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 3i9v_1_4 DATA FIRST_RESID 26 DATA SEQUENCE MTLNVGXXXX XXXGVLRLMV TLSGEEVLEV VPHIGYLHTG FEKTMEHRTY DATA SEQUENCE LQNITYTPRM DYLHSFAHDL AYALAVEKLL GAVVPPRAET IRVILNELSR DATA SEQUENCE LASHLVFLGT GLLDLGALTP FFYAFRERET ILDLFEWVTG QRFHHNYIRI DATA SEQUENCE GGVKEDLPEE FVPELKKLLE VLPHRIDEYE ALFAESPIFY ERARGVGVIP DATA SEQUENCE PEVAIDLGLT GGSLRASGVN YDVRKAYPYS GYETYTFDVP LGERGDVFDR DATA SEQUENCE MLVRIREMRE SVKIIKQALE RLEPGPVRDP NPQITPPPRH LLETSMEAVI DATA SEQUENCE YHFKHYTEGF HPPKGEVYVP TESARGELGY YIVSDGGSMP YRVKVRAPSF DATA SEQUENCE VNLQSLPYAC KGEQVPDMVA IIASLDPVMG DVDR 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 176.306 176.300 0.011 0.000 1.140 26 M CA 0.000 55.305 55.300 0.008 0.000 0.988 26 M CB 0.000 32.604 32.600 0.006 0.000 1.302 27 T N 4.979 119.542 114.554 0.014 0.000 2.781 27 T HA 0.481 4.823 4.350 -0.012 0.000 0.305 27 T C -0.612 174.101 174.700 0.022 0.000 1.001 27 T CA -0.379 61.732 62.100 0.019 0.000 0.950 27 T CB 0.595 69.478 68.868 0.024 0.000 0.955 27 T HN 0.554 nan 8.240 nan 0.000 0.471 28 L N 3.940 125.176 121.223 0.021 0.000 2.375 28 L HA 0.562 4.895 4.340 -0.012 0.000 0.271 28 L C 0.196 177.084 176.870 0.030 0.000 1.107 28 L CA -0.332 54.520 54.840 0.021 0.000 0.806 28 L CB 1.054 43.122 42.059 0.016 0.000 1.146 28 L HN 0.405 nan 8.230 nan 0.000 0.447 29 N N 3.238 121.956 118.700 0.031 0.000 3.044 29 N HA 0.260 4.993 4.740 -0.012 0.000 0.254 29 N C -1.586 173.943 175.510 0.031 0.000 1.253 29 N CA -0.341 52.734 53.050 0.041 0.000 0.944 29 N CB 0.338 38.851 38.487 0.043 0.000 1.217 29 N HN 0.350 nan 8.380 nan 0.000 0.498 30 V N 1.651 121.583 119.914 0.030 0.000 2.408 30 V HA 0.767 4.880 4.120 -0.012 0.000 0.267 30 V C 1.036 177.141 176.094 0.018 0.000 1.047 30 V CA -0.157 62.154 62.300 0.020 0.000 0.937 30 V CB 0.561 32.395 31.823 0.018 0.000 0.999 30 V HN 0.614 nan 8.190 nan 0.000 0.472 40 V N 1.485 121.422 119.914 0.039 0.000 2.988 40 V HA 0.666 4.779 4.120 -0.012 0.000 0.356 40 V C -0.136 175.958 176.094 -0.001 0.000 1.380 40 V CA -0.083 62.217 62.300 -0.001 0.000 1.184 40 V CB 0.147 32.003 31.823 0.054 0.000 1.204 40 V HN 0.604 nan 8.190 nan 0.000 0.530 41 L N 1.350 122.588 121.223 0.025 0.000 2.334 41 L HA 0.660 4.993 4.340 -0.012 0.000 0.275 41 L C -0.255 176.619 176.870 0.007 0.000 1.036 41 L CA -0.115 54.769 54.840 0.074 0.000 0.807 41 L CB 1.421 43.535 42.059 0.092 0.000 1.231 41 L HN 0.300 nan 8.230 nan 0.000 0.438 42 R N 4.920 125.466 120.500 0.076 0.000 2.599 42 R HA 0.633 4.966 4.340 -0.012 0.000 0.295 42 R C -2.057 174.319 176.300 0.128 0.000 0.963 42 R CA -0.704 55.439 56.100 0.072 0.000 0.883 42 R CB 1.212 31.562 30.300 0.083 0.000 1.171 42 R HN 0.831 nan 8.270 nan 0.000 0.450 43 L N 4.788 126.062 121.223 0.085 0.000 2.381 43 L HA 0.445 4.777 4.340 -0.012 0.000 0.274 43 L C 0.154 177.064 176.870 0.066 0.000 0.988 43 L CA -0.778 54.092 54.840 0.050 0.000 0.824 43 L CB 2.182 44.255 42.059 0.023 0.000 1.263 43 L HN 0.548 nan 8.230 nan 0.000 0.410 44 M N 4.340 123.970 119.600 0.049 0.000 3.654 44 M HA 0.160 4.633 4.480 -0.012 0.000 0.212 44 M C -0.450 175.866 176.300 0.027 0.000 1.354 44 M CA -0.435 54.908 55.300 0.071 0.000 1.564 44 M CB 0.184 32.859 32.600 0.125 0.000 1.056 44 M HN 0.216 nan 8.290 nan 0.000 0.608 45 V N 1.731 121.658 119.914 0.022 0.000 2.409 45 V HA 0.020 4.132 4.120 -0.012 0.000 0.270 45 V C 0.946 177.048 176.094 0.013 0.000 1.019 45 V CA 0.113 62.420 62.300 0.011 0.000 1.066 45 V CB -0.643 31.186 31.823 0.011 0.000 1.021 45 V HN 0.519 nan 8.190 nan 0.000 0.476 46 T N 7.233 121.792 114.554 0.009 0.000 2.794 46 T HA 0.544 4.887 4.350 -0.012 0.000 0.296 46 T C -0.358 174.344 174.700 0.003 0.000 0.949 46 T CA 0.020 62.126 62.100 0.009 0.000 1.101 46 T CB 0.651 69.523 68.868 0.008 0.000 0.905 46 T HN 0.495 nan 8.240 nan 0.000 0.516 47 L N 3.570 124.795 121.223 0.004 0.000 2.753 47 L HA 0.402 4.735 4.340 -0.012 0.000 0.259 47 L C -0.922 175.949 176.870 0.002 0.000 0.958 47 L CA -0.153 54.688 54.840 0.001 0.000 0.955 47 L CB 1.645 43.705 42.059 0.002 0.000 1.317 47 L HN 0.511 nan 8.230 nan 0.000 0.436 48 S N 3.187 118.887 115.700 -0.000 0.000 2.422 48 S HA 0.905 5.367 4.470 -0.012 0.000 0.308 48 S C 0.469 175.067 174.600 -0.002 0.000 1.097 48 S CA 0.418 58.618 58.200 -0.000 0.000 1.099 48 S CB 1.112 64.312 63.200 0.000 0.000 0.976 48 S HN 1.386 nan 8.310 nan 0.000 0.471 49 G N 3.507 112.307 108.800 -0.001 0.000 2.659 49 G HA2 -0.130 3.823 3.960 -0.012 0.000 0.214 49 G HA3 -0.130 3.823 3.960 -0.012 0.000 0.214 49 G C -0.112 174.787 174.900 -0.001 0.000 1.191 49 G CA 0.106 45.205 45.100 -0.002 0.000 1.141 49 G HN 0.525 nan 8.290 nan 0.000 0.581 50 E N 0.371 120.570 120.200 -0.002 0.000 2.702 50 E HA 0.289 4.632 4.350 -0.012 0.000 0.225 50 E C 1.243 177.842 176.600 -0.003 0.000 0.942 50 E CA 0.743 57.142 56.400 -0.001 0.000 1.210 50 E CB 0.472 30.171 29.700 -0.000 0.000 1.143 50 E HN 0.585 nan 8.360 nan 0.000 0.544 51 E N -0.537 119.659 120.200 -0.006 0.000 4.347 51 E HA 0.266 4.609 4.350 -0.012 0.000 0.570 51 E C -0.440 176.153 176.600 -0.010 0.000 0.612 51 E CA 0.036 56.430 56.400 -0.011 0.000 3.726 51 E CB 0.567 30.258 29.700 -0.016 0.000 2.281 51 E HN -0.222 nan 8.360 nan 0.000 0.382 52 V N 1.359 121.263 119.914 -0.017 0.000 2.671 52 V HA -0.009 4.104 4.120 -0.012 0.000 0.292 52 V C 0.406 176.486 176.094 -0.023 0.000 1.115 52 V CA -0.318 61.973 62.300 -0.016 0.000 0.918 52 V CB 1.656 33.470 31.823 -0.015 0.000 1.036 52 V HN 0.457 nan 8.190 nan 0.000 0.445 53 L N 2.731 123.944 121.223 -0.017 0.000 2.013 53 L HA 0.250 4.583 4.340 -0.012 0.000 0.204 53 L C 0.999 177.855 176.870 -0.023 0.000 1.081 53 L CA 1.684 56.513 54.840 -0.020 0.000 0.751 53 L CB -0.258 41.794 42.059 -0.012 0.000 0.901 53 L HN 0.979 nan 8.230 nan 0.000 0.440 54 E N -0.959 119.231 120.200 -0.016 0.000 2.291 54 E HA 0.404 4.747 4.350 -0.012 0.000 0.276 54 E C -1.404 175.186 176.600 -0.016 0.000 0.896 54 E CA -0.540 55.849 56.400 -0.018 0.000 0.774 54 E CB 1.885 31.576 29.700 -0.015 0.000 1.227 54 E HN -0.148 nan 8.360 nan 0.000 0.413 55 V N 3.136 123.038 119.914 -0.020 0.000 2.406 55 V HA 0.251 4.363 4.120 -0.012 0.000 0.272 55 V C -0.256 175.808 176.094 -0.050 0.000 1.043 55 V CA -0.685 61.600 62.300 -0.025 0.000 0.915 55 V CB 1.173 32.986 31.823 -0.016 0.000 0.988 55 V HN 0.613 nan 8.190 nan 0.000 0.466 56 V N 8.483 128.350 119.914 -0.079 0.000 2.293 56 V HA 0.339 4.452 4.120 -0.012 0.000 0.275 56 V C -1.933 173.971 176.094 -0.316 0.000 1.021 56 V CA -1.561 60.641 62.300 -0.163 0.000 0.815 56 V CB 1.660 33.399 31.823 -0.141 0.000 1.025 56 V HN 0.743 nan 8.190 nan 0.000 0.448 57 P HA 0.290 nan 4.420 nan 0.000 0.274 57 P C -1.004 176.083 177.300 -0.356 0.000 1.231 57 P CA -0.152 62.821 63.100 -0.212 0.000 0.790 57 P CB 0.973 32.618 31.700 -0.092 0.000 0.951 58 H N 2.929 122.065 119.070 0.110 0.000 2.823 58 H HA 0.332 4.881 4.556 -0.012 0.000 0.332 58 H C 0.032 175.502 175.328 0.236 0.000 0.980 58 H CA -0.446 55.690 56.048 0.146 0.000 1.286 58 H CB 1.578 31.450 29.762 0.183 0.000 1.541 58 H HN 0.383 nan 8.280 nan 0.000 0.521 59 I N -1.572 119.153 120.570 0.259 0.000 3.067 59 I HA 0.787 4.949 4.170 -0.012 0.000 0.312 59 I C 0.719 176.863 176.117 0.045 0.000 1.073 59 I CA -0.845 60.602 61.300 0.244 0.000 1.016 59 I CB 1.651 39.782 38.000 0.218 0.000 1.227 59 I HN 0.713 nan 8.210 nan 0.000 0.456 60 G N 2.310 111.125 108.800 0.025 0.000 2.456 60 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.208 60 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.208 60 G C -0.109 174.717 174.900 -0.124 0.000 1.004 60 G CA -0.069 44.973 45.100 -0.096 0.000 0.791 60 G HN 0.667 nan 8.290 nan 0.000 0.537 61 Y N 0.077 120.455 120.300 0.131 0.000 2.510 61 Y HA 0.482 5.024 4.550 -0.012 0.000 0.273 61 Y C 2.143 178.111 175.900 0.113 0.000 1.119 61 Y CA 0.491 58.656 58.100 0.108 0.000 1.286 61 Y CB 0.477 38.991 38.460 0.090 0.000 1.061 61 Y HN 0.249 nan 8.280 nan 0.000 0.542 62 L N 0.142 121.524 121.223 0.264 0.000 3.110 62 L HA 0.140 4.472 4.340 -0.012 0.000 0.266 62 L C -0.299 176.696 176.870 0.209 0.000 1.257 62 L CA -0.180 54.784 54.840 0.206 0.000 1.038 62 L CB -0.244 41.941 42.059 0.210 0.000 1.395 62 L HN 0.165 nan 8.230 nan 0.000 0.566 63 H N -0.029 119.102 119.070 0.101 0.000 3.291 63 H HA 0.039 4.587 4.556 -0.012 0.000 0.256 63 H C 1.050 176.418 175.328 0.066 0.000 1.315 63 H CA 0.399 56.498 56.048 0.086 0.000 1.521 63 H CB 0.500 30.282 29.762 0.033 0.000 1.621 63 H HN 0.025 nan 8.280 nan 0.000 0.498 64 T N 3.192 117.632 114.554 -0.190 0.000 3.014 64 T HA 0.078 4.421 4.350 -0.012 0.000 0.263 64 T C 1.376 175.755 174.700 -0.535 0.000 1.078 64 T CA 0.849 62.752 62.100 -0.327 0.000 1.135 64 T CB -0.192 68.471 68.868 -0.341 0.000 0.895 64 T HN 0.901 nan 8.240 nan 0.000 0.480 65 G N 1.060 109.492 108.800 -0.613 0.000 2.248 65 G HA2 -0.212 3.741 3.960 -0.012 0.000 0.252 65 G HA3 -0.212 3.741 3.960 -0.012 0.000 0.252 65 G C 0.503 175.340 174.900 -0.105 0.000 1.085 65 G CA -0.112 44.747 45.100 -0.402 0.000 0.845 65 G HN 0.412 nan 8.290 nan 0.000 0.494 66 F N 0.389 120.292 119.950 -0.078 0.000 2.126 66 F HA -0.026 4.493 4.527 -0.013 0.000 0.299 66 F C 2.489 178.294 175.800 0.008 0.000 1.096 66 F CA 2.001 60.012 58.000 0.019 0.000 1.255 66 F CB -0.219 38.802 39.000 0.035 0.000 0.997 66 F HN 0.430 nan 8.300 nan 0.000 0.479 67 E N -0.241 120.081 120.200 0.204 0.000 2.265 67 E HA -0.227 4.116 4.350 -0.012 0.000 0.196 67 E C 1.911 178.547 176.600 0.060 0.000 0.996 67 E CA 1.025 57.498 56.400 0.122 0.000 0.832 67 E CB -0.058 29.701 29.700 0.099 0.000 0.756 67 E HN 0.251 nan 8.360 nan 0.000 0.491 68 K N 0.153 120.583 120.400 0.051 0.000 2.172 68 K HA -0.040 4.273 4.320 -0.012 0.000 0.203 68 K C 2.140 178.784 176.600 0.074 0.000 1.040 68 K CA 1.371 57.684 56.287 0.043 0.000 0.974 68 K CB -0.409 32.114 32.500 0.039 0.000 0.857 68 K HN -0.022 nan 8.250 nan 0.000 0.464 69 T N -0.342 114.224 114.554 0.020 0.000 2.977 69 T HA -0.092 4.251 4.350 -0.012 0.000 0.271 69 T C 1.637 176.260 174.700 -0.129 0.000 1.105 69 T CA 1.268 63.360 62.100 -0.013 0.000 1.116 69 T CB -0.201 68.645 68.868 -0.037 0.000 0.878 69 T HN 0.240 nan 8.240 nan 0.000 0.509 70 M N 0.107 119.619 119.600 -0.147 0.000 2.447 70 M HA 0.163 4.636 4.480 -0.012 0.000 0.264 70 M C 1.758 177.906 176.300 -0.254 0.000 1.095 70 M CA 0.836 55.969 55.300 -0.277 0.000 1.125 70 M CB 0.108 32.598 32.600 -0.184 0.000 1.389 70 M HN 0.321 nan 8.290 nan 0.000 0.459 71 E N -0.543 119.525 120.200 -0.220 0.000 2.533 71 E HA -0.136 4.207 4.350 -0.012 0.000 0.201 71 E C -0.096 176.118 176.600 -0.642 0.000 1.097 71 E CA 0.612 56.772 56.400 -0.401 0.000 0.887 71 E CB -0.128 29.296 29.700 -0.461 0.000 0.855 71 E HN 0.612 nan 8.360 nan 0.000 0.540 72 H N -0.823 118.104 119.070 -0.238 0.000 2.637 72 H HA 0.360 4.909 4.556 -0.012 0.000 0.245 72 H C -0.522 174.655 175.328 -0.253 0.000 1.190 72 H CA -0.315 55.604 56.048 -0.214 0.000 0.934 72 H CB 0.495 30.155 29.762 -0.170 0.000 1.950 72 H HN -0.174 nan 8.280 nan 0.000 0.614 73 R N -0.528 119.813 120.500 -0.265 0.000 2.764 73 R HA 0.430 4.763 4.340 -0.012 0.000 0.270 73 R C -0.561 175.529 176.300 -0.350 0.000 1.014 73 R CA -0.652 55.271 56.100 -0.295 0.000 0.904 73 R CB 1.002 31.059 30.300 -0.406 0.000 1.236 73 R HN 0.077 nan 8.270 nan 0.000 0.466 74 T N 0.758 115.134 114.554 -0.295 0.000 2.748 74 T HA 0.054 4.397 4.350 -0.012 0.000 0.304 74 T C 0.871 175.369 174.700 -0.337 0.000 1.041 74 T CA 0.129 62.031 62.100 -0.331 0.000 1.033 74 T CB 0.173 68.884 68.868 -0.261 0.000 0.995 74 T HN 0.428 nan 8.240 nan 0.000 0.536 75 Y N -0.202 119.974 120.300 -0.206 0.000 2.293 75 Y HA -0.015 4.528 4.550 -0.011 0.000 0.291 75 Y C 2.194 178.092 175.900 -0.003 0.000 1.137 75 Y CA 0.467 58.545 58.100 -0.036 0.000 1.202 75 Y CB -0.196 38.267 38.460 0.006 0.000 0.990 75 Y HN 0.377 nan 8.280 nan 0.000 0.537 76 L N 0.268 121.470 121.223 -0.034 0.000 2.109 76 L HA -0.178 4.155 4.340 -0.012 0.000 0.207 76 L C 1.970 178.853 176.870 0.020 0.000 1.086 76 L CA 1.754 56.598 54.840 0.008 0.000 0.760 76 L CB -0.738 41.276 42.059 -0.075 0.000 0.910 76 L HN 0.192 nan 8.230 nan 0.000 0.437 77 Q N -0.681 119.090 119.800 -0.048 0.000 2.224 77 Q HA -0.125 4.208 4.340 -0.012 0.000 0.203 77 Q C 1.524 177.503 176.000 -0.035 0.000 0.970 77 Q CA 1.069 56.850 55.803 -0.036 0.000 0.865 77 Q CB -0.085 28.599 28.738 -0.090 0.000 0.922 77 Q HN 0.574 nan 8.270 nan 0.000 0.445 78 N N 0.577 119.202 118.700 -0.125 0.000 2.550 78 N HA -0.044 4.689 4.740 -0.012 0.000 0.186 78 N C 1.289 176.671 175.510 -0.215 0.000 1.110 78 N CA 0.698 53.596 53.050 -0.254 0.000 0.912 78 N CB 0.107 38.329 38.487 -0.442 0.000 0.968 78 N HN 0.337 nan 8.380 nan 0.000 0.448 79 I N 0.477 121.016 120.570 -0.052 0.000 3.111 79 I HA -0.128 4.035 4.170 -0.012 0.000 0.272 79 I C 1.932 178.060 176.117 0.019 0.000 1.268 79 I CA 0.854 62.144 61.300 -0.016 0.000 1.467 79 I CB -0.233 37.816 38.000 0.081 0.000 1.087 79 I HN 0.138 nan 8.210 nan 0.000 0.467 80 T N -3.334 111.263 114.554 0.071 0.000 3.057 80 T HA -0.022 4.320 4.350 -0.012 0.000 0.254 80 T C 1.452 176.163 174.700 0.019 0.000 1.094 80 T CA 0.507 62.641 62.100 0.058 0.000 1.088 80 T CB -0.211 68.689 68.868 0.053 0.000 0.934 80 T HN 0.232 nan 8.240 nan 0.000 0.497 81 Y N 2.297 122.539 120.300 -0.097 0.000 2.497 81 Y HA 0.155 4.698 4.550 -0.012 0.000 0.265 81 Y C 2.915 178.800 175.900 -0.025 0.000 1.111 81 Y CA 0.704 58.795 58.100 -0.014 0.000 1.288 81 Y CB -0.100 38.348 38.460 -0.021 0.000 1.082 81 Y HN 0.438 nan 8.280 nan 0.000 0.536 82 T N -2.039 112.503 114.554 -0.021 0.000 2.732 82 T HA -0.061 4.282 4.350 -0.012 0.000 0.261 82 T C -0.407 174.238 174.700 -0.092 0.000 1.040 82 T CA 0.685 62.721 62.100 -0.106 0.000 1.145 82 T CB -1.645 67.115 68.868 -0.180 0.000 0.866 82 T HN 0.072 nan 8.240 nan 0.000 0.427 83 P HA -0.049 nan 4.420 nan 0.000 0.221 83 P C 1.120 178.512 177.300 0.153 0.000 1.145 83 P CA 1.046 64.222 63.100 0.127 0.000 0.795 83 P CB -0.211 31.634 31.700 0.241 0.000 0.775 84 R N -1.768 118.728 120.500 -0.007 0.000 2.319 84 R HA 0.222 4.555 4.340 -0.012 0.000 0.204 84 R C 2.100 178.400 176.300 -0.000 0.000 0.954 84 R CA 0.510 56.621 56.100 0.019 0.000 1.066 84 R CB -0.542 29.750 30.300 -0.013 0.000 0.991 84 R HN 0.245 nan 8.270 nan 0.000 0.486 85 M N -1.386 118.035 119.600 -0.300 0.000 2.749 85 M HA 0.069 4.542 4.480 -0.012 0.000 0.240 85 M C 0.287 176.477 176.300 -0.184 0.000 1.285 85 M CA 0.472 55.517 55.300 -0.425 0.000 1.267 85 M CB 0.273 32.332 32.600 -0.901 0.000 1.184 85 M HN -0.152 nan 8.290 nan 0.000 0.526 86 D N 0.883 121.183 120.400 -0.167 0.000 2.453 86 D HA 0.046 4.679 4.640 -0.012 0.000 0.223 86 D C -0.216 176.025 176.300 -0.099 0.000 1.183 86 D CA -0.104 53.822 54.000 -0.123 0.000 0.933 86 D CB 0.428 41.325 40.800 0.163 0.000 1.038 86 D HN 0.338 nan 8.370 nan 0.000 0.513 87 Y N 1.852 122.159 120.300 0.012 0.000 2.529 87 Y HA 0.183 4.725 4.550 -0.012 0.000 0.290 87 Y C 1.471 177.293 175.900 -0.129 0.000 1.177 87 Y CA -0.291 57.771 58.100 -0.064 0.000 1.305 87 Y CB -0.197 38.197 38.460 -0.110 0.000 1.047 87 Y HN 0.215 nan 8.280 nan 0.000 0.522 88 L N -0.539 120.602 121.223 -0.136 0.000 2.194 88 L HA 0.046 4.379 4.340 -0.012 0.000 0.197 88 L C 1.245 178.202 176.870 0.144 0.000 1.106 88 L CA 0.428 55.271 54.840 0.005 0.000 0.785 88 L CB -0.238 41.806 42.059 -0.025 0.000 0.960 88 L HN 0.271 nan 8.230 nan 0.000 0.465 89 H N 0.626 119.712 119.070 0.027 0.000 2.820 89 H HA 0.076 4.625 4.556 -0.012 0.000 0.248 89 H C 0.916 176.324 175.328 0.133 0.000 1.714 89 H CA -0.043 56.054 56.048 0.082 0.000 1.334 89 H CB 0.761 30.545 29.762 0.037 0.000 1.693 89 H HN 0.257 nan 8.280 nan 0.000 0.548 90 S N 3.094 118.860 115.700 0.110 0.000 2.425 90 S HA -0.144 4.319 4.470 -0.012 0.000 0.225 90 S C 1.766 176.430 174.600 0.106 0.000 1.024 90 S CA -0.115 58.163 58.200 0.130 0.000 0.951 90 S CB -0.409 62.881 63.200 0.150 0.000 0.796 90 S HN 0.548 nan 8.310 nan 0.000 0.498 91 F N 2.721 122.649 119.950 -0.036 0.000 2.408 91 F HA 0.128 4.647 4.527 -0.014 0.000 0.300 91 F C 2.356 178.077 175.800 -0.131 0.000 1.090 91 F CA 0.607 58.597 58.000 -0.016 0.000 1.427 91 F CB -0.364 38.660 39.000 0.040 0.000 1.070 91 F HN 0.350 nan 8.300 nan 0.000 0.549 92 A N -1.098 121.569 122.820 -0.254 0.000 1.970 92 A HA -0.134 4.179 4.320 -0.012 0.000 0.216 92 A C 2.063 179.544 177.584 -0.171 0.000 1.170 92 A CA 1.230 53.108 52.037 -0.265 0.000 0.645 92 A CB -0.878 17.848 19.000 -0.457 0.000 0.816 92 A HN 0.458 nan 8.150 nan 0.000 0.447 93 H N 0.200 119.226 119.070 -0.074 0.000 2.357 93 H HA -0.102 4.447 4.556 -0.012 0.000 0.301 93 H C 1.583 176.900 175.328 -0.018 0.000 1.082 93 H CA 1.763 57.854 56.048 0.073 0.000 1.342 93 H CB -0.169 29.635 29.762 0.071 0.000 1.389 93 H HN 0.435 nan 8.280 nan 0.000 0.511 94 D N 0.655 121.032 120.400 -0.038 0.000 2.106 94 D HA -0.149 4.484 4.640 -0.012 0.000 0.191 94 D C 2.316 178.492 176.300 -0.205 0.000 0.997 94 D CA 0.647 54.527 54.000 -0.200 0.000 0.834 94 D CB -0.459 40.028 40.800 -0.522 0.000 0.956 94 D HN 0.132 nan 8.370 nan 0.000 0.448 95 L N 0.608 121.661 121.223 -0.285 0.000 2.056 95 L HA 0.025 4.358 4.340 -0.012 0.000 0.207 95 L C 2.098 178.867 176.870 -0.168 0.000 1.078 95 L CA 1.576 56.292 54.840 -0.206 0.000 0.749 95 L CB -1.051 40.935 42.059 -0.120 0.000 0.901 95 L HN 0.008 nan 8.230 nan 0.000 0.433 96 A N -1.577 121.177 122.820 -0.110 0.000 1.940 96 A HA -0.299 4.014 4.320 -0.012 0.000 0.219 96 A C 2.268 179.861 177.584 0.016 0.000 1.176 96 A CA 2.038 54.045 52.037 -0.050 0.000 0.631 96 A CB -0.985 18.077 19.000 0.103 0.000 0.814 96 A HN 0.624 nan 8.150 nan 0.000 0.446 97 Y N 0.008 120.181 120.300 -0.213 0.000 2.177 97 Y HA 0.185 4.728 4.550 -0.012 0.000 0.291 97 Y C 2.633 178.388 175.900 -0.240 0.000 1.117 97 Y CA 0.938 58.781 58.100 -0.428 0.000 1.114 97 Y CB -0.744 37.247 38.460 -0.780 0.000 1.017 97 Y HN 0.261 nan 8.280 nan 0.000 0.505 98 A N 0.943 123.616 122.820 -0.245 0.000 1.958 98 A HA -0.207 4.105 4.320 -0.012 0.000 0.221 98 A C 2.186 179.603 177.584 -0.279 0.000 1.178 98 A CA 1.905 53.777 52.037 -0.275 0.000 0.642 98 A CB -1.156 17.767 19.000 -0.128 0.000 0.816 98 A HN 0.523 nan 8.150 nan 0.000 0.453 99 L N -0.777 120.307 121.223 -0.232 0.000 2.017 99 L HA -0.152 4.181 4.340 -0.012 0.000 0.208 99 L C 2.942 179.682 176.870 -0.216 0.000 1.073 99 L CA 2.248 56.965 54.840 -0.205 0.000 0.745 99 L CB -1.562 40.371 42.059 -0.211 0.000 0.894 99 L HN 0.454 nan 8.230 nan 0.000 0.432 100 A N -1.482 121.191 122.820 -0.245 0.000 2.014 100 A HA -0.070 4.243 4.320 -0.012 0.000 0.218 100 A C 2.309 179.735 177.584 -0.264 0.000 1.163 100 A CA 1.390 53.297 52.037 -0.217 0.000 0.652 100 A CB -0.385 18.517 19.000 -0.163 0.000 0.808 100 A HN 0.260 nan 8.150 nan 0.000 0.449 101 V N -0.089 119.598 119.914 -0.379 0.000 2.273 101 V HA -0.206 3.907 4.120 -0.012 0.000 0.242 101 V C 2.245 178.151 176.094 -0.314 0.000 1.035 101 V CA 1.863 63.921 62.300 -0.403 0.000 1.013 101 V CB -1.096 30.408 31.823 -0.532 0.000 0.652 101 V HN 0.611 nan 8.190 nan 0.000 0.452 102 E N 0.473 120.509 120.200 -0.273 0.000 2.136 102 E HA -0.297 4.046 4.350 -0.012 0.000 0.202 102 E C 2.247 178.737 176.600 -0.183 0.000 1.019 102 E CA 1.572 57.844 56.400 -0.213 0.000 0.819 102 E CB -0.248 29.354 29.700 -0.165 0.000 0.739 102 E HN 0.474 nan 8.360 nan 0.000 0.458 103 K N 0.709 121.009 120.400 -0.166 0.000 2.032 103 K HA -0.143 4.170 4.320 -0.012 0.000 0.209 103 K C 2.305 178.818 176.600 -0.144 0.000 1.048 103 K CA 0.822 57.030 56.287 -0.132 0.000 0.927 103 K CB -0.612 31.819 32.500 -0.115 0.000 0.712 103 K HN 0.237 nan 8.250 nan 0.000 0.441 104 L N 1.116 122.232 121.223 -0.179 0.000 2.042 104 L HA -0.186 4.147 4.340 -0.012 0.000 0.210 104 L C 1.904 178.665 176.870 -0.182 0.000 1.076 104 L CA 1.234 55.967 54.840 -0.179 0.000 0.749 104 L CB -0.173 41.755 42.059 -0.217 0.000 0.893 104 L HN 0.154 nan 8.230 nan 0.000 0.432 105 L N -2.693 118.393 121.223 -0.229 0.000 2.640 105 L HA 0.464 4.797 4.340 -0.012 0.000 0.230 105 L C 0.826 177.583 176.870 -0.188 0.000 1.123 105 L CA 0.362 55.067 54.840 -0.226 0.000 0.900 105 L CB -0.923 40.940 42.059 -0.327 0.000 1.146 105 L HN 0.097 nan 8.230 nan 0.000 0.484 106 G N 0.310 109.010 108.800 -0.167 0.000 2.636 106 G HA2 0.195 4.148 3.960 -0.012 0.000 0.261 106 G HA3 0.195 4.148 3.960 -0.012 0.000 0.261 106 G C -0.039 174.781 174.900 -0.134 0.000 1.018 106 G CA 0.041 45.064 45.100 -0.129 0.000 1.308 106 G HN 0.947 nan 8.290 nan 0.000 0.514 107 A N 1.028 123.765 122.820 -0.137 0.000 2.355 107 A HA 0.985 5.298 4.320 -0.012 0.000 0.324 107 A C 0.437 177.969 177.584 -0.087 0.000 1.117 107 A CA -0.107 51.855 52.037 -0.124 0.000 0.785 107 A CB 1.991 20.900 19.000 -0.152 0.000 1.254 107 A HN 2.172 nan 8.150 nan 0.000 0.453 108 V N 1.302 121.175 119.914 -0.068 0.000 2.333 108 V HA 0.568 4.681 4.120 -0.012 0.000 0.274 108 V C -0.229 175.843 176.094 -0.036 0.000 1.028 108 V CA -0.627 61.646 62.300 -0.046 0.000 0.851 108 V CB 0.517 32.318 31.823 -0.036 0.000 1.000 108 V HN 0.576 nan 8.190 nan 0.000 0.456 109 V N 7.595 127.492 119.914 -0.028 0.000 2.421 109 V HA 0.220 4.333 4.120 -0.012 0.000 0.271 109 V C -1.642 174.453 176.094 0.001 0.000 1.031 109 V CA -0.999 61.293 62.300 -0.013 0.000 1.032 109 V CB -0.005 31.816 31.823 -0.004 0.000 1.009 109 V HN 0.822 nan 8.190 nan 0.000 0.477 110 P HA 0.025 nan 4.420 nan 0.000 0.266 110 P C -1.576 175.738 177.300 0.023 0.000 1.186 110 P CA -0.913 62.192 63.100 0.009 0.000 0.767 110 P CB 0.043 31.748 31.700 0.007 0.000 0.820 111 P HA -0.218 nan 4.420 nan 0.000 0.214 111 P C 1.465 178.794 177.300 0.048 0.000 1.163 111 P CA 1.748 64.869 63.100 0.035 0.000 0.889 111 P CB 0.071 31.785 31.700 0.024 0.000 0.790 112 R N 0.072 120.597 120.500 0.042 0.000 2.127 112 R HA -0.090 4.243 4.340 -0.012 0.000 0.238 112 R C 2.291 178.630 176.300 0.065 0.000 1.134 112 R CA 1.618 57.749 56.100 0.052 0.000 0.975 112 R CB -0.748 29.578 30.300 0.043 0.000 0.865 112 R HN 0.115 nan 8.270 nan 0.000 0.447 113 A N 0.565 123.418 122.820 0.056 0.000 1.872 113 A HA -0.150 4.163 4.320 -0.012 0.000 0.214 113 A C 2.024 179.661 177.584 0.088 0.000 1.187 113 A CA 1.304 53.379 52.037 0.064 0.000 0.614 113 A CB -0.600 18.421 19.000 0.035 0.000 0.826 113 A HN 0.534 nan 8.150 nan 0.000 0.442 114 E N -0.548 119.700 120.200 0.080 0.000 2.070 114 E HA -0.215 4.128 4.350 -0.012 0.000 0.197 114 E C 2.001 178.683 176.600 0.137 0.000 1.004 114 E CA 1.941 58.403 56.400 0.102 0.000 0.805 114 E CB -0.175 29.580 29.700 0.093 0.000 0.744 114 E HN 0.563 nan 8.360 nan 0.000 0.451 115 T N 1.253 115.887 114.554 0.133 0.000 2.674 115 T HA -0.128 4.215 4.350 -0.012 0.000 0.265 115 T C 1.928 176.705 174.700 0.128 0.000 1.039 115 T CA 1.360 63.552 62.100 0.154 0.000 1.150 115 T CB -0.216 68.730 68.868 0.129 0.000 0.864 115 T HN 0.202 nan 8.240 nan 0.000 0.427 116 I N 0.507 121.143 120.570 0.111 0.000 2.567 116 I HA -0.149 4.014 4.170 -0.012 0.000 0.257 116 I C 2.626 178.794 176.117 0.086 0.000 1.184 116 I CA 1.164 62.520 61.300 0.093 0.000 1.451 116 I CB -0.252 37.818 38.000 0.116 0.000 1.089 116 I HN 0.136 nan 8.210 nan 0.000 0.441 117 R N -0.074 120.508 120.500 0.137 0.000 2.193 117 R HA -0.071 4.262 4.340 -0.012 0.000 0.213 117 R C 2.201 178.574 176.300 0.121 0.000 1.055 117 R CA 1.092 57.309 56.100 0.196 0.000 0.995 117 R CB 0.066 30.516 30.300 0.249 0.000 0.893 117 R HN 0.396 nan 8.270 nan 0.000 0.459 118 V N -2.434 117.547 119.914 0.110 0.000 2.685 118 V HA 0.022 4.135 4.120 -0.012 0.000 0.244 118 V C 1.889 177.999 176.094 0.027 0.000 1.054 118 V CA 0.861 63.242 62.300 0.136 0.000 1.076 118 V CB -0.387 31.530 31.823 0.157 0.000 0.725 118 V HN 0.092 nan 8.190 nan 0.000 0.467 119 I N 0.089 120.660 120.570 0.001 0.000 2.163 119 I HA -0.181 3.982 4.170 -0.012 0.000 0.243 119 I C 2.713 178.775 176.117 -0.091 0.000 1.085 119 I CA 1.646 62.935 61.300 -0.019 0.000 1.347 119 I CB -0.407 37.616 38.000 0.038 0.000 1.044 119 I HN 0.282 nan 8.210 nan 0.000 0.408 120 L N 0.755 121.855 121.223 -0.206 0.000 2.056 120 L HA -0.202 4.130 4.340 -0.012 0.000 0.207 120 L C 2.347 178.871 176.870 -0.575 0.000 1.078 120 L CA 1.847 56.411 54.840 -0.460 0.000 0.749 120 L CB -1.392 40.231 42.059 -0.728 0.000 0.901 120 L HN 0.349 nan 8.230 nan 0.000 0.433 121 N N 0.295 118.703 118.700 -0.487 0.000 2.043 121 N HA -0.220 4.513 4.740 -0.012 0.000 0.193 121 N C 1.637 177.259 175.510 0.187 0.000 1.037 121 N CA 1.610 54.637 53.050 -0.038 0.000 0.851 121 N CB 0.062 38.712 38.487 0.271 0.000 1.027 121 N HN 0.257 nan 8.380 nan 0.000 0.422 122 E N -0.141 120.118 120.200 0.099 0.000 2.208 122 E HA -0.087 4.256 4.350 -0.012 0.000 0.193 122 E C 1.794 178.401 176.600 0.012 0.000 0.988 122 E CA 0.180 56.612 56.400 0.054 0.000 0.828 122 E CB -0.326 29.372 29.700 -0.004 0.000 0.763 122 E HN 0.293 nan 8.360 nan 0.000 0.478 123 L N 0.860 122.084 121.223 0.002 0.000 2.265 123 L HA -0.048 4.285 4.340 -0.012 0.000 0.215 123 L C 2.205 179.166 176.870 0.151 0.000 1.117 123 L CA 1.309 56.140 54.840 -0.015 0.000 0.782 123 L CB -0.478 41.496 42.059 -0.141 0.000 0.914 123 L HN -0.049 nan 8.230 nan 0.000 0.441 124 S N -1.439 114.436 115.700 0.292 0.000 2.458 124 S HA -0.056 4.407 4.470 -0.012 0.000 0.223 124 S C 2.171 176.956 174.600 0.308 0.000 1.019 124 S CA 0.311 58.800 58.200 0.481 0.000 0.937 124 S CB -0.083 63.454 63.200 0.560 0.000 0.788 124 S HN 0.450 nan 8.310 nan 0.000 0.511 125 R N 0.687 121.179 120.500 -0.014 0.000 2.081 125 R HA 0.022 4.355 4.340 -0.012 0.000 0.235 125 R C 2.037 178.130 176.300 -0.344 0.000 1.131 125 R CA 1.491 57.256 56.100 -0.558 0.000 0.960 125 R CB -0.363 29.604 30.300 -0.555 0.000 0.856 125 R HN 0.409 nan 8.270 nan 0.000 0.436 126 L N 0.100 121.239 121.223 -0.139 0.000 2.131 126 L HA -0.105 4.227 4.340 -0.012 0.000 0.210 126 L C 2.686 179.576 176.870 0.033 0.000 1.092 126 L CA 1.075 55.882 54.840 -0.054 0.000 0.759 126 L CB -0.606 41.432 42.059 -0.034 0.000 0.903 126 L HN 0.309 nan 8.230 nan 0.000 0.435 127 A N -0.089 122.789 122.820 0.096 0.000 1.858 127 A HA -0.263 4.050 4.320 -0.012 0.000 0.216 127 A C 2.588 180.266 177.584 0.156 0.000 1.190 127 A CA 2.182 54.317 52.037 0.164 0.000 0.617 127 A CB -0.848 18.324 19.000 0.287 0.000 0.827 127 A HN 0.406 nan 8.150 nan 0.000 0.443 128 S N -1.118 114.665 115.700 0.137 0.000 2.353 128 S HA -0.275 4.187 4.470 -0.012 0.000 0.222 128 S C 2.089 176.829 174.600 0.234 0.000 1.035 128 S CA 1.967 60.258 58.200 0.153 0.000 1.025 128 S CB -0.632 62.633 63.200 0.108 0.000 0.902 128 S HN 0.660 nan 8.310 nan 0.000 0.440 129 H N 1.258 120.349 119.070 0.037 0.000 2.293 129 H HA 0.087 4.636 4.556 -0.011 0.000 0.300 129 H C 2.139 177.517 175.328 0.083 0.000 1.082 129 H CA 1.555 57.640 56.048 0.061 0.000 1.308 129 H CB -0.963 28.787 29.762 -0.019 0.000 1.375 129 H HN 0.319 nan 8.280 nan 0.000 0.495 130 L N -0.338 120.977 121.223 0.154 0.000 2.197 130 L HA -0.222 4.111 4.340 -0.012 0.000 0.215 130 L C 2.332 179.262 176.870 0.100 0.000 1.095 130 L CA 0.785 55.652 54.840 0.044 0.000 0.764 130 L CB -0.212 41.859 42.059 0.021 0.000 0.897 130 L HN 0.139 nan 8.230 nan 0.000 0.436 131 V N -1.017 118.999 119.914 0.171 0.000 2.302 131 V HA -0.278 3.835 4.120 -0.012 0.000 0.243 131 V C 2.055 178.266 176.094 0.194 0.000 1.036 131 V CA 1.659 64.081 62.300 0.203 0.000 1.020 131 V CB -0.369 31.583 31.823 0.214 0.000 0.657 131 V HN 0.434 nan 8.190 nan 0.000 0.453 132 F N 0.904 120.890 119.950 0.060 0.000 2.120 132 F HA -0.247 4.273 4.527 -0.012 0.000 0.300 132 F C 2.007 177.788 175.800 -0.032 0.000 1.095 132 F CA 2.251 60.254 58.000 0.005 0.000 1.249 132 F CB -0.423 38.547 39.000 -0.051 0.000 0.995 132 F HN 0.176 nan 8.300 nan 0.000 0.480 133 L N 0.815 121.916 121.223 -0.205 0.000 2.017 133 L HA 0.091 4.424 4.340 -0.012 0.000 0.208 133 L C 2.442 179.246 176.870 -0.109 0.000 1.073 133 L CA 2.291 56.938 54.840 -0.322 0.000 0.745 133 L CB -1.595 40.351 42.059 -0.188 0.000 0.894 133 L HN 0.186 nan 8.230 nan 0.000 0.432 134 G N -1.183 107.659 108.800 0.070 0.000 2.421 134 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.216 134 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.216 134 G C 1.469 176.498 174.900 0.214 0.000 1.171 134 G CA 1.371 46.655 45.100 0.308 0.000 0.775 134 G HN 0.538 nan 8.290 nan 0.000 0.543 135 T N -0.900 113.701 114.554 0.078 0.000 2.929 135 T HA 0.054 4.397 4.350 -0.012 0.000 0.271 135 T C 2.305 176.959 174.700 -0.076 0.000 1.085 135 T CA 1.497 63.593 62.100 -0.006 0.000 1.125 135 T CB -0.300 68.579 68.868 0.018 0.000 0.874 135 T HN 0.270 nan 8.240 nan 0.000 0.494 136 G N 1.464 110.178 108.800 -0.143 0.000 2.411 136 G HA2 0.105 4.057 3.960 -0.012 0.000 0.213 136 G HA3 0.105 4.057 3.960 -0.012 0.000 0.213 136 G C 1.380 176.322 174.900 0.070 0.000 1.166 136 G CA 0.028 45.054 45.100 -0.124 0.000 0.802 136 G HN 0.518 nan 8.290 nan 0.000 0.533 137 L N -0.173 121.147 121.223 0.162 0.000 2.549 137 L HA 0.023 4.356 4.340 -0.012 0.000 0.230 137 L C 2.308 179.187 176.870 0.016 0.000 1.162 137 L CA 0.133 55.069 54.840 0.160 0.000 0.834 137 L CB -0.129 42.109 42.059 0.299 0.000 0.947 137 L HN 0.166 nan 8.230 nan 0.000 0.452 138 L N -1.560 119.623 121.223 -0.066 0.000 2.362 138 L HA 0.013 4.346 4.340 -0.012 0.000 0.204 138 L C 1.954 178.782 176.870 -0.071 0.000 1.060 138 L CA 0.866 55.620 54.840 -0.143 0.000 0.827 138 L CB -0.342 41.547 42.059 -0.283 0.000 1.027 138 L HN -0.006 nan 8.230 nan 0.000 0.474 139 D N -0.097 120.284 120.400 -0.032 0.000 2.311 139 D HA -0.160 4.473 4.640 -0.012 0.000 0.212 139 D C 1.878 178.200 176.300 0.037 0.000 0.972 139 D CA 1.138 55.145 54.000 0.013 0.000 0.887 139 D CB 0.327 41.154 40.800 0.045 0.000 0.915 139 D HN 0.197 nan 8.370 nan 0.000 0.497 140 L N -1.654 119.579 121.223 0.017 0.000 2.766 140 L HA 0.248 4.581 4.340 -0.012 0.000 0.242 140 L C 1.411 178.264 176.870 -0.028 0.000 1.136 140 L CA 0.647 55.492 54.840 0.008 0.000 0.933 140 L CB 0.444 42.471 42.059 -0.053 0.000 1.241 140 L HN 0.123 nan 8.230 nan 0.000 0.522 141 G N 0.175 108.957 108.800 -0.031 0.000 2.257 141 G HA2 -0.377 3.576 3.960 -0.012 0.000 0.267 141 G HA3 -0.377 3.576 3.960 -0.012 0.000 0.267 141 G C 0.594 175.476 174.900 -0.031 0.000 0.984 141 G CA 0.221 45.302 45.100 -0.032 0.000 0.626 141 G HN 0.766 nan 8.290 nan 0.000 0.540 142 A N -0.105 122.688 122.820 -0.044 0.000 2.484 142 A HA 0.675 4.988 4.320 -0.012 0.000 0.268 142 A C 1.227 178.844 177.584 0.055 0.000 1.114 142 A CA 0.923 52.945 52.037 -0.024 0.000 0.780 142 A CB 0.396 19.342 19.000 -0.091 0.000 1.061 142 A HN 0.959 nan 8.150 nan 0.000 0.505 143 L N 2.130 123.399 121.223 0.076 0.000 2.445 143 L HA 0.038 4.371 4.340 -0.012 0.000 0.207 143 L C 2.367 179.374 176.870 0.229 0.000 1.053 143 L CA 0.880 55.804 54.840 0.140 0.000 0.841 143 L CB 0.121 42.217 42.059 0.062 0.000 1.074 143 L HN 0.754 nan 8.230 nan 0.000 0.479 144 T N 0.530 115.179 114.554 0.157 0.000 2.867 144 T HA -0.049 4.294 4.350 -0.012 0.000 0.268 144 T C -0.986 173.903 174.700 0.314 0.000 1.057 144 T CA 1.032 63.245 62.100 0.187 0.000 1.136 144 T CB -0.726 68.223 68.868 0.135 0.000 0.874 144 T HN 0.194 nan 8.240 nan 0.000 0.466 145 P HA -0.046 nan 4.420 nan 0.000 0.217 145 P C 1.185 178.719 177.300 0.390 0.000 1.150 145 P CA 0.699 63.951 63.100 0.254 0.000 0.832 145 P CB -0.094 31.651 31.700 0.075 0.000 0.787 146 F N -0.426 119.668 119.950 0.240 0.000 2.098 146 F HA -0.114 4.406 4.527 -0.012 0.000 0.294 146 F C 2.019 177.979 175.800 0.266 0.000 1.107 146 F CA 0.904 59.049 58.000 0.242 0.000 1.234 146 F CB -1.097 37.999 39.000 0.159 0.000 1.002 146 F HN -0.207 nan 8.300 nan 0.000 0.472 147 F N -0.248 119.662 119.950 -0.066 0.000 2.346 147 F HA -0.248 4.273 4.527 -0.011 0.000 0.301 147 F C 1.289 176.974 175.800 -0.192 0.000 1.070 147 F CA 1.391 59.261 58.000 -0.217 0.000 1.407 147 F CB -0.617 38.316 39.000 -0.112 0.000 1.072 147 F HN 0.100 nan 8.300 nan 0.000 0.543 148 Y N -0.467 119.784 120.300 -0.083 0.000 2.262 148 Y HA 0.200 4.742 4.550 -0.012 0.000 0.295 148 Y C 2.556 178.413 175.900 -0.071 0.000 1.121 148 Y CA 0.786 58.827 58.100 -0.099 0.000 1.144 148 Y CB -1.270 37.217 38.460 0.045 0.000 1.043 148 Y HN 0.037 nan 8.280 nan 0.000 0.528 149 A N -0.079 122.852 122.820 0.186 0.000 1.958 149 A HA -0.292 4.021 4.320 -0.012 0.000 0.221 149 A C 2.121 179.683 177.584 -0.036 0.000 1.178 149 A CA 2.028 54.114 52.037 0.083 0.000 0.642 149 A CB -1.366 17.701 19.000 0.113 0.000 0.816 149 A HN 0.492 nan 8.150 nan 0.000 0.453 150 F N 0.098 119.831 119.950 -0.361 0.000 2.146 150 F HA -0.069 4.452 4.527 -0.011 0.000 0.298 150 F C 2.339 178.003 175.800 -0.227 0.000 1.096 150 F CA 1.754 59.554 58.000 -0.332 0.000 1.275 150 F CB -0.271 38.422 39.000 -0.513 0.000 1.008 150 F HN 0.196 nan 8.300 nan 0.000 0.480 151 R N 0.005 120.334 120.500 -0.285 0.000 2.092 151 R HA -0.157 4.176 4.340 -0.012 0.000 0.231 151 R C 2.053 178.243 176.300 -0.183 0.000 1.119 151 R CA 1.631 57.558 56.100 -0.288 0.000 0.970 151 R CB -0.159 29.988 30.300 -0.255 0.000 0.864 151 R HN 0.197 nan 8.270 nan 0.000 0.440 152 E N 0.208 120.349 120.200 -0.099 0.000 2.023 152 E HA -0.201 4.142 4.350 -0.012 0.000 0.196 152 E C 1.926 178.471 176.600 -0.091 0.000 1.003 152 E CA 1.388 57.749 56.400 -0.065 0.000 0.809 152 E CB -0.216 29.465 29.700 -0.031 0.000 0.755 152 E HN 0.176 nan 8.360 nan 0.000 0.449 153 R N 0.682 121.119 120.500 -0.104 0.000 2.113 153 R HA -0.219 4.114 4.340 -0.012 0.000 0.244 153 R C 1.860 178.089 176.300 -0.118 0.000 1.142 153 R CA 1.705 57.759 56.100 -0.076 0.000 0.953 153 R CB -0.161 30.099 30.300 -0.067 0.000 0.860 153 R HN 0.179 nan 8.270 nan 0.000 0.438 154 E N -0.446 119.584 120.200 -0.283 0.000 2.209 154 E HA -0.129 4.214 4.350 -0.012 0.000 0.196 154 E C 1.788 178.316 176.600 -0.120 0.000 0.993 154 E CA 1.715 57.958 56.400 -0.261 0.000 0.819 154 E CB -0.108 29.349 29.700 -0.405 0.000 0.745 154 E HN 0.470 nan 8.360 nan 0.000 0.477 155 T N 0.923 115.417 114.554 -0.100 0.000 3.043 155 T HA 0.094 4.437 4.350 -0.012 0.000 0.263 155 T C 2.040 176.716 174.700 -0.041 0.000 1.094 155 T CA 0.214 62.282 62.100 -0.052 0.000 1.127 155 T CB 0.144 68.979 68.868 -0.056 0.000 0.905 155 T HN 0.099 nan 8.240 nan 0.000 0.490 156 I N 0.790 121.336 120.570 -0.039 0.000 2.333 156 I HA -0.030 4.133 4.170 -0.012 0.000 0.246 156 I C 2.155 178.275 176.117 0.005 0.000 1.106 156 I CA 1.053 62.319 61.300 -0.058 0.000 1.411 156 I CB -0.262 37.742 38.000 0.007 0.000 1.082 156 I HN 0.205 nan 8.210 nan 0.000 0.420 157 L N 0.332 121.647 121.223 0.153 0.000 2.083 157 L HA -0.224 4.109 4.340 -0.012 0.000 0.209 157 L C 2.071 179.051 176.870 0.184 0.000 1.083 157 L CA 1.185 56.202 54.840 0.296 0.000 0.752 157 L CB -0.717 41.424 42.059 0.137 0.000 0.899 157 L HN 0.275 nan 8.230 nan 0.000 0.433 158 D N 0.258 120.707 120.400 0.082 0.000 2.218 158 D HA -0.145 4.487 4.640 -0.012 0.000 0.204 158 D C 2.372 178.815 176.300 0.237 0.000 0.976 158 D CA 1.088 55.139 54.000 0.085 0.000 0.853 158 D CB -0.023 40.823 40.800 0.076 0.000 0.939 158 D HN 0.332 nan 8.370 nan 0.000 0.481 159 L N -0.255 121.090 121.223 0.203 0.000 2.027 159 L HA -0.156 4.177 4.340 -0.012 0.000 0.206 159 L C 2.392 179.402 176.870 0.234 0.000 1.074 159 L CA 0.788 55.786 54.840 0.263 0.000 0.745 159 L CB -0.448 41.614 42.059 0.004 0.000 0.898 159 L HN -0.072 nan 8.230 nan 0.000 0.433 160 F N 0.448 120.497 119.950 0.165 0.000 2.126 160 F HA -0.261 4.258 4.527 -0.013 0.000 0.299 160 F C 2.645 178.483 175.800 0.062 0.000 1.096 160 F CA 1.691 59.734 58.000 0.073 0.000 1.255 160 F CB -0.593 38.487 39.000 0.133 0.000 0.997 160 F HN 0.150 nan 8.300 nan 0.000 0.479 161 E N -1.248 119.091 120.200 0.231 0.000 2.204 161 E HA -0.239 4.103 4.350 -0.012 0.000 0.195 161 E C 2.086 178.709 176.600 0.038 0.000 0.990 161 E CA 1.156 57.592 56.400 0.060 0.000 0.821 161 E CB -0.298 29.361 29.700 -0.068 0.000 0.750 161 E HN 0.533 nan 8.360 nan 0.000 0.477 162 W N -0.540 120.791 121.300 0.052 0.000 2.388 162 W HA -0.129 4.523 4.660 -0.013 0.000 0.294 162 W C 2.241 178.758 176.519 -0.003 0.000 1.212 162 W CA 1.034 58.408 57.345 0.047 0.000 1.271 162 W CB 0.147 29.675 29.460 0.114 0.000 1.126 162 W HN 0.062 nan 8.180 nan 0.000 0.535 163 V N -0.859 119.144 119.914 0.149 0.000 3.048 163 V HA -0.021 4.092 4.120 -0.012 0.000 0.241 163 V C 1.895 177.910 176.094 -0.131 0.000 1.129 163 V CA 2.016 64.255 62.300 -0.101 0.000 1.128 163 V CB -0.186 31.334 31.823 -0.505 0.000 0.849 163 V HN 0.157 nan 8.190 nan 0.000 0.475 164 T N -3.312 111.198 114.554 -0.072 0.000 3.022 164 T HA 0.307 4.650 4.350 -0.012 0.000 0.250 164 T C 1.690 176.460 174.700 0.117 0.000 1.060 164 T CA 1.058 63.184 62.100 0.044 0.000 1.013 164 T CB 0.420 69.361 68.868 0.121 0.000 0.982 164 T HN 1.554 nan 8.240 nan 0.000 0.508 165 G N 0.955 109.802 108.800 0.077 0.000 2.168 165 G HA2 -0.234 3.718 3.960 -0.012 0.000 0.263 165 G HA3 -0.234 3.718 3.960 -0.012 0.000 0.263 165 G C -0.209 174.703 174.900 0.020 0.000 0.977 165 G CA 0.512 45.634 45.100 0.036 0.000 0.659 165 G HN 0.735 nan 8.290 nan 0.000 0.533 166 Q N -1.729 118.101 119.800 0.049 0.000 2.456 166 Q HA 0.574 4.907 4.340 -0.012 0.000 0.283 166 Q C 1.014 176.976 176.000 -0.063 0.000 1.084 166 Q CA -1.253 54.535 55.803 -0.025 0.000 0.801 166 Q CB 1.281 30.009 28.738 -0.017 0.000 1.434 166 Q HN 0.079 nan 8.270 nan 0.000 0.419 167 R N 0.239 120.556 120.500 -0.305 0.000 2.057 167 R HA 0.056 4.389 4.340 -0.012 0.000 0.229 167 R C 0.477 176.359 176.300 -0.697 0.000 1.136 167 R CA 1.523 57.294 56.100 -0.548 0.000 0.952 167 R CB -0.101 29.564 30.300 -1.059 0.000 0.848 167 R HN 0.431 nan 8.270 nan 0.000 0.430 168 F N -3.607 116.136 119.950 -0.344 0.000 2.790 168 F HA 0.443 4.962 4.527 -0.012 0.000 0.337 168 F C 0.469 175.812 175.800 -0.762 0.000 1.163 168 F CA -1.494 56.031 58.000 -0.793 0.000 0.997 168 F CB 0.047 38.596 39.000 -0.751 0.000 1.437 168 F HN -0.011 nan 8.300 nan 0.000 0.512 169 H N -1.478 117.348 119.070 -0.407 0.000 2.861 169 H HA -0.179 4.370 4.556 -0.012 0.000 0.289 169 H C -0.470 174.749 175.328 -0.181 0.000 1.176 169 H CA 0.306 56.226 56.048 -0.214 0.000 1.146 169 H CB -2.741 26.992 29.762 -0.048 0.000 1.330 169 H HN 0.780 nan 8.280 nan 0.000 0.379 170 H N -0.188 118.970 119.070 0.147 0.000 3.192 170 H HA 0.128 4.677 4.556 -0.012 0.000 0.295 170 H C 0.900 176.340 175.328 0.188 0.000 0.943 170 H CA 0.157 56.298 56.048 0.154 0.000 1.416 170 H CB 0.270 30.124 29.762 0.154 0.000 1.434 170 H HN 0.124 nan 8.280 nan 0.000 0.565 171 N N 2.932 121.803 118.700 0.285 0.000 3.034 171 N HA 0.023 4.756 4.740 -0.012 0.000 0.265 171 N C -0.545 175.144 175.510 0.298 0.000 1.166 171 N CA -0.002 53.186 53.050 0.229 0.000 1.081 171 N CB -0.368 38.213 38.487 0.156 0.000 1.378 171 N HN 0.662 nan 8.380 nan 0.000 0.520 172 Y N 2.087 122.493 120.300 0.175 0.000 2.673 172 Y HA 0.396 4.941 4.550 -0.009 0.000 0.278 172 Y C 0.815 176.797 175.900 0.136 0.000 1.127 172 Y CA -0.270 57.931 58.100 0.168 0.000 1.261 172 Y CB 0.064 38.653 38.460 0.216 0.000 1.412 172 Y HN 0.257 nan 8.280 nan 0.000 0.496 173 I N 2.884 123.526 120.570 0.120 0.000 2.752 173 I HA 0.044 4.207 4.170 -0.012 0.000 0.287 173 I C -0.461 175.636 176.117 -0.034 0.000 1.188 173 I CA 0.158 61.447 61.300 -0.019 0.000 1.427 173 I CB 0.166 38.065 38.000 -0.168 0.000 1.365 173 I HN 0.188 nan 8.210 nan 0.000 0.585 174 R N 6.476 126.949 120.500 -0.044 0.000 2.837 174 R HA 0.361 4.694 4.340 -0.012 0.000 0.271 174 R C 0.771 177.073 176.300 0.004 0.000 0.993 174 R CA -0.823 55.278 56.100 0.001 0.000 0.931 174 R CB 1.399 31.692 30.300 -0.012 0.000 1.206 174 R HN 0.560 nan 8.270 nan 0.000 0.474 175 I N 0.856 121.453 120.570 0.045 0.000 2.208 175 I HA -0.189 3.974 4.170 -0.012 0.000 0.245 175 I C 2.083 178.174 176.117 -0.042 0.000 1.097 175 I CA 2.206 63.505 61.300 -0.002 0.000 1.363 175 I CB -1.170 36.866 38.000 0.061 0.000 1.051 175 I HN 0.824 nan 8.210 nan 0.000 0.413 176 G N -0.592 108.199 108.800 -0.015 0.000 2.418 176 G HA2 0.114 4.067 3.960 -0.012 0.000 0.217 176 G HA3 0.114 4.067 3.960 -0.012 0.000 0.217 176 G C 1.213 176.091 174.900 -0.036 0.000 1.158 176 G CA 1.211 46.289 45.100 -0.036 0.000 0.771 176 G HN 0.579 nan 8.290 nan 0.000 0.545 177 G N -1.396 107.385 108.800 -0.033 0.000 2.718 177 G HA2 0.407 4.360 3.960 -0.012 0.000 0.123 177 G HA3 0.407 4.360 3.960 -0.012 0.000 0.123 177 G C -0.744 174.122 174.900 -0.058 0.000 1.042 177 G CA 0.599 45.682 45.100 -0.029 0.000 1.397 177 G HN 1.175 nan 8.290 nan 0.000 0.611 178 V N -1.249 118.594 119.914 -0.118 0.000 3.007 178 V HA 0.702 4.815 4.120 -0.012 0.000 0.311 178 V C 1.271 177.155 176.094 -0.351 0.000 1.120 178 V CA 0.229 62.339 62.300 -0.317 0.000 0.980 178 V CB 1.778 33.332 31.823 -0.447 0.000 1.033 178 V HN 0.715 nan 8.190 nan 0.000 0.429 179 K N 1.571 121.669 120.400 -0.503 0.000 2.015 179 K HA -0.163 4.150 4.320 -0.012 0.000 0.216 179 K C 0.693 177.218 176.600 -0.124 0.000 1.052 179 K CA 2.690 58.836 56.287 -0.236 0.000 0.937 179 K CB 0.107 32.522 32.500 -0.143 0.000 0.719 179 K HN 0.999 nan 8.250 nan 0.000 0.446 180 E N -1.191 118.925 120.200 -0.140 0.000 2.435 180 E HA 0.185 4.528 4.350 -0.012 0.000 0.272 180 E C -1.224 175.442 176.600 0.109 0.000 1.031 180 E CA -1.098 55.325 56.400 0.038 0.000 0.872 180 E CB 0.688 30.459 29.700 0.118 0.000 1.588 180 E HN -0.095 nan 8.360 nan 0.000 0.460 181 D N 0.179 120.649 120.400 0.117 0.000 2.377 181 D HA 0.247 4.880 4.640 -0.012 0.000 0.245 181 D C -0.347 176.046 176.300 0.155 0.000 1.196 181 D CA -0.221 53.853 54.000 0.122 0.000 0.962 181 D CB 0.835 41.682 40.800 0.078 0.000 1.127 181 D HN 0.334 nan 8.370 nan 0.000 0.471 182 L N -0.056 121.222 121.223 0.092 0.000 2.379 182 L HA 0.582 4.915 4.340 -0.012 0.000 0.269 182 L C -2.179 174.718 176.870 0.044 0.000 1.084 182 L CA -1.639 53.203 54.840 0.005 0.000 0.802 182 L CB -0.456 41.493 42.059 -0.182 0.000 1.175 182 L HN 0.164 nan 8.230 nan 0.000 0.448 183 P HA 0.200 nan 4.420 nan 0.000 0.274 183 P C -0.273 177.065 177.300 0.063 0.000 1.256 183 P CA -0.310 62.849 63.100 0.099 0.000 0.795 183 P CB 0.930 32.741 31.700 0.185 0.000 1.038 184 E N 0.401 120.622 120.200 0.035 0.000 2.110 184 E HA -0.185 4.158 4.350 -0.012 0.000 0.193 184 E C 1.618 178.161 176.600 -0.095 0.000 0.988 184 E CA 1.518 57.912 56.400 -0.010 0.000 0.804 184 E CB -0.485 29.213 29.700 -0.004 0.000 0.745 184 E HN 0.541 nan 8.360 nan 0.000 0.458 185 E N -0.314 119.763 120.200 -0.205 0.000 2.409 185 E HA -0.107 4.235 4.350 -0.012 0.000 0.198 185 E C 1.301 177.566 176.600 -0.559 0.000 1.024 185 E CA 0.326 56.423 56.400 -0.504 0.000 0.861 185 E CB -0.178 28.879 29.700 -1.071 0.000 0.788 185 E HN 0.255 nan 8.360 nan 0.000 0.521 186 F N 0.318 120.000 119.950 -0.446 0.000 2.128 186 F HA -0.174 4.347 4.527 -0.011 0.000 0.295 186 F C 1.772 177.404 175.800 -0.280 0.000 1.100 186 F CA 0.919 58.691 58.000 -0.380 0.000 1.260 186 F CB -0.215 38.661 39.000 -0.206 0.000 1.009 186 F HN -0.134 nan 8.300 nan 0.000 0.476 187 V N 2.265 122.050 119.914 -0.214 0.000 2.220 187 V HA -0.251 3.862 4.120 -0.012 0.000 0.246 187 V C -0.202 175.694 176.094 -0.329 0.000 1.049 187 V CA 2.281 64.425 62.300 -0.259 0.000 1.003 187 V CB -2.638 29.134 31.823 -0.084 0.000 0.634 187 V HN 0.232 nan 8.190 nan 0.000 0.444 188 P HA -0.181 nan 4.420 nan 0.000 0.216 188 P C 1.368 178.501 177.300 -0.278 0.000 1.150 188 P CA 1.592 64.552 63.100 -0.233 0.000 0.843 188 P CB -0.034 31.544 31.700 -0.203 0.000 0.787 189 E N -0.606 119.357 120.200 -0.395 0.000 2.170 189 E HA -0.059 4.284 4.350 -0.012 0.000 0.191 189 E C 2.055 178.420 176.600 -0.393 0.000 0.981 189 E CA 0.405 56.579 56.400 -0.376 0.000 0.830 189 E CB -0.927 28.490 29.700 -0.472 0.000 0.775 189 E HN 0.188 nan 8.360 nan 0.000 0.470 190 L N 1.806 122.681 121.223 -0.580 0.000 2.141 190 L HA -0.100 4.233 4.340 -0.012 0.000 0.209 190 L C 1.871 178.550 176.870 -0.318 0.000 1.094 190 L CA 1.680 56.192 54.840 -0.545 0.000 0.763 190 L CB -0.251 41.324 42.059 -0.807 0.000 0.908 190 L HN -0.093 nan 8.230 nan 0.000 0.437 191 K N -0.557 119.679 120.400 -0.273 0.000 2.026 191 K HA -0.167 4.146 4.320 -0.012 0.000 0.208 191 K C 2.086 178.606 176.600 -0.135 0.000 1.048 191 K CA 1.475 57.658 56.287 -0.173 0.000 0.929 191 K CB -0.138 32.273 32.500 -0.148 0.000 0.713 191 K HN 0.290 nan 8.250 nan 0.000 0.439 192 K N 0.993 121.308 120.400 -0.141 0.000 1.987 192 K HA -0.198 4.115 4.320 -0.012 0.000 0.216 192 K C 2.240 178.789 176.600 -0.087 0.000 1.051 192 K CA 1.589 57.816 56.287 -0.099 0.000 0.942 192 K CB -0.404 32.039 32.500 -0.096 0.000 0.722 192 K HN 0.141 nan 8.250 nan 0.000 0.444 193 L N 0.968 122.124 121.223 -0.111 0.000 2.141 193 L HA -0.124 4.209 4.340 -0.012 0.000 0.209 193 L C 2.031 178.850 176.870 -0.085 0.000 1.094 193 L CA 0.748 55.531 54.840 -0.094 0.000 0.763 193 L CB -0.024 41.966 42.059 -0.114 0.000 0.908 193 L HN 0.084 nan 8.230 nan 0.000 0.437 194 L N -0.254 120.908 121.223 -0.102 0.000 2.552 194 L HA -0.068 4.264 4.340 -0.012 0.000 0.227 194 L C 2.160 179.002 176.870 -0.048 0.000 1.146 194 L CA 1.311 56.103 54.840 -0.080 0.000 0.858 194 L CB -0.448 41.554 42.059 -0.096 0.000 0.969 194 L HN 0.380 nan 8.230 nan 0.000 0.451 195 E N -1.832 118.342 120.200 -0.043 0.000 2.166 195 E HA -0.079 4.264 4.350 -0.012 0.000 0.192 195 E C 1.878 178.491 176.600 0.022 0.000 0.967 195 E CA 0.614 57.004 56.400 -0.017 0.000 0.840 195 E CB 0.343 30.026 29.700 -0.029 0.000 0.795 195 E HN 0.245 nan 8.360 nan 0.000 0.470 196 V N 0.736 120.659 119.914 0.016 0.000 3.590 196 V HA 0.079 4.192 4.120 -0.012 0.000 0.265 196 V C 1.680 177.772 176.094 -0.003 0.000 1.239 196 V CA 0.254 62.587 62.300 0.055 0.000 1.117 196 V CB 0.063 31.902 31.823 0.027 0.000 0.818 196 V HN 0.285 nan 8.190 nan 0.000 0.451 197 L N 0.310 121.519 121.223 -0.024 0.000 2.044 197 L HA 0.027 4.360 4.340 -0.012 0.000 0.205 197 L C 0.026 176.872 176.870 -0.040 0.000 1.075 197 L CA 1.495 56.305 54.840 -0.051 0.000 0.747 197 L CB -1.610 40.423 42.059 -0.043 0.000 0.903 197 L HN 0.307 nan 8.230 nan 0.000 0.435 198 P HA -0.282 nan 4.420 nan 0.000 0.218 198 P C 1.359 178.694 177.300 0.057 0.000 1.132 198 P CA 2.144 65.269 63.100 0.042 0.000 0.968 198 P CB -0.399 31.344 31.700 0.071 0.000 0.783 199 H N -1.129 117.942 119.070 0.002 0.000 2.512 199 H HA 0.110 4.659 4.556 -0.012 0.000 0.279 199 H C 2.069 177.407 175.328 0.016 0.000 0.999 199 H CA 1.013 57.063 56.048 0.004 0.000 1.283 199 H CB -0.495 29.259 29.762 -0.014 0.000 1.421 199 H HN -0.057 nan 8.280 nan 0.000 0.554 200 R N 1.212 121.307 120.500 -0.675 0.000 2.083 200 R HA -0.090 4.243 4.340 -0.012 0.000 0.237 200 R C 2.122 178.434 176.300 0.020 0.000 1.137 200 R CA 1.725 57.559 56.100 -0.442 0.000 0.951 200 R CB -0.692 29.458 30.300 -0.250 0.000 0.851 200 R HN 0.294 nan 8.270 nan 0.000 0.434 201 I N 1.209 121.813 120.570 0.056 0.000 2.286 201 I HA -0.253 3.909 4.170 -0.012 0.000 0.248 201 I C 1.583 177.795 176.117 0.157 0.000 1.115 201 I CA 1.612 62.994 61.300 0.137 0.000 1.392 201 I CB -0.364 37.655 38.000 0.032 0.000 1.065 201 I HN 0.220 nan 8.210 nan 0.000 0.418 202 D N 0.394 120.840 120.400 0.077 0.000 2.117 202 D HA -0.169 4.464 4.640 -0.012 0.000 0.197 202 D C 2.116 178.456 176.300 0.068 0.000 0.987 202 D CA 0.931 54.975 54.000 0.074 0.000 0.829 202 D CB -0.299 40.542 40.800 0.069 0.000 0.961 202 D HN 0.327 nan 8.370 nan 0.000 0.460 203 E N -0.054 120.151 120.200 0.008 0.000 2.118 203 E HA -0.182 4.161 4.350 -0.012 0.000 0.195 203 E C 2.131 178.670 176.600 -0.102 0.000 0.992 203 E CA 0.816 57.164 56.400 -0.087 0.000 0.804 203 E CB -0.236 29.320 29.700 -0.240 0.000 0.741 203 E HN 0.511 nan 8.360 nan 0.000 0.458 204 Y N 0.907 121.217 120.300 0.018 0.000 2.220 204 Y HA -0.091 4.452 4.550 -0.012 0.000 0.291 204 Y C 2.529 178.533 175.900 0.174 0.000 1.129 204 Y CA 1.172 59.332 58.100 0.101 0.000 1.161 204 Y CB -0.179 38.340 38.460 0.100 0.000 0.997 204 Y HN 0.071 nan 8.280 nan 0.000 0.522 205 E N 0.479 120.837 120.200 0.264 0.000 2.085 205 E HA -0.278 4.065 4.350 -0.012 0.000 0.194 205 E C 2.312 179.012 176.600 0.167 0.000 0.994 205 E CA 1.106 57.615 56.400 0.181 0.000 0.801 205 E CB -0.162 29.603 29.700 0.108 0.000 0.743 205 E HN 0.445 nan 8.360 nan 0.000 0.453 206 A N 1.354 124.241 122.820 0.112 0.000 1.851 206 A HA -0.188 4.124 4.320 -0.012 0.000 0.216 206 A C 2.260 179.874 177.584 0.051 0.000 1.195 206 A CA 1.407 53.487 52.037 0.072 0.000 0.622 206 A CB -0.867 18.152 19.000 0.032 0.000 0.831 206 A HN 0.321 nan 8.150 nan 0.000 0.444 207 L N -2.148 119.061 121.223 -0.024 0.000 2.127 207 L HA -0.205 4.128 4.340 -0.012 0.000 0.211 207 L C 2.471 179.207 176.870 -0.222 0.000 1.089 207 L CA 1.471 56.212 54.840 -0.164 0.000 0.757 207 L CB -0.535 41.332 42.059 -0.321 0.000 0.899 207 L HN 0.439 nan 8.230 nan 0.000 0.434 208 F N -0.843 119.085 119.950 -0.037 0.000 2.387 208 F HA 0.036 4.556 4.527 -0.012 0.000 0.294 208 F C 2.493 178.388 175.800 0.158 0.000 1.093 208 F CA 0.649 58.606 58.000 -0.072 0.000 1.420 208 F CB -0.420 38.397 39.000 -0.305 0.000 1.086 208 F HN -0.046 nan 8.300 nan 0.000 0.531 209 A N 0.367 123.356 122.820 0.281 0.000 1.828 209 A HA -0.172 4.141 4.320 -0.012 0.000 0.215 209 A C 1.272 179.051 177.584 0.324 0.000 1.203 209 A CA 1.058 53.269 52.037 0.291 0.000 0.614 209 A CB -1.001 18.114 19.000 0.191 0.000 0.844 209 A HN 0.357 nan 8.150 nan 0.000 0.445 210 E N 2.084 122.411 120.200 0.213 0.000 2.778 210 E HA 0.122 4.465 4.350 -0.012 0.000 0.318 210 E C -0.363 176.363 176.600 0.210 0.000 1.309 210 E CA 0.099 56.609 56.400 0.183 0.000 1.419 210 E CB -0.509 29.256 29.700 0.108 0.000 1.150 210 E HN 0.509 nan 8.360 nan 0.000 0.492 211 S N 1.576 117.486 115.700 0.349 0.000 2.686 211 S HA 0.065 4.528 4.470 -0.012 0.000 0.324 211 S C -1.359 173.440 174.600 0.332 0.000 1.172 211 S CA -1.281 57.186 58.200 0.444 0.000 1.127 211 S CB 0.458 64.129 63.200 0.785 0.000 1.338 211 S HN 0.229 nan 8.310 nan 0.000 0.547 212 P HA -0.132 nan 4.420 nan 0.000 0.210 212 P C 0.990 178.381 177.300 0.152 0.000 1.189 212 P CA 1.092 64.273 63.100 0.135 0.000 0.920 212 P CB 0.072 31.817 31.700 0.075 0.000 0.782 213 I N -2.654 118.019 120.570 0.172 0.000 2.810 213 I HA 0.010 4.173 4.170 -0.012 0.000 0.262 213 I C 2.524 178.813 176.117 0.287 0.000 1.131 213 I CA 0.328 61.733 61.300 0.175 0.000 1.453 213 I CB -1.307 36.775 38.000 0.136 0.000 1.161 213 I HN -0.241 nan 8.210 nan 0.000 0.444 214 F N 1.445 121.504 119.950 0.181 0.000 2.106 214 F HA -0.387 4.133 4.527 -0.012 0.000 0.299 214 F C 2.527 178.551 175.800 0.374 0.000 1.082 214 F CA 1.787 59.952 58.000 0.274 0.000 1.244 214 F CB -0.913 38.276 39.000 0.314 0.000 0.997 214 F HN 0.174 nan 8.300 nan 0.000 0.486 215 Y N 0.581 120.979 120.300 0.163 0.000 2.030 215 Y HA -0.344 4.199 4.550 -0.012 0.000 0.274 215 Y C 2.653 178.492 175.900 -0.102 0.000 1.153 215 Y CA 1.948 60.005 58.100 -0.070 0.000 1.115 215 Y CB -0.619 37.808 38.460 -0.055 0.000 0.969 215 Y HN 0.219 nan 8.280 nan 0.000 0.488 216 E N -0.242 120.108 120.200 0.249 0.000 2.472 216 E HA -0.172 4.170 4.350 -0.012 0.000 0.200 216 E C 1.784 178.441 176.600 0.095 0.000 1.046 216 E CA 0.313 56.782 56.400 0.115 0.000 0.871 216 E CB 0.143 29.860 29.700 0.028 0.000 0.806 216 E HN 0.385 nan 8.360 nan 0.000 0.533 217 R N -1.064 119.499 120.500 0.105 0.000 2.142 217 R HA 0.176 4.509 4.340 -0.012 0.000 0.204 217 R C 1.588 177.912 176.300 0.040 0.000 1.059 217 R CA 1.054 57.211 56.100 0.095 0.000 1.055 217 R CB 0.210 30.623 30.300 0.187 0.000 0.976 217 R HN 0.125 nan 8.270 nan 0.000 0.483 218 A N 0.234 123.011 122.820 -0.071 0.000 2.138 218 A HA 0.154 4.467 4.320 -0.012 0.000 0.203 218 A C 1.952 179.484 177.584 -0.087 0.000 1.286 218 A CA -0.198 51.778 52.037 -0.102 0.000 0.929 218 A CB 0.154 18.976 19.000 -0.298 0.000 0.975 218 A HN -0.080 nan 8.150 nan 0.000 0.480 219 R N 0.508 120.905 120.500 -0.171 0.000 2.112 219 R HA -0.180 4.153 4.340 -0.012 0.000 0.242 219 R C 2.112 178.343 176.300 -0.116 0.000 1.137 219 R CA 2.157 58.089 56.100 -0.280 0.000 0.944 219 R CB -1.185 28.857 30.300 -0.430 0.000 0.857 219 R HN 0.486 nan 8.270 nan 0.000 0.435 220 G N 0.124 108.900 108.800 -0.039 0.000 2.426 220 G HA2 -0.015 3.938 3.960 -0.012 0.000 0.214 220 G HA3 -0.015 3.938 3.960 -0.012 0.000 0.214 220 G C 0.536 175.437 174.900 0.003 0.000 1.156 220 G CA 0.497 45.590 45.100 -0.012 0.000 0.802 220 G HN 0.275 nan 8.290 nan 0.000 0.534 221 V N -1.271 118.649 119.914 0.010 0.000 2.811 221 V HA 0.641 4.754 4.120 -0.012 0.000 0.302 221 V C 0.885 177.001 176.094 0.038 0.000 1.063 221 V CA -0.397 61.917 62.300 0.024 0.000 1.088 221 V CB 0.432 32.274 31.823 0.031 0.000 0.982 221 V HN 1.365 nan 8.190 nan 0.000 0.485 222 G N 2.852 111.679 108.800 0.046 0.000 2.623 222 G HA2 0.028 3.981 3.960 -0.012 0.000 0.281 222 G HA3 0.028 3.981 3.960 -0.012 0.000 0.281 222 G C -0.364 174.586 174.900 0.083 0.000 1.087 222 G CA -0.230 44.910 45.100 0.067 0.000 1.244 222 G HN 2.290 nan 8.290 nan 0.000 0.544 223 V N 0.132 120.110 119.914 0.106 0.000 2.455 223 V HA 0.742 4.855 4.120 -0.012 0.000 0.273 223 V C 0.763 176.985 176.094 0.212 0.000 1.045 223 V CA -0.781 61.602 62.300 0.139 0.000 0.976 223 V CB 1.211 33.114 31.823 0.132 0.000 0.993 223 V HN 0.503 nan 8.190 nan 0.000 0.475 224 I N 7.499 128.136 120.570 0.112 0.000 2.555 224 I HA 0.358 4.521 4.170 -0.012 0.000 0.275 224 I C -2.214 173.903 176.117 0.000 0.000 1.082 224 I CA -1.922 59.401 61.300 0.038 0.000 1.167 224 I CB 1.790 39.797 38.000 0.011 0.000 1.312 224 I HN 0.482 nan 8.210 nan 0.000 0.493 225 P HA 0.067 nan 4.420 nan 0.000 0.263 225 P C -2.196 175.069 177.300 -0.058 0.000 1.195 225 P CA -0.927 62.159 63.100 -0.024 0.000 0.762 225 P CB 0.393 32.078 31.700 -0.027 0.000 0.799 226 P HA -0.180 nan 4.420 nan 0.000 0.216 226 P C 1.116 178.390 177.300 -0.043 0.000 1.154 226 P CA 1.688 64.772 63.100 -0.027 0.000 0.865 226 P CB -0.009 31.684 31.700 -0.012 0.000 0.789 227 E N -1.266 118.907 120.200 -0.045 0.000 2.489 227 E HA 0.019 4.362 4.350 -0.012 0.000 0.193 227 E C 1.316 177.871 176.600 -0.076 0.000 1.057 227 E CA 0.213 56.584 56.400 -0.049 0.000 0.866 227 E CB 0.060 29.741 29.700 -0.031 0.000 0.916 227 E HN 0.155 nan 8.360 nan 0.000 0.500 228 V N 0.232 120.071 119.914 -0.126 0.000 3.085 228 V HA 0.026 4.139 4.120 -0.012 0.000 0.245 228 V C 2.166 178.150 176.094 -0.184 0.000 1.114 228 V CA 1.109 63.293 62.300 -0.193 0.000 1.108 228 V CB 0.256 31.854 31.823 -0.375 0.000 0.798 228 V HN 0.203 nan 8.190 nan 0.000 0.471 229 A N 0.341 123.066 122.820 -0.158 0.000 2.024 229 A HA -0.120 4.193 4.320 -0.012 0.000 0.220 229 A C 1.921 179.469 177.584 -0.060 0.000 1.164 229 A CA 1.517 53.493 52.037 -0.102 0.000 0.643 229 A CB -0.474 18.486 19.000 -0.067 0.000 0.806 229 A HN 0.501 nan 8.150 nan 0.000 0.451 230 I N -0.723 119.813 120.570 -0.057 0.000 3.735 230 I HA -0.017 4.145 4.170 -0.012 0.000 0.310 230 I C 1.422 177.512 176.117 -0.045 0.000 1.270 230 I CA 1.219 62.494 61.300 -0.041 0.000 1.207 230 I CB -0.327 37.648 38.000 -0.042 0.000 1.013 230 I HN 0.405 nan 8.210 nan 0.000 0.452 231 D N 0.678 121.044 120.400 -0.057 0.000 2.470 231 D HA 0.050 4.683 4.640 -0.012 0.000 0.238 231 D C 1.889 178.161 176.300 -0.046 0.000 1.054 231 D CA 0.450 54.419 54.000 -0.051 0.000 0.896 231 D CB 0.372 41.135 40.800 -0.062 0.000 1.118 231 D HN 0.182 nan 8.370 nan 0.000 0.497 232 L N -0.411 120.777 121.223 -0.058 0.000 2.607 232 L HA 0.402 4.735 4.340 -0.012 0.000 0.228 232 L C 1.207 178.060 176.870 -0.028 0.000 1.123 232 L CA 0.315 55.125 54.840 -0.050 0.000 0.890 232 L CB 0.156 42.172 42.059 -0.072 0.000 1.103 232 L HN 0.243 nan 8.230 nan 0.000 0.468 233 G N 1.585 110.378 108.800 -0.013 0.000 2.246 233 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.273 233 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.273 233 G C 0.406 175.325 174.900 0.032 0.000 1.055 233 G CA 0.072 45.185 45.100 0.021 0.000 0.851 233 G HN 0.318 nan 8.290 nan 0.000 0.500 234 L N 1.651 122.881 121.223 0.011 0.000 2.858 234 L HA 0.151 4.484 4.340 -0.012 0.000 0.243 234 L C 1.663 178.557 176.870 0.040 0.000 1.416 234 L CA 1.193 56.040 54.840 0.012 0.000 1.182 234 L CB -1.402 40.648 42.059 -0.015 0.000 1.564 234 L HN 0.242 nan 8.230 nan 0.000 0.436 235 T N 0.291 114.892 114.554 0.079 0.000 2.946 235 T HA -0.171 4.172 4.350 -0.012 0.000 0.270 235 T C 1.612 176.344 174.700 0.054 0.000 1.129 235 T CA 1.029 63.199 62.100 0.118 0.000 1.103 235 T CB -0.403 68.559 68.868 0.157 0.000 0.839 235 T HN 0.736 nan 8.240 nan 0.000 0.544 236 G N 0.810 109.624 108.800 0.023 0.000 2.975 236 G HA2 0.203 4.156 3.960 -0.012 0.000 0.201 236 G HA3 0.203 4.156 3.960 -0.012 0.000 0.201 236 G C 1.350 176.227 174.900 -0.039 0.000 1.191 236 G CA 0.290 45.384 45.100 -0.010 0.000 0.913 236 G HN 0.765 nan 8.290 nan 0.000 0.505 237 G N -0.424 108.357 108.800 -0.033 0.000 2.216 237 G HA2 -0.334 3.619 3.960 -0.012 0.000 0.269 237 G HA3 -0.334 3.619 3.960 -0.012 0.000 0.269 237 G C 1.305 176.163 174.900 -0.071 0.000 0.981 237 G CA 1.409 46.478 45.100 -0.052 0.000 0.658 237 G HN 1.632 nan 8.290 nan 0.000 0.539 238 S N -1.153 114.507 115.700 -0.067 0.000 2.602 238 S HA 0.523 4.986 4.470 -0.012 0.000 0.240 238 S C 1.587 176.171 174.600 -0.026 0.000 0.992 238 S CA 0.408 58.570 58.200 -0.062 0.000 0.971 238 S CB 0.459 63.611 63.200 -0.080 0.000 0.855 238 S HN 0.459 nan 8.310 nan 0.000 0.481 239 L N 2.049 123.265 121.223 -0.012 0.000 2.200 239 L HA 0.232 4.565 4.340 -0.012 0.000 0.200 239 L C 2.779 179.657 176.870 0.012 0.000 1.072 239 L CA 0.881 55.728 54.840 0.012 0.000 0.787 239 L CB -0.219 41.870 42.059 0.051 0.000 0.957 239 L HN 0.467 nan 8.230 nan 0.000 0.459 240 R N 0.335 120.838 120.500 0.004 0.000 2.235 240 R HA -0.006 4.326 4.340 -0.012 0.000 0.213 240 R C 1.660 177.955 176.300 -0.009 0.000 1.059 240 R CA 0.970 57.070 56.100 -0.000 0.000 0.997 240 R CB -0.491 29.798 30.300 -0.018 0.000 0.884 240 R HN 0.288 nan 8.270 nan 0.000 0.462 241 A N 1.528 124.339 122.820 -0.016 0.000 2.216 241 A HA -0.071 4.242 4.320 -0.012 0.000 0.214 241 A C 1.630 179.218 177.584 0.006 0.000 1.160 241 A CA 1.154 53.185 52.037 -0.010 0.000 0.725 241 A CB -0.151 18.838 19.000 -0.020 0.000 0.784 241 A HN 0.556 nan 8.150 nan 0.000 0.472 242 S N -2.655 113.048 115.700 0.005 0.000 2.741 242 S HA 0.464 4.927 4.470 -0.012 0.000 0.247 242 S C 0.882 175.486 174.600 0.007 0.000 1.050 242 S CA 0.726 58.931 58.200 0.008 0.000 1.025 242 S CB -0.288 62.914 63.200 0.004 0.000 0.897 242 S HN 1.844 nan 8.310 nan 0.000 0.508 243 G N 0.338 109.143 108.800 0.008 0.000 2.132 243 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.228 243 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.228 243 G C -0.185 174.721 174.900 0.010 0.000 1.000 243 G CA -0.075 45.029 45.100 0.008 0.000 0.693 243 G HN 0.922 nan 8.290 nan 0.000 0.515 244 V N 0.383 120.307 119.914 0.018 0.000 2.384 244 V HA 0.464 4.577 4.120 -0.012 0.000 0.287 244 V C 0.435 176.558 176.094 0.049 0.000 1.020 244 V CA -0.755 61.565 62.300 0.033 0.000 0.850 244 V CB 1.696 33.547 31.823 0.046 0.000 0.987 244 V HN 0.295 nan 8.190 nan 0.000 0.436 245 N N 3.556 122.285 118.700 0.049 0.000 3.245 245 N HA 0.159 4.891 4.740 -0.012 0.000 0.296 245 N C -1.125 174.454 175.510 0.115 0.000 1.254 245 N CA -0.159 52.920 53.050 0.050 0.000 1.190 245 N CB -0.140 38.362 38.487 0.025 0.000 1.460 245 N HN 0.649 nan 8.380 nan 0.000 0.538 246 Y N 1.489 121.769 120.300 -0.034 0.000 2.526 246 Y HA 0.363 4.906 4.550 -0.012 0.000 0.328 246 Y C -1.417 174.472 175.900 -0.018 0.000 0.995 246 Y CA -1.499 56.580 58.100 -0.036 0.000 1.304 246 Y CB 0.333 38.777 38.460 -0.027 0.000 1.096 246 Y HN 0.175 nan 8.280 nan 0.000 0.499 247 D N 4.350 124.588 120.400 -0.269 0.000 2.391 247 D HA 0.238 4.871 4.640 -0.012 0.000 0.245 247 D C 0.519 176.635 176.300 -0.306 0.000 1.069 247 D CA -0.259 53.549 54.000 -0.320 0.000 0.831 247 D CB 2.456 43.166 40.800 -0.149 0.000 1.204 247 D HN 0.410 nan 8.370 nan 0.000 0.503 248 V N 5.150 124.863 119.914 -0.336 0.000 2.490 248 V HA -0.200 3.912 4.120 -0.012 0.000 0.250 248 V C 2.250 178.335 176.094 -0.014 0.000 1.061 248 V CA 1.490 63.718 62.300 -0.119 0.000 1.064 248 V CB -0.492 31.379 31.823 0.081 0.000 0.670 248 V HN 0.576 nan 8.190 nan 0.000 0.461 249 R N 0.047 120.545 120.500 -0.003 0.000 2.293 249 R HA -0.103 4.230 4.340 -0.012 0.000 0.219 249 R C 2.000 178.329 176.300 0.049 0.000 1.091 249 R CA 0.742 56.795 56.100 -0.078 0.000 1.004 249 R CB -0.180 30.346 30.300 0.377 0.000 0.865 249 R HN 0.399 nan 8.270 nan 0.000 0.469 250 K N -0.027 120.424 120.400 0.084 0.000 2.286 250 K HA 0.215 4.528 4.320 -0.012 0.000 0.203 250 K C 1.978 178.584 176.600 0.010 0.000 1.078 250 K CA 0.934 57.274 56.287 0.089 0.000 0.957 250 K CB -0.070 32.491 32.500 0.102 0.000 1.018 250 K HN 0.081 nan 8.250 nan 0.000 0.484 251 A N 0.457 123.241 122.820 -0.060 0.000 1.897 251 A HA -0.062 4.251 4.320 -0.012 0.000 0.215 251 A C 0.173 177.589 177.584 -0.280 0.000 1.181 251 A CA 1.164 53.075 52.037 -0.210 0.000 0.620 251 A CB -0.228 18.610 19.000 -0.270 0.000 0.821 251 A HN 0.236 nan 8.150 nan 0.000 0.443 252 Y N -0.348 120.034 120.300 0.135 0.000 2.787 252 Y HA 0.403 4.946 4.550 -0.012 0.000 0.352 252 Y C -2.840 173.088 175.900 0.047 0.000 1.027 252 Y CA -3.851 54.322 58.100 0.121 0.000 1.219 252 Y CB 0.060 38.632 38.460 0.187 0.000 1.110 252 Y HN 0.106 nan 8.280 nan 0.000 0.614 253 P HA 0.083 nan 4.420 nan 0.000 0.271 253 P C -0.406 176.885 177.300 -0.014 0.000 1.218 253 P CA 0.277 63.334 63.100 -0.073 0.000 0.780 253 P CB 0.967 32.662 31.700 -0.008 0.000 0.901 254 Y N -0.893 119.420 120.300 0.022 0.000 2.888 254 Y HA 0.254 4.796 4.550 -0.013 0.000 0.125 254 Y C 1.795 177.653 175.900 -0.071 0.000 0.880 254 Y CA 0.227 58.305 58.100 -0.037 0.000 1.860 254 Y CB -1.340 37.077 38.460 -0.071 0.000 1.224 254 Y HN 0.244 nan 8.280 nan 0.000 0.288 255 S N 0.968 116.869 115.700 0.335 0.000 2.981 255 S HA 0.339 4.802 4.470 -0.012 0.000 0.235 255 S C 1.356 176.029 174.600 0.121 0.000 0.983 255 S CA 0.451 58.725 58.200 0.122 0.000 1.051 255 S CB -1.415 61.807 63.200 0.037 0.000 0.814 255 S HN 1.662 nan 8.310 nan 0.000 0.518 256 G N -0.049 108.832 108.800 0.135 0.000 2.141 256 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.231 256 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.231 256 G C 0.385 175.525 174.900 0.400 0.000 0.984 256 G CA 0.203 45.431 45.100 0.213 0.000 0.660 256 G HN 0.612 nan 8.290 nan 0.000 0.525 257 Y N 0.147 120.453 120.300 0.010 0.000 2.274 257 Y HA -0.103 4.440 4.550 -0.012 0.000 0.290 257 Y C 2.627 178.432 175.900 -0.159 0.000 1.145 257 Y CA 1.231 59.213 58.100 -0.196 0.000 1.203 257 Y CB 0.037 38.194 38.460 -0.504 0.000 0.984 257 Y HN 0.511 nan 8.280 nan 0.000 0.533 258 E N 0.302 120.543 120.200 0.068 0.000 2.370 258 E HA -0.260 4.083 4.350 -0.012 0.000 0.205 258 E C 0.940 177.548 176.600 0.013 0.000 1.037 258 E CA 1.591 58.007 56.400 0.027 0.000 0.845 258 E CB -0.058 29.665 29.700 0.038 0.000 0.753 258 E HN 0.422 nan 8.360 nan 0.000 0.507 259 T N -2.858 111.709 114.554 0.022 0.000 3.442 259 T HA 0.221 4.564 4.350 -0.012 0.000 0.295 259 T C -0.649 173.902 174.700 -0.249 0.000 1.007 259 T CA -0.652 61.391 62.100 -0.095 0.000 0.962 259 T CB -0.270 68.518 68.868 -0.133 0.000 1.187 259 T HN -0.040 nan 8.240 nan 0.000 0.490 260 Y N 0.685 120.884 120.300 -0.167 0.000 2.509 260 Y HA 0.569 5.111 4.550 -0.013 0.000 0.341 260 Y C 0.619 176.455 175.900 -0.107 0.000 1.038 260 Y CA -1.035 56.951 58.100 -0.191 0.000 1.089 260 Y CB 2.028 40.262 38.460 -0.376 0.000 1.241 260 Y HN 0.015 nan 8.280 nan 0.000 0.468 261 T N 4.214 118.844 114.554 0.127 0.000 2.738 261 T HA 0.215 4.558 4.350 -0.012 0.000 0.293 261 T C -1.302 173.557 174.700 0.265 0.000 0.913 261 T CA 0.368 62.553 62.100 0.142 0.000 1.103 261 T CB -0.679 68.240 68.868 0.085 0.000 0.880 261 T HN 0.252 nan 8.240 nan 0.000 0.526 262 F N 3.272 123.219 119.950 -0.006 0.000 2.612 262 F HA 0.319 4.839 4.527 -0.011 0.000 0.332 262 F C -0.533 175.246 175.800 -0.034 0.000 1.167 262 F CA -1.782 56.195 58.000 -0.038 0.000 0.970 262 F CB 1.397 40.368 39.000 -0.047 0.000 1.234 262 F HN 0.404 nan 8.300 nan 0.000 0.453 263 D N 4.774 125.072 120.400 -0.170 0.000 2.280 263 D HA 0.316 4.949 4.640 -0.012 0.000 0.236 263 D C -0.647 175.461 176.300 -0.319 0.000 1.082 263 D CA -0.085 53.807 54.000 -0.179 0.000 0.834 263 D CB 2.710 43.451 40.800 -0.098 0.000 1.100 263 D HN 0.124 nan 8.370 nan 0.000 0.486 264 V N 5.261 125.025 119.914 -0.251 0.000 2.304 264 V HA 0.182 4.295 4.120 -0.012 0.000 0.262 264 V C -1.904 174.107 176.094 -0.139 0.000 1.061 264 V CA -1.430 60.725 62.300 -0.240 0.000 0.872 264 V CB 0.551 32.264 31.823 -0.183 0.000 1.077 264 V HN 0.329 nan 8.190 nan 0.000 0.480 265 P HA 0.232 nan 4.420 nan 0.000 0.267 265 P C -0.574 176.690 177.300 -0.059 0.000 1.201 265 P CA 0.222 63.274 63.100 -0.081 0.000 0.775 265 P CB 0.606 32.258 31.700 -0.080 0.000 0.854 266 L N 0.527 121.729 121.223 -0.035 0.000 2.359 266 L HA 0.784 5.117 4.340 -0.012 0.000 0.256 266 L C 0.410 177.277 176.870 -0.005 0.000 1.026 266 L CA -0.621 54.207 54.840 -0.020 0.000 0.828 266 L CB 2.459 44.510 42.059 -0.012 0.000 1.406 266 L HN 0.431 nan 8.230 nan 0.000 0.413 267 G N -0.535 108.267 108.800 0.003 0.000 2.519 267 G HA2 0.486 4.439 3.960 -0.012 0.000 0.307 267 G HA3 0.486 4.439 3.960 -0.012 0.000 0.307 267 G C -0.270 174.643 174.900 0.023 0.000 1.266 267 G CA -0.242 44.870 45.100 0.020 0.000 0.970 267 G HN 0.529 nan 8.290 nan 0.000 0.481 268 E N 0.095 120.314 120.200 0.033 0.000 2.012 268 E HA 0.002 4.345 4.350 -0.012 0.000 0.192 268 E C 0.631 177.241 176.600 0.017 0.000 0.977 268 E CA 0.636 57.049 56.400 0.022 0.000 0.832 268 E CB 0.087 29.799 29.700 0.019 0.000 0.790 268 E HN 0.348 nan 8.360 nan 0.000 0.466 269 R N 0.307 120.817 120.500 0.016 0.000 2.393 269 R HA 0.318 4.651 4.340 -0.012 0.000 0.310 269 R C -0.017 176.299 176.300 0.026 0.000 0.968 269 R CA -0.086 56.023 56.100 0.015 0.000 0.867 269 R CB 1.549 31.852 30.300 0.006 0.000 1.124 269 R HN 0.168 nan 8.270 nan 0.000 0.450 270 G N 4.273 113.089 108.800 0.027 0.000 2.909 270 G HA2 -0.027 3.926 3.960 -0.012 0.000 0.269 270 G HA3 -0.027 3.926 3.960 -0.012 0.000 0.269 270 G C -0.494 174.432 174.900 0.045 0.000 0.726 270 G CA -0.138 44.981 45.100 0.032 0.000 2.082 270 G HN 0.797 nan 8.290 nan 0.000 0.588 271 D N -0.697 119.733 120.400 0.050 0.000 2.529 271 D HA 0.175 4.808 4.640 -0.012 0.000 0.273 271 D C 1.481 177.827 176.300 0.076 0.000 1.197 271 D CA -0.355 53.679 54.000 0.056 0.000 1.070 271 D CB 0.881 41.702 40.800 0.036 0.000 1.134 271 D HN 0.119 nan 8.370 nan 0.000 0.590 272 V N -0.716 119.246 119.914 0.081 0.000 2.591 272 V HA -0.012 4.101 4.120 -0.012 0.000 0.249 272 V C 1.903 178.071 176.094 0.123 0.000 1.053 272 V CA 1.172 63.536 62.300 0.107 0.000 1.068 272 V CB -1.050 30.842 31.823 0.115 0.000 0.689 272 V HN 0.538 nan 8.190 nan 0.000 0.462 273 F N 1.715 121.590 119.950 -0.125 0.000 2.120 273 F HA -0.181 4.339 4.527 -0.012 0.000 0.300 273 F C 2.071 177.873 175.800 0.003 0.000 1.095 273 F CA 2.534 60.392 58.000 -0.238 0.000 1.249 273 F CB -0.243 38.498 39.000 -0.432 0.000 0.995 273 F HN 0.249 nan 8.300 nan 0.000 0.480 274 D N -0.173 120.325 120.400 0.164 0.000 2.137 274 D HA -0.071 4.562 4.640 -0.012 0.000 0.202 274 D C 2.424 178.731 176.300 0.010 0.000 0.970 274 D CA 0.837 54.887 54.000 0.083 0.000 0.837 274 D CB -0.260 40.611 40.800 0.118 0.000 0.981 274 D HN 0.292 nan 8.370 nan 0.000 0.475 275 R N 0.160 120.683 120.500 0.039 0.000 2.096 275 R HA -0.187 4.146 4.340 -0.012 0.000 0.240 275 R C 2.259 178.588 176.300 0.048 0.000 1.139 275 R CA 1.639 57.753 56.100 0.024 0.000 0.952 275 R CB -0.342 29.989 30.300 0.051 0.000 0.854 275 R HN 0.160 nan 8.270 nan 0.000 0.436 276 M N 0.660 120.322 119.600 0.103 0.000 2.159 276 M HA -0.130 4.343 4.480 -0.012 0.000 0.263 276 M C 1.651 177.865 176.300 -0.143 0.000 1.063 276 M CA 1.722 57.047 55.300 0.043 0.000 1.110 276 M CB -0.113 32.453 32.600 -0.057 0.000 1.374 276 M HN 0.109 nan 8.290 nan 0.000 0.411 277 L N -1.371 119.755 121.223 -0.161 0.000 2.068 277 L HA -0.095 4.237 4.340 -0.012 0.000 0.204 277 L C 2.343 179.150 176.870 -0.105 0.000 1.076 277 L CA 0.647 55.387 54.840 -0.168 0.000 0.753 277 L CB -0.841 41.110 42.059 -0.180 0.000 0.910 277 L HN 0.140 nan 8.230 nan 0.000 0.439 278 V N 0.413 120.278 119.914 -0.082 0.000 2.250 278 V HA -0.377 3.736 4.120 -0.012 0.000 0.253 278 V C 2.634 178.663 176.094 -0.108 0.000 1.065 278 V CA 2.031 64.285 62.300 -0.078 0.000 1.039 278 V CB -0.803 30.976 31.823 -0.074 0.000 0.647 278 V HN 0.469 nan 8.190 nan 0.000 0.446 279 R N -0.471 119.930 120.500 -0.165 0.000 2.152 279 R HA -0.059 4.274 4.340 -0.012 0.000 0.232 279 R C 2.135 178.315 176.300 -0.200 0.000 1.117 279 R CA 1.497 57.410 56.100 -0.312 0.000 0.981 279 R CB -0.420 29.578 30.300 -0.502 0.000 0.870 279 R HN 0.504 nan 8.270 nan 0.000 0.451 280 I N 0.366 120.858 120.570 -0.130 0.000 2.500 280 I HA -0.146 4.016 4.170 -0.012 0.000 0.252 280 I C 2.268 178.362 176.117 -0.038 0.000 1.142 280 I CA 0.731 61.980 61.300 -0.086 0.000 1.451 280 I CB -0.207 37.742 38.000 -0.084 0.000 1.093 280 I HN 0.061 nan 8.210 nan 0.000 0.430 281 R N 1.268 121.742 120.500 -0.044 0.000 2.090 281 R HA -0.091 4.241 4.340 -0.012 0.000 0.228 281 R C 1.833 178.112 176.300 -0.035 0.000 1.110 281 R CA 0.986 57.067 56.100 -0.033 0.000 0.973 281 R CB -0.481 29.795 30.300 -0.040 0.000 0.869 281 R HN 0.502 nan 8.270 nan 0.000 0.440 282 E N 0.531 120.716 120.200 -0.025 0.000 2.265 282 E HA -0.121 4.221 4.350 -0.012 0.000 0.196 282 E C 1.949 178.556 176.600 0.012 0.000 0.996 282 E CA 0.811 57.205 56.400 -0.010 0.000 0.832 282 E CB -0.109 29.639 29.700 0.081 0.000 0.756 282 E HN 0.345 nan 8.360 nan 0.000 0.491 283 M N 0.080 119.705 119.600 0.040 0.000 2.254 283 M HA -0.097 4.376 4.480 -0.012 0.000 0.265 283 M C 2.185 178.474 176.300 -0.017 0.000 1.066 283 M CA 1.265 56.576 55.300 0.018 0.000 1.123 283 M CB -0.185 32.419 32.600 0.007 0.000 1.388 283 M HN 0.022 nan 8.290 nan 0.000 0.425 284 R N 0.077 120.566 120.500 -0.018 0.000 2.073 284 R HA -0.081 4.252 4.340 -0.012 0.000 0.229 284 R C 2.029 178.314 176.300 -0.026 0.000 1.120 284 R CA 0.868 56.958 56.100 -0.017 0.000 0.967 284 R CB -0.170 30.124 30.300 -0.010 0.000 0.862 284 R HN 0.297 nan 8.270 nan 0.000 0.436 285 E N 0.455 120.625 120.200 -0.049 0.000 2.208 285 E HA -0.056 4.287 4.350 -0.012 0.000 0.193 285 E C 1.982 178.559 176.600 -0.038 0.000 0.988 285 E CA 0.822 57.183 56.400 -0.065 0.000 0.828 285 E CB -0.055 29.544 29.700 -0.169 0.000 0.763 285 E HN 0.144 nan 8.360 nan 0.000 0.478 286 S N 0.675 116.344 115.700 -0.052 0.000 2.344 286 S HA -0.121 4.342 4.470 -0.012 0.000 0.217 286 S C 2.237 176.813 174.600 -0.039 0.000 1.033 286 S CA 1.309 59.479 58.200 -0.050 0.000 1.017 286 S CB -0.335 62.821 63.200 -0.073 0.000 0.941 286 S HN 0.079 nan 8.310 nan 0.000 0.430 287 V N 2.317 122.210 119.914 -0.034 0.000 2.527 287 V HA -0.201 3.912 4.120 -0.012 0.000 0.255 287 V C 2.287 178.373 176.094 -0.013 0.000 1.081 287 V CA 1.516 63.799 62.300 -0.028 0.000 1.092 287 V CB -0.636 31.172 31.823 -0.024 0.000 0.673 287 V HN 0.319 nan 8.190 nan 0.000 0.470 288 K N -0.419 119.981 120.400 0.001 0.000 2.137 288 K HA 0.091 4.403 4.320 -0.012 0.000 0.202 288 K C 2.033 178.660 176.600 0.046 0.000 1.052 288 K CA 0.789 57.092 56.287 0.027 0.000 0.961 288 K CB -0.377 32.146 32.500 0.039 0.000 0.741 288 K HN 0.349 nan 8.250 nan 0.000 0.452 289 I N 2.075 122.654 120.570 0.015 0.000 2.163 289 I HA -0.261 3.902 4.170 -0.012 0.000 0.243 289 I C 2.307 178.401 176.117 -0.038 0.000 1.085 289 I CA 1.157 62.417 61.300 -0.067 0.000 1.347 289 I CB -1.162 36.680 38.000 -0.263 0.000 1.044 289 I HN -0.007 nan 8.210 nan 0.000 0.408 290 I N 1.043 121.591 120.570 -0.037 0.000 2.118 290 I HA -0.308 3.855 4.170 -0.012 0.000 0.241 290 I C 2.458 178.586 176.117 0.019 0.000 1.070 290 I CA 1.624 62.913 61.300 -0.018 0.000 1.327 290 I CB -1.172 36.806 38.000 -0.037 0.000 1.034 290 I HN 0.314 nan 8.210 nan 0.000 0.405 291 K N 0.364 120.776 120.400 0.019 0.000 2.097 291 K HA -0.224 4.089 4.320 -0.012 0.000 0.206 291 K C 2.187 178.819 176.600 0.054 0.000 1.049 291 K CA 1.282 57.582 56.287 0.022 0.000 0.933 291 K CB -0.200 32.308 32.500 0.013 0.000 0.717 291 K HN 0.379 nan 8.250 nan 0.000 0.442 292 Q N 0.342 120.201 119.800 0.099 0.000 2.046 292 Q HA -0.119 4.214 4.340 -0.012 0.000 0.200 292 Q C 2.046 178.151 176.000 0.175 0.000 0.975 292 Q CA 1.451 57.333 55.803 0.133 0.000 0.836 292 Q CB -0.040 28.829 28.738 0.218 0.000 0.896 292 Q HN 0.345 nan 8.270 nan 0.000 0.428 293 A N 0.583 123.583 122.820 0.300 0.000 1.929 293 A HA -0.117 4.195 4.320 -0.012 0.000 0.216 293 A C 1.976 179.647 177.584 0.146 0.000 1.176 293 A CA 0.706 52.927 52.037 0.308 0.000 0.628 293 A CB -0.662 18.511 19.000 0.288 0.000 0.816 293 A HN 0.502 nan 8.150 nan 0.000 0.444 294 L N -0.459 120.823 121.223 0.098 0.000 2.261 294 L HA -0.216 4.117 4.340 -0.012 0.000 0.216 294 L C 2.363 179.258 176.870 0.042 0.000 1.114 294 L CA 1.564 56.440 54.840 0.059 0.000 0.777 294 L CB -0.237 41.836 42.059 0.023 0.000 0.910 294 L HN 0.530 nan 8.230 nan 0.000 0.440 295 E N 0.076 120.300 120.200 0.039 0.000 2.028 295 E HA -0.187 4.156 4.350 -0.012 0.000 0.190 295 E C 1.352 177.963 176.600 0.018 0.000 0.984 295 E CA 0.911 57.322 56.400 0.019 0.000 0.800 295 E CB -0.034 29.671 29.700 0.008 0.000 0.758 295 E HN 0.535 nan 8.360 nan 0.000 0.448 296 R N 1.166 121.679 120.500 0.022 0.000 3.441 296 R HA 0.095 4.428 4.340 -0.012 0.000 0.225 296 R C -0.307 176.013 176.300 0.033 0.000 1.756 296 R CA 0.013 56.122 56.100 0.014 0.000 1.504 296 R CB -0.286 30.010 30.300 -0.007 0.000 1.183 296 R HN -0.043 nan 8.270 nan 0.000 0.567 297 L N 1.946 123.191 121.223 0.037 0.000 2.287 297 L HA 0.277 4.610 4.340 -0.012 0.000 0.280 297 L C -0.323 176.566 176.870 0.032 0.000 1.055 297 L CA -0.629 54.238 54.840 0.045 0.000 0.863 297 L CB 0.829 42.922 42.059 0.057 0.000 1.245 297 L HN 0.295 nan 8.230 nan 0.000 0.432 298 E N 5.820 126.037 120.200 0.028 0.000 2.207 298 E HA 0.525 4.868 4.350 -0.012 0.000 0.270 298 E C -2.363 174.252 176.600 0.024 0.000 0.927 298 E CA -2.060 54.353 56.400 0.020 0.000 0.799 298 E CB 1.570 31.278 29.700 0.013 0.000 1.172 298 E HN 0.324 nan 8.360 nan 0.000 0.404 299 P HA 0.154 nan 4.420 nan 0.000 0.266 299 P C -0.216 177.095 177.300 0.018 0.000 1.193 299 P CA 0.152 63.264 63.100 0.021 0.000 0.770 299 P CB 0.864 32.574 31.700 0.015 0.000 0.836 300 G N 1.719 110.530 108.800 0.019 0.000 2.356 300 G HA2 0.366 4.319 3.960 -0.012 0.000 0.281 300 G HA3 0.366 4.319 3.960 -0.012 0.000 0.281 300 G C -3.117 171.793 174.900 0.016 0.000 1.246 300 G CA -0.670 44.440 45.100 0.015 0.000 0.889 300 G HN 0.539 nan 8.290 nan 0.000 0.486 301 P HA 0.475 nan 4.420 nan 0.000 0.277 301 P C 0.474 177.783 177.300 0.015 0.000 1.271 301 P CA 0.467 63.574 63.100 0.012 0.000 0.795 301 P CB 1.730 33.434 31.700 0.006 0.000 1.101 302 V N -3.385 116.534 119.914 0.009 0.000 3.382 302 V HA 0.346 4.459 4.120 -0.012 0.000 0.296 302 V C 0.373 176.461 176.094 -0.011 0.000 1.529 302 V CA -0.159 62.145 62.300 0.006 0.000 1.048 302 V CB -0.431 31.397 31.823 0.008 0.000 0.878 302 V HN 0.723 nan 8.190 nan 0.000 0.442 303 R N -0.476 120.017 120.500 -0.012 0.000 2.710 303 R HA 0.497 4.830 4.340 -0.012 0.000 0.270 303 R C -1.631 174.657 176.300 -0.021 0.000 1.021 303 R CA -0.639 55.449 56.100 -0.020 0.000 0.889 303 R CB 1.084 31.369 30.300 -0.026 0.000 1.243 303 R HN 0.041 nan 8.270 nan 0.000 0.464 304 D N 3.180 123.562 120.400 -0.030 0.000 2.389 304 D HA 0.061 4.694 4.640 -0.012 0.000 0.263 304 D C -1.210 175.068 176.300 -0.037 0.000 1.255 304 D CA -1.898 52.080 54.000 -0.036 0.000 0.914 304 D CB 1.038 41.806 40.800 -0.053 0.000 1.116 304 D HN 0.316 nan 8.370 nan 0.000 0.502 305 P HA -0.131 nan 4.420 nan 0.000 0.236 305 P C 0.176 177.448 177.300 -0.046 0.000 1.172 305 P CA -0.009 63.072 63.100 -0.033 0.000 0.759 305 P CB -0.072 31.613 31.700 -0.025 0.000 0.843 306 N N 1.781 120.451 118.700 -0.049 0.000 2.414 306 N HA -0.030 4.703 4.740 -0.012 0.000 0.268 306 N C -1.491 173.993 175.510 -0.043 0.000 1.286 306 N CA -1.201 51.817 53.050 -0.053 0.000 0.896 306 N CB 0.685 39.135 38.487 -0.063 0.000 1.093 306 N HN -0.050 nan 8.380 nan 0.000 0.480 307 P HA -0.118 nan 4.420 nan 0.000 0.218 307 P C 1.091 178.466 177.300 0.126 0.000 1.148 307 P CA 1.121 64.175 63.100 -0.076 0.000 0.822 307 P CB 0.348 31.871 31.700 -0.296 0.000 0.784 308 Q N -0.973 118.903 119.800 0.126 0.000 2.119 308 Q HA -0.028 4.305 4.340 -0.012 0.000 0.201 308 Q C 2.099 178.175 176.000 0.126 0.000 0.972 308 Q CA 1.209 57.122 55.803 0.183 0.000 0.847 308 Q CB -0.358 28.426 28.738 0.077 0.000 0.903 308 Q HN 0.397 nan 8.270 nan 0.000 0.433 309 I N -0.736 119.836 120.570 0.003 0.000 3.265 309 I HA 0.018 4.181 4.170 -0.012 0.000 0.282 309 I C 0.364 176.565 176.117 0.140 0.000 1.207 309 I CA 0.479 61.695 61.300 -0.140 0.000 1.449 309 I CB 0.616 38.444 38.000 -0.286 0.000 1.121 309 I HN -0.130 nan 8.210 nan 0.000 0.442 310 T N 3.661 118.265 114.554 0.084 0.000 2.841 310 T HA 0.335 4.678 4.350 -0.012 0.000 0.285 310 T C -2.522 172.061 174.700 -0.195 0.000 0.991 310 T CA -1.177 60.918 62.100 -0.009 0.000 0.966 310 T CB 2.191 71.041 68.868 -0.030 0.000 0.962 310 T HN -0.094 nan 8.240 nan 0.000 0.438 311 P HA 0.165 nan 4.420 nan 0.000 0.267 311 P C -2.515 174.685 177.300 -0.167 0.000 1.200 311 P CA -1.171 61.576 63.100 -0.588 0.000 0.772 311 P CB -0.425 30.770 31.700 -0.842 0.000 0.855 312 P HA 0.105 nan 4.420 nan 0.000 0.269 312 P C -2.159 175.161 177.300 0.034 0.000 1.217 312 P CA -1.025 62.075 63.100 -0.000 0.000 0.783 312 P CB -1.214 30.508 31.700 0.037 0.000 0.898 313 P HA 0.054 nan 4.420 nan 0.000 0.265 313 P C 0.877 178.217 177.300 0.067 0.000 1.187 313 P CA 0.075 63.227 63.100 0.086 0.000 0.766 313 P CB 0.664 32.459 31.700 0.159 0.000 0.820 314 R N 2.064 122.648 120.500 0.139 0.000 2.096 314 R HA -0.170 4.162 4.340 -0.012 0.000 0.235 314 R C 2.466 178.807 176.300 0.069 0.000 1.127 314 R CA 1.642 57.812 56.100 0.115 0.000 0.968 314 R CB -0.772 29.606 30.300 0.130 0.000 0.861 314 R HN 0.662 nan 8.270 nan 0.000 0.440 315 H N -0.238 118.849 119.070 0.029 0.000 2.495 315 H HA -0.036 4.500 4.556 -0.034 0.000 0.287 315 H C 1.115 176.451 175.328 0.012 0.000 1.033 315 H CA 1.207 57.265 56.048 0.018 0.000 1.307 315 H CB -0.050 29.721 29.762 0.016 0.000 1.401 315 H HN 0.280 nan 8.280 nan 0.000 0.555 316 L N -1.219 119.591 121.223 -0.689 0.000 2.628 316 L HA 0.225 4.558 4.340 -0.012 0.000 0.229 316 L C 1.579 178.334 176.870 -0.192 0.000 1.137 316 L CA 0.022 54.587 54.840 -0.458 0.000 0.909 316 L CB -0.595 41.145 42.059 -0.531 0.000 1.137 316 L HN -0.011 nan 8.230 nan 0.000 0.470 317 L N 1.498 122.637 121.223 -0.139 0.000 2.549 317 L HA -0.045 4.288 4.340 -0.012 0.000 0.229 317 L C 2.080 178.912 176.870 -0.065 0.000 1.158 317 L CA 1.279 56.066 54.840 -0.088 0.000 0.842 317 L CB -0.817 41.172 42.059 -0.116 0.000 0.952 317 L HN 0.768 nan 8.230 nan 0.000 0.452 318 E N -3.838 116.328 120.200 -0.058 0.000 2.496 318 E HA 0.107 4.449 4.350 -0.012 0.000 0.200 318 E C 0.712 177.297 176.600 -0.024 0.000 1.016 318 E CA 0.360 56.742 56.400 -0.030 0.000 0.962 318 E CB 0.241 29.934 29.700 -0.012 0.000 1.071 318 E HN 0.169 nan 8.360 nan 0.000 0.457 319 T N -0.894 113.639 114.554 -0.036 0.000 3.608 319 T HA 0.034 4.377 4.350 -0.012 0.000 0.293 319 T C 0.043 174.729 174.700 -0.023 0.000 0.933 319 T CA 0.143 62.227 62.100 -0.026 0.000 1.081 319 T CB 0.638 69.489 68.868 -0.028 0.000 1.166 319 T HN 0.108 nan 8.240 nan 0.000 0.500 320 S N 1.806 117.486 115.700 -0.033 0.000 2.452 320 S HA 0.371 4.834 4.470 -0.012 0.000 0.284 320 S C 1.178 175.784 174.600 0.010 0.000 1.171 320 S CA -0.447 57.743 58.200 -0.016 0.000 1.064 320 S CB 0.984 64.165 63.200 -0.031 0.000 0.967 320 S HN 0.290 nan 8.310 nan 0.000 0.484 321 M N 4.965 124.576 119.600 0.019 0.000 2.159 321 M HA -0.013 4.460 4.480 -0.012 0.000 0.263 321 M C 1.436 177.781 176.300 0.075 0.000 1.063 321 M CA 1.972 57.293 55.300 0.035 0.000 1.110 321 M CB -0.648 31.967 32.600 0.024 0.000 1.374 321 M HN 0.776 nan 8.290 nan 0.000 0.411 322 E N 0.273 120.523 120.200 0.083 0.000 2.051 322 E HA -0.085 4.258 4.350 -0.012 0.000 0.192 322 E C 2.064 178.796 176.600 0.219 0.000 0.991 322 E CA 1.706 58.204 56.400 0.164 0.000 0.799 322 E CB -0.699 29.047 29.700 0.078 0.000 0.748 322 E HN 0.627 nan 8.360 nan 0.000 0.449 323 A N 0.633 123.512 122.820 0.099 0.000 1.859 323 A HA -0.226 4.087 4.320 -0.012 0.000 0.217 323 A C 2.518 180.227 177.584 0.208 0.000 1.198 323 A CA 1.915 54.018 52.037 0.110 0.000 0.629 323 A CB -1.083 17.927 19.000 0.017 0.000 0.830 323 A HN 0.141 nan 8.150 nan 0.000 0.446 324 V N 0.525 120.526 119.914 0.145 0.000 2.252 324 V HA -0.344 3.769 4.120 -0.012 0.000 0.249 324 V C 2.468 178.712 176.094 0.250 0.000 1.056 324 V CA 2.270 64.669 62.300 0.166 0.000 1.022 324 V CB -0.843 31.031 31.823 0.085 0.000 0.641 324 V HN 0.583 nan 8.190 nan 0.000 0.445 325 I N -1.297 119.384 120.570 0.185 0.000 2.118 325 I HA -0.347 3.816 4.170 -0.012 0.000 0.241 325 I C 2.473 178.706 176.117 0.193 0.000 1.070 325 I CA 2.326 63.712 61.300 0.143 0.000 1.327 325 I CB -0.581 37.463 38.000 0.073 0.000 1.034 325 I HN 0.292 nan 8.210 nan 0.000 0.405 326 Y N 0.018 120.407 120.300 0.150 0.000 2.128 326 Y HA -0.331 4.232 4.550 0.022 0.000 0.284 326 Y C 2.931 178.958 175.900 0.211 0.000 1.154 326 Y CA 2.194 60.386 58.100 0.153 0.000 1.149 326 Y CB -0.589 37.928 38.460 0.096 0.000 0.976 326 Y HN 0.282 nan 8.280 nan 0.000 0.505 327 H N -0.478 118.764 119.070 0.287 0.000 2.321 327 H HA -0.241 4.306 4.556 -0.017 0.000 0.300 327 H C 2.215 177.741 175.328 0.329 0.000 1.087 327 H CA 1.992 58.194 56.048 0.257 0.000 1.319 327 H CB -0.828 29.077 29.762 0.239 0.000 1.379 327 H HN 0.441 nan 8.280 nan 0.000 0.501 328 F N 1.484 121.685 119.950 0.418 0.000 2.102 328 F HA -0.161 4.357 4.527 -0.016 0.000 0.298 328 F C 2.586 178.484 175.800 0.164 0.000 1.105 328 F CA 1.900 60.087 58.000 0.312 0.000 1.239 328 F CB -0.085 39.033 39.000 0.197 0.000 0.991 328 F HN 0.058 nan 8.300 nan 0.000 0.474 329 K N -0.129 120.533 120.400 0.437 0.000 2.057 329 K HA -0.207 4.105 4.320 -0.012 0.000 0.206 329 K C 2.342 178.993 176.600 0.085 0.000 1.050 329 K CA 1.617 58.057 56.287 0.254 0.000 0.935 329 K CB -0.920 31.639 32.500 0.099 0.000 0.715 329 K HN 0.432 nan 8.250 nan 0.000 0.439 330 H N -1.109 117.933 119.070 -0.046 0.000 2.290 330 H HA -0.166 4.386 4.556 -0.007 0.000 0.298 330 H C 1.134 176.284 175.328 -0.297 0.000 1.087 330 H CA 2.110 58.041 56.048 -0.194 0.000 1.291 330 H CB 0.057 29.623 29.762 -0.325 0.000 1.369 330 H HN 0.236 nan 8.280 nan 0.000 0.492 331 Y N 0.732 120.993 120.300 -0.066 0.000 2.546 331 Y HA -0.062 4.481 4.550 -0.012 0.000 0.287 331 Y C 2.552 178.331 175.900 -0.201 0.000 1.158 331 Y CA 1.085 59.096 58.100 -0.149 0.000 1.307 331 Y CB 0.032 38.369 38.460 -0.204 0.000 1.036 331 Y HN 0.361 nan 8.280 nan 0.000 0.532 332 T N -2.302 112.199 114.554 -0.088 0.000 3.207 332 T HA -0.020 4.323 4.350 -0.012 0.000 0.229 332 T C 0.752 175.401 174.700 -0.085 0.000 0.999 332 T CA -0.178 61.849 62.100 -0.122 0.000 1.386 332 T CB -0.460 68.299 68.868 -0.182 0.000 1.130 332 T HN 0.126 nan 8.240 nan 0.000 0.435 333 E N 2.151 122.322 120.200 -0.048 0.000 2.167 333 E HA 0.432 4.775 4.350 -0.012 0.000 0.284 333 E C 0.721 177.264 176.600 -0.095 0.000 1.016 333 E CA -0.593 55.785 56.400 -0.038 0.000 0.817 333 E CB 0.916 30.646 29.700 0.051 0.000 1.080 333 E HN 0.554 nan 8.360 nan 0.000 0.397 334 G N 3.579 112.256 108.800 -0.205 0.000 2.394 334 G HA2 0.059 4.012 3.960 -0.012 0.000 0.256 334 G HA3 0.059 4.012 3.960 -0.012 0.000 0.256 334 G C -0.099 174.675 174.900 -0.209 0.000 1.504 334 G CA 0.016 44.858 45.100 -0.430 0.000 1.051 334 G HN 0.585 nan 8.290 nan 0.000 0.550 335 F N -2.719 117.229 119.950 -0.004 0.000 2.509 335 F HA 0.635 5.154 4.527 -0.013 0.000 0.334 335 F C -0.014 175.955 175.800 0.282 0.000 1.060 335 F CA -2.125 55.958 58.000 0.139 0.000 0.997 335 F CB 0.625 39.632 39.000 0.010 0.000 1.271 335 F HN 0.383 nan 8.300 nan 0.000 0.488 336 H N 0.566 119.815 119.070 0.299 0.000 2.685 336 H HA 0.364 4.913 4.556 -0.012 0.000 0.307 336 H C -2.494 172.882 175.328 0.081 0.000 1.017 336 H CA -1.829 54.330 56.048 0.185 0.000 1.237 336 H CB 1.334 31.155 29.762 0.100 0.000 1.409 336 H HN 0.314 nan 8.280 nan 0.000 0.488 337 P HA 0.136 nan 4.420 nan 0.000 0.276 337 P C -2.518 174.778 177.300 -0.007 0.000 1.244 337 P CA -1.524 61.539 63.100 -0.061 0.000 0.801 337 P CB 0.361 31.913 31.700 -0.248 0.000 1.006 338 P HA 0.166 nan 4.420 nan 0.000 0.274 338 P C -0.635 176.652 177.300 -0.022 0.000 1.237 338 P CA -0.292 62.795 63.100 -0.022 0.000 0.793 338 P CB 0.423 32.097 31.700 -0.042 0.000 0.977 339 K N 1.203 121.593 120.400 -0.017 0.000 2.436 339 K HA 0.474 4.786 4.320 -0.012 0.000 0.282 339 K C 0.544 177.120 176.600 -0.040 0.000 1.044 339 K CA 0.545 56.814 56.287 -0.030 0.000 1.028 339 K CB -0.401 32.077 32.500 -0.036 0.000 0.919 339 K HN 0.768 nan 8.250 nan 0.000 0.474 340 G N 2.413 111.186 108.800 -0.045 0.000 2.325 340 G HA2 0.131 4.084 3.960 -0.012 0.000 0.297 340 G HA3 0.131 4.084 3.960 -0.012 0.000 0.297 340 G C -1.739 173.120 174.900 -0.069 0.000 1.448 340 G CA -0.904 44.163 45.100 -0.054 0.000 0.838 340 G HN 0.478 nan 8.290 nan 0.000 0.579 341 E N -1.012 119.132 120.200 -0.092 0.000 2.222 341 E HA 0.682 5.025 4.350 -0.012 0.000 0.267 341 E C -1.120 175.350 176.600 -0.217 0.000 0.884 341 E CA -0.938 55.352 56.400 -0.183 0.000 0.764 341 E CB 3.236 32.829 29.700 -0.178 0.000 1.169 341 E HN 0.415 nan 8.360 nan 0.000 0.413 342 V N 3.037 122.773 119.914 -0.297 0.000 3.114 342 V HA 0.561 4.674 4.120 -0.012 0.000 0.308 342 V C -2.072 173.947 176.094 -0.124 0.000 1.168 342 V CA -0.650 61.547 62.300 -0.173 0.000 1.015 342 V CB 2.146 33.894 31.823 -0.125 0.000 1.050 342 V HN 0.735 nan 8.190 nan 0.000 0.433 343 Y N 4.334 124.561 120.300 -0.121 0.000 2.313 343 Y HA 0.623 5.166 4.550 -0.011 0.000 0.320 343 Y C -1.059 174.842 175.900 0.001 0.000 1.171 343 Y CA -0.628 57.465 58.100 -0.011 0.000 1.093 343 Y CB 1.904 40.421 38.460 0.094 0.000 1.224 343 Y HN 0.608 nan 8.280 nan 0.000 0.421 344 V N 5.684 125.381 119.914 -0.362 0.000 2.444 344 V HA 0.812 4.925 4.120 -0.012 0.000 0.294 344 V C -2.995 172.845 176.094 -0.423 0.000 1.022 344 V CA -2.233 59.924 62.300 -0.238 0.000 0.850 344 V CB 1.726 33.468 31.823 -0.135 0.000 0.992 344 V HN 0.628 nan 8.190 nan 0.000 0.426 345 P HA 0.385 nan 4.420 nan 0.000 0.286 345 P C -0.465 176.919 177.300 0.140 0.000 1.269 345 P CA 0.250 63.379 63.100 0.049 0.000 0.787 345 P CB 1.806 33.736 31.700 0.383 0.000 0.920 346 T N 0.851 115.441 114.554 0.061 0.000 2.907 346 T HA 0.407 4.749 4.350 -0.012 0.000 0.290 346 T C -1.240 173.584 174.700 0.208 0.000 1.066 346 T CA -0.533 61.615 62.100 0.081 0.000 1.012 346 T CB 1.542 70.168 68.868 -0.403 0.000 1.184 346 T HN 0.348 nan 8.240 nan 0.000 0.522 347 E N 1.268 121.678 120.200 0.350 0.000 2.129 347 E HA 0.562 4.905 4.350 -0.012 0.000 0.268 347 E C -0.332 176.405 176.600 0.230 0.000 0.900 347 E CA -0.584 55.955 56.400 0.231 0.000 0.755 347 E CB 1.029 30.861 29.700 0.219 0.000 1.117 347 E HN 0.677 nan 8.360 nan 0.000 0.410 348 S N 2.723 118.515 115.700 0.153 0.000 2.748 348 S HA 0.660 5.123 4.470 -0.012 0.000 0.299 348 S C 0.828 175.496 174.600 0.115 0.000 1.119 348 S CA -0.311 58.033 58.200 0.239 0.000 0.997 348 S CB 1.287 64.583 63.200 0.160 0.000 1.223 348 S HN 0.563 nan 8.310 nan 0.000 0.541 349 A N -0.417 122.452 122.820 0.082 0.000 2.265 349 A HA 0.351 4.664 4.320 -0.012 0.000 0.213 349 A C 1.377 178.992 177.584 0.051 0.000 1.255 349 A CA -0.031 51.986 52.037 -0.034 0.000 0.862 349 A CB -0.791 18.084 19.000 -0.207 0.000 0.852 349 A HN 0.757 nan 8.150 nan 0.000 0.484 350 R N -2.195 118.327 120.500 0.036 0.000 2.468 350 R HA 0.338 4.671 4.340 -0.012 0.000 0.352 350 R C 0.641 176.948 176.300 0.012 0.000 0.858 350 R CA 0.433 56.536 56.100 0.006 0.000 1.108 350 R CB 0.834 31.141 30.300 0.012 0.000 1.741 350 R HN 0.697 nan 8.270 nan 0.000 0.504 351 G N 1.166 109.978 108.800 0.021 0.000 2.384 351 G HA2 -0.221 3.732 3.960 -0.012 0.000 0.204 351 G HA3 -0.221 3.732 3.960 -0.012 0.000 0.204 351 G C -1.228 173.696 174.900 0.042 0.000 1.237 351 G CA -0.710 44.404 45.100 0.024 0.000 1.060 351 G HN 0.151 nan 8.290 nan 0.000 0.514 352 E N -0.428 119.818 120.200 0.076 0.000 2.384 352 E HA 0.437 4.780 4.350 -0.012 0.000 0.266 352 E C -0.804 175.844 176.600 0.080 0.000 1.012 352 E CA -0.207 56.264 56.400 0.118 0.000 0.901 352 E CB 0.677 30.507 29.700 0.218 0.000 0.967 352 E HN 0.846 nan 8.360 nan 0.000 0.435 353 L N 3.271 124.521 121.223 0.045 0.000 2.482 353 L HA 0.741 5.074 4.340 -0.012 0.000 0.263 353 L C -1.032 175.781 176.870 -0.095 0.000 0.957 353 L CA 0.034 54.834 54.840 -0.066 0.000 0.836 353 L CB 2.182 44.139 42.059 -0.171 0.000 1.324 353 L HN 0.548 nan 8.230 nan 0.000 0.406 354 G N 2.345 111.040 108.800 -0.174 0.000 2.443 354 G HA2 0.359 4.312 3.960 -0.012 0.000 0.303 354 G HA3 0.359 4.312 3.960 -0.012 0.000 0.303 354 G C -2.298 172.431 174.900 -0.285 0.000 1.613 354 G CA -0.636 44.286 45.100 -0.297 0.000 0.879 354 G HN 0.377 nan 8.290 nan 0.000 0.632 355 Y N 0.369 120.579 120.300 -0.150 0.000 2.308 355 Y HA 0.478 5.021 4.550 -0.010 0.000 0.329 355 Y C -0.047 175.929 175.900 0.127 0.000 1.111 355 Y CA -0.357 57.783 58.100 0.067 0.000 1.179 355 Y CB 1.720 40.275 38.460 0.158 0.000 1.201 355 Y HN 0.574 nan 8.280 nan 0.000 0.483 356 Y N 4.930 125.408 120.300 0.297 0.000 2.700 356 Y HA 0.508 5.052 4.550 -0.011 0.000 0.333 356 Y C -0.898 175.146 175.900 0.241 0.000 1.036 356 Y CA -0.740 57.550 58.100 0.317 0.000 1.287 356 Y CB -0.136 38.504 38.460 0.300 0.000 1.132 356 Y HN 0.486 nan 8.280 nan 0.000 0.510 357 I N 6.432 127.025 120.570 0.038 0.000 2.304 357 I HA 0.229 4.392 4.170 -0.012 0.000 0.291 357 I C -0.697 175.411 176.117 -0.015 0.000 1.018 357 I CA -0.787 60.570 61.300 0.095 0.000 1.260 357 I CB 1.231 39.302 38.000 0.118 0.000 1.390 357 I HN 0.224 nan 8.210 nan 0.000 0.475 358 V N 5.808 125.787 119.914 0.109 0.000 2.348 358 V HA 0.197 4.310 4.120 -0.012 0.000 0.270 358 V C 0.360 176.545 176.094 0.151 0.000 1.037 358 V CA -0.132 62.234 62.300 0.109 0.000 0.872 358 V CB 1.273 33.240 31.823 0.240 0.000 1.002 358 V HN 0.782 nan 8.190 nan 0.000 0.464 359 S N 3.041 118.789 115.700 0.081 0.000 2.541 359 S HA 0.360 4.823 4.470 -0.012 0.000 0.283 359 S C 0.455 175.077 174.600 0.038 0.000 1.196 359 S CA -0.647 57.618 58.200 0.109 0.000 1.062 359 S CB 1.006 64.245 63.200 0.065 0.000 1.009 359 S HN 0.899 nan 8.310 nan 0.000 0.502 360 D N 2.178 122.611 120.400 0.054 0.000 2.479 360 D HA 0.209 4.842 4.640 -0.012 0.000 0.218 360 D C 0.955 177.262 176.300 0.013 0.000 1.177 360 D CA 0.323 54.305 54.000 -0.030 0.000 0.830 360 D CB -0.344 40.410 40.800 -0.077 0.000 1.014 360 D HN 0.915 nan 8.370 nan 0.000 0.503 361 G N -0.482 108.348 108.800 0.050 0.000 2.171 361 G HA2 -0.032 3.921 3.960 -0.012 0.000 0.238 361 G HA3 -0.032 3.921 3.960 -0.012 0.000 0.238 361 G C 0.455 175.414 174.900 0.099 0.000 1.039 361 G CA -0.121 45.030 45.100 0.086 0.000 0.759 361 G HN 0.800 nan 8.290 nan 0.000 0.501 362 G N -1.597 107.196 108.800 -0.013 0.000 2.932 362 G HA2 0.617 4.570 3.960 -0.012 0.000 0.283 362 G HA3 0.617 4.570 3.960 -0.012 0.000 0.283 362 G C 0.892 175.461 174.900 -0.552 0.000 1.336 362 G CA 0.851 45.798 45.100 -0.255 0.000 1.056 362 G HN 0.673 nan 8.290 nan 0.000 0.522 363 S N -1.242 114.077 115.700 -0.635 0.000 2.489 363 S HA 0.205 4.668 4.470 -0.012 0.000 0.228 363 S C 0.871 175.274 174.600 -0.329 0.000 0.995 363 S CA 0.651 58.567 58.200 -0.473 0.000 0.934 363 S CB -0.407 62.618 63.200 -0.292 0.000 0.771 363 S HN 0.370 nan 8.310 nan 0.000 0.522 364 M N 1.708 121.096 119.600 -0.353 0.000 2.572 364 M HA 0.444 4.916 4.480 -0.012 0.000 0.299 364 M C -2.806 173.212 176.300 -0.471 0.000 1.205 364 M CA -2.327 52.649 55.300 -0.540 0.000 0.876 364 M CB 2.217 34.591 32.600 -0.377 0.000 1.728 364 M HN -0.212 nan 8.290 nan 0.000 0.458 365 P HA 0.002 nan 4.420 nan 0.000 0.276 365 P C -0.483 176.782 177.300 -0.059 0.000 1.243 365 P CA 0.098 63.092 63.100 -0.176 0.000 0.768 365 P CB 0.571 32.199 31.700 -0.120 0.000 0.856 366 Y N 4.695 124.969 120.300 -0.043 0.000 2.242 366 Y HA -0.066 4.477 4.550 -0.013 0.000 0.291 366 Y C 1.284 177.171 175.900 -0.020 0.000 1.137 366 Y CA 1.336 59.407 58.100 -0.047 0.000 1.181 366 Y CB 0.449 38.904 38.460 -0.009 0.000 0.989 366 Y HN 0.326 nan 8.280 nan 0.000 0.527 367 R N -0.394 120.193 120.500 0.144 0.000 2.626 367 R HA 0.529 4.861 4.340 -0.012 0.000 0.274 367 R C -2.347 174.058 176.300 0.174 0.000 1.031 367 R CA -0.599 55.565 56.100 0.107 0.000 0.898 367 R CB 1.854 32.274 30.300 0.200 0.000 1.222 367 R HN -0.172 nan 8.270 nan 0.000 0.455 368 V N 4.829 124.836 119.914 0.155 0.000 2.380 368 V HA 0.294 4.407 4.120 -0.012 0.000 0.268 368 V C -0.509 175.727 176.094 0.237 0.000 1.008 368 V CA -0.794 61.650 62.300 0.239 0.000 0.823 368 V CB 1.151 33.101 31.823 0.211 0.000 1.053 368 V HN 0.537 nan 8.190 nan 0.000 0.446 369 K N 3.628 124.190 120.400 0.271 0.000 2.285 369 K HA 0.434 4.747 4.320 -0.012 0.000 0.286 369 K C -0.721 175.951 176.600 0.121 0.000 1.072 369 K CA -0.179 56.209 56.287 0.169 0.000 0.913 369 K CB 1.483 34.054 32.500 0.118 0.000 1.067 369 K HN 0.415 nan 8.250 nan 0.000 0.479 370 V N 5.640 125.530 119.914 -0.039 0.000 2.383 370 V HA 0.299 4.412 4.120 -0.012 0.000 0.275 370 V C 0.881 176.872 176.094 -0.172 0.000 1.036 370 V CA -0.766 61.345 62.300 -0.315 0.000 0.889 370 V CB 1.005 32.599 31.823 -0.383 0.000 0.985 370 V HN 0.600 nan 8.190 nan 0.000 0.459 371 R N 4.225 124.652 120.500 -0.122 0.000 2.309 371 R HA 0.386 4.719 4.340 -0.012 0.000 0.331 371 R C 0.202 176.493 176.300 -0.016 0.000 1.116 371 R CA -0.198 55.906 56.100 0.006 0.000 0.970 371 R CB 0.209 30.597 30.300 0.147 0.000 1.024 371 R HN 0.863 nan 8.270 nan 0.000 0.472 372 A N 7.493 130.320 122.820 0.011 0.000 2.395 372 A HA 0.250 4.562 4.320 -0.012 0.000 0.286 372 A C -1.528 176.126 177.584 0.117 0.000 1.193 372 A CA -1.452 50.623 52.037 0.063 0.000 0.852 372 A CB 0.532 19.576 19.000 0.073 0.000 1.118 372 A HN 0.648 nan 8.150 nan 0.000 0.524 373 P HA -0.144 nan 4.420 nan 0.000 0.215 373 P C 1.288 178.643 177.300 0.092 0.000 1.153 373 P CA 1.588 64.734 63.100 0.077 0.000 0.853 373 P CB 0.099 31.823 31.700 0.039 0.000 0.788 374 S N -1.222 114.536 115.700 0.097 0.000 2.474 374 S HA -0.071 4.391 4.470 -0.012 0.000 0.235 374 S C 1.544 176.230 174.600 0.144 0.000 0.997 374 S CA 0.508 58.765 58.200 0.096 0.000 0.949 374 S CB -0.975 62.273 63.200 0.080 0.000 0.766 374 S HN 0.123 nan 8.310 nan 0.000 0.517 375 F N 2.619 122.586 119.950 0.027 0.000 2.179 375 F HA -0.031 4.489 4.527 -0.012 0.000 0.292 375 F C 2.166 177.981 175.800 0.025 0.000 1.089 375 F CA 0.997 59.015 58.000 0.030 0.000 1.295 375 F CB -0.419 38.598 39.000 0.030 0.000 1.041 375 F HN 0.076 nan 8.300 nan 0.000 0.487 376 V N -0.882 119.096 119.914 0.105 0.000 2.427 376 V HA -0.207 3.906 4.120 -0.012 0.000 0.248 376 V C 1.954 178.021 176.094 -0.046 0.000 1.051 376 V CA 2.073 64.365 62.300 -0.012 0.000 1.048 376 V CB -1.435 30.438 31.823 0.084 0.000 0.666 376 V HN 0.275 nan 8.190 nan 0.000 0.456 377 N N 0.570 119.270 118.700 0.000 0.000 2.258 377 N HA -0.140 4.593 4.740 -0.012 0.000 0.187 377 N C 1.349 176.841 175.510 -0.031 0.000 1.012 377 N CA 1.541 54.586 53.050 -0.007 0.000 0.870 377 N CB -0.481 38.013 38.487 0.011 0.000 0.977 377 N HN 0.504 nan 8.380 nan 0.000 0.434 378 L N 0.613 121.797 121.223 -0.066 0.000 2.529 378 L HA 0.105 4.438 4.340 -0.012 0.000 0.223 378 L C 1.605 178.419 176.870 -0.092 0.000 1.113 378 L CA 0.678 55.477 54.840 -0.069 0.000 0.861 378 L CB -0.066 41.945 42.059 -0.080 0.000 1.012 378 L HN 0.167 nan 8.230 nan 0.000 0.461 379 Q N -1.547 118.180 119.800 -0.122 0.000 2.297 379 Q HA -0.008 4.325 4.340 -0.012 0.000 0.204 379 Q C 0.886 176.858 176.000 -0.046 0.000 0.962 379 Q CA 1.040 56.781 55.803 -0.104 0.000 0.879 379 Q CB -0.102 28.565 28.738 -0.118 0.000 0.947 379 Q HN 0.383 nan 8.270 nan 0.000 0.462 380 S N 0.770 116.448 115.700 -0.036 0.000 2.699 380 S HA 0.151 4.613 4.470 -0.012 0.000 0.251 380 S C 0.652 175.269 174.600 0.030 0.000 1.179 380 S CA -0.060 58.135 58.200 -0.009 0.000 1.200 380 S CB 0.176 63.355 63.200 -0.034 0.000 0.848 380 S HN 0.214 nan 8.310 nan 0.000 0.472 381 L N 0.755 121.996 121.223 0.030 0.000 2.730 381 L HA 0.388 4.721 4.340 -0.012 0.000 0.236 381 L C -1.792 175.106 176.870 0.047 0.000 1.061 381 L CA 0.232 55.095 54.840 0.039 0.000 0.898 381 L CB -0.206 41.863 42.059 0.016 0.000 1.270 381 L HN 0.012 nan 8.230 nan 0.000 0.500 382 P HA -0.205 nan 4.420 nan 0.000 0.214 382 P C 1.108 178.450 177.300 0.071 0.000 1.163 382 P CA 1.559 64.680 63.100 0.034 0.000 0.883 382 P CB -0.187 31.524 31.700 0.019 0.000 0.788 383 Y N 0.801 121.091 120.300 -0.018 0.000 2.145 383 Y HA -0.183 4.360 4.550 -0.012 0.000 0.286 383 Y C 2.336 178.233 175.900 -0.005 0.000 1.145 383 Y CA 1.328 59.422 58.100 -0.011 0.000 1.148 383 Y CB -1.224 37.230 38.460 -0.011 0.000 0.981 383 Y HN -0.137 nan 8.280 nan 0.000 0.507 384 A N -0.088 122.910 122.820 0.297 0.000 1.909 384 A HA -0.341 3.972 4.320 -0.012 0.000 0.221 384 A C 1.917 179.556 177.584 0.092 0.000 1.223 384 A CA 2.360 54.516 52.037 0.198 0.000 0.658 384 A CB -1.725 17.345 19.000 0.115 0.000 0.831 384 A HN 0.822 nan 8.150 nan 0.000 0.462 385 C N -2.037 117.287 119.300 0.042 0.000 2.557 385 C HA 0.640 5.093 4.460 -0.012 0.000 0.281 385 C C 0.291 175.264 174.990 -0.028 0.000 1.490 385 C CA -0.993 58.031 59.018 0.009 0.000 1.771 385 C CB -1.461 26.292 27.740 0.022 0.000 2.887 385 C HN 0.484 nan 8.230 nan 0.000 0.527 386 K N 1.107 121.459 120.400 -0.080 0.000 2.234 386 K HA 0.490 4.802 4.320 -0.012 0.000 0.282 386 K C 1.360 177.900 176.600 -0.100 0.000 1.039 386 K CA 0.763 56.988 56.287 -0.104 0.000 0.928 386 K CB 0.556 32.952 32.500 -0.173 0.000 1.039 386 K HN 0.920 nan 8.250 nan 0.000 0.470 387 G N 2.590 111.350 108.800 -0.067 0.000 2.245 387 G HA2 -0.260 3.692 3.960 -0.012 0.000 0.264 387 G HA3 -0.260 3.692 3.960 -0.012 0.000 0.264 387 G C 0.155 175.032 174.900 -0.037 0.000 0.985 387 G CA 0.470 45.538 45.100 -0.054 0.000 0.625 387 G HN 0.699 nan 8.290 nan 0.000 0.536 388 E N 0.178 120.359 120.200 -0.033 0.000 2.766 388 E HA 0.330 4.673 4.350 -0.012 0.000 0.261 388 E C 1.099 177.695 176.600 -0.007 0.000 1.427 388 E CA -0.058 56.332 56.400 -0.016 0.000 1.085 388 E CB 0.185 29.881 29.700 -0.007 0.000 1.074 388 E HN 0.412 nan 8.360 nan 0.000 0.651 389 Q N -0.634 119.168 119.800 0.002 0.000 2.591 389 Q HA 0.027 4.360 4.340 -0.012 0.000 0.204 389 Q C 0.860 176.865 176.000 0.008 0.000 1.148 389 Q CA 0.603 56.410 55.803 0.006 0.000 0.981 389 Q CB 0.225 28.970 28.738 0.012 0.000 3.255 389 Q HN 0.313 nan 8.270 nan 0.000 0.512 390 V N -1.615 118.307 119.914 0.013 0.000 3.279 390 V HA 0.146 4.259 4.120 -0.012 0.000 0.213 390 V C -1.677 174.429 176.094 0.020 0.000 1.335 390 V CA 0.311 62.619 62.300 0.014 0.000 1.317 390 V CB -0.685 31.144 31.823 0.011 0.000 1.209 390 V HN 0.577 nan 8.190 nan 0.000 0.525 391 P HA -0.075 nan 4.420 nan 0.000 0.225 391 P C 0.760 178.081 177.300 0.034 0.000 1.148 391 P CA 1.297 64.412 63.100 0.025 0.000 0.779 391 P CB 0.008 31.722 31.700 0.023 0.000 0.780 392 D N -1.289 119.132 120.400 0.035 0.000 2.183 392 D HA -0.071 4.562 4.640 -0.012 0.000 0.203 392 D C 1.608 177.937 176.300 0.048 0.000 0.969 392 D CA 0.796 54.824 54.000 0.045 0.000 0.842 392 D CB -0.473 40.351 40.800 0.040 0.000 0.957 392 D HN 0.189 nan 8.370 nan 0.000 0.484 393 M N 0.826 120.449 119.600 0.038 0.000 2.706 393 M HA -0.115 4.358 4.480 -0.012 0.000 0.251 393 M C 1.194 177.521 176.300 0.045 0.000 1.070 393 M CA 0.414 55.737 55.300 0.038 0.000 1.073 393 M CB 0.219 32.836 32.600 0.028 0.000 1.449 393 M HN -0.145 nan 8.290 nan 0.000 0.531 394 V N -0.037 119.906 119.914 0.048 0.000 2.256 394 V HA -0.140 3.973 4.120 -0.012 0.000 0.240 394 V C 2.465 178.600 176.094 0.068 0.000 1.036 394 V CA 1.801 64.133 62.300 0.052 0.000 1.008 394 V CB -1.286 30.564 31.823 0.046 0.000 0.648 394 V HN 0.584 nan 8.190 nan 0.000 0.453 395 A N -0.302 122.565 122.820 0.078 0.000 2.076 395 A HA -0.184 4.128 4.320 -0.012 0.000 0.220 395 A C 2.054 179.703 177.584 0.107 0.000 1.160 395 A CA 1.612 53.710 52.037 0.102 0.000 0.653 395 A CB -0.620 18.454 19.000 0.124 0.000 0.801 395 A HN 0.437 nan 8.150 nan 0.000 0.455 396 I N -0.773 119.849 120.570 0.086 0.000 3.111 396 I HA 0.001 4.163 4.170 -0.012 0.000 0.272 396 I C 1.665 177.830 176.117 0.080 0.000 1.268 396 I CA 0.431 61.779 61.300 0.080 0.000 1.467 396 I CB -0.264 37.773 38.000 0.062 0.000 1.087 396 I HN 0.364 nan 8.210 nan 0.000 0.467 397 I N -0.925 119.695 120.570 0.083 0.000 3.194 397 I HA 0.072 4.235 4.170 -0.012 0.000 0.271 397 I C 2.391 178.574 176.117 0.109 0.000 1.150 397 I CA 0.794 62.142 61.300 0.080 0.000 1.440 397 I CB -0.504 37.536 38.000 0.067 0.000 1.276 397 I HN 0.047 nan 8.210 nan 0.000 0.457 398 A N 1.220 124.117 122.820 0.128 0.000 2.032 398 A HA -0.241 4.071 4.320 -0.012 0.000 0.221 398 A C 2.394 180.169 177.584 0.318 0.000 1.165 398 A CA 2.377 54.525 52.037 0.185 0.000 0.645 398 A CB -0.767 18.311 19.000 0.131 0.000 0.807 398 A HN 0.549 nan 8.150 nan 0.000 0.453 399 S N -0.661 115.189 115.700 0.251 0.000 2.461 399 S HA 0.113 4.576 4.470 -0.012 0.000 0.228 399 S C 1.529 176.190 174.600 0.100 0.000 1.005 399 S CA 0.826 59.191 58.200 0.275 0.000 0.942 399 S CB -0.421 62.894 63.200 0.192 0.000 0.776 399 S HN 0.457 nan 8.310 nan 0.000 0.514 400 L N 1.411 122.677 121.223 0.071 0.000 2.599 400 L HA 0.113 4.446 4.340 -0.012 0.000 0.230 400 L C 0.291 177.141 176.870 -0.034 0.000 1.141 400 L CA 0.194 55.038 54.840 0.007 0.000 0.877 400 L CB -0.872 41.204 42.059 0.028 0.000 1.009 400 L HN 0.255 nan 8.230 nan 0.000 0.447 401 D N 1.029 121.418 120.400 -0.018 0.000 3.218 401 D HA -0.130 4.503 4.640 -0.012 0.000 0.213 401 D C -2.445 173.850 176.300 -0.008 0.000 1.192 401 D CA 0.163 54.138 54.000 -0.042 0.000 0.940 401 D CB 0.189 40.785 40.800 -0.341 0.000 0.841 401 D HN 0.129 nan 8.370 nan 0.000 0.391 402 P HA 0.460 nan 4.420 nan 0.000 0.298 402 P C -0.991 176.337 177.300 0.047 0.000 1.334 402 P CA -0.862 62.264 63.100 0.043 0.000 0.942 402 P CB 1.856 33.592 31.700 0.061 0.000 1.162 403 V N 4.418 124.342 119.914 0.017 0.000 2.444 403 V HA 0.148 4.261 4.120 -0.012 0.000 0.294 403 V C 1.486 177.609 176.094 0.048 0.000 1.022 403 V CA -0.522 61.764 62.300 -0.023 0.000 0.850 403 V CB 1.595 33.274 31.823 -0.240 0.000 0.992 403 V HN 0.532 nan 8.190 nan 0.000 0.426 404 M N 2.865 122.552 119.600 0.146 0.000 2.149 404 M HA -0.070 4.403 4.480 -0.012 0.000 0.261 404 M C 2.260 178.684 176.300 0.206 0.000 1.064 404 M CA 2.051 57.465 55.300 0.190 0.000 1.102 404 M CB -1.364 31.366 32.600 0.217 0.000 1.369 404 M HN 0.849 nan 8.290 nan 0.000 0.408 405 G N 0.330 109.303 108.800 0.289 0.000 2.505 405 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.220 405 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.220 405 G C 1.457 176.392 174.900 0.058 0.000 1.145 405 G CA 1.356 46.622 45.100 0.277 0.000 0.761 405 G HN 0.430 nan 8.290 nan 0.000 0.571 406 D N -0.175 120.232 120.400 0.012 0.000 2.085 406 D HA -0.109 4.524 4.640 -0.012 0.000 0.199 406 D C 2.767 179.115 176.300 0.079 0.000 0.981 406 D CA 1.383 55.394 54.000 0.017 0.000 0.834 406 D CB -0.482 40.345 40.800 0.045 0.000 0.992 406 D HN 0.118 nan 8.370 nan 0.000 0.457 407 V N 1.291 121.293 119.914 0.146 0.000 2.252 407 V HA -0.242 3.871 4.120 -0.012 0.000 0.249 407 V C 1.656 177.896 176.094 0.243 0.000 1.056 407 V CA 2.497 64.953 62.300 0.259 0.000 1.022 407 V CB -0.311 31.662 31.823 0.251 0.000 0.641 407 V HN 0.101 nan 8.190 nan 0.000 0.445 408 D N -0.047 120.478 120.400 0.207 0.000 2.149 408 D HA 0.024 4.656 4.640 -0.012 0.000 0.206 408 D C 1.318 177.762 176.300 0.240 0.000 0.967 408 D CA 0.927 55.065 54.000 0.230 0.000 0.848 408 D CB -0.348 40.603 40.800 0.252 0.000 0.998 408 D HN 0.675 nan 8.370 nan 0.000 0.474 409 R N 0.000 120.607 120.500 0.179 0.000 2.786 409 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 409 R CA 0.000 56.208 56.100 0.180 0.000 0.921 409 R CB 0.000 30.201 30.300 -0.165 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535