188 57 D CA 0.511 54.504 54.000 -0.012 0.000 0.890 57 D CB 0.597 41.414 40.800 0.029 0.000 1.140 57 D HN 0.804 nan 8.370 nan 0.000 0.505 58 E N 3.358 123.359 120.200 -0.331 0.000 2.482 58 E HA -0.112 4.241 4.350 0.004 0.000 0.196 58 E C 0.022 176.110 176.600 -0.853 0.000 1.047 58 E CA 0.016 55.934 56.400 -0.802 0.000 0.869 58 E CB -0.167 28.514 29.700 -1.698 0.000 0.836 58 E HN 0.444 nan 8.360 nan 0.000 0.520 59 W N 3.042 124.184 121.300 -0.264 0.000 2.183 59 W HA 0.126 4.788 4.660 0.004 0.000 0.348 59 W C 0.429 176.782 176.519 -0.276 0.000 1.257 59 W CA -0.648 56.589 57.345 -0.181 0.000 1.324 59 W CB 0.472 29.904 29.460 -0.047 0.000 1.144 59 W HN -0.072 nan 8.180 nan 0.000 0.622 60 D N 1.947 122.274 120.400 -0.121 0.000 2.422 60 D HA 0.130 4.772 4.640 0.004 0.000 0.227 60 D C -0.143 176.150 176.300 -0.010 0.000 1.190 60 D CA -0.285 53.576 54.000 -0.232 0.000 0.905 60 D CB 0.216 40.757 40.800 -0.433 0.000 1.034 60 D HN 0.015 nan 8.370 nan 0.000 0.507 61 R N 1.771 122.250 120.500 -0.036 0.000 2.604 61 R HA 0.260 4.602 4.340 0.004 0.000 0.287 61 R C -0.475 175.746 176.300 -0.132 0.000 0.970 61 R CA -1.065 55.006 56.100 -0.047 0.000 0.946 61 R CB 0.752 30.995 30.300 -0.095 0.000 1.127 61 R HN 0.492 nan 8.270 nan 0.000 0.473 62 Y N 0.912 121.047 120.300 -0.275 0.000 2.442 62 Y HA 0.346 4.898 4.550 0.004 0.000 0.330 62 Y C -0.589 175.045 175.900 -0.443 0.000 1.129 62 Y CA 0.044 57.932 58.100 -0.353 0.000 1.365 62 Y CB 0.646 38.955 38.460 -0.252 0.000 1.233 62 Y HN 0.702 nan 8.280 nan 0.000 0.529 63 A N 6.191 128.492 122.820 -0.865 0.000 2.539 63 A HA 0.691 5.013 4.320 0.004 0.000 0.296 63 A C -1.580 175.371 177.584 -1.054 0.000 1.073 63 A CA -0.615 50.843 52.037 -0.964 0.000 0.700 63 A CB 1.384 19.514 19.000 -1.451 0.000 1.296 63 A HN 0.962 nan 8.150 nan 0.000 0.405 64 N N -0.769 117.591 118.700 -0.567 0.000 2.823 64 N HA 0.664 5.406 4.740 0.004 0.000 0.251 64 N C -1.770 173.587 175.510 -0.255 0.000 1.392 64 N CA -0.898 51.892 53.050 -0.433 0.000 0.864 64 N CB 1.940 40.118 38.487 -0.515 0.000 1.481 64 N HN 0.390 nan 8.380 nan 0.000 0.508 65 V N 0.851 120.596 119.914 -0.283 0.000 2.656 65 V HA 0.515 4.638 4.120 0.004 0.000 0.307 65 V C -1.432 174.515 176.094 -0.245 0.000 1.051 65 V CA -0.447 61.774 62.300 -0.132 0.000 0.893 65 V CB 1.050 32.859 31.823 -0.023 0.000 0.999 65 V HN 0.652 nan 8.190 nan 0.000 0.426 66 Y N 1.990 122.294 120.300 0.006 0.000 2.602 66 Y HA 0.771 5.323 4.550 0.003 0.000 0.342 66 Y C -0.098 175.942 175.900 0.234 0.000 1.029 66 Y CA -0.990 57.160 58.100 0.083 0.000 1.080 66 Y CB 2.207 40.732 38.460 0.109 0.000 1.284 66 Y HN 0.437 nan 8.280 nan 0.000 0.485 67 V N 2.151 122.304 119.914 0.399 0.000 2.680 67 V HA 0.477 4.600 4.120 0.004 0.000 0.309 67 V C -1.033 175.165 176.094 0.174 0.000 1.052 67 V CA -1.073 61.389 62.300 0.271 0.000 0.908 67 V CB 1.780 33.584 31.823 -0.032 0.000 1.001 67 V HN 0.757 nan 8.190 nan 0.000 0.431 68 K N 4.753 125.072 120.400 -0.135 0.000 2.258 68 K HA 0.309 4.631 4.320 0.004 0.000 0.284 68 K C 0.039 176.334 176.600 -0.508 0.000 1.051 68 K CA -0.199 55.704 56.287 -0.640 0.000 0.923 68 K CB 0.459 32.264 32.500 -1.159 0.000 1.046 68 K HN 0.831 nan 8.250 nan 0.000 0.474 69 N N 4.030 122.352 118.700 -0.630 0.000 2.399 69 N HA -0.013 4.730 4.740 0.004 0.000 0.259 69 N C 0.581 175.875 175.510 -0.361 0.000 1.160 69 N CA -0.477 52.252 53.050 -0.536 0.000 0.946 69 N CB 0.579 38.652 38.487 -0.690 0.000 1.156 69 N HN 0.433 nan 8.380 nan 0.000 0.489 70 K N 1.585 121.823 120.400 -0.269 0.000 2.152 70 K HA -0.090 4.232 4.320 0.004 0.000 0.206 70 K C 1.339 177.843 176.600 -0.160 0.000 1.048 70 K CA 1.280 57.444 56.287 -0.206 0.000 0.933 70 K CB -0.355 32.053 32.500 -0.153 0.000 0.721 70 K HN 0.569 nan 8.250 nan 0.000 0.447 71 T N 0.083 114.554 114.554 -0.139 0.000 2.951 71 T HA -0.067 4.285 4.350 0.004 0.000 0.268 71 T C 1.647 176.296 174.700 -0.085 0.000 1.073 71 T CA 1.769 63.814 62.100 -0.092 0.000 1.134 71 T CB -0.002 68.829 68.868 -0.062 0.000 0.884 71 T HN 0.508 nan 8.240 nan 0.000 0.479 72 T N -2.768 111.719 114.554 -0.111 0.000 2.975 72 T HA 0.471 4.823 4.350 0.004 0.000 0.261 72 T C 1.775 176.405 174.700 -0.117 0.000 0.984 72 T CA 0.710 62.762 62.100 -0.080 0.000 0.911 72 T CB 0.386 69.241 68.868 -0.021 0.000 1.127 72 T HN 0.393 nan 8.240 nan 0.000 0.514 73 G N 1.743 110.425 108.800 -0.197 0.000 2.179 73 G HA2 -0.242 3.721 3.960 0.004 0.000 0.260 73 G HA3 -0.242 3.721 3.960 0.004 0.000 0.260 73 G C -0.238 174.470 174.900 -0.320 0.000 0.977 73 G CA 0.240 45.188 45.100 -0.255 0.000 0.641 73 G HN 0.709 nan 8.290 nan 0.000 0.533 74 E N -0.945 119.111 120.200 -0.239 0.000 2.319 74 E HA 0.473 4.826 4.350 0.004 0.000 0.268 74 E C -0.306 176.159 176.600 -0.225 0.000 1.050 74 E CA -0.781 55.546 56.400 -0.123 0.000 0.878 74 E CB 0.719 30.521 29.700 0.169 0.000 1.066 74 E HN 0.386 nan 8.360 nan 0.000 0.406 75 W N 1.601 122.917 121.300 0.025 0.000 2.351 75 W HA 0.214 4.876 4.660 0.004 0.000 0.311 75 W C -0.642 176.149 176.519 0.453 0.000 1.168 75 W CA -0.515 56.863 57.345 0.054 0.000 1.200 75 W CB 0.631 29.948 29.460 -0.239 0.000 1.221 75 W HN 0.412 nan 8.180 nan 0.000 0.519 76 Y N 1.877 122.487 120.300 0.517 0.000 2.335 76 Y HA 0.167 4.720 4.550 0.004 0.000 0.338 76 Y C 0.289 176.359 175.900 0.283 0.000 0.977 76 Y CA -2.634 55.740 58.100 0.457 0.000 1.114 76 Y CB 1.038 39.646 38.460 0.246 0.000 1.182 76 Y HN 0.424 nan 8.280 nan 0.000 0.463 77 E N 4.497 124.945 120.200 0.414 0.000 2.265 77 E HA 0.162 4.514 4.350 0.004 0.000 0.272 77 E C 0.571 176.978 176.600 -0.323 0.000 1.067 77 E CA -0.001 56.279 56.400 -0.199 0.000 0.900 77 E CB 0.390 29.979 29.700 -0.186 0.000 1.017 77 E HN 0.768 nan 8.360 nan 0.000 0.431 78 I N 1.385 121.666 120.570 -0.482 0.000 3.854 78 I HA 0.456 4.629 4.170 0.004 0.000 0.312 78 I C 0.625 176.618 176.117 -0.206 0.000 1.273 78 I CA -0.206 60.729 61.300 -0.609 0.000 1.298 78 I CB 0.792 38.354 38.000 -0.729 0.000 1.071 78 I HN 0.397 nan 8.210 nan 0.000 0.428 79 G N 1.528 110.213 108.800 -0.192 0.000 2.742 79 G HA2 0.595 4.557 3.960 0.004 0.000 0.296 79 G HA3 0.595 4.557 3.960 0.004 0.000 0.296 79 G C -1.864 172.952 174.900 -0.139 0.000 1.436 79 G CA -0.730 44.305 45.100 -0.109 0.000 0.928 79 G HN 0.199 nan 8.290 nan 0.000 0.520 80 R N 0.545 120.982 120.500 -0.104 0.000 2.673 80 R HA 0.786 5.129 4.340 0.004 0.000 0.281 80 R C -1.460 174.793 176.300 -0.079 0.000 0.991 80 R CA -0.814 55.139 56.100 -0.244 0.000 0.896 80 R CB 1.713 31.801 30.300 -0.354 0.000 1.201 80 R HN 0.702 nan 8.270 nan 0.000 0.457 81 F N 1.768 121.506 119.950 -0.353 0.000 2.711 81 F HA 0.622 5.151 4.527 0.003 0.000 0.313 81 F C -1.606 174.026 175.800 -0.281 0.000 1.141 81 F CA -1.359 56.491 58.000 -0.251 0.000 0.941 81 F CB 1.077 39.971 39.000 -0.177 0.000 1.349 81 F HN 0.064 nan 8.300 nan 0.000 0.464 82 I N 2.086 122.632 120.570 -0.040 0.000 2.406 82 I HA 0.297 4.469 4.170 0.004 0.000 0.290 82 I C 0.233 176.400 176.117 0.083 0.000 0.999 82 I CA -0.503 60.714 61.300 -0.138 0.000 1.124 82 I CB 1.631 39.540 38.000 -0.153 0.000 1.289 82 I HN 0.861 nan 8.210 nan 0.000 0.441 83 T N 4.853 119.426 114.554 0.032 0.000 2.932 83 T HA 0.285 4.637 4.350 0.004 0.000 0.312 83 T C -2.464 172.264 174.700 0.047 0.000 1.071 83 T CA -0.982 61.196 62.100 0.131 0.000 1.128 83 T CB 0.422 69.340 68.868 0.083 0.000 0.984 83 T HN 0.315 nan 8.240 nan 0.000 0.549 84 P HA 0.238 nan 4.420 nan 0.000 0.276 84 P C -0.705 176.603 177.300 0.014 0.000 1.252 84 P CA -0.669 62.471 63.100 0.067 0.000 0.802 84 P CB 0.204 31.949 31.700 0.074 0.000 1.035 85 Y N -0.435 119.906 120.300 0.069 0.000 2.397 85 Y HA 0.053 4.605 4.550 0.003 0.000 0.335 85 Y C 1.149 177.027 175.900 -0.036 0.000 1.213 85 Y CA 0.901 58.959 58.100 -0.071 0.000 1.391 85 Y CB 0.070 38.575 38.460 0.075 0.000 1.293 85 Y HN 0.614 nan 8.280 nan 0.000 0.557 86 W N -1.121 120.218 121.300 0.064 0.000 0.884 86 W HA -0.358 4.303 4.660 0.002 0.000 0.219 86 W C 0.293 176.796 176.519 -0.026 0.000 0.924 86 W CA 1.310 58.647 57.345 -0.013 0.000 0.352 86 W CB -1.623 27.822 29.460 -0.025 0.000 1.918 86 W HN 0.432 nan 8.180 nan 0.000 1.397 87 V N -2.182 117.840 119.914 0.181 0.000 3.284 87 V HA 1.036 5.159 4.120 0.004 0.000 0.309 87 V C 0.662 176.776 176.094 0.034 0.000 1.190 87 V CA -0.401 61.950 62.300 0.086 0.000 1.038 87 V CB 0.874 32.726 31.823 0.047 0.000 1.198 87 V HN 0.309 nan 8.190 nan 0.000 0.465 88 G N -0.109 108.697 108.800 0.009 0.000 2.940 88 G HA2 0.476 4.438 3.960 0.004 0.000 0.164 88 G HA3 0.476 4.438 3.960 0.004 0.000 0.164 88 G C 0.541 175.440 174.900 -0.003 0.000 1.326 88 G CA 0.302 45.400 45.100 -0.003 0.000 1.020 88 G HN 1.342 nan 8.290 nan 0.000 0.586 89 T N -1.941 112.607 114.554 -0.010 0.000 3.186 89 T HA 0.212 4.564 4.350 0.004 0.000 0.257 89 T C 1.212 175.898 174.700 -0.023 0.000 1.029 89 T CA 0.388 62.477 62.100 -0.017 0.000 0.916 89 T CB 0.398 69.249 68.868 -0.028 0.000 1.041 89 T HN 0.387 nan 8.240 nan 0.000 0.562 90 E N 2.000 122.185 120.200 -0.024 0.000 2.187 90 E HA -0.130 4.222 4.350 0.004 0.000 0.199 90 E C 2.036 178.619 176.600 -0.028 0.000 1.004 90 E CA 1.048 57.432 56.400 -0.026 0.000 0.813 90 E CB -0.178 29.507 29.700 -0.024 0.000 0.736 90 E HN 0.466 nan 8.360 nan 0.000 0.468 91 K N -0.021 120.361 120.400 -0.031 0.000 2.362 91 K HA -0.030 4.293 4.320 0.004 0.000 0.200 91 K C 0.148 176.734 176.600 -0.023 0.000 1.046 91 K CA 0.550 56.819 56.287 -0.030 0.000 0.952 91 K CB 0.010 32.486 32.500 -0.039 0.000 0.753 91 K HN 0.215 nan 8.250 nan 0.000 0.466 92 L N 2.168 123.378 121.223 -0.021 0.000 2.262 92 L HA 0.159 4.501 4.340 0.004 0.000 0.288 92 L C -1.632 175.220 176.870 -0.029 0.000 1.035 92 L CA -1.856 52.975 54.840 -0.016 0.000 0.820 92 L CB 1.220 43.276 42.059 -0.005 0.000 1.204 92 L HN -0.162 nan 8.230 nan 0.000 0.424 93 P HA -0.144 nan 4.420 nan 0.000 0.216 93 P C 1.064 178.307 177.300 -0.094 0.000 1.150 93 P CA 1.354 64.417 63.100 -0.061 0.000 0.843 93 P CB 0.176 31.838 31.700 -0.064 0.000 0.787 94 R N -1.459 118.974 120.500 -0.113 0.000 2.290 94 R HA 0.343 4.685 4.340 0.004 0.000 0.197 94 R C 1.244 177.516 176.300 -0.046 0.000 0.913 94 R CA 0.784 56.761 56.100 -0.206 0.000 1.040 94 R CB -0.038 29.944 30.300 -0.530 0.000 0.992 94 R HN 0.242 nan 8.270 nan 0.000 0.500 95 G N 1.369 110.171 108.800 0.003 0.000 2.627 95 G HA2 -0.233 3.729 3.960 0.004 0.000 0.214 95 G HA3 -0.233 3.729 3.960 0.004 0.000 0.214 95 G C -0.589 174.334 174.900 0.038 0.000 1.331 95 G CA -0.917 44.188 45.100 0.008 0.000 0.891 95 G HN 0.085 nan 8.290 nan 0.000 0.539 96 L N 0.742 121.921 121.223 -0.073 0.000 2.426 96 L HA 0.484 4.826 4.340 0.004 0.000 0.271 96 L C 0.888 177.678 176.870 -0.134 0.000 1.169 96 L CA -0.066 54.701 54.840 -0.122 0.000 0.836 96 L CB 1.117 43.006 42.059 -0.283 0.000 1.112 96 L HN 0.725 nan 8.230 nan 0.000 0.465 97 E N 4.264 124.377 120.200 -0.144 0.000 2.171 97 E HA 0.564 4.917 4.350 0.004 0.000 0.271 97 E C -1.312 175.105 176.600 -0.304 0.000 0.916 97 E CA -0.589 55.602 56.400 -0.349 0.000 0.774 97 E CB 1.346 30.905 29.700 -0.235 0.000 1.128 97 E HN 0.463 nan 8.360 nan 0.000 0.403 98 I N 3.493 123.837 120.570 -0.376 0.000 2.499 98 I HA 0.164 4.336 4.170 0.004 0.000 0.288 98 I C -0.480 175.517 176.117 -0.201 0.000 1.048 98 I CA -0.955 60.211 61.300 -0.224 0.000 1.062 98 I CB 1.881 39.779 38.000 -0.169 0.000 1.238 98 I HN 0.507 nan 8.210 nan 0.000 0.426 99 D N 6.087 126.416 120.400 -0.118 0.000 2.371 99 D HA 0.132 4.774 4.640 0.004 0.000 0.256 99 D C 0.478 176.784 176.300 0.011 0.000 1.193 99 D CA 0.120 54.079 54.000 -0.067 0.000 0.881 99 D CB 1.644 42.418 40.800 -0.044 0.000 1.143 99 D HN 0.410 nan 8.370 nan 0.000 0.473 100 V N 1.316 121.267 119.914 0.061 0.000 3.070 100 V HA 0.127 4.249 4.120 0.004 0.000 0.345 100 V C 1.519 177.718 176.094 0.175 0.000 1.403 100 V CA -0.300 62.114 62.300 0.191 0.000 1.155 100 V CB -0.026 31.938 31.823 0.235 0.000 1.140 100 V HN 0.407 nan 8.190 nan 0.000 0.505 101 T N 0.734 115.334 114.554 0.076 0.000 2.737 101 T HA -0.198 4.154 4.350 0.004 0.000 0.269 101 T C 1.419 176.111 174.700 -0.013 0.000 1.040 101 T CA 2.302 64.422 62.100 0.033 0.000 1.142 101 T CB -0.391 68.487 68.868 0.017 0.000 0.861 101 T HN 0.580 nan 8.240 nan 0.000 0.456 102 D N 0.618 120.970 120.400 -0.079 0.000 2.265 102 D HA -0.058 4.585 4.640 0.004 0.000 0.208 102 D C 0.909 176.914 176.300 -0.491 0.000 0.977 102 D CA 0.900 54.724 54.000 -0.294 0.000 0.871 102 D CB -0.265 40.258 40.800 -0.463 0.000 0.925 102 D HN 0.459 nan 8.370 nan 0.000 0.485 103 F N 0.510 120.414 119.950 -0.077 0.000 2.639 103 F HA 0.152 4.682 4.527 0.005 0.000 0.300 103 F C 1.865 177.602 175.800 -0.104 0.000 1.109 103 F CA -0.400 57.542 58.000 -0.096 0.000 1.335 103 F CB 0.038 38.972 39.000 -0.110 0.000 1.014 103 F HN -0.100 nan 8.300 nan 0.000 0.537 104 K N 0.146 120.554 120.400 0.013 0.000 2.152 104 K HA -0.205 4.118 4.320 0.004 0.000 0.206 104 K C 1.959 178.540 176.600 -0.031 0.000 1.048 104 K CA 1.882 58.156 56.287 -0.023 0.000 0.933 104 K CB -0.689 31.797 32.500 -0.023 0.000 0.721 104 K HN 0.284 nan 8.250 nan 0.000 0.447 105 S N 1.128 116.821 115.700 -0.012 0.000 2.419 105 S HA -0.065 4.408 4.470 0.004 0.000 0.233 105 S C 1.872 176.455 174.600 -0.028 0.000 1.016 105 S CA 0.923 59.121 58.200 -0.003 0.000 0.974 105 S CB -0.427 62.781 63.200 0.014 0.000 0.786 105 S HN 0.398 nan 8.310 nan 0.000 0.492 106 L N -0.199 121.002 121.223 -0.037 0.000 2.513 106 L HA 0.386 4.729 4.340 0.004 0.000 0.222 106 L C 0.539 177.277 176.870 -0.220 0.000 1.096 106 L CA 0.142 54.923 54.840 -0.099 0.000 0.857 106 L CB -0.195 41.824 42.059 -0.067 0.000 1.026 106 L HN 0.219 nan 8.230 nan 0.000 0.469 107 L N 1.704 122.759 121.223 -0.281 0.000 2.423 107 L HA 0.192 4.535 4.340 0.004 0.000 0.249 107 L C 0.086 176.682 176.870 -0.457 0.000 1.276 107 L CA -0.086 54.375 54.840 -0.632 0.000 1.199 107 L CB -0.240 41.387 42.059 -0.720 0.000 1.407 107 L HN 0.179 nan 8.230 nan 0.000 0.410 108 S N 0.128 115.666 115.700 -0.270 0.000 2.548 108 S HA 0.803 5.275 4.470 0.004 0.000 0.278 108 S C -0.151 174.459 174.600 0.017 0.000 1.150 108 S CA -0.057 58.123 58.200 -0.033 0.000 0.907 108 S CB 1.873 65.072 63.200 -0.000 0.000 1.108 108 S HN 0.770 nan 8.310 nan 0.000 0.459 109 G N 3.175 112.037 108.800 0.103 0.000 2.593 109 G HA2 -0.187 3.775 3.960 0.004 0.000 0.237 109 G HA3 -0.187 3.775 3.960 0.004 0.000 0.237 109 G C -0.647 174.316 174.900 0.105 0.000 1.312 109 G CA -0.159 44.988 45.100 0.079 0.000 0.896 109 G HN 1.126 nan 8.290 nan 0.000 0.574 110 N N 1.256 119.988 118.700 0.053 0.000 2.431 110 N HA 0.520 5.262 4.740 0.004 0.000 0.265 110 N C -0.125 175.401 175.510 0.026 0.000 1.184 110 N CA 0.774 53.853 53.050 0.047 0.000 0.943 110 N CB 0.900 39.388 38.487 0.002 0.000 1.080 110 N HN 0.673 nan 8.380 nan 0.000 0.477 111 T N 1.756 116.362 114.554 0.086 0.000 2.824 111 T HA 0.315 4.667 4.350 0.004 0.000 0.282 111 T C -0.338 174.415 174.700 0.090 0.000 0.993 111 T CA -0.704 61.414 62.100 0.031 0.000 0.967 111 T CB 1.242 70.075 68.868 -0.059 0.000 0.960 111 T HN 0.326 nan 8.240 nan 0.000 0.441 112 E N 2.563 122.785 120.200 0.037 0.000 2.174 112 E HA 0.532 4.885 4.350 0.004 0.000 0.282 112 E C -0.677 176.150 176.600 0.377 0.000 0.992 112 E CA -0.481 56.008 56.400 0.148 0.000 0.803 112 E CB 1.243 30.959 29.700 0.025 0.000 1.090 112 E HN 0.400 nan 8.360 nan 0.000 0.396 113 L N 2.594 124.143 121.223 0.543 0.000 2.323 113 L HA 0.599 4.942 4.340 0.004 0.000 0.265 113 L C -0.405 176.860 176.870 0.657 0.000 1.012 113 L CA -0.929 54.290 54.840 0.632 0.000 0.820 113 L CB 1.872 44.244 42.059 0.522 0.000 1.334 113 L HN 0.365 nan 8.230 nan 0.000 0.427 114 K N 1.900 122.539 120.400 0.398 0.000 2.501 114 K HA 0.616 4.938 4.320 0.004 0.000 0.252 114 K C -1.914 174.737 176.600 0.085 0.000 0.934 114 K CA -0.493 55.830 56.287 0.059 0.000 0.797 114 K CB 2.706 34.730 32.500 -0.794 0.000 1.270 114 K HN 0.608 nan 8.250 nan 0.000 0.431 115 I N 4.420 124.922 120.570 -0.113 0.000 2.465 115 I HA 0.482 4.655 4.170 0.004 0.000 0.291 115 I C -1.886 174.178 176.117 -0.087 0.000 1.014 115 I CA -0.837 60.357 61.300 -0.176 0.000 1.093 115 I CB 1.212 38.956 38.000 -0.426 0.000 1.267 115 I HN 0.830 nan 8.210 nan 0.000 0.431 116 Y N 5.747 125.940 120.300 -0.177 0.000 2.477 116 Y HA 0.639 5.192 4.550 0.005 0.000 0.347 116 Y C -1.390 174.401 175.900 -0.182 0.000 0.981 116 Y CA -0.341 57.672 58.100 -0.145 0.000 1.033 116 Y CB 2.203 40.620 38.460 -0.072 0.000 1.245 116 Y HN 0.510 nan 8.280 nan 0.000 0.455 117 T N 4.946 118.940 114.554 -0.933 0.000 2.881 117 T HA 0.166 4.518 4.350 0.004 0.000 0.290 117 T C -0.733 173.246 174.700 -1.200 0.000 1.000 117 T CA -0.810 60.808 62.100 -0.803 0.000 0.978 117 T CB 1.368 70.044 68.868 -0.319 0.000 0.997 117 T HN 0.714 nan 8.240 nan 0.000 0.443 118 E N 2.519 122.192 120.200 -0.877 0.000 2.467 118 E HA 0.092 4.444 4.350 0.004 0.000 0.321 118 E C -0.084 175.991 176.600 -0.876 0.000 1.388 118 E CA -0.114 55.802 56.400 -0.807 0.000 1.508 118 E CB 0.061 29.573 29.700 -0.314 0.000 1.250 118 E HN 0.485 nan 8.360 nan 0.000 0.500 119 T N 0.564 114.585 114.554 -0.888 0.000 2.882 119 T HA 0.222 4.574 4.350 0.004 0.000 0.287 119 T C -0.218 173.994 174.700 -0.813 0.000 0.992 119 T CA -0.446 61.287 62.100 -0.613 0.000 1.076 119 T CB 0.488 69.176 68.868 -0.300 0.000 0.961 119 T HN 0.459 nan 8.240 nan 0.000 0.490 120 W N 4.502 125.744 121.300 -0.098 0.000 2.771 120 W HA 0.489 5.152 4.660 0.004 0.000 0.412 120 W C -0.429 176.188 176.519 0.163 0.000 0.965 120 W CA -0.679 56.610 57.345 -0.092 0.000 2.045 120 W CB 0.509 29.861 29.460 -0.180 0.000 1.176 120 W HN 0.242 nan 8.180 nan 0.000 0.634 121 L N -0.395 121.000 121.223 0.287 0.000 2.388 121 L HA 0.572 4.915 4.340 0.004 0.000 0.264 121 L C 1.290 178.254 176.870 0.157 0.000 0.998 121 L CA -0.756 54.226 54.840 0.236 0.000 0.817 121 L CB 1.679 43.850 42.059 0.186 0.000 1.338 121 L HN -0.116 nan 8.230 nan 0.000 0.414 122 A N 1.202 124.093 122.820 0.119 0.000 2.019 122 A HA -0.108 4.215 4.320 0.004 0.000 0.219 122 A C 1.912 179.517 177.584 0.035 0.000 1.164 122 A CA 1.318 53.390 52.037 0.059 0.000 0.644 122 A CB -0.342 18.679 19.000 0.034 0.000 0.805 122 A HN 0.817 nan 8.150 nan 0.000 0.449 123 K N -0.551 119.875 120.400 0.042 0.000 2.211 123 K HA 0.033 4.356 4.320 0.004 0.000 0.204 123 K C 1.489 178.079 176.600 -0.017 0.000 1.047 123 K CA 0.400 56.696 56.287 0.016 0.000 0.935 123 K CB -0.699 31.815 32.500 0.023 0.000 0.728 123 K HN 0.605 nan 8.250 nan 0.000 0.452 124 G N 1.809 110.600 108.800 -0.014 0.000 2.566 124 G HA2 -0.301 3.662 3.960 0.004 0.000 0.308 124 G HA3 -0.301 3.662 3.960 0.004 0.000 0.308 124 G C -0.383 174.448 174.900 -0.116 0.000 1.317 124 G CA -0.022 45.040 45.100 -0.063 0.000 0.930 124 G HN 0.241 nan 8.290 nan 0.000 0.547 125 R N 0.466 120.848 120.500 -0.196 0.000 2.725 125 R HA 0.556 4.899 4.340 0.004 0.000 0.277 125 R C -0.480 175.494 176.300 -0.543 0.000 0.987 125 R CA -0.566 55.310 56.100 -0.374 0.000 0.901 125 R CB 1.926 31.954 30.300 -0.454 0.000 1.207 125 R HN 0.881 nan 8.270 nan 0.000 0.463 126 E N 2.385 122.215 120.200 -0.617 0.000 2.210 126 E HA 0.453 4.805 4.350 0.004 0.000 0.266 126 E C -1.344 174.928 176.600 -0.548 0.000 0.883 126 E CA -0.473 55.645 56.400 -0.469 0.000 0.761 126 E CB 1.240 30.817 29.700 -0.204 0.000 1.156 126 E HN 0.415 nan 8.360 nan 0.000 0.412 127 Y N 0.953 121.235 120.300 -0.031 0.000 2.570 127 Y HA 0.509 5.063 4.550 0.006 0.000 0.345 127 Y C -0.236 175.670 175.900 0.011 0.000 1.014 127 Y CA -0.954 57.130 58.100 -0.027 0.000 1.063 127 Y CB 2.673 41.102 38.460 -0.051 0.000 1.272 127 Y HN 0.363 nan 8.280 nan 0.000 0.477 128 S N 1.032 116.853 115.700 0.201 0.000 2.557 128 S HA 0.728 5.200 4.470 0.004 0.000 0.291 128 S C -1.343 173.318 174.600 0.102 0.000 1.116 128 S CA -0.745 57.542 58.200 0.145 0.000 0.992 128 S CB 1.585 64.833 63.200 0.080 0.000 1.028 128 S HN 0.342 nan 8.310 nan 0.000 0.484 129 V N 4.226 124.204 119.914 0.106 0.000 2.588 129 V HA 0.597 4.719 4.120 0.004 0.000 0.304 129 V C -0.876 175.181 176.094 -0.062 0.000 1.042 129 V CA -0.778 61.522 62.300 -0.001 0.000 0.877 129 V CB 1.890 33.767 31.823 0.089 0.000 0.996 129 V HN 0.991 nan 8.190 nan 0.000 0.425 130 D N 2.975 123.295 120.400 -0.135 0.000 2.523 130 D HA 0.600 5.243 4.640 0.004 0.000 0.236 130 D C -1.455 174.761 176.300 -0.140 0.000 1.094 130 D CA -0.539 53.442 54.000 -0.032 0.000 0.942 130 D CB 2.523 43.335 40.800 0.021 0.000 1.447 130 D HN 0.207 nan 8.370 nan 0.000 0.479 131 F N -0.228 119.791 119.950 0.114 0.000 2.556 131 F HA 0.306 4.835 4.527 0.003 0.000 0.314 131 F C -0.324 175.572 175.800 0.160 0.000 1.106 131 F CA -0.826 57.273 58.000 0.165 0.000 0.911 131 F CB 2.088 41.202 39.000 0.190 0.000 1.190 131 F HN -0.005 nan 8.300 nan 0.000 0.448 132 D N 3.124 123.749 120.400 0.375 0.000 2.233 132 D HA 0.503 5.145 4.640 0.004 0.000 0.240 132 D C -0.480 175.921 176.300 0.169 0.000 1.074 132 D CA 0.036 54.191 54.000 0.258 0.000 0.838 132 D CB 1.530 42.508 40.800 0.298 0.000 1.124 132 D HN 0.296 nan 8.370 nan 0.000 0.475 133 I N 2.204 122.823 120.570 0.081 0.000 2.362 133 I HA 0.250 4.423 4.170 0.004 0.000 0.289 133 I C -0.394 175.590 176.117 -0.221 0.000 0.994 133 I CA -0.937 60.311 61.300 -0.088 0.000 1.158 133 I CB 1.786 39.694 38.000 -0.152 0.000 1.315 133 I HN -0.066 nan 8.210 nan 0.000 0.451 134 V N 7.166 126.935 119.914 -0.241 0.000 2.347 134 V HA 0.306 4.428 4.120 0.004 0.000 0.280 134 V C -0.591 175.332 176.094 -0.285 0.000 1.021 134 V CA -0.596 61.604 62.300 -0.166 0.000 0.847 134 V CB 0.744 32.539 31.823 -0.045 0.000 0.990 134 V HN 0.390 nan 8.190 nan 0.000 0.444 135 Y N 3.148 123.468 120.300 0.034 0.000 2.352 135 Y HA 0.801 5.353 4.550 0.004 0.000 0.326 135 Y C 0.924 176.832 175.900 0.013 0.000 1.166 135 Y CA 0.607 58.720 58.100 0.021 0.000 1.182 135 Y CB 1.965 40.436 38.460 0.018 0.000 1.216 135 Y HN 0.803 nan 8.280 nan 0.000 0.474 136 G N 0.018 108.921 108.800 0.172 0.000 2.619 136 G HA2 0.302 4.264 3.960 0.004 0.000 0.146 136 G HA3 0.302 4.264 3.960 0.004 0.000 0.146 136 G C -1.184 173.752 174.900 0.060 0.000 1.192 136 G CA -0.316 44.839 45.100 0.092 0.000 1.063 136 G HN 0.546 nan 8.290 nan 0.000 0.538 137 T N 2.382 116.951 114.554 0.026 0.000 2.991 137 T HA 0.680 5.032 4.350 0.004 0.000 0.347 137 T C -2.621 172.069 174.700 -0.018 0.000 1.122 137 T CA -1.188 60.913 62.100 0.002 0.000 1.062 137 T CB 1.326 70.191 68.868 -0.005 0.000 1.043 137 T HN 0.390 nan 8.240 nan 0.000 0.491 138 P HA 0.276 nan 4.420 nan 0.000 0.274 138 P C 0.482 177.735 177.300 -0.078 0.000 1.246 138 P CA -0.272 62.810 63.100 -0.030 0.000 0.795 138 P CB 0.875 32.566 31.700 -0.015 0.000 1.006 139 D N -0.207 120.138 120.400 -0.091 0.000 2.097 139 D HA -0.161 4.481 4.640 0.004 0.000 0.197 139 D C -0.081 175.917 176.300 -0.504 0.000 0.984 139 D CA 1.736 55.568 54.000 -0.280 0.000 0.826 139 D CB -0.939 39.736 40.800 -0.209 0.000 0.973 139 D HN 0.439 nan 8.370 nan 0.000 0.460 140 Y N -0.523 119.773 120.300 -0.006 0.000 2.391 140 Y HA 0.402 4.954 4.550 0.004 0.000 0.341 140 Y C 1.263 177.114 175.900 -0.082 0.000 0.965 140 Y CA -0.979 57.112 58.100 -0.013 0.000 1.067 140 Y CB 2.349 40.822 38.460 0.023 0.000 1.199 140 Y HN -0.355 nan 8.280 nan 0.000 0.450 141 K N 1.698 122.077 120.400 -0.034 0.000 2.167 141 K HA -0.001 4.322 4.320 0.004 0.000 0.203 141 K C -0.678 175.610 176.600 -0.520 0.000 1.052 141 K CA 1.042 57.111 56.287 -0.363 0.000 0.956 141 K CB 0.161 32.247 32.500 -0.691 0.000 0.735 141 K HN 0.499 nan 8.250 nan 0.000 0.451 142 Y N 0.003 120.358 120.300 0.092 0.000 2.446 142 Y HA 0.278 4.831 4.550 0.004 0.000 0.338 142 Y C 0.189 176.095 175.900 0.010 0.000 1.055 142 Y CA -1.069 57.056 58.100 0.043 0.000 1.101 142 Y CB 2.028 40.506 38.460 0.030 0.000 1.221 142 Y HN -0.118 nan 8.280 nan 0.000 0.460 143 S N 0.647 116.427 115.700 0.134 0.000 2.550 143 S HA 0.964 5.436 4.470 0.004 0.000 0.270 143 S C -1.434 173.165 174.600 -0.001 0.000 1.145 143 S CA -0.695 57.513 58.200 0.013 0.000 0.852 143 S CB 1.775 64.946 63.200 -0.048 0.000 1.119 143 S HN 1.135 nan 8.310 nan 0.000 0.465 144 A N 0.754 123.541 122.820 -0.055 0.000 2.515 144 A HA 0.916 5.239 4.320 0.004 0.000 0.298 144 A C -1.109 176.424 177.584 -0.085 0.000 1.059 144 A CA -0.762 51.252 52.037 -0.040 0.000 0.698 144 A CB 1.762 20.751 19.000 -0.018 0.000 1.289 144 A HN 1.972 nan 8.150 nan 0.000 0.404 145 V N 1.861 121.756 119.914 -0.032 0.000 2.841 145 V HA 0.852 4.974 4.120 0.004 0.000 0.310 145 V C -1.498 174.665 176.094 0.115 0.000 1.090 145 V CA -0.401 61.870 62.300 -0.047 0.000 0.930 145 V CB 1.746 33.439 31.823 -0.217 0.000 1.014 145 V HN 1.622 nan 8.190 nan 0.000 0.425 146 V N 7.456 127.415 119.914 0.073 0.000 3.012 146 V HA 0.755 4.878 4.120 0.004 0.000 0.307 146 V C -2.647 173.421 176.094 -0.043 0.000 1.166 146 V CA -1.968 60.355 62.300 0.039 0.000 0.974 146 V CB 3.364 35.199 31.823 0.020 0.000 1.040 146 V HN 0.911 nan 8.190 nan 0.000 0.428 147 P HA 0.274 nan 4.420 nan 0.000 0.278 147 P C 0.325 177.350 177.300 -0.457 0.000 1.238 147 P CA 0.142 62.873 63.100 -0.616 0.000 0.794 147 P CB 1.632 32.886 31.700 -0.743 0.000 0.955 148 V N 2.899 122.485 119.914 -0.547 0.000 2.581 148 V HA 0.091 4.213 4.120 0.004 0.000 0.240 148 V C 1.184 176.999 176.094 -0.464 0.000 1.054 148 V CA 1.177 63.169 62.300 -0.514 0.000 1.076 148 V CB -0.474 30.897 31.823 -0.755 0.000 0.748 148 V HN 0.539 nan 8.190 nan 0.000 0.474 149 I N -2.123 118.134 120.570 -0.523 0.000 2.913 149 I HA 0.619 4.792 4.170 0.004 0.000 0.302 149 I C -1.561 174.178 176.117 -0.630 0.000 1.246 149 I CA -0.668 60.297 61.300 -0.558 0.000 1.010 149 I CB 2.516 40.252 38.000 -0.439 0.000 1.259 149 I HN -0.060 nan 8.210 nan 0.000 0.434 150 Q N 4.087 123.455 119.800 -0.719 0.000 2.589 150 Q HA 0.367 4.709 4.340 0.004 0.000 0.245 150 Q C -2.086 173.643 176.000 -0.452 0.000 0.931 150 Q CA -0.485 55.038 55.803 -0.467 0.000 0.730 150 Q CB 2.059 30.644 28.738 -0.255 0.000 1.315 150 Q HN 0.667 nan 8.270 nan 0.000 0.469 151 Y N 2.195 122.479 120.300 -0.028 0.000 2.837 151 Y HA 0.246 4.799 4.550 0.004 0.000 0.356 151 Y C 0.424 176.312 175.900 -0.020 0.000 1.035 151 Y CA -0.899 57.187 58.100 -0.023 0.000 1.165 151 Y CB 0.155 38.610 38.460 -0.010 0.000 1.147 151 Y HN 0.602 nan 8.280 nan 0.000 0.628 152 N N -1.180 117.578 118.700 0.095 0.000 2.261 152 N HA 0.043 4.786 4.740 0.004 0.000 0.241 152 N C 1.124 176.675 175.510 0.068 0.000 1.374 152 N CA -0.272 52.837 53.050 0.098 0.000 0.802 152 N CB 0.455 39.021 38.487 0.132 0.000 1.339 152 N HN 0.145 nan 8.380 nan 0.000 0.498 153 K N 1.616 121.986 120.400 -0.050 0.000 2.147 153 K HA -0.052 4.271 4.320 0.004 0.000 0.205 153 K C 0.235 176.622 176.600 -0.356 0.000 1.049 153 K CA 1.696 57.877 56.287 -0.177 0.000 0.936 153 K CB 0.075 32.448 32.500 -0.212 0.000 0.722 153 K HN 0.459 nan 8.250 nan 0.000 0.446 154 S N -2.167 113.268 115.700 -0.442 0.000 2.672 154 S HA 0.117 4.589 4.470 0.004 0.000 0.271 154 S C 0.723 174.694 174.600 -1.050 0.000 1.171 154 S CA -0.174 57.605 58.200 -0.701 0.000 0.817 154 S CB 1.198 64.159 63.200 -0.397 0.000 1.150 154 S HN 0.137 nan 8.310 nan 0.000 0.478 155 S N 0.781 115.756 115.700 -1.209 0.000 2.399 155 S HA -0.079 4.393 4.470 0.004 0.000 0.231 155 S C 1.664 175.784 174.600 -0.799 0.000 1.022 155 S CA 1.016 58.656 58.200 -0.935 0.000 0.983 155 S CB -1.035 61.777 63.200 -0.647 0.000 0.803 155 S HN 1.178 nan 8.310 nan 0.000 0.480 156 I N -1.945 118.052 120.570 -0.955 0.000 3.904 156 I HA 0.343 4.516 4.170 0.004 0.000 0.333 156 I C -0.091 175.292 176.117 -1.224 0.000 1.361 156 I CA 0.181 60.678 61.300 -1.339 0.000 1.116 156 I CB -0.096 37.123 38.000 -1.301 0.000 1.028 156 I HN -0.031 nan 8.210 nan 0.000 0.398 157 D N 2.292 122.248 120.400 -0.740 0.000 2.368 157 D HA 0.240 4.882 4.640 0.004 0.000 0.218 157 D C 1.207 177.324 176.300 -0.306 0.000 1.112 157 D CA 0.160 53.869 54.000 -0.484 0.000 0.834 157 D CB 1.159 41.762 40.800 -0.329 0.000 0.953 157 D HN 0.518 nan 8.370 nan 0.000 0.505 158 G N 0.196 108.823 108.800 -0.289 0.000 2.494 158 G HA2 0.305 4.268 3.960 0.004 0.000 0.270 158 G HA3 0.305 4.268 3.960 0.004 0.000 0.270 158 G C 0.126 175.035 174.900 0.016 0.000 1.423 158 G CA -0.339 44.745 45.100 -0.028 0.000 1.055 158 G HN -0.019 nan 8.290 nan 0.000 0.536 159 V N 2.119 122.045 119.914 0.021 0.000 2.508 159 V HA 0.196 4.319 4.120 0.004 0.000 0.281 159 V C -1.867 174.185 176.094 -0.071 0.000 1.041 159 V CA -1.074 61.117 62.300 -0.183 0.000 1.016 159 V CB 1.104 32.789 31.823 -0.230 0.000 0.984 159 V HN 0.424 nan 8.190 nan 0.000 0.478 160 P HA 0.061 nan 4.420 nan 0.000 0.264 160 P C -1.113 176.145 177.300 -0.070 0.000 1.193 160 P CA 0.209 63.246 63.100 -0.105 0.000 0.763 160 P CB 0.110 31.807 31.700 -0.006 0.000 0.810 161 Y N 2.563 122.710 120.300 -0.254 0.000 2.335 161 Y HA 0.503 5.055 4.550 0.004 0.000 0.338 161 Y C 1.237 177.227 175.900 0.149 0.000 0.977 161 Y CA 0.150 58.192 58.100 -0.097 0.000 1.114 161 Y CB 1.046 39.368 38.460 -0.230 0.000 1.182 161 Y HN 0.739 nan 8.280 nan 0.000 0.463 162 G N 3.685 112.406 108.800 -0.131 0.000 2.176 162 G HA2 -0.253 3.709 3.960 0.004 0.000 0.253 162 G HA3 -0.253 3.709 3.960 0.004 0.000 0.253 162 G C -0.031 174.778 174.900 -0.153 0.000 0.979 162 G CA 0.290 45.287 45.100 -0.172 0.000 0.641 162 G HN 0.593 nan 8.290 nan 0.000 0.530 163 K N -0.023 120.351 120.400 -0.043 0.000 2.395 163 K HA 0.779 5.102 4.320 0.004 0.000 0.247 163 K C 0.370 176.997 176.600 0.046 0.000 0.973 163 K CA -0.115 56.155 56.287 -0.028 0.000 0.828 163 K CB 1.875 34.357 32.500 -0.029 0.000 1.272 163 K HN 0.596 nan 8.250 nan 0.000 0.439 164 A N 2.458 125.280 122.820 0.003 0.000 2.425 164 A HA 0.308 4.630 4.320 0.004 0.000 0.249 164 A C -0.500 177.093 177.584 0.015 0.000 1.084 164 A CA 0.137 52.154 52.037 -0.034 0.000 0.781 164 A CB -0.073 18.894 19.000 -0.055 0.000 1.019 164 A HN 0.862 nan 8.150 nan 0.000 0.490 165 H N -0.977 118.100 119.070 0.012 0.000 2.943 165 H HA 0.584 5.143 4.556 0.004 0.000 0.323 165 H C -0.282 175.051 175.328 0.008 0.000 1.296 165 H CA -0.000 56.052 56.048 0.006 0.000 1.155 165 H CB 1.055 30.817 29.762 0.000 0.000 1.882 165 H HN 0.538 nan 8.280 nan 0.000 0.553 166 T N -0.668 113.976 114.554 0.149 0.000 3.132 166 T HA 0.319 4.672 4.350 0.004 0.000 0.274 166 T C 0.527 175.316 174.700 0.148 0.000 1.011 166 T CA -0.457 61.690 62.100 0.078 0.000 0.899 166 T CB -0.479 68.418 68.868 0.049 0.000 1.089 166 T HN 0.293 nan 8.240 nan 0.000 0.543 167 L N 2.199 123.623 121.223 0.335 0.000 2.367 167 L HA 0.559 4.902 4.340 0.004 0.000 0.275 167 L C 1.115 178.115 176.870 0.217 0.000 1.129 167 L CA -0.840 54.071 54.840 0.117 0.000 0.839 167 L CB 0.507 42.357 42.059 -0.349 0.000 1.133 167 L HN 0.328 nan 8.230 nan 0.000 0.453 168 G N 3.008 111.946 108.800 0.231 0.000 2.361 168 G HA2 0.331 4.293 3.960 0.004 0.000 0.260 168 G HA3 0.331 4.293 3.960 0.004 0.000 0.260 168 G C 0.268 175.384 174.900 0.361 0.000 1.261 168 G CA -0.345 44.910 45.100 0.258 0.000 0.897 168 G HN 0.463 nan 8.290 nan 0.000 0.499 169 L N 1.084 122.504 121.223 0.328 0.000 2.966 169 L HA 0.397 4.740 4.340 0.004 0.000 0.262 169 L C 0.896 177.968 176.870 0.336 0.000 1.165 169 L CA 0.308 55.376 54.840 0.379 0.000 0.978 169 L CB -0.161 42.130 42.059 0.387 0.000 1.337 169 L HN 0.565 nan 8.230 nan 0.000 0.563 170 K N 0.572 121.129 120.400 0.261 0.000 2.324 170 K HA 0.588 4.910 4.320 0.004 0.000 0.253 170 K C -0.814 175.900 176.600 0.190 0.000 0.932 170 K CA -0.578 55.853 56.287 0.240 0.000 0.799 170 K CB 1.549 34.143 32.500 0.156 0.000 1.154 170 K HN -0.269 nan 8.250 nan 0.000 0.425 171 K N 2.166 122.683 120.400 0.195 0.000 2.533 171 K HA 0.310 4.632 4.320 0.004 0.000 0.272 171 K C -1.305 175.306 176.600 0.017 0.000 0.985 171 K CA -0.967 55.354 56.287 0.058 0.000 0.876 171 K CB 1.743 34.214 32.500 -0.047 0.000 1.452 171 K HN 0.702 nan 8.250 nan 0.000 0.439 172 N N 0.474 119.133 118.700 -0.067 0.000 2.362 172 N HA 0.532 5.274 4.740 0.004 0.000 0.298 172 N C -0.829 174.522 175.510 -0.266 0.000 1.048 172 N CA -0.487 52.477 53.050 -0.144 0.000 0.858 172 N CB 1.510 39.941 38.487 -0.093 0.000 1.218 172 N HN 0.283 nan 8.380 nan 0.000 0.488 173 I N 1.163 121.419 120.570 -0.522 0.000 2.509 173 I HA 0.296 4.468 4.170 0.004 0.000 0.293 173 I C -0.581 175.189 176.117 -0.578 0.000 1.020 173 I CA -0.636 60.297 61.300 -0.611 0.000 1.088 173 I CB 2.086 39.561 38.000 -0.875 0.000 1.267 173 I HN 0.353 nan 8.210 nan 0.000 0.430 174 Q N 6.197 125.826 119.800 -0.285 0.000 2.309 174 Q HA 0.539 4.882 4.340 0.004 0.000 0.270 174 Q C -1.625 174.343 176.000 -0.053 0.000 1.023 174 Q CA -0.699 55.021 55.803 -0.138 0.000 0.758 174 Q CB 2.056 30.741 28.738 -0.087 0.000 1.247 174 Q HN 0.592 nan 8.270 nan 0.000 0.455 175 L N 5.311 126.556 121.223 0.036 0.000 2.334 175 L HA 0.470 4.812 4.340 0.004 0.000 0.277 175 L C -2.039 174.848 176.870 0.029 0.000 1.075 175 L CA -2.057 52.816 54.840 0.055 0.000 0.804 175 L CB 0.779 42.916 42.059 0.130 0.000 1.174 175 L HN 0.453 nan 8.230 nan 0.000 0.438 176 P HA -0.020 nan 4.420 nan 0.000 0.265 176 P C 0.767 178.072 177.300 0.008 0.000 1.187 176 P CA -0.072 63.027 63.100 -0.001 0.000 0.766 176 P CB 0.472 32.164 31.700 -0.015 0.000 0.820 177 T N -0.483 114.076 114.554 0.008 0.000 2.849 177 T HA -0.232 4.120 4.350 0.004 0.000 0.270 177 T C 0.970 175.677 174.700 0.011 0.000 1.066 177 T CA 1.682 63.790 62.100 0.013 0.000 1.130 177 T CB -1.160 67.714 68.868 0.010 0.000 0.864 177 T HN 0.617 nan 8.240 nan 0.000 0.481 178 N N 0.496 119.198 118.700 0.004 0.000 2.313 178 N HA 0.091 4.833 4.740 0.004 0.000 0.207 178 N C -0.405 175.109 175.510 0.007 0.000 1.141 178 N CA -0.346 52.709 53.050 0.008 0.000 0.830 178 N CB -0.077 38.411 38.487 0.002 0.000 1.008 178 N HN 0.077 nan 8.380 nan 0.000 0.481 179 T N 0.890 115.442 114.554 -0.003 0.000 2.928 179 T HA 0.002 4.354 4.350 0.004 0.000 0.305 179 T C 0.758 175.440 174.700 -0.029 0.000 1.035 179 T CA 0.183 62.266 62.100 -0.029 0.000 1.145 179 T CB 1.323 70.177 68.868 -0.024 0.000 0.963 179 T HN 0.317 nan 8.240 nan 0.000 0.545 180 E N 1.186 121.336 120.200 -0.083 0.000 2.372 180 E HA 0.172 4.524 4.350 0.004 0.000 0.201 180 E C 0.555 177.074 176.600 -0.136 0.000 0.938 180 E CA 0.117 56.485 56.400 -0.053 0.000 0.944 180 E CB 0.664 30.413 29.700 0.083 0.000 0.937 180 E HN 0.330 nan 8.360 nan 0.000 0.495 181 K N 0.490 120.719 120.400 -0.284 0.000 2.543 181 K HA 0.630 4.953 4.320 0.004 0.000 0.255 181 K C -2.010 174.485 176.600 -0.175 0.000 0.934 181 K CA -0.432 55.725 56.287 -0.217 0.000 0.810 181 K CB 2.289 34.575 32.500 -0.356 0.000 1.315 181 K HN 0.028 nan 8.250 nan 0.000 0.433 182 A N 2.651 125.438 122.820 -0.055 0.000 2.515 182 A HA 0.827 5.150 4.320 0.004 0.000 0.298 182 A C -1.976 175.638 177.584 0.050 0.000 1.059 182 A CA -0.658 51.321 52.037 -0.098 0.000 0.698 182 A CB 1.044 20.023 19.000 -0.036 0.000 1.289 182 A HN 0.727 nan 8.150 nan 0.000 0.404 183 Y N -1.318 118.970 120.300 -0.021 0.000 2.677 183 Y HA 0.736 5.289 4.550 0.004 0.000 0.334 183 Y C -1.704 174.187 175.900 -0.015 0.000 1.196 183 Y CA -1.502 56.579 58.100 -0.031 0.000 1.059 183 Y CB 0.661 39.084 38.460 -0.061 0.000 1.315 183 Y HN 0.554 nan 8.280 nan 0.000 0.455 184 L N 2.831 124.198 121.223 0.239 0.000 2.334 184 L HA 0.670 5.012 4.340 0.004 0.000 0.275 184 L C -0.133 176.874 176.870 0.230 0.000 1.036 184 L CA -0.970 53.983 54.840 0.188 0.000 0.807 184 L CB 1.799 43.961 42.059 0.173 0.000 1.231 184 L HN 0.756 nan 8.230 nan 0.000 0.438 185 R N 1.479 122.116 120.500 0.227 0.000 2.409 185 R HA 0.542 4.885 4.340 0.004 0.000 0.313 185 R C -1.494 174.952 176.300 0.243 0.000 0.953 185 R CA -0.230 55.998 56.100 0.215 0.000 0.849 185 R CB 1.517 31.930 30.300 0.188 0.000 1.171 185 R HN 0.677 nan 8.270 nan 0.000 0.458 186 T N 2.527 117.184 114.554 0.172 0.000 2.863 186 T HA 0.408 4.761 4.350 0.004 0.000 0.285 186 T C -0.895 173.854 174.700 0.081 0.000 1.009 186 T CA -0.442 61.754 62.100 0.159 0.000 0.989 186 T CB 1.951 70.978 68.868 0.265 0.000 1.004 186 T HN 0.455 nan 8.240 nan 0.000 0.455 187 T N 3.240 117.843 114.554 0.082 0.000 2.847 187 T HA 0.669 5.022 4.350 0.004 0.000 0.291 187 T C -0.840 173.889 174.700 0.049 0.000 0.998 187 T CA -0.507 61.624 62.100 0.052 0.000 0.967 187 T CB 0.706 69.608 68.868 0.058 0.000 0.954 187 T HN 0.594 nan 8.240 nan 0.000 0.441 188 I N 2.843 123.454 120.570 0.069 0.000 2.686 188 I HA 0.747 4.920 4.170 0.004 0.000 0.295 188 I C -1.097 175.141 176.117 0.201 0.000 1.114 188 I CA -0.388 60.986 61.300 0.124 0.000 1.038 188 I CB 1.694 39.756 38.000 0.102 0.000 1.238 188 I HN 0.756 nan 8.210 nan 0.000 0.420 189 S N 4.420 120.283 115.700 0.272 0.000 2.541 189 S HA 0.849 5.322 4.470 0.004 0.000 0.271 189 S C -0.677 174.182 174.600 0.432 0.000 1.133 189 S CA -0.592 57.786 58.200 0.297 0.000 0.876 189 S CB 1.572 64.757 63.200 -0.025 0.000 1.105 189 S HN 0.949 nan 8.310 nan 0.000 0.470 190 G N 0.308 109.422 108.800 0.523 0.000 2.432 190 G HA2 0.658 4.621 3.960 0.004 0.000 0.331 190 G HA3 0.658 4.621 3.960 0.004 0.000 0.331 190 G C -1.868 173.237 174.900 0.341 0.000 1.170 190 G CA -0.980 44.297 45.100 0.296 0.000 0.943 190 G HN 0.814 nan 8.290 nan 0.000 0.483 191 W N 0.586 121.890 121.300 0.006 0.000 2.936 191 W HA 0.645 5.307 4.660 0.004 0.000 0.338 191 W C 0.101 176.621 176.519 0.002 0.000 1.121 191 W CA 0.293 57.675 57.345 0.061 0.000 1.209 191 W CB 2.223 31.722 29.460 0.065 0.000 1.420 191 W HN 1.436 nan 8.180 nan 0.000 0.516 192 G N 3.009 111.300 108.800 -0.849 0.000 2.465 192 G HA2 0.127 4.089 3.960 0.004 0.000 0.681 192 G HA3 0.127 4.089 3.960 0.004 0.000 0.681 192 G C -1.287 173.388 174.900 -0.376 0.000 1.340 192 G CA -0.359 44.266 45.100 -0.791 0.000 0.884 192 G HN 1.465 nan 8.290 nan 0.000 0.650 193 H N -0.896 118.084 119.070 -0.150 0.000 2.549 193 H HA 0.766 5.324 4.556 0.004 0.000 0.253 193 H C 0.809 176.267 175.328 0.216 0.000 1.170 193 H CA 0.297 56.395 56.048 0.084 0.000 0.943 193 H CB -0.199 29.617 29.762 0.090 0.000 1.849 193 H HN 1.175 nan 8.280 nan 0.000 0.603 194 A N 1.068 124.024 122.820 0.225 0.000 2.466 194 A HA 0.330 4.652 4.320 0.004 0.000 0.238 194 A C 0.205 178.057 177.584 0.445 0.000 1.074 194 A CA -0.316 51.905 52.037 0.307 0.000 0.774 194 A CB 0.433 19.619 19.000 0.310 0.000 1.015 194 A HN 0.551 nan 8.150 nan 0.000 0.498 195 K N 1.586 122.150 120.400 0.273 0.000 2.123 195 K HA 0.485 4.807 4.320 0.004 0.000 0.248 195 K C -2.620 174.077 176.600 0.161 0.000 0.969 195 K CA -1.947 54.419 56.287 0.132 0.000 0.882 195 K CB 1.095 33.485 32.500 -0.184 0.000 1.080 195 K HN 0.480 nan 8.250 nan 0.000 0.441 196 P HA -0.013 nan 4.420 nan 0.000 0.271 196 P C -1.032 176.500 177.300 0.387 0.000 1.216 196 P CA 0.020 63.203 63.100 0.139 0.000 0.776 196 P CB 0.304 32.065 31.700 0.103 0.000 0.881 197 Y N 1.007 121.414 120.300 0.177 0.000 2.397 197 Y HA 0.116 4.669 4.550 0.004 0.000 0.335 197 Y C 1.348 177.323 175.900 0.125 0.000 1.213 197 Y CA 0.065 58.242 58.100 0.128 0.000 1.391 197 Y CB -0.285 38.205 38.460 0.049 0.000 1.293 197 Y HN 0.352 nan 8.280 nan 0.000 0.557 198 D N 0.335 120.885 120.400 0.251 0.000 2.377 198 D HA 0.391 5.034 4.640 0.004 0.000 0.245 198 D C -0.165 176.208 176.300 0.121 0.000 1.196 198 D CA -0.232 53.868 54.000 0.167 0.000 0.962 198 D CB 0.620 41.483 40.800 0.105 0.000 1.127 198 D HN 0.656 nan 8.370 nan 0.000 0.471 199 A N -0.443 122.439 122.820 0.103 0.000 2.555 199 A HA 0.429 4.751 4.320 0.004 0.000 0.233 199 A C 1.316 178.917 177.584 0.029 0.000 1.060 199 A CA 0.730 52.809 52.037 0.071 0.000 0.759 199 A CB -0.408 18.635 19.000 0.072 0.000 0.995 199 A HN 0.917 nan 8.150 nan 0.000 0.506 200 G N 0.199 108.997 108.800 -0.004 0.000 2.157 200 G HA2 -0.016 3.947 3.960 0.004 0.000 0.248 200 G HA3 -0.016 3.947 3.960 0.004 0.000 0.248 200 G C 0.589 175.390 174.900 -0.166 0.000 0.979 200 G CA 0.582 45.646 45.100 -0.060 0.000 0.650 200 G HN 2.104 nan 8.290 nan 0.000 0.529 201 S N -1.446 114.162 115.700 -0.153 0.000 3.749 201 S HA -0.206 4.266 4.470 0.004 0.000 0.348 201 S C 0.680 174.837 174.600 -0.740 0.000 1.045 201 S CA 1.500 59.464 58.200 -0.393 0.000 1.051 201 S CB -0.661 62.316 63.200 -0.372 0.000 0.898 201 S HN 0.958 nan 8.310 nan 0.000 0.472 202 R N 1.302 121.552 120.500 -0.418 0.000 2.230 202 R HA 0.441 4.783 4.340 0.004 0.000 0.337 202 R C 0.929 177.120 176.300 -0.183 0.000 1.063 202 R CA 0.143 56.036 56.100 -0.345 0.000 0.935 202 R CB 0.979 31.160 30.300 -0.198 0.000 1.121 202 R HN 0.329 nan 8.270 nan 0.000 0.486 203 G N 1.522 110.208 108.800 -0.189 0.000 2.537 203 G HA2 0.260 4.222 3.960 0.004 0.000 0.273 203 G HA3 0.260 4.222 3.960 0.004 0.000 0.273 203 G C -0.316 174.634 174.900 0.082 0.000 1.189 203 G CA -0.417 44.806 45.100 0.205 0.000 0.881 203 G HN 0.552 nan 8.290 nan 0.000 0.535 204 c N -0.160 118.402 118.600 -0.063 0.000 2.370 204 c HA 0.629 5.202 4.570 0.004 0.000 0.354 204 c C 1.399 175.386 174.090 -0.172 0.000 1.218 204 c CA 0.220 56.380 56.329 -0.281 0.000 2.154 204 c CB 1.113 43.116 42.510 -0.845 0.000 2.391 204 c HN 0.863 nan 8.230 nan 0.000 0.540 205 A N 0.671 123.367 122.820 -0.207 0.000 2.431 205 A HA 0.135 4.457 4.320 0.004 0.000 0.239 205 A C 1.761 179.250 177.584 -0.159 0.000 1.230 205 A CA 0.204 52.069 52.037 -0.286 0.000 0.928 205 A CB -0.325 18.212 19.000 -0.773 0.000 1.006 205 A HN 0.968 nan 8.150 nan 0.000 0.520 206 E N -0.699 119.391 120.200 -0.183 0.000 2.072 206 E HA -0.194 4.158 4.350 0.004 0.000 0.191 206 E C 1.253 177.462 176.600 -0.651 0.000 0.985 206 E CA 1.598 57.800 56.400 -0.329 0.000 0.801 206 E CB -0.110 29.269 29.700 -0.534 0.000 0.750 206 E HN 0.779 nan 8.360 nan 0.000 0.452 207 W N 0.567 121.694 121.300 -0.288 0.000 2.842 207 W HA 0.194 4.856 4.660 0.004 0.000 0.267 207 W C 0.709 176.858 176.519 -0.618 0.000 1.219 207 W CA -0.403 56.670 57.345 -0.452 0.000 1.458 207 W CB 0.036 29.268 29.460 -0.381 0.000 1.006 207 W HN 0.060 nan 8.180 nan 0.000 0.603 208 c N 1.315 119.778 118.600 -0.229 0.000 2.555 208 c HA 0.427 5.000 4.570 0.004 0.000 0.385 208 c C 0.336 174.307 174.090 -0.197 0.000 1.296 208 c CA -1.771 54.408 56.329 -0.250 0.000 1.757 208 c CB -1.879 40.529 42.510 -0.170 0.000 2.445 208 c HN 0.072 nan 8.230 nan 0.000 0.571 209 F N 4.254 124.226 119.950 0.037 0.000 2.571 209 F HA 0.437 4.966 4.527 0.004 0.000 0.384 209 F C 1.243 177.057 175.800 0.023 0.000 1.058 209 F CA 0.694 58.710 58.000 0.027 0.000 1.200 209 F CB 0.214 39.226 39.000 0.020 0.000 1.077 209 F HN 0.552 nan 8.300 nan 0.000 0.558 210 R N 1.172 121.771 120.500 0.164 0.000 2.771 210 R HA 0.551 4.893 4.340 0.004 0.000 0.274 210 R C -1.082 175.105 176.300 -0.188 0.000 0.987 210 R CA -0.936 55.158 56.100 -0.009 0.000 0.908 210 R CB 2.089 32.362 30.300 -0.045 0.000 1.213 210 R HN 0.427 nan 8.270 nan 0.000 0.468 211 T N 2.789 117.199 114.554 -0.240 0.000 2.833 211 T HA 0.395 4.748 4.350 0.004 0.000 0.297 211 T C -0.429 174.098 174.700 -0.289 0.000 1.015 211 T CA -0.694 61.276 62.100 -0.217 0.000 0.963 211 T CB 0.574 69.408 68.868 -0.056 0.000 0.955 211 T HN 0.293 nan 8.240 nan 0.000 0.449 212 H N 1.312 120.385 119.070 0.006 0.000 2.523 212 H HA 0.691 5.250 4.556 0.004 0.000 0.345 212 H C 0.080 175.197 175.328 -0.351 0.000 1.261 212 H CA -0.666 55.278 56.048 -0.175 0.000 1.343 212 H CB 1.292 30.910 29.762 -0.240 0.000 1.650 212 H HN 0.413 nan 8.280 nan 0.000 0.591 213 T N 1.295 115.573 114.554 -0.459 0.000 2.912 213 T HA 0.440 4.792 4.350 0.004 0.000 0.299 213 T C 0.239 174.493 174.700 -0.744 0.000 1.052 213 T CA -0.642 61.164 62.100 -0.490 0.000 0.996 213 T CB 1.325 70.027 68.868 -0.276 0.000 1.070 213 T HN 0.291 nan 8.240 nan 0.000 0.465 214 I N 2.446 122.680 120.570 -0.560 0.000 2.339 214 I HA 0.596 4.768 4.170 0.004 0.000 0.290 214 I C 0.285 176.226 176.117 -0.293 0.000 0.994 214 I CA -0.847 60.173 61.300 -0.466 0.000 1.191 214 I CB 1.288 39.168 38.000 -0.199 0.000 1.343 214 I HN 0.657 nan 8.210 nan 0.000 0.458 215 A N 8.004 130.645 122.820 -0.299 0.000 2.292 215 A HA 0.729 5.052 4.320 0.004 0.000 0.319 215 A C -0.556 176.964 177.584 -0.106 0.000 1.206 215 A CA -0.471 51.453 52.037 -0.190 0.000 0.835 215 A CB 0.718 19.630 19.000 -0.146 0.000 1.164 215 A HN 0.543 nan 8.150 nan 0.000 0.505 216 I N 2.275 122.801 120.570 -0.073 0.000 2.355 216 I HA 0.236 4.408 4.170 0.004 0.000 0.288 216 I C 0.339 176.475 176.117 0.031 0.000 0.999 216 I CA -0.144 61.176 61.300 0.033 0.000 1.163 216 I CB 0.159 38.136 38.000 -0.038 0.000 1.316 216 I HN 0.969 nan 8.210 nan 0.000 0.454 217 N N 4.805 123.576 118.700 0.118 0.000 2.735 217 N HA -0.267 4.475 4.740 0.004 0.000 0.248 217 N C 0.463 175.990 175.510 0.028 0.000 1.083 217 N CA 0.692 53.794 53.050 0.086 0.000 0.703 217 N CB -0.700 37.827 38.487 0.067 0.000 1.005 217 N HN 0.756 nan 8.380 nan 0.000 0.550 218 N N -2.458 116.251 118.700 0.015 0.000 2.936 218 N HA -0.202 4.540 4.740 0.004 0.000 0.236 218 N C -0.591 174.896 175.510 -0.038 0.000 0.930 218 N CA 1.395 54.439 53.050 -0.010 0.000 0.966 218 N CB -0.956 37.533 38.487 0.004 0.000 1.090 218 N HN 0.647 nan 8.380 nan 0.000 0.592 219 A N 0.173 122.956 122.820 -0.060 0.000 2.304 219 A HA 0.603 4.925 4.320 0.004 0.000 0.323 219 A C -0.040 177.464 177.584 -0.133 0.000 1.195 219 A CA -0.536 51.449 52.037 -0.087 0.000 0.826 219 A CB 0.462 19.408 19.000 -0.089 0.000 1.184 219 A HN 0.374 nan 8.150 nan 0.000 0.496 220 N N 1.669 120.289 118.700 -0.133 0.000 2.411 220 N HA 0.131 4.874 4.740 0.004 0.000 0.265 220 N C 0.440 175.811 175.510 -0.231 0.000 1.266 220 N CA 0.305 53.253 53.050 -0.169 0.000 0.889 220 N CB 0.631 39.039 38.487 -0.132 0.000 1.069 220 N HN 0.683 nan 8.380 nan 0.000 0.476 221 T N 1.697 116.051 114.554 -0.334 0.000 3.058 221 T HA 0.169 4.521 4.350 0.004 0.000 0.247 221 T C -0.347 173.903 174.700 -0.751 0.000 0.987 221 T CA 0.383 62.124 62.100 -0.599 0.000 1.062 221 T CB 0.308 68.692 68.868 -0.807 0.000 1.048 221 T HN 0.232 nan 8.240 nan 0.000 0.468 222 F N 1.522 121.386 119.950 -0.144 0.000 2.563 222 F HA 0.611 5.141 4.527 0.004 0.000 0.316 222 F C -0.186 175.489 175.800 -0.207 0.000 1.076 222 F CA -1.261 56.662 58.000 -0.128 0.000 0.921 222 F CB 1.538 40.475 39.000 -0.104 0.000 1.209 222 F HN -0.248 nan 8.300 nan 0.000 0.462 223 Q N 1.409 121.266 119.800 0.094 0.000 2.337 223 Q HA 0.362 4.704 4.340 0.004 0.000 0.266 223 Q C -1.350 174.769 176.000 0.199 0.000 1.023 223 Q CA -0.544 55.273 55.803 0.024 0.000 0.829 223 Q CB 2.595 31.354 28.738 0.035 0.000 1.306 223 Q HN 0.792 nan 8.270 nan 0.000 0.449 224 H N 1.354 120.439 119.070 0.025 0.000 2.638 224 H HA 0.207 4.766 4.556 0.004 0.000 0.303 224 H C -0.574 174.761 175.328 0.011 0.000 1.034 224 H CA -0.391 55.692 56.048 0.059 0.000 1.225 224 H CB 1.726 31.579 29.762 0.153 0.000 1.394 224 H HN 0.356 nan 8.280 nan 0.000 0.477 225 Q N 3.566 123.446 119.800 0.133 0.000 2.294 225 Q HA 0.158 4.500 4.340 0.004 0.000 0.257 225 Q C -0.971 175.074 176.000 0.075 0.000 0.955 225 Q CA -0.978 54.860 55.803 0.059 0.000 0.936 225 Q CB 0.677 29.438 28.738 0.038 0.000 1.188 225 Q HN 0.492 nan 8.270 nan 0.000 0.420 226 L N 4.726 125.995 121.223 0.077 0.000 2.352 226 L HA 0.399 4.741 4.340 0.004 0.000 0.272 226 L C 0.514 177.519 176.870 0.225 0.000 1.109 226 L CA 0.232 55.163 54.840 0.152 0.000 0.952 226 L CB 0.736 42.907 42.059 0.187 0.000 1.314 226 L HN 0.697 nan 8.230 nan 0.000 0.427 227 G N 0.814 109.707 108.800 0.154 0.000 3.008 227 G HA2 0.720 4.683 3.960 0.004 0.000 0.181 227 G HA3 0.720 4.683 3.960 0.004 0.000 0.181 227 G C -0.915 174.052 174.900 0.111 0.000 1.309 227 G CA -0.335 44.811 45.100 0.076 0.000 1.009 227 G HN 0.529 nan 8.290 nan 0.000 0.584 228 A N -0.316 122.447 122.820 -0.094 0.000 2.302 228 A HA 0.555 4.877 4.320 0.004 0.000 0.295 228 A C 0.939 178.532 177.584 0.015 0.000 1.235 228 A CA -0.466 51.568 52.037 -0.004 0.000 0.876 228 A CB 0.139 19.054 19.000 -0.142 0.000 1.133 228 A HN 0.483 nan 8.150 nan 0.000 0.533 229 L N 2.648 123.906 121.223 0.058 0.000 2.446 229 L HA 0.242 4.585 4.340 0.004 0.000 0.219 229 L C 1.389 178.292 176.870 0.055 0.000 1.116 229 L CA 0.766 55.641 54.840 0.058 0.000 0.844 229 L CB -0.182 41.930 42.059 0.087 0.000 0.970 229 L HN 1.066 nan 8.230 nan 0.000 0.457 230 G N -0.643 108.190 108.800 0.054 0.000 2.600 230 G HA2 -0.192 3.770 3.960 0.004 0.000 0.251 230 G HA3 -0.192 3.770 3.960 0.004 0.000 0.251 230 G C 0.455 175.405 174.900 0.083 0.000 1.142 230 G CA -0.137 44.995 45.100 0.053 0.000 0.994 230 G HN 0.243 nan 8.290 nan 0.000 0.511 231 c N 0.409 119.062 118.600 0.088 0.000 2.410 231 c HA -0.035 4.537 4.570 0.004 0.000 0.281 231 c C 3.158 177.342 174.090 0.156 0.000 1.318 231 c CA 1.728 58.142 56.329 0.141 0.000 1.776 231 c CB -1.027 41.561 42.510 0.130 0.000 1.942 231 c HN 1.201 nan 8.230 nan 0.000 0.508 232 S N 1.265 116.985 115.700 0.034 0.000 2.474 232 S HA 0.054 4.526 4.470 0.004 0.000 0.235 232 S C 1.548 176.237 174.600 0.149 0.000 0.997 232 S CA 1.115 59.287 58.200 -0.047 0.000 0.949 232 S CB -0.310 62.816 63.200 -0.123 0.000 0.766 232 S HN 0.634 nan 8.310 nan 0.000 0.517 233 A N 1.111 124.027 122.820 0.160 0.000 2.307 233 A HA 0.325 4.647 4.320 0.004 0.000 0.218 233 A C 0.617 178.320 177.584 0.199 0.000 1.228 233 A CA -0.525 51.611 52.037 0.164 0.000 0.857 233 A CB -0.833 18.228 19.000 0.101 0.000 0.897 233 A HN 0.638 nan 8.150 nan 0.000 0.495 234 N N 1.358 120.231 118.700 0.290 0.000 2.365 234 N HA 0.032 4.775 4.740 0.004 0.000 0.265 234 N C -1.446 174.155 175.510 0.153 0.000 1.288 234 N CA -0.955 52.239 53.050 0.239 0.000 0.869 234 N CB 1.078 39.765 38.487 0.332 0.000 1.071 234 N HN 0.079 nan 8.380 nan 0.000 0.480 235 P HA -0.118 nan 4.420 nan 0.000 0.222 235 P C 0.192 177.487 177.300 -0.008 0.000 1.147 235 P CA 1.080 64.206 63.100 0.043 0.000 0.790 235 P CB 0.141 31.862 31.700 0.034 0.000 0.780 236 I N 1.962 122.521 120.570 -0.019 0.000 2.268 236 I HA 0.015 4.188 4.170 0.004 0.000 0.298 236 I C 0.705 176.658 176.117 -0.275 0.000 1.185 236 I CA -0.058 61.187 61.300 -0.092 0.000 1.548 236 I CB -0.504 37.469 38.000 -0.045 0.000 1.492 236 I HN -0.018 nan 8.210 nan 0.000 0.711 237 N N 3.403 121.911 118.700 -0.319 0.000 2.273 237 N HA -0.039 4.703 4.740 0.004 0.000 0.231 237 N C 0.158 175.283 175.510 -0.642 0.000 1.134 237 N CA -0.487 52.170 53.050 -0.654 0.000 0.856 237 N CB -0.472 37.889 38.487 -0.209 0.000 1.068 237 N HN 0.567 nan 8.380 nan 0.000 0.510 238 N N -0.731 117.693 118.700 -0.459 0.000 2.453 238 N HA 0.090 4.832 4.740 0.004 0.000 0.270 238 N C 0.284 175.614 175.510 -0.300 0.000 1.195 238 N CA -0.479 52.392 53.050 -0.299 0.000 0.902 238 N CB 0.319 38.716 38.487 -0.151 0.000 1.186 238 N HN 0.129 nan 8.380 nan 0.000 0.510 239 Q N -0.081 119.363 119.800 -0.593 0.000 2.425 239 Q HA 0.139 4.482 4.340 0.004 0.000 0.204 239 Q C -0.096 175.903 176.000 -0.001 0.000 0.933 239 Q CA 0.042 55.667 55.803 -0.298 0.000 0.939 239 Q CB 0.416 28.951 28.738 -0.338 0.000 1.044 239 Q HN 0.338 nan 8.270 nan 0.000 0.513 240 S N 2.595 118.285 115.700 -0.017 0.000 2.563 240 S HA 0.027 4.499 4.470 0.004 0.000 0.284 240 S C -1.701 172.792 174.600 -0.178 0.000 1.331 240 S CA -0.711 57.550 58.200 0.101 0.000 1.047 240 S CB 0.484 63.764 63.200 0.135 0.000 0.859 240 S HN 0.198 nan 8.310 nan 0.000 0.514 241 P HA 0.164 nan 4.420 nan 0.000 0.256 241 P C 0.504 177.842 177.300 0.062 0.000 1.384 241 P CA -0.069 62.980 63.100 -0.084 0.000 0.879 241 P CB -0.365 31.234 31.700 -0.168 0.000 1.403 242 G N 0.870 109.780 108.800 0.184 0.000 2.594 242 G HA2 -0.053 3.910 3.960 0.004 0.000 0.243 242 G HA3 -0.053 3.910 3.960 0.004 0.000 0.243 242 G C 0.014 174.764 174.900 -0.249 0.000 1.229 242 G CA -0.535 44.396 45.100 -0.281 0.000 0.843 242 G HN 0.210 nan 8.290 nan 0.000 0.578 243 N N 1.389 119.752 118.700 -0.561 0.000 3.178 243 N HA 0.017 4.759 4.740 0.004 0.000 0.300 243 N C 1.094 176.690 175.510 0.143 0.000 1.242 243 N CA -0.565 52.420 53.050 -0.108 0.000 1.192 243 N CB 0.002 38.515 38.487 0.044 0.000 1.463 243 N HN 0.776 nan 8.380 nan 0.000 0.539 244 W N 1.931 123.275 121.300 0.074 0.000 2.737 244 W HA 0.046 4.709 4.660 0.006 0.000 0.262 244 W C 1.038 177.679 176.519 0.204 0.000 1.282 244 W CA 0.637 58.152 57.345 0.285 0.000 1.386 244 W CB -0.902 28.746 29.460 0.312 0.000 1.099 244 W HN 0.156 nan 8.180 nan 0.000 0.621 245 T N -1.559 112.643 114.554 -0.586 0.000 3.043 245 T HA 0.137 4.489 4.350 0.004 0.000 0.263 245 T C -1.795 172.795 174.700 -0.185 0.000 1.094 245 T CA -0.108 61.621 62.100 -0.618 0.000 1.127 245 T CB -1.460 66.861 68.868 -0.912 0.000 0.905 245 T HN -0.166 nan 8.240 nan 0.000 0.490 246 P HA 0.374 nan 4.420 nan 0.000 0.279 246 P C -0.614 176.764 177.300 0.130 0.000 1.239 246 P CA -0.279 62.865 63.100 0.075 0.000 0.789 246 P CB 0.459 32.254 31.700 0.159 0.000 0.933 247 D N 2.902 123.386 120.400 0.140 0.000 2.351 247 D HA 0.173 4.816 4.640 0.004 0.000 0.251 247 D C 0.622 176.931 176.300 0.016 0.000 1.137 247 D CA 0.243 54.308 54.000 0.108 0.000 0.879 247 D CB 0.773 41.701 40.800 0.213 0.000 1.181 247 D HN 0.132 nan 8.370 nan 0.000 0.448 248 R N 0.343 120.639 120.500 -0.340 0.000 2.549 248 R HA 0.594 4.936 4.340 0.004 0.000 0.259 248 R C -0.196 175.846 176.300 -0.429 0.000 1.095 248 R CA -0.709 54.907 56.100 -0.808 0.000 1.148 248 R CB 0.614 29.805 30.300 -1.847 0.000 1.181 248 R HN 0.404 nan 8.270 nan 0.000 0.571 249 A N 0.967 123.505 122.820 -0.471 0.000 2.539 249 A HA 0.457 4.779 4.320 0.004 0.000 0.306 249 A C 0.823 178.450 177.584 0.070 0.000 1.392 249 A CA 0.414 52.421 52.037 -0.050 0.000 1.060 249 A CB -1.137 17.834 19.000 -0.049 0.000 1.134 249 A HN 0.840 nan 8.150 nan 0.000 0.542 250 G N 1.241 110.123 108.800 0.137 0.000 2.136 250 G HA2 -0.198 3.764 3.960 0.004 0.000 0.242 250 G HA3 -0.198 3.764 3.960 0.004 0.000 0.242 250 G C -0.077 175.023 174.900 0.334 0.000 0.989 250 G CA 0.314 45.545 45.100 0.218 0.000 0.682 250 G HN 1.900 nan 8.290 nan 0.000 0.522 251 W N -2.166 119.174 121.300 0.067 0.000 2.989 251 W HA 0.634 5.296 4.660 0.004 0.000 0.344 251 W C -0.884 175.664 176.519 0.048 0.000 1.233 251 W CA -0.898 56.477 57.345 0.050 0.000 1.187 251 W CB 0.551 30.034 29.460 0.038 0.000 1.443 251 W HN 0.517 nan 8.180 nan 0.000 0.573 252 c N 1.902 120.789 118.600 0.478 0.000 2.783 252 c HA 0.577 5.149 4.570 0.004 0.000 0.312 252 c C -2.202 172.192 174.090 0.505 0.000 1.182 252 c CA -1.270 55.258 56.329 0.332 0.000 1.432 252 c CB 2.302 44.958 42.510 0.244 0.000 1.933 252 c HN 0.208 nan 8.230 nan 0.000 0.473 253 P HA 0.284 nan 4.420 nan 0.000 0.271 253 P C 0.638 178.111 177.300 0.287 0.000 1.216 253 P CA 1.312 64.640 63.100 0.381 0.000 0.771 253 P CB 0.356 32.240 31.700 0.307 0.000 0.864 254 G N 1.405 110.329 108.800 0.206 0.000 2.160 254 G HA2 -0.249 3.714 3.960 0.004 0.000 0.244 254 G HA3 -0.249 3.714 3.960 0.004 0.000 0.244 254 G C -0.175 174.819 174.900 0.157 0.000 1.022 254 G CA 0.035 45.235 45.100 0.167 0.000 0.741 254 G HN 0.533 nan 8.290 nan 0.000 0.508 255 M N -0.436 119.274 119.600 0.185 0.000 2.593 255 M HA 0.704 5.187 4.480 0.004 0.000 0.290 255 M C 0.334 176.724 176.300 0.150 0.000 1.244 255 M CA -0.301 55.088 55.300 0.148 0.000 0.857 255 M CB 2.064 34.767 32.600 0.172 0.000 1.738 255 M HN 0.616 nan 8.290 nan 0.000 0.461 256 A N 1.572 124.449 122.820 0.094 0.000 2.351 256 A HA 0.539 4.861 4.320 0.004 0.000 0.257 256 A C -0.552 177.082 177.584 0.083 0.000 1.087 256 A CA -0.485 51.604 52.037 0.087 0.000 0.798 256 A CB 0.225 19.233 19.000 0.013 0.000 1.033 256 A HN 0.591 nan 8.150 nan 0.000 0.488 257 V N 4.161 124.102 119.914 0.045 0.000 2.508 257 V HA 0.209 4.331 4.120 0.004 0.000 0.281 257 V C -1.830 174.289 176.094 0.040 0.000 1.041 257 V CA -0.971 61.357 62.300 0.046 0.000 1.016 257 V CB 0.624 32.428 31.823 -0.033 0.000 0.984 257 V HN 0.814 nan 8.190 nan 0.000 0.478 258 P HA 0.120 nan 4.420 nan 0.000 0.267 258 P C -0.210 177.095 177.300 0.008 0.000 1.200 258 P CA 0.017 63.135 63.100 0.030 0.000 0.772 258 P CB 0.209 31.928 31.700 0.032 0.000 0.855 259 T N 3.914 118.466 114.554 -0.003 0.000 2.743 259 T HA 0.312 4.664 4.350 0.004 0.000 0.293 259 T C 0.304 174.982 174.700 -0.037 0.000 0.945 259 T CA -0.488 61.610 62.100 -0.003 0.000 1.030 259 T CB 0.189 69.063 68.868 0.009 0.000 0.912 259 T HN 0.225 nan 8.240 nan 0.000 0.483 260 R N 3.023 123.485 120.500 -0.063 0.000 2.255 260 R HA 0.499 4.841 4.340 0.004 0.000 0.326 260 R C -0.589 175.672 176.300 -0.064 0.000 0.986 260 R CA -0.821 55.206 56.100 -0.123 0.000 0.847 260 R CB 1.023 31.116 30.300 -0.345 0.000 1.111 260 R HN 0.418 nan 8.270 nan 0.000 0.452 261 I N 3.144 123.659 120.570 -0.091 0.000 2.362 261 I HA 0.252 4.424 4.170 0.004 0.000 0.289 261 I C -0.536 175.471 176.117 -0.184 0.000 0.994 261 I CA -0.551 60.671 61.300 -0.130 0.000 1.158 261 I CB 1.622 39.475 38.000 -0.245 0.000 1.315 261 I HN 0.523 nan 8.210 nan 0.000 0.451 262 D N 6.393 126.642 120.400 -0.252 0.000 2.425 262 D HA 0.275 4.918 4.640 0.004 0.000 0.240 262 D C -0.300 175.760 176.300 -0.399 0.000 1.080 262 D CA -0.279 53.349 54.000 -0.621 0.000 0.836 262 D CB 3.024 42.906 40.800 -1.529 0.000 1.125 262 D HN 0.055 nan 8.370 nan 0.000 0.525 263 V N 3.564 123.392 119.914 -0.143 0.000 2.488 263 V HA 0.166 4.289 4.120 0.004 0.000 0.277 263 V C 0.789 177.015 176.094 0.220 0.000 1.046 263 V CA -0.439 61.907 62.300 0.076 0.000 0.986 263 V CB 0.781 32.640 31.823 0.060 0.000 0.989 263 V HN 0.335 nan 8.190 nan 0.000 0.475 264 L N 3.994 125.334 121.223 0.194 0.000 2.418 264 L HA 0.322 4.665 4.340 0.004 0.000 0.265 264 L C 0.681 177.595 176.870 0.073 0.000 1.143 264 L CA -0.130 54.808 54.840 0.164 0.000 0.809 264 L CB 0.490 42.573 42.059 0.040 0.000 1.124 264 L HN 0.649 nan 8.230 nan 0.000 0.456 265 N N 0.837 119.540 118.700 0.006 0.000 2.475 265 N HA -0.002 4.741 4.740 0.004 0.000 0.267 265 N C 0.765 176.251 175.510 -0.040 0.000 1.169 265 N CA 0.037 53.074 53.050 -0.022 0.000 0.947 265 N CB 0.472 38.925 38.487 -0.057 0.000 1.061 265 N HN 0.523 nan 8.380 nan 0.000 0.466 266 N N 0.651 119.346 118.700 -0.008 0.000 2.272 266 N HA -0.199 4.544 4.740 0.004 0.000 0.185 266 N C 1.308 176.812 175.510 -0.011 0.000 1.014 266 N CA 0.899 53.947 53.050 -0.003 0.000 0.870 266 N CB 0.022 38.519 38.487 0.017 0.000 0.975 266 N HN 0.620 nan 8.380 nan 0.000 0.433 267 S N 0.564 116.252 115.700 -0.020 0.000 2.537 267 S HA -0.029 4.443 4.470 0.004 0.000 0.240 267 S C 1.548 176.134 174.600 -0.022 0.000 0.981 267 S CA 0.589 58.779 58.200 -0.016 0.000 0.948 267 S CB -0.321 62.867 63.200 -0.020 0.000 0.759 267 S HN 0.284 nan 8.310 nan 0.000 0.531 268 L N 0.986 122.174 121.223 -0.059 0.000 2.509 268 L HA 0.136 4.478 4.340 0.004 0.000 0.222 268 L C 0.973 177.872 176.870 0.049 0.000 1.123 268 L CA 0.019 54.823 54.840 -0.061 0.000 0.856 268 L CB -0.841 41.018 42.059 -0.334 0.000 0.985 268 L HN 0.178 nan 8.230 nan 0.000 0.456 269 T N 0.905 115.478 114.554 0.032 0.000 2.946 269 T HA 0.166 4.518 4.350 0.004 0.000 0.312 269 T C 1.138 175.878 174.700 0.068 0.000 1.066 269 T CA 0.931 63.065 62.100 0.056 0.000 1.138 269 T CB 0.526 69.412 68.868 0.030 0.000 1.014 269 T HN 0.582 nan 8.240 nan 0.000 0.544 270 G N 2.180 111.024 108.800 0.073 0.000 2.323 270 G HA2 -0.142 3.821 3.960 0.004 0.000 0.292 270 G HA3 -0.142 3.821 3.960 0.004 0.000 0.292 270 G C 0.173 175.115 174.900 0.070 0.000 1.040 270 G CA 0.480 45.614 45.100 0.058 0.000 0.942 270 G HN 1.288 nan 8.290 nan 0.000 0.506 271 S N -1.741 114.026 115.700 0.112 0.000 2.638 271 S HA 0.816 5.288 4.470 0.004 0.000 0.274 271 S C -0.458 174.237 174.600 0.157 0.000 1.157 271 S CA 0.252 58.528 58.200 0.126 0.000 0.826 271 S CB 2.144 65.429 63.200 0.142 0.000 1.139 271 S HN 0.679 nan 8.310 nan 0.000 0.474 272 T N 3.057 117.677 114.554 0.111 0.000 2.758 272 T HA 0.632 4.984 4.350 0.004 0.000 0.285 272 T C -0.759 174.013 174.700 0.119 0.000 0.981 272 T CA -0.310 61.808 62.100 0.030 0.000 0.965 272 T CB -0.337 68.521 68.868 -0.016 0.000 0.927 272 T HN 0.560 nan 8.240 nan 0.000 0.448 273 F N 0.404 120.376 119.950 0.036 0.000 2.593 273 F HA 0.832 5.361 4.527 0.004 0.000 0.320 273 F C 0.155 175.997 175.800 0.069 0.000 1.060 273 F CA -1.456 56.572 58.000 0.048 0.000 0.940 273 F CB 1.001 40.033 39.000 0.054 0.000 1.268 273 F HN 0.427 nan 8.300 nan 0.000 0.475 274 S N 1.314 117.164 115.700 0.251 0.000 2.554 274 S HA 0.572 5.044 4.470 0.004 0.000 0.278 274 S C -1.309 173.496 174.600 0.342 0.000 1.242 274 S CA -0.485 57.824 58.200 0.183 0.000 1.051 274 S CB 1.204 64.484 63.200 0.132 0.000 0.986 274 S HN 0.911 nan 8.310 nan 0.000 0.502 275 Y N 0.812 121.188 120.300 0.127 0.000 2.409 275 Y HA 0.670 5.222 4.550 0.004 0.000 0.343 275 Y C -0.673 175.293 175.900 0.109 0.000 0.973 275 Y CA -0.889 57.310 58.100 0.165 0.000 1.064 275 Y CB 1.697 40.251 38.460 0.156 0.000 1.207 275 Y HN 0.948 nan 8.280 nan 0.000 0.452 276 E N 5.134 125.153 120.200 -0.302 0.000 2.291 276 E HA 0.209 4.561 4.350 0.004 0.000 0.276 276 E C -2.344 173.985 176.600 -0.451 0.000 0.896 276 E CA -0.854 55.421 56.400 -0.208 0.000 0.774 276 E CB 1.433 31.104 29.700 -0.049 0.000 1.227 276 E HN 0.749 nan 8.360 nan 0.000 0.413 277 Y N 3.698 123.781 120.300 -0.362 0.000 2.367 277 Y HA 0.345 4.897 4.550 0.004 0.000 0.342 277 Y C -0.793 174.882 175.900 -0.375 0.000 0.979 277 Y CA -0.230 57.628 58.100 -0.403 0.000 1.161 277 Y CB 0.757 39.051 38.460 -0.277 0.000 1.155 277 Y HN 0.297 nan 8.280 nan 0.000 0.503 278 K N 6.471 126.488 120.400 -0.638 0.000 2.307 278 K HA 0.342 4.664 4.320 0.004 0.000 0.263 278 K C -1.423 174.942 176.600 -0.392 0.000 0.973 278 K CA -0.570 55.517 56.287 -0.332 0.000 0.846 278 K CB 1.329 33.720 32.500 -0.182 0.000 1.100 278 K HN 0.402 nan 8.250 nan 0.000 0.438 279 F N 1.630 121.633 119.950 0.089 0.000 2.375 279 F HA 0.132 4.662 4.527 0.004 0.000 0.333 279 F C 1.200 177.247 175.800 0.413 0.000 1.104 279 F CA -0.420 57.647 58.000 0.113 0.000 1.149 279 F CB 0.852 39.933 39.000 0.135 0.000 1.190 279 F HN 0.415 nan 8.300 nan 0.000 0.533 280 Q N 1.727 122.044 119.800 0.861 0.000 2.300 280 Q HA 0.062 4.404 4.340 0.004 0.000 0.280 280 Q C -0.249 176.119 176.000 0.615 0.000 1.033 280 Q CA -0.205 55.931 55.803 0.556 0.000 0.903 280 Q CB 0.580 29.572 28.738 0.423 0.000 1.195 280 Q HN 0.730 nan 8.270 nan 0.000 0.386 281 S N 3.664 119.608 115.700 0.406 0.000 2.563 281 S HA 0.126 4.599 4.470 0.004 0.000 0.294 281 S C -0.995 173.837 174.600 0.387 0.000 1.279 281 S CA 0.119 58.521 58.200 0.336 0.000 1.069 281 S CB 0.117 63.441 63.200 0.206 0.000 0.828 281 S HN 0.613 nan 8.310 nan 0.000 0.497 282 W N 1.483 122.785 121.300 0.004 0.000 3.464 282 W HA 0.373 5.035 4.660 0.004 0.000 0.292 282 W C -1.569 174.820 176.519 -0.216 0.000 1.262 282 W CA -0.367 56.901 57.345 -0.129 0.000 1.202 282 W CB 0.969 30.275 29.460 -0.256 0.000 1.334 282 W HN 0.439 nan 8.180 nan 0.000 0.561 283 T N 3.937 117.884 114.554 -1.011 0.000 2.841 283 T HA 0.243 4.595 4.350 0.004 0.000 0.285 283 T C -0.801 173.036 174.700 -1.438 0.000 0.991 283 T CA -0.680 60.883 62.100 -0.895 0.000 0.966 283 T CB 1.119 69.689 68.868 -0.496 0.000 0.962 283 T HN 0.417 nan 8.240 nan 0.000 0.438 284 N N 2.377 120.435 118.700 -1.070 0.000 2.430 284 N HA 0.074 4.816 4.740 0.004 0.000 0.265 284 N C 1.432 176.661 175.510 -0.469 0.000 1.100 284 N CA -0.410 52.119 53.050 -0.869 0.000 0.961 284 N CB 0.504 38.788 38.487 -0.338 0.000 1.075 284 N HN 0.742 nan 8.380 nan 0.000 0.478 285 N N 3.303 121.782 118.700 -0.368 0.000 2.515 285 N HA -0.008 4.734 4.740 0.004 0.000 0.185 285 N C 0.962 176.387 175.510 -0.142 0.000 1.109 285 N CA 0.381 53.298 53.050 -0.223 0.000 0.903 285 N CB 0.121 38.500 38.487 -0.180 0.000 0.969 285 N HN 0.707 nan 8.380 nan 0.000 0.450 286 G N 0.909 109.639 108.800 -0.118 0.000 2.155 286 G HA2 -0.359 3.603 3.960 0.004 0.000 0.257 286 G HA3 -0.359 3.603 3.960 0.004 0.000 0.257 286 G C 0.835 175.711 174.900 -0.039 0.000 0.983 286 G CA 0.954 46.016 45.100 -0.065 0.000 0.676 286 G HN 0.614 nan 8.290 nan 0.000 0.528 287 T N -3.559 110.967 114.554 -0.047 0.000 3.081 287 T HA 0.241 4.593 4.350 0.004 0.000 0.255 287 T C 1.029 175.725 174.700 -0.007 0.000 1.113 287 T CA 1.158 63.235 62.100 -0.038 0.000 1.082 287 T CB 0.225 69.053 68.868 -0.068 0.000 0.939 287 T HN 0.325 nan 8.240 nan 0.000 0.506 288 N N 0.760 119.477 118.700 0.028 0.000 2.622 288 N HA 0.443 5.185 4.740 0.004 0.000 0.304 288 N C 0.228 175.827 175.510 0.149 0.000 1.844 288 N CA 0.663 53.779 53.050 0.110 0.000 0.886 288 N CB 0.607 39.172 38.487 0.130 0.000 1.366 288 N HN 0.673 nan 8.380 nan 0.000 0.491 289 G N 0.421 109.275 108.800 0.090 0.000 2.728 289 G HA2 -0.195 3.767 3.960 0.004 0.000 0.294 289 G HA3 -0.195 3.767 3.960 0.004 0.000 0.294 289 G C -1.224 173.707 174.900 0.051 0.000 1.342 289 G CA -0.599 44.544 45.100 0.071 0.000 0.866 289 G HN 0.289 nan 8.290 nan 0.000 0.534 290 D N -0.078 120.368 120.400 0.077 0.000 2.487 290 D HA 0.757 5.400 4.640 0.004 0.000 0.262 290 D C 0.592 176.856 176.300 -0.060 0.000 1.130 290 D CA 0.642 54.621 54.000 -0.035 0.000 1.038 290 D CB 1.639 42.354 40.800 -0.142 0.000 1.142 290 D HN 1.270 nan 8.370 nan 0.000 0.575 291 A N 0.167 122.792 122.820 -0.325 0.000 2.449 291 A HA 0.721 5.044 4.320 0.004 0.000 0.302 291 A C -1.591 175.608 177.584 -0.643 0.000 1.048 291 A CA -0.593 51.306 52.037 -0.230 0.000 0.708 291 A CB 1.030 20.010 19.000 -0.034 0.000 1.274 291 A HN 0.381 nan 8.150 nan 0.000 0.410 292 F N -0.205 119.767 119.950 0.037 0.000 2.613 292 F HA 0.587 5.117 4.527 0.004 0.000 0.310 292 F C -1.177 174.483 175.800 -0.232 0.000 1.085 292 F CA -0.447 57.500 58.000 -0.088 0.000 0.945 292 F CB 1.956 40.915 39.000 -0.067 0.000 1.298 292 F HN 0.483 nan 8.300 nan 0.000 0.455 293 Y N 1.387 121.739 120.300 0.086 0.000 2.328 293 Y HA 0.657 5.210 4.550 0.004 0.000 0.333 293 Y C 0.083 176.037 175.900 0.091 0.000 0.958 293 Y CA -1.339 56.790 58.100 0.048 0.000 1.167 293 Y CB 1.643 40.053 38.460 -0.084 0.000 1.151 293 Y HN 0.684 nan 8.280 nan 0.000 0.470 294 A N 5.703 128.691 122.820 0.279 0.000 2.320 294 A HA 0.657 4.979 4.320 0.004 0.000 0.287 294 A C -0.617 177.091 177.584 0.206 0.000 1.181 294 A CA -0.348 51.807 52.037 0.197 0.000 0.831 294 A CB 0.018 19.135 19.000 0.194 0.000 1.102 294 A HN 0.822 nan 8.150 nan 0.000 0.513 295 I N 2.248 122.914 120.570 0.159 0.000 2.802 295 I HA 0.640 4.812 4.170 0.004 0.000 0.298 295 I C -0.463 175.644 176.117 -0.017 0.000 1.176 295 I CA -0.313 61.023 61.300 0.060 0.000 1.025 295 I CB 2.348 40.340 38.000 -0.013 0.000 1.243 295 I HN 0.700 nan 8.210 nan 0.000 0.424 296 S N 4.069 119.739 115.700 -0.051 0.000 2.538 296 S HA 0.719 5.191 4.470 0.004 0.000 0.288 296 S C -0.942 173.560 174.600 -0.164 0.000 1.108 296 S CA -0.634 57.465 58.200 -0.167 0.000 0.971 296 S CB 1.816 64.976 63.200 -0.066 0.000 1.041 296 S HN 0.605 nan 8.310 nan 0.000 0.483 297 S N 1.747 117.221 115.700 -0.376 0.000 2.614 297 S HA 0.779 5.251 4.470 0.004 0.000 0.288 297 S C -1.719 172.603 174.600 -0.464 0.000 1.137 297 S CA -0.596 57.481 58.200 -0.204 0.000 0.992 297 S CB 0.212 63.396 63.200 -0.027 0.000 1.026 297 S HN 0.581 nan 8.310 nan 0.000 0.486 298 F N 2.261 122.164 119.950 -0.078 0.000 2.561 298 F HA 0.655 5.185 4.527 0.004 0.000 0.321 298 F C 0.102 175.825 175.800 -0.127 0.000 1.065 298 F CA -0.906 57.009 58.000 -0.141 0.000 0.934 298 F CB 1.793 40.720 39.000 -0.121 0.000 1.215 298 F HN 0.322 nan 8.300 nan 0.000 0.471 299 V N 4.801 124.733 119.914 0.031 0.000 2.435 299 V HA 0.612 4.735 4.120 0.004 0.000 0.290 299 V C -1.086 174.932 176.094 -0.126 0.000 1.030 299 V CA -0.543 61.740 62.300 -0.028 0.000 0.881 299 V CB 0.955 32.770 31.823 -0.012 0.000 0.983 299 V HN 0.494 nan 8.190 nan 0.000 0.445 300 I N 6.458 126.846 120.570 -0.302 0.000 2.404 300 I HA 0.754 4.926 4.170 0.004 0.000 0.293 300 I C 0.401 176.245 176.117 -0.454 0.000 0.992 300 I CA -1.096 59.917 61.300 -0.477 0.000 1.149 300 I CB 1.092 38.554 38.000 -0.896 0.000 1.315 300 I HN 0.761 nan 8.210 nan 0.000 0.446 301 A N 6.876 129.521 122.820 -0.293 0.000 2.343 301 A HA 0.821 5.143 4.320 0.004 0.000 0.316 301 A C -0.310 177.147 177.584 -0.212 0.000 1.104 301 A CA -0.695 51.208 52.037 -0.224 0.000 0.768 301 A CB 1.207 20.137 19.000 -0.117 0.000 1.213 301 A HN 0.676 nan 8.150 nan 0.000 0.456 302 K N 0.646 120.888 120.400 -0.264 0.000 2.328 302 K HA 0.823 5.145 4.320 0.004 0.000 0.246 302 K C -0.725 175.722 176.600 -0.256 0.000 0.955 302 K CA -0.647 55.481 56.287 -0.264 0.000 0.817 302 K CB 2.196 34.442 32.500 -0.423 0.000 1.208 302 K HN 0.646 nan 8.250 nan 0.000 0.432 303 S N 0.093 115.785 115.700 -0.013 0.000 2.578 303 S HA 0.210 4.682 4.470 0.004 0.000 0.272 303 S C -0.901 173.937 174.600 0.396 0.000 1.145 303 S CA -0.727 57.568 58.200 0.159 0.000 0.835 303 S CB 1.187 64.451 63.200 0.106 0.000 1.104 303 S HN 0.747 nan 8.310 nan 0.000 0.458 304 N N 0.468 119.402 118.700 0.391 0.000 2.336 304 N HA 0.138 4.880 4.740 0.004 0.000 0.189 304 N C -0.080 175.682 175.510 0.419 0.000 1.113 304 N CA 0.508 53.775 53.050 0.360 0.000 0.858 304 N CB 0.517 39.132 38.487 0.213 0.000 0.970 304 N HN 0.696 nan 8.380 nan 0.000 0.471 305 T N -1.771 112.958 114.554 0.291 0.000 2.918 305 T HA 0.439 4.792 4.350 0.004 0.000 0.286 305 T C -2.943 171.591 174.700 -0.278 0.000 1.026 305 T CA -2.516 59.618 62.100 0.057 0.000 1.031 305 T CB 2.042 70.915 68.868 0.009 0.000 1.046 305 T HN -0.270 nan 8.240 nan 0.000 0.479 306 P HA 0.234 nan 4.420 nan 0.000 0.261 306 P C -0.741 176.358 177.300 -0.335 0.000 1.173 306 P CA 0.004 62.569 63.100 -0.892 0.000 0.760 306 P CB 0.224 31.534 31.700 -0.651 0.000 0.783 307 I N 1.792 122.241 120.570 -0.202 0.000 2.608 307 I HA 0.369 4.541 4.170 0.004 0.000 0.295 307 I C 0.083 176.166 176.117 -0.058 0.000 1.049 307 I CA -0.637 60.613 61.300 -0.084 0.000 1.063 307 I CB 1.862 39.847 38.000 -0.024 0.000 1.248 307 I HN 0.340 nan 8.210 nan 0.000 0.424 308 S N 5.763 121.434 115.700 -0.047 0.000 2.693 308 S HA 0.777 5.249 4.470 0.004 0.000 0.276 308 S C 0.103 174.689 174.600 -0.024 0.000 1.192 308 S CA -0.541 57.639 58.200 -0.034 0.000 0.994 308 S CB 1.500 64.680 63.200 -0.033 0.000 1.012 308 S HN 0.868 nan 8.310 nan 0.000 0.550 309 A N 1.900 124.711 122.820 -0.014 0.000 2.477 309 A HA 0.571 4.893 4.320 0.004 0.000 0.246 309 A C -2.234 175.339 177.584 -0.019 0.000 1.078 309 A CA -1.281 50.752 52.037 -0.007 0.000 0.770 309 A CB -1.010 17.999 19.000 0.016 0.000 1.011 309 A HN 0.714 nan 8.150 nan 0.000 0.494 310 P HA 0.249 nan 4.420 nan 0.000 0.270 310 P C -0.728 176.542 177.300 -0.049 0.000 1.223 310 P CA -0.180 62.896 63.100 -0.039 0.000 0.785 310 P CB 0.471 32.144 31.700 -0.046 0.000 0.923 311 V N 2.390 122.264 119.914 -0.067 0.000 2.370 311 V HA 0.231 4.353 4.120 0.004 0.000 0.283 311 V C 0.136 176.164 176.094 -0.110 0.000 1.023 311 V CA -0.503 61.754 62.300 -0.071 0.000 0.857 311 V CB 1.661 33.450 31.823 -0.058 0.000 0.985 311 V HN 0.202 nan 8.190 nan 0.000 0.443 312 V N 5.052 124.903 119.914 -0.105 0.000 2.417 312 V HA 0.725 4.847 4.120 0.004 0.000 0.291 312 V C 0.307 176.342 176.094 -0.099 0.000 1.024 312 V CA -0.230 61.989 62.300 -0.135 0.000 0.861 312 V CB 1.932 33.658 31.823 -0.162 0.000 0.985 312 V HN 1.046 nan 8.190 nan 0.000 0.436 313 T N 0.989 115.487 114.554 -0.094 0.000 2.887 313 T HA 0.545 4.898 4.350 0.004 0.000 0.292 313 T C -0.263 174.412 174.700 -0.041 0.000 1.087 313 T CA -0.965 61.100 62.100 -0.058 0.000 1.009 313 T CB 1.510 70.350 68.868 -0.047 0.000 1.203 313 T HN 0.430 nan 8.240 nan 0.000 0.518 314 N N 0.000 118.690 118.700 -0.016 0.000 1.763 314 N HA 0.000 4.742 4.740 0.004 0.000 0.220 314 N CA 0.000 53.055 53.050 0.008 0.000 0.885 314 N CB 0.000 38.499 38.487 0.020 0.000 1.341 314 N HN 0.000 nan 8.380 nan 0.000 0.667