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 3h2h_1_A DATA FIRST_RESID 2 DATA SEQUENCE PARGTLLTSN FLTSYTRDAI SAMLASXXXX XXXXXPEQAK cNVRVAEFTY DATA SEQUENCE ATIGVEGEPA TASGVLLIPG GERcSGPYPL LGWGHPTEAL RAQEQAKEIR DATA SEQUENCE DAKGDDPLVT RLASQGYVVV GSDYLGLGKS NYAYHPYLHS ASEASATIDA DATA SEQUENCE MRAARSVLQH LKTPLSGKVM LSGYSQGGHT AMATQREIEA HLSKEFHLVA DATA SEQUENCE SAPISGPYAL EQTFLDSWSG SNAVGENTFF ILLGSYAIVA MQHTYKNIYL DATA SEQUENCE EPGQVFQDPW AAKVEPLFPG KQSLTDMFLN DTLPSIDKVK SYFQPGFYSD DATA SEQUENCE FPSNPANPFR QDLARNNLLE WAPQTPTLLc GSSNDATVPL KNAQTAIASF DATA SEQUENCE QQRGSNQVAL VDTGTGNASD NSAFAHMLTK EScIVVVRDQ LLDKQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.327 177.300 0.045 0.000 1.155 2 P CA 0.000 63.123 63.100 0.038 0.000 0.800 2 P CB 0.000 31.726 31.700 0.044 0.000 0.726 3 A N 2.410 125.257 122.820 0.044 0.000 2.462 3 A HA 0.394 4.747 4.320 0.055 0.000 0.243 3 A C 0.428 178.053 177.584 0.069 0.000 1.076 3 A CA -0.197 51.869 52.037 0.047 0.000 0.773 3 A CB 0.227 19.249 19.000 0.038 0.000 1.010 3 A HN 0.527 nan 8.150 nan 0.000 0.493 4 R N 0.676 121.219 120.500 0.072 0.000 2.583 4 R HA 0.252 4.625 4.340 0.055 0.000 0.274 4 R C 1.361 177.735 176.300 0.122 0.000 0.998 4 R CA 1.387 57.549 56.100 0.104 0.000 1.081 4 R CB 0.012 30.365 30.300 0.090 0.000 0.940 4 R HN 1.565 nan 8.270 nan 0.000 0.413 5 G N 2.011 110.923 108.800 0.186 0.000 2.176 5 G HA2 -0.283 3.710 3.960 0.055 0.000 0.253 5 G HA3 -0.283 3.710 3.960 0.055 0.000 0.253 5 G C 0.288 175.273 174.900 0.142 0.000 0.979 5 G CA 0.205 45.398 45.100 0.155 0.000 0.641 5 G HN 0.602 nan 8.290 nan 0.000 0.530 6 T N 1.314 115.957 114.554 0.147 0.000 2.902 6 T HA 0.350 4.733 4.350 0.055 0.000 0.301 6 T C 0.399 175.196 174.700 0.162 0.000 1.012 6 T CA 0.328 62.497 62.100 0.116 0.000 1.151 6 T CB 1.334 70.257 68.868 0.092 0.000 0.946 6 T HN 0.664 nan 8.240 nan 0.000 0.542 7 L N 5.642 126.931 121.223 0.110 0.000 2.315 7 L HA 0.299 4.672 4.340 0.055 0.000 0.283 7 L C 0.664 177.602 176.870 0.114 0.000 1.089 7 L CA 0.225 55.144 54.840 0.131 0.000 0.833 7 L CB -0.033 42.050 42.059 0.040 0.000 1.170 7 L HN 0.689 nan 8.230 nan 0.000 0.442 8 L N 2.981 124.293 121.223 0.148 0.000 2.130 8 L HA 0.185 4.558 4.340 0.055 0.000 0.200 8 L C 0.764 177.681 176.870 0.079 0.000 1.075 8 L CA 0.912 55.808 54.840 0.094 0.000 0.768 8 L CB -0.409 41.699 42.059 0.081 0.000 0.933 8 L HN 0.798 nan 8.230 nan 0.000 0.451 9 T N -2.655 111.963 114.554 0.107 0.000 2.883 9 T HA 0.620 5.003 4.350 0.055 0.000 0.301 9 T C -0.660 174.112 174.700 0.120 0.000 1.158 9 T CA -0.542 61.608 62.100 0.083 0.000 1.007 9 T CB 2.288 71.191 68.868 0.058 0.000 1.186 9 T HN 0.132 nan 8.240 nan 0.000 0.499 10 S N 1.016 116.758 115.700 0.070 0.000 2.535 10 S HA 0.761 5.264 4.470 0.055 0.000 0.272 10 S C -1.425 173.145 174.600 -0.051 0.000 1.149 10 S CA -0.905 57.312 58.200 0.030 0.000 0.888 10 S CB 1.631 64.824 63.200 -0.012 0.000 1.110 10 S HN 1.129 nan 8.310 nan 0.000 0.463 11 N N 0.224 118.821 118.700 -0.173 0.000 2.367 11 N HA 0.623 5.396 4.740 0.055 0.000 0.278 11 N C -2.172 173.149 175.510 -0.315 0.000 1.117 11 N CA -0.587 52.384 53.050 -0.131 0.000 0.867 11 N CB 1.117 39.592 38.487 -0.021 0.000 1.649 11 N HN 0.557 nan 8.380 nan 0.000 0.479 12 F N 2.973 122.954 119.950 0.052 0.000 2.410 12 F HA 0.433 4.994 4.527 0.056 0.000 0.349 12 F C 1.265 177.071 175.800 0.011 0.000 1.117 12 F CA -0.659 57.361 58.000 0.033 0.000 1.104 12 F CB 1.117 40.129 39.000 0.020 0.000 1.122 12 F HN 0.390 nan 8.300 nan 0.000 0.483 13 L N 0.686 121.976 121.223 0.110 0.000 2.121 13 L HA 0.175 4.548 4.340 0.055 0.000 0.200 13 L C 1.021 177.903 176.870 0.020 0.000 1.077 13 L CA 0.837 55.709 54.840 0.053 0.000 0.766 13 L CB -0.004 42.072 42.059 0.027 0.000 0.931 13 L HN 0.681 nan 8.230 nan 0.000 0.452 14 T N -2.368 112.166 114.554 -0.034 0.000 2.648 14 T HA 0.489 4.872 4.350 0.055 0.000 0.304 14 T C -1.630 172.895 174.700 -0.292 0.000 1.312 14 T CA -0.444 61.557 62.100 -0.164 0.000 1.023 14 T CB 1.788 70.513 68.868 -0.238 0.000 1.612 14 T HN 0.038 nan 8.240 nan 0.000 0.487 15 S N -0.112 115.303 115.700 -0.475 0.000 2.541 15 S HA 0.703 5.206 4.470 0.055 0.000 0.271 15 S C -2.050 172.169 174.600 -0.636 0.000 1.133 15 S CA -0.580 57.340 58.200 -0.467 0.000 0.876 15 S CB 1.152 64.237 63.200 -0.191 0.000 1.105 15 S HN 0.591 nan 8.310 nan 0.000 0.470 16 Y N 1.103 121.407 120.300 0.007 0.000 2.409 16 Y HA 0.494 5.077 4.550 0.055 0.000 0.343 16 Y C 1.074 176.973 175.900 -0.003 0.000 0.973 16 Y CA -1.043 57.057 58.100 0.000 0.000 1.064 16 Y CB 1.489 39.946 38.460 -0.005 0.000 1.207 16 Y HN 0.680 nan 8.280 nan 0.000 0.452 17 T N -1.189 113.446 114.554 0.135 0.000 2.868 17 T HA 0.167 4.550 4.350 0.055 0.000 0.292 17 T C 1.232 175.975 174.700 0.072 0.000 1.028 17 T CA -0.678 61.466 62.100 0.074 0.000 1.059 17 T CB 1.348 70.247 68.868 0.052 0.000 0.991 17 T HN 0.876 nan 8.240 nan 0.000 0.531 18 R N 0.619 121.148 120.500 0.047 0.000 2.091 18 R HA -0.147 4.226 4.340 0.055 0.000 0.238 18 R C 1.372 177.691 176.300 0.031 0.000 1.136 18 R CA 2.004 58.127 56.100 0.038 0.000 0.959 18 R CB -0.458 29.860 30.300 0.029 0.000 0.856 18 R HN 0.745 nan 8.270 nan 0.000 0.437 19 D N 0.235 120.653 120.400 0.029 0.000 2.117 19 D HA -0.110 4.563 4.640 0.055 0.000 0.198 19 D C 1.757 178.070 176.300 0.021 0.000 0.982 19 D CA 1.488 55.501 54.000 0.022 0.000 0.828 19 D CB -0.283 40.529 40.800 0.020 0.000 0.967 19 D HN 0.385 nan 8.370 nan 0.000 0.464 20 A N 0.772 123.612 122.820 0.034 0.000 1.933 20 A HA -0.143 4.210 4.320 0.055 0.000 0.218 20 A C 2.367 179.954 177.584 0.006 0.000 1.175 20 A CA 0.911 52.967 52.037 0.031 0.000 0.628 20 A CB -0.665 18.376 19.000 0.069 0.000 0.814 20 A HN 0.202 nan 8.150 nan 0.000 0.444 21 I N -0.600 119.977 120.570 0.011 0.000 2.286 21 I HA -0.180 4.023 4.170 0.055 0.000 0.245 21 I C 2.585 178.691 176.117 -0.019 0.000 1.104 21 I CA 1.297 62.586 61.300 -0.019 0.000 1.397 21 I CB -0.281 37.717 38.000 -0.002 0.000 1.072 21 I HN 0.211 nan 8.210 nan 0.000 0.417 22 S N 0.812 116.511 115.700 -0.003 0.000 2.399 22 S HA -0.147 4.356 4.470 0.055 0.000 0.231 22 S C 2.236 176.831 174.600 -0.008 0.000 1.022 22 S CA 1.280 59.478 58.200 -0.003 0.000 0.983 22 S CB -0.278 62.924 63.200 0.005 0.000 0.803 22 S HN 0.537 nan 8.310 nan 0.000 0.480 23 A N 1.458 124.273 122.820 -0.008 0.000 1.933 23 A HA -0.041 4.312 4.320 0.055 0.000 0.218 23 A C 2.122 179.694 177.584 -0.020 0.000 1.175 23 A CA 1.333 53.364 52.037 -0.010 0.000 0.628 23 A CB -0.543 18.454 19.000 -0.006 0.000 0.814 23 A HN 0.472 nan 8.150 nan 0.000 0.444 24 M N -0.708 118.873 119.600 -0.032 0.000 2.175 24 M HA -0.041 4.472 4.480 0.055 0.000 0.264 24 M C 1.919 178.196 176.300 -0.038 0.000 1.063 24 M CA 1.177 56.451 55.300 -0.044 0.000 1.119 24 M CB -0.427 32.130 32.600 -0.071 0.000 1.377 24 M HN 0.349 nan 8.290 nan 0.000 0.415 25 L N -0.410 120.793 121.223 -0.033 0.000 2.291 25 L HA -0.064 4.309 4.340 0.055 0.000 0.214 25 L C 2.445 179.304 176.870 -0.018 0.000 1.120 25 L CA 0.491 55.314 54.840 -0.027 0.000 0.799 25 L CB -0.636 41.410 42.059 -0.022 0.000 0.925 25 L HN 0.246 nan 8.230 nan 0.000 0.446 26 A N -0.632 122.179 122.820 -0.015 0.000 2.251 26 A HA 0.083 4.436 4.320 0.055 0.000 0.209 26 A C 1.325 178.902 177.584 -0.011 0.000 1.187 26 A CA 0.454 52.485 52.037 -0.010 0.000 0.823 26 A CB -0.253 18.743 19.000 -0.007 0.000 0.846 26 A HN 0.423 nan 8.150 nan 0.000 0.486 38 E N 2.217 122.419 120.200 0.003 0.000 2.465 38 E HA 0.065 4.448 4.350 0.055 0.000 0.260 38 E C -0.577 176.026 176.600 0.005 0.000 0.980 38 E CA 0.414 56.817 56.400 0.005 0.000 0.927 38 E CB 0.724 30.425 29.700 0.003 0.000 0.934 38 E HN 0.315 nan 8.360 nan 0.000 0.459 39 Q N 1.916 121.722 119.800 0.010 0.000 2.342 39 Q HA 0.559 4.932 4.340 0.055 0.000 0.267 39 Q C -0.825 175.185 176.000 0.017 0.000 1.038 39 Q CA -0.965 54.845 55.803 0.011 0.000 0.832 39 Q CB 2.127 30.873 28.738 0.013 0.000 1.323 39 Q HN 0.667 nan 8.270 nan 0.000 0.448 40 A N 1.500 124.329 122.820 0.015 0.000 2.332 40 A HA 0.246 4.599 4.320 0.055 0.000 0.258 40 A C 0.416 178.017 177.584 0.027 0.000 1.087 40 A CA -0.123 51.927 52.037 0.022 0.000 0.802 40 A CB 0.302 19.313 19.000 0.018 0.000 1.042 40 A HN 0.904 nan 8.150 nan 0.000 0.489 41 K N -0.865 119.556 120.400 0.034 0.000 2.440 41 K HA 0.315 4.668 4.320 0.055 0.000 0.207 41 K C -0.515 176.108 176.600 0.038 0.000 1.112 41 K CA 0.002 56.311 56.287 0.037 0.000 1.036 41 K CB 0.141 32.667 32.500 0.043 0.000 0.935 41 K HN 0.502 nan 8.250 nan 0.000 0.564 42 c N 1.412 120.032 118.600 0.032 0.000 2.712 42 c HA 0.508 5.111 4.570 0.055 0.000 0.308 42 c C -0.702 173.402 174.090 0.023 0.000 1.201 42 c CA -1.265 55.077 56.329 0.022 0.000 1.554 42 c CB 1.252 43.759 42.510 -0.004 0.000 2.117 42 c HN 0.352 nan 8.230 nan 0.000 0.480 43 N N 0.370 119.081 118.700 0.019 0.000 2.445 43 N HA 0.591 5.364 4.740 0.055 0.000 0.264 43 N C -0.906 174.618 175.510 0.024 0.000 1.227 43 N CA -0.134 52.934 53.050 0.030 0.000 0.963 43 N CB 1.021 39.517 38.487 0.015 0.000 1.188 43 N HN 0.455 nan 8.380 nan 0.000 0.491 44 V N 1.051 121.001 119.914 0.061 0.000 2.577 44 V HA 0.360 4.513 4.120 0.055 0.000 0.303 44 V C 0.118 176.234 176.094 0.037 0.000 1.042 44 V CA -0.802 61.538 62.300 0.066 0.000 0.872 44 V CB 1.932 33.838 31.823 0.138 0.000 0.998 44 V HN 0.529 nan 8.190 nan 0.000 0.423 45 R N 3.150 123.663 120.500 0.022 0.000 2.312 45 R HA 0.723 5.096 4.340 0.055 0.000 0.311 45 R C -1.307 175.044 176.300 0.085 0.000 1.004 45 R CA -0.402 55.713 56.100 0.026 0.000 0.902 45 R CB 1.714 32.050 30.300 0.060 0.000 1.073 45 R HN 0.547 nan 8.270 nan 0.000 0.457 46 V N 3.949 123.900 119.914 0.062 0.000 2.370 46 V HA 0.602 4.755 4.120 0.055 0.000 0.279 46 V C -0.079 176.078 176.094 0.104 0.000 1.029 46 V CA -0.498 61.856 62.300 0.090 0.000 0.870 46 V CB 1.130 32.999 31.823 0.077 0.000 0.984 46 V HN 0.935 nan 8.190 nan 0.000 0.451 47 A N 4.800 127.657 122.820 0.062 0.000 2.423 47 A HA 0.958 5.311 4.320 0.055 0.000 0.304 47 A C -0.501 177.067 177.584 -0.026 0.000 1.104 47 A CA -0.712 51.255 52.037 -0.117 0.000 0.757 47 A CB 1.680 20.468 19.000 -0.353 0.000 1.313 47 A HN 0.899 nan 8.150 nan 0.000 0.423 48 E N -0.223 119.934 120.200 -0.071 0.000 2.369 48 E HA 0.839 5.222 4.350 0.055 0.000 0.270 48 E C -1.163 175.500 176.600 0.104 0.000 0.909 48 E CA -0.680 55.713 56.400 -0.012 0.000 0.775 48 E CB 2.024 31.686 29.700 -0.064 0.000 1.270 48 E HN 1.051 nan 8.360 nan 0.000 0.445 49 F N -1.670 118.263 119.950 -0.028 0.000 2.741 49 F HA 0.636 5.196 4.527 0.055 0.000 0.311 49 F C -1.428 174.433 175.800 0.102 0.000 1.149 49 F CA -0.770 57.238 58.000 0.013 0.000 0.930 49 F CB 1.578 40.585 39.000 0.011 0.000 1.312 49 F HN 0.544 nan 8.300 nan 0.000 0.450 50 T N -0.192 114.521 114.554 0.266 0.000 2.876 50 T HA 0.814 5.197 4.350 0.055 0.000 0.289 50 T C -1.426 173.482 174.700 0.347 0.000 1.014 50 T CA -0.632 61.556 62.100 0.147 0.000 0.986 50 T CB 1.923 70.806 68.868 0.025 0.000 1.021 50 T HN 1.313 nan 8.240 nan 0.000 0.458 51 Y N -0.219 120.173 120.300 0.154 0.000 2.644 51 Y HA 0.858 5.441 4.550 0.055 0.000 0.338 51 Y C -0.587 175.373 175.900 0.099 0.000 1.119 51 Y CA -2.076 56.121 58.100 0.161 0.000 1.060 51 Y CB 0.774 39.382 38.460 0.247 0.000 1.294 51 Y HN 0.944 nan 8.280 nan 0.000 0.472 52 A N 1.243 124.189 122.820 0.209 0.000 2.327 52 A HA 0.722 5.075 4.320 0.055 0.000 0.283 52 A C 0.069 177.765 177.584 0.186 0.000 1.127 52 A CA 0.479 52.579 52.037 0.104 0.000 0.810 52 A CB 0.793 19.854 19.000 0.103 0.000 1.066 52 A HN 1.024 nan 8.150 nan 0.000 0.492 53 T N 0.330 114.930 114.554 0.076 0.000 2.612 53 T HA 0.626 5.009 4.350 0.055 0.000 0.296 53 T C -1.117 173.600 174.700 0.029 0.000 1.148 53 T CA 0.137 62.302 62.100 0.109 0.000 1.077 53 T CB 0.445 69.402 68.868 0.148 0.000 1.591 53 T HN 1.126 nan 8.240 nan 0.000 0.479 54 I N -0.529 120.043 120.570 0.003 0.000 2.846 54 I HA 0.919 5.122 4.170 0.055 0.000 0.307 54 I C 0.562 176.604 176.117 -0.125 0.000 1.053 54 I CA -1.195 60.089 61.300 -0.027 0.000 1.050 54 I CB 1.731 39.730 38.000 -0.001 0.000 1.239 54 I HN 0.704 nan 8.210 nan 0.000 0.439 55 G N 1.376 110.118 108.800 -0.096 0.000 2.543 55 G HA2 0.389 4.382 3.960 0.055 0.000 0.290 55 G HA3 0.389 4.382 3.960 0.055 0.000 0.290 55 G C 0.886 175.734 174.900 -0.086 0.000 1.310 55 G CA -0.121 44.848 45.100 -0.219 0.000 1.025 55 G HN 0.993 nan 8.290 nan 0.000 0.502 56 V N -2.582 117.316 119.914 -0.026 0.000 2.913 56 V HA 0.064 4.217 4.120 0.055 0.000 0.260 56 V C 1.244 177.364 176.094 0.043 0.000 1.098 56 V CA 1.825 64.125 62.300 0.000 0.000 1.121 56 V CB -0.269 31.471 31.823 -0.138 0.000 0.714 56 V HN 0.440 nan 8.190 nan 0.000 0.487 57 E N 0.669 120.912 120.200 0.070 0.000 2.501 57 E HA 0.311 4.694 4.350 0.055 0.000 0.200 57 E C 1.697 178.325 176.600 0.048 0.000 1.016 57 E CA 0.540 56.974 56.400 0.058 0.000 0.921 57 E CB 0.368 30.107 29.700 0.065 0.000 1.034 57 E HN 0.842 nan 8.360 nan 0.000 0.468 58 G N 2.325 111.150 108.800 0.041 0.000 2.179 58 G HA2 -0.294 3.699 3.960 0.055 0.000 0.260 58 G HA3 -0.294 3.699 3.960 0.055 0.000 0.260 58 G C 0.326 175.248 174.900 0.035 0.000 0.977 58 G CA 0.644 45.761 45.100 0.028 0.000 0.641 58 G HN 0.359 nan 8.290 nan 0.000 0.533 59 E N 1.339 121.572 120.200 0.056 0.000 2.371 59 E HA 0.454 4.837 4.350 0.055 0.000 0.257 59 E C -2.421 174.216 176.600 0.062 0.000 1.134 59 E CA -1.753 54.684 56.400 0.062 0.000 0.919 59 E CB 1.017 30.765 29.700 0.080 0.000 1.025 59 E HN 0.241 nan 8.360 nan 0.000 0.438 60 P HA 0.274 nan 4.420 nan 0.000 0.271 60 P C -1.096 176.244 177.300 0.066 0.000 1.216 60 P CA -0.104 63.025 63.100 0.048 0.000 0.776 60 P CB 1.072 32.795 31.700 0.039 0.000 0.881 61 A N 2.036 124.878 122.820 0.037 0.000 2.599 61 A HA 0.765 5.118 4.320 0.055 0.000 0.290 61 A C -0.464 177.097 177.584 -0.039 0.000 1.101 61 A CA -0.439 51.622 52.037 0.039 0.000 0.674 61 A CB 1.234 20.251 19.000 0.029 0.000 1.277 61 A HN 0.593 nan 8.150 nan 0.000 0.419 62 T N -1.645 112.868 114.554 -0.067 0.000 2.930 62 T HA 0.967 5.350 4.350 0.055 0.000 0.290 62 T C -0.194 174.343 174.700 -0.273 0.000 1.052 62 T CA -0.079 61.918 62.100 -0.173 0.000 1.017 62 T CB 1.740 70.541 68.868 -0.111 0.000 1.137 62 T HN 2.424 nan 8.240 nan 0.000 0.511 63 A N 0.924 123.431 122.820 -0.523 0.000 2.610 63 A HA 0.861 5.214 4.320 0.055 0.000 0.291 63 A C -0.277 176.982 177.584 -0.543 0.000 1.086 63 A CA -0.657 51.073 52.037 -0.512 0.000 0.677 63 A CB 1.166 19.834 19.000 -0.555 0.000 1.278 63 A HN 1.617 nan 8.150 nan 0.000 0.414 64 S N -0.653 114.896 115.700 -0.252 0.000 2.689 64 S HA 0.974 5.477 4.470 0.055 0.000 0.306 64 S C 0.093 174.574 174.600 -0.199 0.000 1.104 64 S CA -0.166 57.908 58.200 -0.211 0.000 0.973 64 S CB 1.766 64.866 63.200 -0.168 0.000 1.121 64 S HN 2.342 nan 8.310 nan 0.000 0.523 65 G N -1.013 107.439 108.800 -0.581 0.000 2.645 65 G HA2 0.608 4.601 3.960 0.055 0.000 0.292 65 G HA3 0.608 4.601 3.960 0.055 0.000 0.292 65 G C -1.849 172.698 174.900 -0.587 0.000 1.415 65 G CA -0.349 44.369 45.100 -0.637 0.000 0.785 65 G HN 1.245 nan 8.290 nan 0.000 0.483 66 V N -0.288 119.521 119.914 -0.176 0.000 2.769 66 V HA 0.875 5.028 4.120 0.055 0.000 0.312 66 V C -1.455 174.794 176.094 0.259 0.000 1.061 66 V CA -0.899 61.418 62.300 0.029 0.000 0.931 66 V CB 1.710 33.550 31.823 0.028 0.000 1.010 66 V HN 1.071 nan 8.190 nan 0.000 0.433 67 L N 6.846 128.223 121.223 0.256 0.000 2.439 67 L HA 0.650 5.023 4.340 0.055 0.000 0.270 67 L C -1.594 175.358 176.870 0.138 0.000 0.972 67 L CA -0.127 54.852 54.840 0.233 0.000 0.836 67 L CB 1.742 43.937 42.059 0.226 0.000 1.255 67 L HN 0.639 nan 8.230 nan 0.000 0.404 68 L N 6.444 127.730 121.223 0.106 0.000 2.287 68 L HA 0.571 4.944 4.340 0.055 0.000 0.287 68 L C -0.614 176.286 176.870 0.050 0.000 1.022 68 L CA -0.480 54.406 54.840 0.077 0.000 0.814 68 L CB 1.540 43.628 42.059 0.048 0.000 1.217 68 L HN 0.554 nan 8.230 nan 0.000 0.420 69 I N 5.470 126.067 120.570 0.044 0.000 2.362 69 I HA 0.381 4.584 4.170 0.055 0.000 0.289 69 I C -2.118 173.936 176.117 -0.106 0.000 0.994 69 I CA -1.902 59.385 61.300 -0.023 0.000 1.158 69 I CB 2.119 40.149 38.000 0.050 0.000 1.315 69 I HN 0.358 nan 8.210 nan 0.000 0.451 70 P HA 0.456 nan 4.420 nan 0.000 0.279 70 P C -0.407 176.711 177.300 -0.303 0.000 1.252 70 P CA -0.128 62.781 63.100 -0.318 0.000 0.811 70 P CB 1.936 33.340 31.700 -0.494 0.000 1.035 71 G N -1.404 107.325 108.800 -0.118 0.000 2.547 71 G HA2 0.613 4.606 3.960 0.055 0.000 0.291 71 G HA3 0.613 4.606 3.960 0.055 0.000 0.291 71 G C -1.093 173.826 174.900 0.032 0.000 1.471 71 G CA -0.152 44.951 45.100 0.006 0.000 0.798 71 G HN 0.778 nan 8.290 nan 0.000 0.504 72 G N -0.663 108.172 108.800 0.059 0.000 2.321 72 G HA2 0.487 4.480 3.960 0.055 0.000 0.339 72 G HA3 0.487 4.480 3.960 0.055 0.000 0.339 72 G C 0.493 175.422 174.900 0.048 0.000 1.518 72 G CA 0.605 45.730 45.100 0.043 0.000 0.994 72 G HN 1.268 nan 8.290 nan 0.000 0.668 73 E N -0.401 119.818 120.200 0.032 0.000 2.204 73 E HA -0.123 4.260 4.350 0.055 0.000 0.195 73 E C 1.542 178.159 176.600 0.029 0.000 0.990 73 E CA 0.958 57.373 56.400 0.026 0.000 0.821 73 E CB 0.061 29.771 29.700 0.017 0.000 0.750 73 E HN 0.478 nan 8.360 nan 0.000 0.477 74 R N -0.154 120.367 120.500 0.034 0.000 2.515 74 R HA 0.242 4.615 4.340 0.055 0.000 0.294 74 R C -0.034 176.297 176.300 0.052 0.000 1.021 74 R CA -0.045 56.075 56.100 0.035 0.000 1.081 74 R CB 0.471 30.789 30.300 0.030 0.000 1.263 74 R HN 0.130 nan 8.270 nan 0.000 0.557 75 c N 1.636 120.281 118.600 0.075 0.000 3.236 75 c HA 0.238 4.841 4.570 0.055 0.000 0.208 75 c C 0.437 174.650 174.090 0.205 0.000 1.879 75 c CA -0.660 55.749 56.329 0.135 0.000 1.262 75 c CB -0.997 41.585 42.510 0.120 0.000 2.186 75 c HN 0.516 nan 8.230 nan 0.000 0.552 76 S N 0.783 116.538 115.700 0.091 0.000 2.593 76 S HA 0.622 5.125 4.470 0.055 0.000 0.269 76 S C 0.863 175.355 174.600 -0.180 0.000 1.334 76 S CA 0.400 58.609 58.200 0.015 0.000 1.015 76 S CB 1.157 64.339 63.200 -0.029 0.000 0.912 76 S HN 0.900 nan 8.310 nan 0.000 0.541 77 G N 0.781 109.294 108.800 -0.479 0.000 2.583 77 G HA2 0.487 4.480 3.960 0.055 0.000 0.275 77 G HA3 0.487 4.480 3.960 0.055 0.000 0.275 77 G C -2.680 171.934 174.900 -0.475 0.000 1.342 77 G CA -1.249 43.246 45.100 -1.008 0.000 1.030 77 G HN 0.628 nan 8.290 nan 0.000 0.520 78 P HA 0.388 nan 4.420 nan 0.000 0.281 78 P C -1.367 175.647 177.300 -0.477 0.000 1.249 78 P CA -0.296 62.531 63.100 -0.455 0.000 0.810 78 P CB 0.641 32.223 31.700 -0.198 0.000 1.008 79 Y N 0.655 120.935 120.300 -0.034 0.000 2.446 79 Y HA 0.468 5.051 4.550 0.055 0.000 0.338 79 Y C -2.015 173.860 175.900 -0.043 0.000 1.055 79 Y CA -2.837 55.227 58.100 -0.060 0.000 1.101 79 Y CB 0.838 39.277 38.460 -0.035 0.000 1.221 79 Y HN 0.280 nan 8.280 nan 0.000 0.460 80 P HA 0.196 nan 4.420 nan 0.000 0.279 80 P C -1.174 176.212 177.300 0.143 0.000 1.252 80 P CA -0.394 62.748 63.100 0.071 0.000 0.811 80 P CB 1.902 33.604 31.700 0.004 0.000 1.035 81 L N 3.156 124.471 121.223 0.153 0.000 2.280 81 L HA 0.444 4.817 4.340 0.055 0.000 0.287 81 L C -0.969 176.012 176.870 0.184 0.000 1.023 81 L CA -0.736 54.206 54.840 0.170 0.000 0.819 81 L CB 0.492 42.648 42.059 0.162 0.000 1.212 81 L HN 0.178 nan 8.230 nan 0.000 0.420 82 L N 5.415 126.763 121.223 0.208 0.000 2.280 82 L HA 0.786 5.159 4.340 0.055 0.000 0.287 82 L C 0.273 177.261 176.870 0.196 0.000 1.023 82 L CA 0.012 54.976 54.840 0.206 0.000 0.819 82 L CB 1.241 43.440 42.059 0.234 0.000 1.212 82 L HN 0.694 nan 8.230 nan 0.000 0.420 83 G N 4.828 113.723 108.800 0.158 0.000 2.390 83 G HA2 0.265 4.258 3.960 0.055 0.000 0.270 83 G HA3 0.265 4.258 3.960 0.055 0.000 0.270 83 G C -1.555 173.493 174.900 0.246 0.000 1.211 83 G CA -0.427 44.767 45.100 0.156 0.000 0.842 83 G HN 0.707 nan 8.290 nan 0.000 0.519 84 W N 2.509 123.855 121.300 0.077 0.000 2.702 84 W HA 0.614 5.308 4.660 0.057 0.000 0.331 84 W C -0.588 176.003 176.519 0.121 0.000 1.049 84 W CA -1.205 56.195 57.345 0.092 0.000 1.230 84 W CB 2.303 31.814 29.460 0.086 0.000 1.408 84 W HN 0.737 nan 8.180 nan 0.000 0.492 85 G N 5.232 113.583 108.800 -0.748 0.000 2.384 85 G HA2 0.289 4.282 3.960 0.055 0.000 0.316 85 G HA3 0.289 4.282 3.960 0.055 0.000 0.316 85 G C -0.379 174.109 174.900 -0.687 0.000 1.160 85 G CA -0.519 44.311 45.100 -0.450 0.000 0.936 85 G HN 0.702 nan 8.290 nan 0.000 0.455 86 H N 2.178 121.106 119.070 -0.236 0.000 2.603 86 H HA 0.443 5.032 4.556 0.055 0.000 0.370 86 H C -2.389 172.987 175.328 0.080 0.000 1.225 86 H CA -1.701 54.361 56.048 0.024 0.000 1.410 86 H CB 1.677 31.458 29.762 0.031 0.000 1.495 86 H HN 0.265 nan 8.280 nan 0.000 0.602 87 P HA 0.017 nan 4.420 nan 0.000 0.277 87 P C -0.317 177.209 177.300 0.376 0.000 1.271 87 P CA -0.493 62.748 63.100 0.235 0.000 0.795 87 P CB 0.334 32.153 31.700 0.199 0.000 1.101 88 T N 1.002 115.727 114.554 0.285 0.000 2.819 88 T HA -0.027 4.356 4.350 0.055 0.000 0.282 88 T C 0.338 175.201 174.700 0.272 0.000 1.013 88 T CA 0.973 63.255 62.100 0.305 0.000 1.159 88 T CB -0.530 68.474 68.868 0.227 0.000 1.007 88 T HN 0.418 nan 8.240 nan 0.000 0.514 89 E N 1.536 121.914 120.200 0.297 0.000 2.220 89 E HA 0.577 4.960 4.350 0.055 0.000 0.256 89 E C 0.104 176.883 176.600 0.299 0.000 0.881 89 E CA -0.621 55.908 56.400 0.216 0.000 0.766 89 E CB 0.796 30.555 29.700 0.097 0.000 1.187 89 E HN 0.486 nan 8.360 nan 0.000 0.419 90 A N 4.509 127.461 122.820 0.221 0.000 2.169 90 A HA 0.181 4.534 4.320 0.055 0.000 0.210 90 A C 0.405 177.988 177.584 -0.002 0.000 1.168 90 A CA -0.157 51.944 52.037 0.106 0.000 0.813 90 A CB 0.035 19.041 19.000 0.010 0.000 0.861 90 A HN 0.487 nan 8.150 nan 0.000 0.481 91 L N 0.918 122.146 121.223 0.009 0.000 2.342 91 L HA 0.291 4.664 4.340 0.055 0.000 0.285 91 L C 1.502 178.370 176.870 -0.004 0.000 1.095 91 L CA -0.125 54.702 54.840 -0.021 0.000 0.843 91 L CB 0.133 42.176 42.059 -0.026 0.000 1.201 91 L HN 0.435 nan 8.230 nan 0.000 0.445 92 R N 4.141 124.641 120.500 0.001 0.000 2.113 92 R HA -0.222 4.151 4.340 0.055 0.000 0.244 92 R C 1.532 177.834 176.300 0.004 0.000 1.142 92 R CA 1.923 58.038 56.100 0.024 0.000 0.953 92 R CB -0.109 30.205 30.300 0.024 0.000 0.860 92 R HN 0.818 nan 8.270 nan 0.000 0.438 93 A N 0.500 123.312 122.820 -0.013 0.000 2.209 93 A HA -0.066 4.287 4.320 0.055 0.000 0.212 93 A C 0.851 178.413 177.584 -0.037 0.000 1.158 93 A CA 0.122 52.146 52.037 -0.022 0.000 0.742 93 A CB -0.210 18.776 19.000 -0.023 0.000 0.790 93 A HN 0.451 nan 8.150 nan 0.000 0.472 94 Q N 1.474 121.246 119.800 -0.047 0.000 2.263 94 Q HA 0.129 4.502 4.340 0.055 0.000 0.289 94 Q C -0.802 175.137 176.000 -0.102 0.000 1.061 94 Q CA 1.023 56.782 55.803 -0.074 0.000 0.927 94 Q CB -0.004 28.681 28.738 -0.089 0.000 1.154 94 Q HN 0.577 nan 8.270 nan 0.000 0.378 95 E N 3.289 123.432 120.200 -0.096 0.000 2.199 95 E HA 0.121 4.504 4.350 0.055 0.000 0.265 95 E C 0.057 176.593 176.600 -0.107 0.000 0.882 95 E CA -0.441 55.896 56.400 -0.105 0.000 0.759 95 E CB 1.398 31.051 29.700 -0.079 0.000 1.148 95 E HN 0.676 nan 8.360 nan 0.000 0.412 96 Q N 1.656 121.379 119.800 -0.128 0.000 2.084 96 Q HA -0.221 4.152 4.340 0.055 0.000 0.202 96 Q C 2.033 178.004 176.000 -0.049 0.000 0.978 96 Q CA 1.741 57.487 55.803 -0.094 0.000 0.844 96 Q CB -0.147 28.551 28.738 -0.067 0.000 0.898 96 Q HN 0.668 nan 8.270 nan 0.000 0.426 97 A N 1.689 124.481 122.820 -0.046 0.000 1.883 97 A HA -0.244 4.109 4.320 0.055 0.000 0.217 97 A C 1.945 179.527 177.584 -0.003 0.000 1.186 97 A CA 1.708 53.735 52.037 -0.017 0.000 0.624 97 A CB -0.367 18.614 19.000 -0.032 0.000 0.822 97 A HN 0.192 nan 8.150 nan 0.000 0.444 98 K N -1.003 119.386 120.400 -0.019 0.000 2.217 98 K HA -0.125 4.228 4.320 0.055 0.000 0.202 98 K C 2.051 178.650 176.600 -0.003 0.000 1.051 98 K CA 1.240 57.522 56.287 -0.007 0.000 0.952 98 K CB -0.025 32.464 32.500 -0.018 0.000 0.736 98 K HN 0.482 nan 8.250 nan 0.000 0.453 99 E N 1.623 121.812 120.200 -0.019 0.000 2.072 99 E HA -0.108 4.275 4.350 0.055 0.000 0.191 99 E C 1.668 178.264 176.600 -0.006 0.000 0.985 99 E CA 1.131 57.519 56.400 -0.020 0.000 0.801 99 E CB -0.119 29.558 29.700 -0.039 0.000 0.750 99 E HN 0.222 nan 8.360 nan 0.000 0.452 100 I N 0.295 120.867 120.570 0.002 0.000 2.286 100 I HA -0.231 3.972 4.170 0.055 0.000 0.248 100 I C 2.729 178.893 176.117 0.078 0.000 1.115 100 I CA 0.908 62.219 61.300 0.018 0.000 1.392 100 I CB -0.360 37.661 38.000 0.036 0.000 1.065 100 I HN 0.115 nan 8.210 nan 0.000 0.418 101 R N 1.238 121.797 120.500 0.099 0.000 2.073 101 R HA -0.185 4.188 4.340 0.055 0.000 0.234 101 R C 1.694 178.050 176.300 0.095 0.000 1.134 101 R CA 1.949 58.130 56.100 0.136 0.000 0.952 101 R CB -0.433 29.914 30.300 0.078 0.000 0.850 101 R HN 0.333 nan 8.270 nan 0.000 0.433 102 D N 0.245 120.673 120.400 0.046 0.000 2.144 102 D HA -0.120 4.553 4.640 0.055 0.000 0.199 102 D C 1.404 177.714 176.300 0.017 0.000 0.984 102 D CA 1.432 55.448 54.000 0.027 0.000 0.834 102 D CB -0.159 40.647 40.800 0.009 0.000 0.955 102 D HN 0.317 nan 8.370 nan 0.000 0.465 103 A N 0.167 122.988 122.820 0.002 0.000 2.238 103 A HA 0.007 4.360 4.320 0.055 0.000 0.208 103 A C 0.663 178.212 177.584 -0.057 0.000 1.177 103 A CA 0.074 52.092 52.037 -0.031 0.000 0.804 103 A CB -0.380 18.589 19.000 -0.052 0.000 0.823 103 A HN 0.139 nan 8.150 nan 0.000 0.482 104 K N -1.856 118.541 120.400 -0.006 0.000 3.278 104 K HA -0.215 4.138 4.320 0.055 0.000 0.270 104 K C 0.927 177.289 176.600 -0.396 0.000 0.955 104 K CA 0.623 56.909 56.287 -0.003 0.000 0.723 104 K CB -1.986 30.528 32.500 0.024 0.000 1.382 104 K HN 1.518 nan 8.250 nan 0.000 0.461 105 G N 0.245 108.662 108.800 -0.638 0.000 2.205 105 G HA2 -0.359 3.634 3.960 0.055 0.000 0.261 105 G HA3 -0.359 3.634 3.960 0.055 0.000 0.261 105 G C -0.070 174.545 174.900 -0.475 0.000 0.980 105 G CA 0.290 44.757 45.100 -1.055 0.000 0.632 105 G HN 0.578 nan 8.290 nan 0.000 0.533 106 D N 1.418 121.644 120.400 -0.290 0.000 2.545 106 D HA 0.438 5.111 4.640 0.055 0.000 0.227 106 D C -0.292 175.919 176.300 -0.148 0.000 1.150 106 D CA 0.228 54.117 54.000 -0.184 0.000 1.046 106 D CB -0.164 40.561 40.800 -0.126 0.000 1.098 106 D HN 0.290 nan 8.370 nan 0.000 0.502 107 D N 2.680 122.982 120.400 -0.163 0.000 2.937 107 D HA 0.103 4.776 4.640 0.055 0.000 0.215 107 D C -2.158 174.041 176.300 -0.169 0.000 1.274 107 D CA -1.451 52.460 54.000 -0.148 0.000 0.869 107 D CB 2.380 43.096 40.800 -0.140 0.000 1.675 107 D HN 0.020 nan 8.370 nan 0.000 0.538 108 P HA -0.091 nan 4.420 nan 0.000 0.219 108 P C 1.834 178.985 177.300 -0.247 0.000 1.146 108 P CA 0.571 63.556 63.100 -0.192 0.000 0.808 108 P CB 0.602 32.190 31.700 -0.187 0.000 0.779 109 L N -1.092 119.935 121.223 -0.326 0.000 2.131 109 L HA -0.123 4.250 4.340 0.055 0.000 0.210 109 L C 2.648 179.395 176.870 -0.204 0.000 1.092 109 L CA 1.232 55.848 54.840 -0.372 0.000 0.759 109 L CB -0.799 40.987 42.059 -0.455 0.000 0.903 109 L HN -0.108 nan 8.230 nan 0.000 0.435 110 V N -0.554 119.267 119.914 -0.155 0.000 2.300 110 V HA -0.202 3.951 4.120 0.055 0.000 0.241 110 V C 2.708 178.753 176.094 -0.080 0.000 1.034 110 V CA 2.094 64.341 62.300 -0.088 0.000 1.021 110 V CB -0.695 31.067 31.823 -0.102 0.000 0.662 110 V HN 0.608 nan 8.190 nan 0.000 0.458 111 T N -1.085 113.403 114.554 -0.109 0.000 2.833 111 T HA -0.177 4.206 4.350 0.055 0.000 0.269 111 T C 1.884 176.546 174.700 -0.064 0.000 1.054 111 T CA 1.086 63.136 62.100 -0.084 0.000 1.135 111 T CB -0.158 68.652 68.868 -0.097 0.000 0.869 111 T HN 0.291 nan 8.240 nan 0.000 0.466 112 R N 0.165 120.613 120.500 -0.087 0.000 2.225 112 R HA 0.475 4.848 4.340 0.055 0.000 0.194 112 R C 2.142 178.399 176.300 -0.071 0.000 0.957 112 R CA 0.299 56.354 56.100 -0.075 0.000 1.042 112 R CB -0.263 29.976 30.300 -0.102 0.000 1.004 112 R HN 0.419 nan 8.270 nan 0.000 0.509 113 L N -0.854 120.313 121.223 -0.094 0.000 2.590 113 L HA 0.322 4.695 4.340 0.055 0.000 0.181 113 L C 2.345 179.279 176.870 0.106 0.000 1.134 113 L CA 0.701 55.495 54.840 -0.077 0.000 0.850 113 L CB -0.632 41.291 42.059 -0.226 0.000 1.172 113 L HN -0.036 nan 8.230 nan 0.000 0.498 114 A N 0.704 123.544 122.820 0.033 0.000 1.940 114 A HA -0.211 4.142 4.320 0.055 0.000 0.219 114 A C 2.400 180.003 177.584 0.031 0.000 1.176 114 A CA 2.106 54.167 52.037 0.041 0.000 0.631 114 A CB -0.775 18.229 19.000 0.008 0.000 0.814 114 A HN 0.523 nan 8.150 nan 0.000 0.446 115 S N -1.370 114.348 115.700 0.031 0.000 2.507 115 S HA -0.073 4.430 4.470 0.055 0.000 0.235 115 S C 1.315 175.947 174.600 0.053 0.000 0.988 115 S CA 1.047 59.265 58.200 0.030 0.000 0.944 115 S CB -0.088 63.123 63.200 0.018 0.000 0.762 115 S HN 0.523 nan 8.310 nan 0.000 0.526 116 Q N 0.371 120.235 119.800 0.107 0.000 2.198 116 Q HA 0.344 4.717 4.340 0.055 0.000 0.209 116 Q C 1.162 177.234 176.000 0.119 0.000 0.848 116 Q CA 0.557 56.446 55.803 0.143 0.000 0.974 116 Q CB 0.551 29.423 28.738 0.223 0.000 1.115 116 Q HN 0.756 nan 8.270 nan 0.000 0.494 117 G N 0.341 109.177 108.800 0.060 0.000 2.163 117 G HA2 -0.249 3.744 3.960 0.055 0.000 0.213 117 G HA3 -0.249 3.744 3.960 0.055 0.000 0.213 117 G C -0.483 174.355 174.900 -0.104 0.000 0.991 117 G CA -0.497 44.586 45.100 -0.028 0.000 0.653 117 G HN 0.249 nan 8.290 nan 0.000 0.518 118 Y N 0.371 120.664 120.300 -0.012 0.000 2.326 118 Y HA 0.532 5.115 4.550 0.055 0.000 0.337 118 Y C 0.884 176.766 175.900 -0.030 0.000 1.023 118 Y CA -0.805 57.305 58.100 0.016 0.000 1.143 118 Y CB 1.725 40.201 38.460 0.027 0.000 1.183 118 Y HN 0.038 nan 8.280 nan 0.000 0.485 119 V N 5.502 125.488 119.914 0.120 0.000 2.508 119 V HA 0.185 4.338 4.120 0.055 0.000 0.281 119 V C -0.119 176.056 176.094 0.135 0.000 1.041 119 V CA -0.518 61.827 62.300 0.075 0.000 1.016 119 V CB 0.678 32.556 31.823 0.093 0.000 0.984 119 V HN 0.490 nan 8.190 nan 0.000 0.478 120 V N 6.145 126.123 119.914 0.107 0.000 2.417 120 V HA 0.511 4.664 4.120 0.055 0.000 0.291 120 V C -0.204 175.979 176.094 0.149 0.000 1.024 120 V CA -0.541 61.832 62.300 0.121 0.000 0.861 120 V CB 1.877 33.727 31.823 0.045 0.000 0.985 120 V HN 0.581 nan 8.190 nan 0.000 0.436 121 V N 3.444 123.473 119.914 0.193 0.000 2.487 121 V HA 0.889 5.042 4.120 0.055 0.000 0.298 121 V C 0.416 176.673 176.094 0.272 0.000 1.028 121 V CA -0.268 62.172 62.300 0.234 0.000 0.860 121 V CB 1.836 33.776 31.823 0.196 0.000 0.991 121 V HN 1.005 nan 8.190 nan 0.000 0.427 122 G N 1.832 110.799 108.800 0.278 0.000 2.687 122 G HA2 0.549 4.542 3.960 0.055 0.000 0.301 122 G HA3 0.549 4.542 3.960 0.055 0.000 0.301 122 G C -0.863 174.153 174.900 0.193 0.000 1.416 122 G CA -0.442 44.831 45.100 0.288 0.000 1.005 122 G HN 0.668 nan 8.290 nan 0.000 0.509 123 S N 0.401 116.218 115.700 0.195 0.000 2.585 123 S HA 0.293 4.796 4.470 0.055 0.000 0.277 123 S C 0.515 175.162 174.600 0.079 0.000 1.241 123 S CA -0.618 57.702 58.200 0.200 0.000 1.041 123 S CB 1.159 64.572 63.200 0.354 0.000 0.987 123 S HN 0.479 nan 8.310 nan 0.000 0.512 124 D N 2.200 122.637 120.400 0.063 0.000 2.355 124 D HA 0.155 4.828 4.640 0.055 0.000 0.218 124 D C -0.364 176.014 176.300 0.130 0.000 1.004 124 D CA 0.736 54.748 54.000 0.019 0.000 0.880 124 D CB -0.268 40.508 40.800 -0.039 0.000 0.911 124 D HN 0.669 nan 8.370 nan 0.000 0.528 125 Y N -1.508 118.896 120.300 0.173 0.000 2.513 125 Y HA -0.276 4.308 4.550 0.057 0.000 0.022 125 Y C 0.234 176.201 175.900 0.112 0.000 1.710 125 Y CA -1.076 57.110 58.100 0.144 0.000 1.414 125 Y CB -0.691 37.867 38.460 0.162 0.000 2.060 125 Y HN -0.168 nan 8.280 nan 0.000 0.255 126 L N 1.273 122.650 121.223 0.257 0.000 2.456 126 L HA 0.260 4.633 4.340 0.055 0.000 0.272 126 L C 1.290 178.297 176.870 0.228 0.000 1.189 126 L CA 1.354 56.222 54.840 0.045 0.000 0.846 126 L CB 0.361 42.220 42.059 -0.333 0.000 1.111 126 L HN 1.019 nan 8.230 nan 0.000 0.475 127 G N 2.864 111.772 108.800 0.179 0.000 2.179 127 G HA2 -0.253 3.740 3.960 0.055 0.000 0.260 127 G HA3 -0.253 3.740 3.960 0.055 0.000 0.260 127 G C -0.127 174.878 174.900 0.175 0.000 0.977 127 G CA 0.118 45.344 45.100 0.209 0.000 0.641 127 G HN 0.411 nan 8.290 nan 0.000 0.533 128 L N -1.203 120.102 121.223 0.136 0.000 2.283 128 L HA 0.740 5.113 4.340 0.055 0.000 0.259 128 L C 1.609 178.490 176.870 0.020 0.000 1.027 128 L CA -0.501 54.381 54.840 0.070 0.000 0.828 128 L CB 1.401 43.489 42.059 0.048 0.000 1.380 128 L HN 1.022 nan 8.230 nan 0.000 0.425 129 G N 0.727 109.516 108.800 -0.018 0.000 2.622 129 G HA2 -0.345 3.648 3.960 0.055 0.000 0.307 129 G HA3 -0.345 3.648 3.960 0.055 0.000 0.307 129 G C 0.460 175.338 174.900 -0.037 0.000 1.226 129 G CA 0.594 45.667 45.100 -0.044 0.000 0.997 129 G HN 0.689 nan 8.290 nan 0.000 0.551 130 K N 0.796 121.163 120.400 -0.055 0.000 2.417 130 K HA 0.380 4.733 4.320 0.055 0.000 0.196 130 K C 1.265 177.833 176.600 -0.052 0.000 1.023 130 K CA 0.531 56.787 56.287 -0.052 0.000 1.122 130 K CB 0.332 32.794 32.500 -0.064 0.000 0.850 130 K HN 0.392 nan 8.250 nan 0.000 0.521 131 S N 2.295 117.969 115.700 -0.043 0.000 2.572 131 S HA -0.008 4.495 4.470 0.055 0.000 0.279 131 S C 0.956 175.560 174.600 0.007 0.000 1.341 131 S CA -0.548 57.632 58.200 -0.034 0.000 1.043 131 S CB 0.418 63.617 63.200 -0.003 0.000 0.887 131 S HN 0.429 nan 8.310 nan 0.000 0.516 132 N N 3.312 122.023 118.700 0.019 0.000 2.322 132 N HA -0.026 4.747 4.740 0.055 0.000 0.194 132 N C -0.454 175.093 175.510 0.061 0.000 1.126 132 N CA -0.100 52.967 53.050 0.029 0.000 0.845 132 N CB -0.410 38.086 38.487 0.016 0.000 0.976 132 N HN 0.555 nan 8.380 nan 0.000 0.475 133 Y N 1.271 121.518 120.300 -0.088 0.000 2.425 133 Y HA 0.347 4.929 4.550 0.053 0.000 0.331 133 Y C 1.599 177.427 175.900 -0.121 0.000 1.157 133 Y CA -0.402 57.614 58.100 -0.141 0.000 1.372 133 Y CB 1.172 39.502 38.460 -0.217 0.000 1.253 133 Y HN 0.182 nan 8.280 nan 0.000 0.536 134 A N 5.128 127.741 122.820 -0.345 0.000 2.121 134 A HA 0.005 4.358 4.320 0.055 0.000 0.218 134 A C -0.325 177.246 177.584 -0.021 0.000 1.154 134 A CA 1.517 53.465 52.037 -0.148 0.000 0.679 134 A CB -0.797 18.125 19.000 -0.131 0.000 0.795 134 A HN 0.769 nan 8.150 nan 0.000 0.458 135 Y N -4.299 115.945 120.300 -0.093 0.000 2.705 135 Y HA 0.639 5.229 4.550 0.067 0.000 0.332 135 Y C -0.540 175.515 175.900 0.258 0.000 1.221 135 Y CA -1.733 56.352 58.100 -0.025 0.000 1.059 135 Y CB 0.565 38.778 38.460 -0.412 0.000 1.298 135 Y HN 0.121 nan 8.280 nan 0.000 0.459 136 H N 1.785 121.067 119.070 0.353 0.000 2.511 136 H HA 0.419 5.009 4.556 0.058 0.000 0.328 136 H C -2.784 172.802 175.328 0.429 0.000 1.044 136 H CA -2.586 53.648 56.048 0.311 0.000 1.212 136 H CB 2.303 32.307 29.762 0.404 0.000 1.428 136 H HN 0.457 nan 8.280 nan 0.000 0.483 137 P HA -0.025 nan 4.420 nan 0.000 0.235 137 P C -0.784 176.267 177.300 -0.414 0.000 1.765 137 P CA -0.105 62.898 63.100 -0.161 0.000 1.034 137 P CB -1.173 30.422 31.700 -0.175 0.000 1.984 138 Y N 3.178 123.164 120.300 -0.523 0.000 2.721 138 Y HA -0.062 4.519 4.550 0.052 0.000 0.329 138 Y C 1.349 177.130 175.900 -0.198 0.000 1.211 138 Y CA -0.132 57.719 58.100 -0.415 0.000 1.512 138 Y CB -0.191 37.989 38.460 -0.466 0.000 1.249 138 Y HN 0.209 nan 8.280 nan 0.000 0.549 139 L N 4.795 125.669 121.223 -0.582 0.000 4.001 139 L HA -0.344 4.029 4.340 0.055 0.000 0.413 139 L C -0.058 176.682 176.870 -0.216 0.000 1.185 139 L CA 0.879 55.340 54.840 -0.633 0.000 0.963 139 L CB -1.618 39.916 42.059 -0.874 0.000 1.976 139 L HN 0.776 nan 8.230 nan 0.000 0.939 140 H N -0.026 118.937 119.070 -0.178 0.000 2.741 140 H HA 0.225 4.814 4.556 0.056 0.000 0.282 140 H C 1.188 176.498 175.328 -0.029 0.000 1.122 140 H CA 0.287 56.302 56.048 -0.055 0.000 1.293 140 H CB 1.102 30.809 29.762 -0.092 0.000 1.415 140 H HN 0.240 nan 8.280 nan 0.000 0.472 141 S N 3.728 119.315 115.700 -0.188 0.000 2.378 141 S HA -0.305 4.198 4.470 0.055 0.000 0.229 141 S C 2.306 176.692 174.600 -0.358 0.000 1.052 141 S CA 1.702 59.754 58.200 -0.246 0.000 1.084 141 S CB -0.195 62.864 63.200 -0.234 0.000 0.950 141 S HN 0.794 nan 8.310 nan 0.000 0.440 142 A N 1.593 124.073 122.820 -0.566 0.000 1.865 142 A HA -0.137 4.216 4.320 0.055 0.000 0.217 142 A C 2.404 179.877 177.584 -0.186 0.000 1.191 142 A CA 2.298 54.120 52.037 -0.358 0.000 0.623 142 A CB -0.999 17.815 19.000 -0.311 0.000 0.826 142 A HN 0.671 nan 8.150 nan 0.000 0.444 143 S N -0.604 115.051 115.700 -0.074 0.000 2.461 143 S HA -0.052 4.451 4.470 0.055 0.000 0.228 143 S C 1.583 176.132 174.600 -0.085 0.000 1.005 143 S CA 1.059 59.263 58.200 0.006 0.000 0.942 143 S CB -0.265 62.986 63.200 0.085 0.000 0.776 143 S HN 0.657 nan 8.310 nan 0.000 0.514 144 E N 1.645 121.752 120.200 -0.156 0.000 2.072 144 E HA 0.015 4.398 4.350 0.055 0.000 0.191 144 E C 2.386 178.900 176.600 -0.144 0.000 0.985 144 E CA 0.968 57.217 56.400 -0.252 0.000 0.801 144 E CB -0.330 29.195 29.700 -0.292 0.000 0.750 144 E HN 0.692 nan 8.360 nan 0.000 0.452 145 A N 1.350 124.086 122.820 -0.141 0.000 1.855 145 A HA -0.193 4.160 4.320 0.055 0.000 0.215 145 A C 2.352 179.898 177.584 -0.065 0.000 1.191 145 A CA 1.927 53.894 52.037 -0.118 0.000 0.613 145 A CB -0.753 18.157 19.000 -0.150 0.000 0.829 145 A HN 0.333 nan 8.150 nan 0.000 0.442 146 S N 0.427 116.099 115.700 -0.047 0.000 2.383 146 S HA -0.044 4.459 4.470 0.055 0.000 0.229 146 S C 2.092 176.730 174.600 0.064 0.000 1.030 146 S CA 1.525 59.726 58.200 0.002 0.000 1.002 146 S CB -0.762 62.435 63.200 -0.005 0.000 0.829 146 S HN 0.932 nan 8.310 nan 0.000 0.467 147 A N 1.736 124.601 122.820 0.075 0.000 1.902 147 A HA -0.019 4.334 4.320 0.055 0.000 0.217 147 A C 2.452 180.172 177.584 0.227 0.000 1.181 147 A CA 2.063 54.222 52.037 0.203 0.000 0.623 147 A CB -1.602 17.517 19.000 0.198 0.000 0.818 147 A HN 0.577 nan 8.150 nan 0.000 0.443 148 T N 0.462 115.090 114.554 0.122 0.000 2.737 148 T HA -0.073 4.310 4.350 0.055 0.000 0.265 148 T C 1.831 176.519 174.700 -0.021 0.000 1.038 148 T CA 1.303 63.448 62.100 0.075 0.000 1.144 148 T CB -0.282 68.604 68.868 0.029 0.000 0.866 148 T HN 0.270 nan 8.240 nan 0.000 0.434 149 I N 2.305 122.837 120.570 -0.063 0.000 2.118 149 I HA -0.179 4.024 4.170 0.055 0.000 0.241 149 I C 2.105 178.229 176.117 0.012 0.000 1.070 149 I CA 1.639 62.871 61.300 -0.114 0.000 1.327 149 I CB -1.206 36.769 38.000 -0.042 0.000 1.034 149 I HN 0.216 nan 8.210 nan 0.000 0.405 150 D N 0.747 121.176 120.400 0.049 0.000 2.178 150 D HA -0.071 4.602 4.640 0.055 0.000 0.202 150 D C 2.240 178.315 176.300 -0.376 0.000 0.974 150 D CA 1.316 55.331 54.000 0.025 0.000 0.841 150 D CB -0.074 40.878 40.800 0.252 0.000 0.953 150 D HN 0.329 nan 8.370 nan 0.000 0.478 151 A N 0.620 123.141 122.820 -0.499 0.000 1.902 151 A HA -0.144 4.209 4.320 0.055 0.000 0.217 151 A C 2.228 179.704 177.584 -0.181 0.000 1.181 151 A CA 1.171 52.828 52.037 -0.633 0.000 0.623 151 A CB -0.498 18.443 19.000 -0.098 0.000 0.818 151 A HN 0.147 nan 8.150 nan 0.000 0.443 152 M N -1.240 118.323 119.600 -0.061 0.000 2.229 152 M HA -0.122 4.391 4.480 0.055 0.000 0.264 152 M C 2.351 178.694 176.300 0.073 0.000 1.063 152 M CA 1.332 56.657 55.300 0.042 0.000 1.114 152 M CB -0.277 32.362 32.600 0.065 0.000 1.387 152 M HN 0.347 nan 8.290 nan 0.000 0.420 153 R N 0.246 120.792 120.500 0.078 0.000 2.066 153 R HA -0.039 4.334 4.340 0.055 0.000 0.232 153 R C 2.415 178.681 176.300 -0.056 0.000 1.131 153 R CA 1.495 57.632 56.100 0.062 0.000 0.955 153 R CB -0.517 29.838 30.300 0.091 0.000 0.851 153 R HN 0.354 nan 8.270 nan 0.000 0.432 154 A N 1.197 123.927 122.820 -0.150 0.000 1.902 154 A HA -0.088 4.265 4.320 0.055 0.000 0.217 154 A C 2.351 179.685 177.584 -0.417 0.000 1.181 154 A CA 1.612 53.525 52.037 -0.207 0.000 0.623 154 A CB -0.621 18.301 19.000 -0.130 0.000 0.818 154 A HN 0.396 nan 8.150 nan 0.000 0.443 155 A N -0.235 122.249 122.820 -0.560 0.000 1.933 155 A HA -0.164 4.189 4.320 0.055 0.000 0.218 155 A C 2.211 179.658 177.584 -0.228 0.000 1.175 155 A CA 1.527 53.224 52.037 -0.567 0.000 0.628 155 A CB -0.467 18.315 19.000 -0.363 0.000 0.814 155 A HN 0.533 nan 8.150 nan 0.000 0.444 156 R N -0.294 120.137 120.500 -0.114 0.000 2.152 156 R HA -0.076 4.297 4.340 0.055 0.000 0.232 156 R C 2.405 178.685 176.300 -0.033 0.000 1.117 156 R CA 1.434 57.513 56.100 -0.035 0.000 0.981 156 R CB -0.244 30.055 30.300 -0.003 0.000 0.870 156 R HN 0.526 nan 8.270 nan 0.000 0.451 157 S N -0.065 115.597 115.700 -0.063 0.000 2.371 157 S HA -0.073 4.430 4.470 0.055 0.000 0.224 157 S C 2.030 176.632 174.600 0.003 0.000 1.029 157 S CA 0.982 59.166 58.200 -0.027 0.000 0.978 157 S CB -0.006 63.171 63.200 -0.039 0.000 0.833 157 S HN 0.067 nan 8.310 nan 0.000 0.466 158 V N 2.390 122.271 119.914 -0.055 0.000 2.295 158 V HA -0.165 3.988 4.120 0.055 0.000 0.246 158 V C 2.171 178.329 176.094 0.106 0.000 1.049 158 V CA 1.560 63.873 62.300 0.022 0.000 1.024 158 V CB -0.768 30.998 31.823 -0.096 0.000 0.648 158 V HN 0.411 nan 8.190 nan 0.000 0.447 159 L N -0.392 120.860 121.223 0.048 0.000 2.083 159 L HA -0.242 4.131 4.340 0.055 0.000 0.209 159 L C 2.635 179.550 176.870 0.076 0.000 1.083 159 L CA 1.920 56.805 54.840 0.075 0.000 0.752 159 L CB -0.605 41.489 42.059 0.057 0.000 0.899 159 L HN 0.407 nan 8.230 nan 0.000 0.433 160 Q N -0.472 119.368 119.800 0.067 0.000 2.079 160 Q HA -0.278 4.095 4.340 0.055 0.000 0.200 160 Q C 2.249 178.303 176.000 0.090 0.000 0.974 160 Q CA 1.739 57.580 55.803 0.063 0.000 0.840 160 Q CB -0.057 28.712 28.738 0.051 0.000 0.898 160 Q HN 0.503 nan 8.270 nan 0.000 0.430 161 H N 0.059 119.145 119.070 0.027 0.000 2.421 161 H HA -0.041 4.548 4.556 0.055 0.000 0.298 161 H C 1.579 176.927 175.328 0.034 0.000 1.087 161 H CA 1.567 57.635 56.048 0.033 0.000 1.330 161 H CB -0.030 29.761 29.762 0.049 0.000 1.388 161 H HN 0.251 nan 8.280 nan 0.000 0.526 162 L N -0.074 121.154 121.223 0.009 0.000 2.492 162 L HA 0.014 4.387 4.340 0.055 0.000 0.223 162 L C 0.770 177.610 176.870 -0.049 0.000 1.132 162 L CA 0.586 55.393 54.840 -0.055 0.000 0.850 162 L CB 0.001 42.083 42.059 0.037 0.000 0.966 162 L HN 0.238 nan 8.230 nan 0.000 0.454 163 K N -0.284 120.105 120.400 -0.019 0.000 3.160 163 K HA -0.140 4.213 4.320 0.055 0.000 0.280 163 K C 0.002 176.613 176.600 0.018 0.000 1.154 163 K CA 0.386 56.668 56.287 -0.009 0.000 0.822 163 K CB -2.151 30.327 32.500 -0.037 0.000 1.239 163 K HN 0.227 nan 8.250 nan 0.000 0.489 164 T N 3.103 117.689 114.554 0.053 0.000 2.867 164 T HA 0.117 4.500 4.350 0.055 0.000 0.297 164 T C -1.823 172.931 174.700 0.090 0.000 0.989 164 T CA -0.694 61.472 62.100 0.110 0.000 1.159 164 T CB 0.591 69.549 68.868 0.151 0.000 0.928 164 T HN 0.084 nan 8.240 nan 0.000 0.538 165 P HA 0.278 nan 4.420 nan 0.000 0.281 165 P C -0.816 176.458 177.300 -0.044 0.000 1.286 165 P CA -0.232 62.839 63.100 -0.049 0.000 0.772 165 P CB 0.467 32.071 31.700 -0.161 0.000 0.862 166 L N 2.752 123.978 121.223 0.006 0.000 2.322 166 L HA 0.251 4.624 4.340 0.055 0.000 0.279 166 L C 1.905 178.775 176.870 -0.001 0.000 1.036 166 L CA -0.449 54.415 54.840 0.040 0.000 0.807 166 L CB 1.712 43.813 42.059 0.071 0.000 1.226 166 L HN 0.343 nan 8.230 nan 0.000 0.433 167 S N 0.310 116.014 115.700 0.005 0.000 2.461 167 S HA 0.059 4.562 4.470 0.055 0.000 0.228 167 S C 1.307 175.932 174.600 0.041 0.000 1.005 167 S CA 0.556 58.755 58.200 -0.000 0.000 0.942 167 S CB 0.255 63.450 63.200 -0.007 0.000 0.776 167 S HN 1.106 nan 8.310 nan 0.000 0.514 168 G N 0.910 109.750 108.800 0.066 0.000 2.238 168 G HA2 -0.203 3.790 3.960 0.055 0.000 0.217 168 G HA3 -0.203 3.790 3.960 0.055 0.000 0.217 168 G C -0.059 174.930 174.900 0.147 0.000 0.996 168 G CA -0.111 45.048 45.100 0.099 0.000 0.632 168 G HN 0.563 nan 8.290 nan 0.000 0.503 169 K N 0.709 121.170 120.400 0.103 0.000 2.298 169 K HA 0.564 4.917 4.320 0.055 0.000 0.280 169 K C -0.167 176.464 176.600 0.052 0.000 1.032 169 K CA -0.220 56.079 56.287 0.021 0.000 0.958 169 K CB 2.226 34.711 32.500 -0.024 0.000 0.978 169 K HN 0.091 nan 8.250 nan 0.000 0.472 170 V N 4.279 124.210 119.914 0.028 0.000 2.680 170 V HA 0.488 4.641 4.120 0.055 0.000 0.309 170 V C -0.228 175.901 176.094 0.059 0.000 1.052 170 V CA -0.859 61.499 62.300 0.098 0.000 0.908 170 V CB 1.680 33.616 31.823 0.189 0.000 1.001 170 V HN 0.755 nan 8.190 nan 0.000 0.431 171 M N 4.254 123.911 119.600 0.095 0.000 2.631 171 M HA 0.707 5.220 4.480 0.055 0.000 0.288 171 M C -1.518 174.834 176.300 0.087 0.000 1.260 171 M CA -0.552 54.802 55.300 0.090 0.000 0.842 171 M CB 2.778 35.464 32.600 0.143 0.000 1.743 171 M HN 0.360 nan 8.290 nan 0.000 0.461 172 L N 0.021 121.288 121.223 0.073 0.000 2.393 172 L HA 0.864 5.237 4.340 0.055 0.000 0.260 172 L C -0.618 176.306 176.870 0.090 0.000 1.002 172 L CA -0.501 54.379 54.840 0.067 0.000 0.818 172 L CB 2.348 44.414 42.059 0.013 0.000 1.369 172 L HN 0.808 nan 8.230 nan 0.000 0.412 173 S N -0.072 115.689 115.700 0.102 0.000 2.615 173 S HA 0.889 5.392 4.470 0.055 0.000 0.268 173 S C -1.383 173.111 174.600 -0.176 0.000 1.146 173 S CA 0.090 58.348 58.200 0.098 0.000 0.818 173 S CB 2.037 65.410 63.200 0.289 0.000 1.111 173 S HN 1.082 nan 8.310 nan 0.000 0.465 174 G N 0.855 109.392 108.800 -0.439 0.000 2.411 174 G HA2 0.470 4.463 3.960 0.055 0.000 0.295 174 G HA3 0.470 4.463 3.960 0.055 0.000 0.295 174 G C -2.464 172.134 174.900 -0.502 0.000 1.542 174 G CA -0.516 43.943 45.100 -1.068 0.000 0.814 174 G HN 1.049 nan 8.290 nan 0.000 0.557 175 Y N 1.587 121.552 120.300 -0.559 0.000 2.364 175 Y HA 0.663 5.247 4.550 0.057 0.000 0.340 175 Y C 0.871 176.768 175.900 -0.004 0.000 0.975 175 Y CA 0.626 58.673 58.100 -0.089 0.000 1.089 175 Y CB 1.910 40.457 38.460 0.144 0.000 1.192 175 Y HN 1.701 nan 8.280 nan 0.000 0.454 176 S N 2.449 117.787 115.700 -0.603 0.000 4.140 176 S HA -0.423 4.080 4.470 0.055 0.000 0.618 176 S C 1.626 176.119 174.600 -0.178 0.000 1.896 176 S CA 1.896 59.810 58.200 -0.475 0.000 4.240 176 S CB -1.653 61.048 63.200 -0.830 0.000 0.208 176 S HN 1.041 nan 8.310 nan 0.000 0.487 177 Q N 1.171 120.911 119.800 -0.099 0.000 2.181 177 Q HA -0.072 4.301 4.340 0.055 0.000 0.205 177 Q C 2.099 178.093 176.000 -0.010 0.000 0.980 177 Q CA 2.050 57.837 55.803 -0.026 0.000 0.862 177 Q CB -1.069 27.739 28.738 0.118 0.000 0.905 177 Q HN 0.800 nan 8.270 nan 0.000 0.429 178 G N -0.198 108.565 108.800 -0.062 0.000 2.448 178 G HA2 -0.210 3.783 3.960 0.055 0.000 0.219 178 G HA3 -0.210 3.783 3.960 0.055 0.000 0.219 178 G C 1.248 176.070 174.900 -0.131 0.000 1.127 178 G CA 0.659 45.677 45.100 -0.137 0.000 0.766 178 G HN 0.522 nan 8.290 nan 0.000 0.552 179 G N -0.218 108.550 108.800 -0.053 0.000 2.408 179 G HA2 -0.203 3.790 3.960 0.055 0.000 0.217 179 G HA3 -0.203 3.790 3.960 0.055 0.000 0.217 179 G C 1.502 176.535 174.900 0.222 0.000 1.150 179 G CA 1.199 46.358 45.100 0.097 0.000 0.776 179 G HN 0.585 nan 8.290 nan 0.000 0.542 180 H N 0.379 119.475 119.070 0.044 0.000 2.353 180 H HA -0.031 4.558 4.556 0.055 0.000 0.300 180 H C 2.698 178.021 175.328 -0.009 0.000 1.090 180 H CA 2.119 58.200 56.048 0.055 0.000 1.327 180 H CB -0.083 29.635 29.762 -0.074 0.000 1.383 180 H HN 0.253 nan 8.280 nan 0.000 0.508 181 T N 0.188 114.761 114.554 0.031 0.000 2.708 181 T HA -0.159 4.224 4.350 0.055 0.000 0.266 181 T C 2.232 176.878 174.700 -0.090 0.000 1.037 181 T CA 1.331 63.386 62.100 -0.075 0.000 1.146 181 T CB -0.715 68.115 68.868 -0.064 0.000 0.865 181 T HN 0.555 nan 8.240 nan 0.000 0.435 182 A N 1.322 124.104 122.820 -0.064 0.000 1.883 182 A HA -0.091 4.262 4.320 0.055 0.000 0.217 182 A C 2.331 179.889 177.584 -0.044 0.000 1.186 182 A CA 1.945 53.949 52.037 -0.057 0.000 0.624 182 A CB -0.743 18.229 19.000 -0.047 0.000 0.822 182 A HN 0.510 nan 8.150 nan 0.000 0.444 183 M N -0.618 118.976 119.600 -0.010 0.000 2.175 183 M HA -0.072 4.441 4.480 0.055 0.000 0.264 183 M C 2.243 178.456 176.300 -0.146 0.000 1.063 183 M CA 1.491 56.793 55.300 0.004 0.000 1.119 183 M CB -0.200 32.453 32.600 0.088 0.000 1.377 183 M HN 0.428 nan 8.290 nan 0.000 0.415 184 A N -0.470 122.206 122.820 -0.239 0.000 1.933 184 A HA -0.138 4.215 4.320 0.055 0.000 0.218 184 A C 2.028 179.442 177.584 -0.284 0.000 1.175 184 A CA 2.205 54.041 52.037 -0.335 0.000 0.628 184 A CB -1.151 17.642 19.000 -0.345 0.000 0.814 184 A HN 0.555 nan 8.150 nan 0.000 0.444 185 T N -0.600 113.833 114.554 -0.202 0.000 2.857 185 T HA -0.146 4.237 4.350 0.055 0.000 0.266 185 T C 2.066 176.662 174.700 -0.174 0.000 1.048 185 T CA 1.440 63.435 62.100 -0.175 0.000 1.139 185 T CB -0.203 68.581 68.868 -0.140 0.000 0.874 185 T HN 0.666 nan 8.240 nan 0.000 0.455 186 Q N 1.053 120.767 119.800 -0.143 0.000 2.050 186 Q HA -0.153 4.220 4.340 0.055 0.000 0.202 186 Q C 2.491 178.391 176.000 -0.168 0.000 0.980 186 Q CA 1.365 57.117 55.803 -0.084 0.000 0.840 186 Q CB -0.092 28.667 28.738 0.035 0.000 0.898 186 Q HN 0.396 nan 8.270 nan 0.000 0.424 187 R N -0.000 120.220 120.500 -0.465 0.000 2.081 187 R HA -0.211 4.162 4.340 0.055 0.000 0.235 187 R C 2.116 178.172 176.300 -0.406 0.000 1.131 187 R CA 1.793 57.395 56.100 -0.830 0.000 0.960 187 R CB -0.124 29.284 30.300 -1.486 0.000 0.856 187 R HN 0.208 nan 8.270 nan 0.000 0.436 188 E N 0.647 120.677 120.200 -0.284 0.000 2.072 188 E HA -0.140 4.243 4.350 0.055 0.000 0.191 188 E C 1.817 178.401 176.600 -0.026 0.000 0.985 188 E CA 1.306 57.636 56.400 -0.116 0.000 0.801 188 E CB -0.112 29.531 29.700 -0.094 0.000 0.750 188 E HN 0.299 nan 8.360 nan 0.000 0.452 189 I N 1.088 121.630 120.570 -0.047 0.000 2.142 189 I HA -0.223 3.980 4.170 0.055 0.000 0.240 189 I C 2.170 178.315 176.117 0.046 0.000 1.078 189 I CA 1.559 62.880 61.300 0.035 0.000 1.343 189 I CB -1.218 36.785 38.000 0.005 0.000 1.046 189 I HN 0.282 nan 8.210 nan 0.000 0.405 190 E N 0.882 121.085 120.200 0.006 0.000 2.118 190 E HA -0.194 4.189 4.350 0.055 0.000 0.195 190 E C 2.205 178.780 176.600 -0.042 0.000 0.992 190 E CA 1.441 57.851 56.400 0.017 0.000 0.804 190 E CB -0.131 29.604 29.700 0.058 0.000 0.741 190 E HN 0.501 nan 8.360 nan 0.000 0.458 191 A N 0.286 123.025 122.820 -0.134 0.000 2.067 191 A HA -0.112 4.241 4.320 0.055 0.000 0.217 191 A C 1.416 178.678 177.584 -0.536 0.000 1.156 191 A CA 1.100 52.930 52.037 -0.344 0.000 0.683 191 A CB -0.059 18.662 19.000 -0.465 0.000 0.808 191 A HN 0.263 nan 8.150 nan 0.000 0.455 192 H N -2.566 116.511 119.070 0.012 0.000 3.678 192 H HA 0.243 4.831 4.556 0.054 0.000 0.246 192 H C 0.373 175.732 175.328 0.051 0.000 1.016 192 H CA 0.215 56.277 56.048 0.024 0.000 1.104 192 H CB 0.293 30.064 29.762 0.015 0.000 1.449 192 H HN 0.352 nan 8.280 nan 0.000 0.606 193 L N 2.327 123.671 121.223 0.203 0.000 3.062 193 L HA 0.199 4.572 4.340 0.055 0.000 0.255 193 L C 1.714 178.703 176.870 0.199 0.000 1.274 193 L CA 0.054 55.021 54.840 0.211 0.000 1.047 193 L CB 0.363 42.623 42.059 0.334 0.000 1.402 193 L HN 0.059 nan 8.230 nan 0.000 0.550 194 S N -0.554 115.227 115.700 0.135 0.000 2.442 194 S HA -0.236 4.267 4.470 0.055 0.000 0.236 194 S C 1.871 176.528 174.600 0.095 0.000 1.007 194 S CA 1.188 59.463 58.200 0.126 0.000 0.965 194 S CB -0.067 63.185 63.200 0.086 0.000 0.773 194 S HN 0.563 nan 8.310 nan 0.000 0.504 195 K N 1.273 121.703 120.400 0.050 0.000 2.116 195 K HA 0.014 4.367 4.320 0.055 0.000 0.203 195 K C 2.315 178.888 176.600 -0.046 0.000 1.052 195 K CA 1.125 57.412 56.287 0.001 0.000 0.952 195 K CB -0.167 32.326 32.500 -0.011 0.000 0.729 195 K HN 0.584 nan 8.250 nan 0.000 0.446 196 E N -0.629 119.515 120.200 -0.093 0.000 2.112 196 E HA -0.067 4.316 4.350 0.055 0.000 0.190 196 E C -0.624 175.677 176.600 -0.498 0.000 0.979 196 E CA 0.564 56.762 56.400 -0.337 0.000 0.814 196 E CB 0.229 29.642 29.700 -0.478 0.000 0.762 196 E HN 0.124 nan 8.360 nan 0.000 0.460 197 F N 0.762 120.751 119.950 0.064 0.000 2.434 197 F HA 0.196 4.756 4.527 0.055 0.000 0.355 197 F C -0.303 175.574 175.800 0.127 0.000 1.115 197 F CA -1.004 57.044 58.000 0.080 0.000 1.010 197 F CB 1.226 40.261 39.000 0.057 0.000 1.234 197 F HN 0.026 nan 8.300 nan 0.000 0.439 198 H N 4.451 123.616 119.070 0.158 0.000 3.216 198 H HA 0.236 4.825 4.556 0.055 0.000 0.263 198 H C -0.753 174.647 175.328 0.120 0.000 1.601 198 H CA -0.763 55.349 56.048 0.106 0.000 1.509 198 H CB -0.024 29.776 29.762 0.063 0.000 1.759 198 H HN 0.489 nan 8.280 nan 0.000 0.533 199 L N 6.228 127.518 121.223 0.112 0.000 2.369 199 L HA 0.069 4.442 4.340 0.055 0.000 0.279 199 L C 0.766 177.576 176.870 -0.100 0.000 1.108 199 L CA 0.254 55.098 54.840 0.008 0.000 0.852 199 L CB 0.359 42.456 42.059 0.062 0.000 1.169 199 L HN 0.575 nan 8.230 nan 0.000 0.452 200 V N 2.186 122.007 119.914 -0.156 0.000 3.605 200 V HA 0.799 4.952 4.120 0.055 0.000 0.284 200 V C 0.452 176.523 176.094 -0.038 0.000 1.386 200 V CA 0.441 62.659 62.300 -0.137 0.000 1.053 200 V CB -0.458 31.243 31.823 -0.203 0.000 0.857 200 V HN 0.897 nan 8.190 nan 0.000 0.436 201 A N -0.355 122.459 122.820 -0.009 0.000 2.582 201 A HA 0.760 5.113 4.320 0.055 0.000 0.297 201 A C -0.774 176.826 177.584 0.027 0.000 1.059 201 A CA 0.305 52.352 52.037 0.017 0.000 0.705 201 A CB 1.402 20.427 19.000 0.043 0.000 1.279 201 A HN 0.652 nan 8.150 nan 0.000 0.404 202 S N 0.327 116.039 115.700 0.020 0.000 2.571 202 S HA 0.747 5.250 4.470 0.055 0.000 0.284 202 S C -0.671 173.946 174.600 0.028 0.000 1.128 202 S CA 0.327 58.542 58.200 0.024 0.000 0.970 202 S CB 1.385 64.591 63.200 0.010 0.000 1.039 202 S HN 2.272 nan 8.310 nan 0.000 0.485 203 A N 5.966 128.817 122.820 0.051 0.000 3.082 203 A HA 0.626 4.979 4.320 0.055 0.000 0.328 203 A C -3.064 174.575 177.584 0.092 0.000 1.089 203 A CA -1.369 50.709 52.037 0.067 0.000 0.802 203 A CB 0.350 19.397 19.000 0.079 0.000 1.138 203 A HN 0.567 nan 8.150 nan 0.000 0.474 204 P HA 0.299 nan 4.420 nan 0.000 0.268 204 P C -0.558 176.877 177.300 0.225 0.000 1.204 204 P CA 0.420 63.610 63.100 0.150 0.000 0.768 204 P CB 0.656 32.454 31.700 0.164 0.000 0.842 205 I N 1.500 122.200 120.570 0.217 0.000 2.389 205 I HA 0.142 4.345 4.170 0.055 0.000 0.288 205 I C 0.258 176.517 176.117 0.236 0.000 0.999 205 I CA -0.622 60.826 61.300 0.246 0.000 1.129 205 I CB 1.228 39.393 38.000 0.275 0.000 1.288 205 I HN 0.290 nan 8.210 nan 0.000 0.444 206 S N 3.412 119.251 115.700 0.232 0.000 3.491 206 S HA -0.167 4.336 4.470 0.055 0.000 0.371 206 S C 0.392 175.011 174.600 0.033 0.000 0.980 206 S CA 0.598 58.905 58.200 0.179 0.000 1.204 206 S CB -1.194 62.166 63.200 0.267 0.000 0.915 206 S HN 0.994 nan 8.310 nan 0.000 0.482 207 G N 1.379 110.076 108.800 -0.171 0.000 2.389 207 G HA2 0.595 4.588 3.960 0.055 0.000 0.317 207 G HA3 0.595 4.588 3.960 0.055 0.000 0.317 207 G C -2.284 172.062 174.900 -0.924 0.000 1.137 207 G CA -1.816 43.007 45.100 -0.462 0.000 0.870 207 G HN 0.178 nan 8.290 nan 0.000 0.496 208 P HA 0.102 nan 4.420 nan 0.000 0.219 208 P C -0.090 177.136 177.300 -0.122 0.000 1.832 208 P CA -0.455 62.482 63.100 -0.272 0.000 1.014 208 P CB -0.057 31.591 31.700 -0.086 0.000 1.939 209 Y N 1.078 121.480 120.300 0.169 0.000 2.207 209 Y HA -0.085 4.498 4.550 0.055 0.000 0.287 209 Y C 2.045 178.020 175.900 0.126 0.000 1.156 209 Y CA 0.742 58.940 58.100 0.164 0.000 1.182 209 Y CB -1.601 36.937 38.460 0.130 0.000 0.979 209 Y HN 0.221 nan 8.280 nan 0.000 0.521 210 A N 0.733 123.655 122.820 0.170 0.000 3.126 210 A HA 0.316 4.669 4.320 0.055 0.000 0.268 210 A C 1.429 179.070 177.584 0.095 0.000 1.605 210 A CA -0.301 51.797 52.037 0.103 0.000 1.305 210 A CB -0.917 18.118 19.000 0.058 0.000 1.160 210 A HN 0.382 nan 8.150 nan 0.000 0.609 211 L N 1.013 122.303 121.223 0.113 0.000 1.956 211 L HA -0.232 4.141 4.340 0.055 0.000 0.216 211 L C 2.297 179.244 176.870 0.128 0.000 1.073 211 L CA 2.798 57.702 54.840 0.107 0.000 0.762 211 L CB -0.528 41.549 42.059 0.029 0.000 0.889 211 L HN 0.768 nan 8.230 nan 0.000 0.433 212 E N -1.249 118.958 120.200 0.013 0.000 2.038 212 E HA -0.343 4.040 4.350 0.055 0.000 0.195 212 E C 2.198 178.844 176.600 0.077 0.000 1.000 212 E CA 1.636 58.023 56.400 -0.021 0.000 0.803 212 E CB -0.199 29.428 29.700 -0.120 0.000 0.750 212 E HN 0.570 nan 8.360 nan 0.000 0.448 213 Q N 0.139 119.964 119.800 0.042 0.000 2.170 213 Q HA -0.101 4.272 4.340 0.055 0.000 0.203 213 Q C 1.960 178.020 176.000 0.100 0.000 0.976 213 Q CA 2.116 57.940 55.803 0.036 0.000 0.858 213 Q CB -0.448 28.291 28.738 0.002 0.000 0.907 213 Q HN 0.257 nan 8.270 nan 0.000 0.433 214 T N -0.131 114.513 114.554 0.150 0.000 2.746 214 T HA -0.110 4.273 4.350 0.055 0.000 0.267 214 T C 1.113 175.925 174.700 0.187 0.000 1.039 214 T CA 1.341 63.522 62.100 0.135 0.000 1.142 214 T CB -0.349 68.599 68.868 0.134 0.000 0.866 214 T HN 0.239 nan 8.240 nan 0.000 0.444 215 F N 0.928 120.999 119.950 0.202 0.000 2.186 215 F HA 0.130 4.693 4.527 0.061 0.000 0.299 215 F C 2.089 178.161 175.800 0.454 0.000 1.090 215 F CA 0.516 58.769 58.000 0.422 0.000 1.307 215 F CB -0.610 38.680 39.000 0.484 0.000 1.019 215 F HN 0.088 nan 8.300 nan 0.000 0.489 216 L N -0.419 121.074 121.223 0.450 0.000 2.017 216 L HA -0.241 4.132 4.340 0.055 0.000 0.208 216 L C 2.112 179.074 176.870 0.155 0.000 1.073 216 L CA 1.393 56.369 54.840 0.226 0.000 0.745 216 L CB -0.717 41.326 42.059 -0.025 0.000 0.894 216 L HN 0.026 nan 8.230 nan 0.000 0.432 217 D N -0.486 119.963 120.400 0.081 0.000 2.149 217 D HA -0.144 4.529 4.640 0.055 0.000 0.198 217 D C 2.038 178.311 176.300 -0.044 0.000 0.990 217 D CA 1.303 55.309 54.000 0.010 0.000 0.839 217 D CB -0.028 40.766 40.800 -0.011 0.000 0.948 217 D HN 0.137 nan 8.370 nan 0.000 0.460 218 S N -0.577 115.050 115.700 -0.120 0.000 2.557 218 S HA 0.020 4.523 4.470 0.055 0.000 0.223 218 S C 1.263 175.500 174.600 -0.605 0.000 0.969 218 S CA -0.659 57.316 58.200 -0.375 0.000 0.927 218 S CB 0.019 62.894 63.200 -0.541 0.000 0.806 218 S HN 0.394 nan 8.310 nan 0.000 0.489 219 W N 2.835 123.889 121.300 -0.410 0.000 2.331 219 W HA -0.229 4.463 4.660 0.053 0.000 0.291 219 W C 2.092 178.561 176.519 -0.083 0.000 1.214 219 W CA 1.597 58.804 57.345 -0.230 0.000 1.228 219 W CB -0.177 29.306 29.460 0.038 0.000 1.135 219 W HN 0.496 nan 8.180 nan 0.000 0.537 220 S N -0.698 114.984 115.700 -0.029 0.000 2.489 220 S HA 0.149 4.652 4.470 0.055 0.000 0.228 220 S C 1.570 176.151 174.600 -0.031 0.000 0.995 220 S CA 1.292 59.512 58.200 0.034 0.000 0.934 220 S CB 0.011 63.234 63.200 0.038 0.000 0.771 220 S HN 0.461 nan 8.310 nan 0.000 0.522 221 G N 0.308 108.982 108.800 -0.210 0.000 2.211 221 G HA2 -0.115 3.878 3.960 0.055 0.000 0.201 221 G HA3 -0.115 3.878 3.960 0.055 0.000 0.201 221 G C 0.060 174.851 174.900 -0.182 0.000 0.997 221 G CA 0.061 45.054 45.100 -0.179 0.000 0.652 221 G HN 1.628 nan 8.290 nan 0.000 0.500 222 S N -0.288 115.312 115.700 -0.167 0.000 2.556 222 S HA 0.783 5.286 4.470 0.055 0.000 0.271 222 S C -0.709 173.817 174.600 -0.123 0.000 1.135 222 S CA 0.127 58.248 58.200 -0.130 0.000 0.858 222 S CB 2.250 65.405 63.200 -0.075 0.000 1.114 222 S HN 1.244 nan 8.310 nan 0.000 0.468 223 N N 0.470 119.106 118.700 -0.107 0.000 2.966 223 N HA 0.728 5.501 4.740 0.055 0.000 0.314 223 N C 1.014 176.492 175.510 -0.053 0.000 1.397 223 N CA -0.632 52.369 53.050 -0.083 0.000 0.776 223 N CB 0.155 38.585 38.487 -0.096 0.000 1.576 223 N HN 0.727 nan 8.380 nan 0.000 0.592 224 A N -0.439 122.358 122.820 -0.039 0.000 2.024 224 A HA -0.082 4.271 4.320 0.055 0.000 0.220 224 A C 1.678 179.249 177.584 -0.021 0.000 1.164 224 A CA 1.756 53.778 52.037 -0.025 0.000 0.643 224 A CB -1.068 17.920 19.000 -0.019 0.000 0.806 224 A HN 0.413 nan 8.150 nan 0.000 0.451 225 V N -1.703 118.195 119.914 -0.026 0.000 2.446 225 V HA 0.367 4.520 4.120 0.055 0.000 0.244 225 V C 1.423 177.504 176.094 -0.021 0.000 1.039 225 V CA 1.347 63.637 62.300 -0.017 0.000 1.045 225 V CB -0.695 31.119 31.823 -0.015 0.000 0.681 225 V HN 0.914 nan 8.190 nan 0.000 0.459 226 G N -0.895 107.881 108.800 -0.041 0.000 2.323 226 G HA2 0.209 4.202 3.960 0.055 0.000 0.291 226 G HA3 0.209 4.202 3.960 0.055 0.000 0.291 226 G C -1.308 173.547 174.900 -0.076 0.000 1.278 226 G CA -0.401 44.673 45.100 -0.043 0.000 0.860 226 G HN 0.112 nan 8.290 nan 0.000 0.504 227 E N 0.216 120.368 120.200 -0.079 0.000 2.360 227 E HA 0.146 4.529 4.350 0.055 0.000 0.269 227 E C -0.422 176.069 176.600 -0.181 0.000 1.022 227 E CA -0.400 55.932 56.400 -0.113 0.000 0.887 227 E CB 0.451 30.098 29.700 -0.088 0.000 0.990 227 E HN 0.361 nan 8.360 nan 0.000 0.426 228 N N 3.818 122.398 118.700 -0.200 0.000 3.229 228 N HA 0.041 4.814 4.740 0.055 0.000 0.275 228 N C 0.122 175.481 175.510 -0.253 0.000 1.225 228 N CA 0.020 52.929 53.050 -0.235 0.000 1.119 228 N CB 0.346 38.699 38.487 -0.223 0.000 1.392 228 N HN 0.475 nan 8.380 nan 0.000 0.520 229 T N 0.692 114.970 114.554 -0.460 0.000 2.680 229 T HA -0.191 4.192 4.350 0.055 0.000 0.268 229 T C 0.904 175.315 174.700 -0.482 0.000 1.033 229 T CA 1.580 63.344 62.100 -0.559 0.000 1.152 229 T CB -0.253 68.029 68.868 -0.977 0.000 0.859 229 T HN 0.422 nan 8.240 nan 0.000 0.452 230 F N -0.014 119.802 119.950 -0.224 0.000 2.731 230 F HA 0.380 4.939 4.527 0.054 0.000 0.304 230 F C 1.406 177.175 175.800 -0.052 0.000 1.133 230 F CA -1.753 56.129 58.000 -0.197 0.000 1.380 230 F CB -1.086 37.743 39.000 -0.286 0.000 1.079 230 F HN 0.031 nan 8.300 nan 0.000 0.550 231 F N 0.838 120.746 119.950 -0.069 0.000 2.171 231 F HA -0.195 4.364 4.527 0.055 0.000 0.300 231 F C 2.008 177.796 175.800 -0.019 0.000 1.090 231 F CA 1.346 59.303 58.000 -0.072 0.000 1.293 231 F CB -0.223 38.703 39.000 -0.123 0.000 1.013 231 F HN -0.062 nan 8.300 nan 0.000 0.486 232 I N 0.154 120.639 120.570 -0.142 0.000 2.226 232 I HA -0.279 3.924 4.170 0.055 0.000 0.245 232 I C 2.320 178.285 176.117 -0.253 0.000 1.100 232 I CA 1.327 62.416 61.300 -0.351 0.000 1.374 232 I CB -1.028 36.634 38.000 -0.563 0.000 1.057 232 I HN 0.140 nan 8.210 nan 0.000 0.413 233 L N -0.978 120.193 121.223 -0.087 0.000 2.023 233 L HA -0.168 4.205 4.340 0.055 0.000 0.205 233 L C 2.425 179.252 176.870 -0.073 0.000 1.073 233 L CA 1.183 56.044 54.840 0.034 0.000 0.745 233 L CB -0.643 41.516 42.059 0.167 0.000 0.900 233 L HN 0.159 nan 8.230 nan 0.000 0.435 234 L N -0.473 120.748 121.223 -0.003 0.000 2.093 234 L HA -0.094 4.279 4.340 0.055 0.000 0.208 234 L C 2.637 179.582 176.870 0.126 0.000 1.085 234 L CA 1.222 56.117 54.840 0.091 0.000 0.755 234 L CB -1.089 41.055 42.059 0.142 0.000 0.904 234 L HN 0.322 nan 8.230 nan 0.000 0.435 235 G N -0.918 107.797 108.800 -0.142 0.000 2.394 235 G HA2 -0.192 3.801 3.960 0.055 0.000 0.215 235 G HA3 -0.192 3.801 3.960 0.055 0.000 0.215 235 G C 1.733 176.724 174.900 0.153 0.000 1.165 235 G CA 0.782 45.880 45.100 -0.003 0.000 0.784 235 G HN 0.319 nan 8.290 nan 0.000 0.535 236 S N -0.648 115.074 115.700 0.036 0.000 2.383 236 S HA -0.097 4.406 4.470 0.055 0.000 0.227 236 S C 1.860 176.283 174.600 -0.295 0.000 1.026 236 S CA 0.725 58.956 58.200 0.051 0.000 0.981 236 S CB -0.460 62.756 63.200 0.026 0.000 0.818 236 S HN 0.538 nan 8.310 nan 0.000 0.472 237 Y N 1.836 121.616 120.300 -0.866 0.000 2.145 237 Y HA -0.253 4.328 4.550 0.051 0.000 0.286 237 Y C 2.612 178.522 175.900 0.016 0.000 1.145 237 Y CA 0.828 58.459 58.100 -0.783 0.000 1.148 237 Y CB -0.333 37.630 38.460 -0.828 0.000 0.981 237 Y HN 0.320 nan 8.280 nan 0.000 0.507 238 A N 0.528 123.646 122.820 0.496 0.000 1.883 238 A HA -0.221 4.132 4.320 0.055 0.000 0.217 238 A C 2.124 179.953 177.584 0.408 0.000 1.186 238 A CA 1.931 54.303 52.037 0.558 0.000 0.624 238 A CB -1.083 18.274 19.000 0.595 0.000 0.822 238 A HN 0.584 nan 8.150 nan 0.000 0.444 239 I N -0.594 120.031 120.570 0.092 0.000 2.142 239 I HA -0.233 3.970 4.170 0.055 0.000 0.240 239 I C 2.392 178.586 176.117 0.129 0.000 1.078 239 I CA 1.375 62.553 61.300 -0.203 0.000 1.343 239 I CB -0.453 37.369 38.000 -0.297 0.000 1.046 239 I HN 0.160 nan 8.210 nan 0.000 0.405 240 V N 1.039 121.082 119.914 0.215 0.000 2.332 240 V HA -0.314 3.839 4.120 0.055 0.000 0.248 240 V C 2.682 178.834 176.094 0.097 0.000 1.055 240 V CA 2.070 64.468 62.300 0.163 0.000 1.038 240 V CB -0.997 30.973 31.823 0.245 0.000 0.651 240 V HN 0.511 nan 8.190 nan 0.000 0.450 241 A N -0.596 122.430 122.820 0.344 0.000 1.877 241 A HA -0.204 4.149 4.320 0.055 0.000 0.216 241 A C 2.206 179.924 177.584 0.224 0.000 1.186 241 A CA 1.963 54.241 52.037 0.402 0.000 0.620 241 A CB -0.481 18.804 19.000 0.475 0.000 0.822 241 A HN 0.397 nan 8.150 nan 0.000 0.443 242 M N -0.693 119.062 119.600 0.258 0.000 2.213 242 M HA -0.161 4.352 4.480 0.055 0.000 0.263 242 M C 2.215 178.618 176.300 0.172 0.000 1.062 242 M CA 1.885 57.367 55.300 0.304 0.000 1.105 242 M CB -1.175 31.686 32.600 0.435 0.000 1.385 242 M HN 0.651 nan 8.290 nan 0.000 0.417 243 Q N 0.089 119.875 119.800 -0.024 0.000 2.046 243 Q HA -0.157 4.216 4.340 0.055 0.000 0.200 243 Q C 1.963 177.789 176.000 -0.290 0.000 0.975 243 Q CA 1.814 57.455 55.803 -0.271 0.000 0.836 243 Q CB -0.416 27.936 28.738 -0.644 0.000 0.896 243 Q HN 0.499 nan 8.270 nan 0.000 0.428 244 H N -0.612 118.272 119.070 -0.311 0.000 2.319 244 H HA -0.065 4.529 4.556 0.063 0.000 0.299 244 H C 1.980 176.947 175.328 -0.601 0.000 1.092 244 H CA 2.061 57.708 56.048 -0.668 0.000 1.302 244 H CB -0.507 28.483 29.762 -1.286 0.000 1.373 244 H HN 0.344 nan 8.280 nan 0.000 0.497 245 T N 0.184 114.595 114.554 -0.239 0.000 2.701 245 T HA -0.123 4.260 4.350 0.055 0.000 0.263 245 T C 1.708 176.158 174.700 -0.417 0.000 1.040 245 T CA 1.336 63.256 62.100 -0.300 0.000 1.147 245 T CB -0.337 68.227 68.868 -0.508 0.000 0.865 245 T HN 0.393 nan 8.240 nan 0.000 0.426 246 Y N 0.524 120.796 120.300 -0.046 0.000 2.497 246 Y HA 0.332 4.910 4.550 0.046 0.000 0.265 246 Y C 0.936 176.805 175.900 -0.052 0.000 1.111 246 Y CA -0.477 57.607 58.100 -0.027 0.000 1.288 246 Y CB 0.031 38.490 38.460 -0.002 0.000 1.082 246 Y HN 0.015 nan 8.280 nan 0.000 0.536 247 K N 1.823 122.229 120.400 0.010 0.000 3.156 247 K HA -0.238 4.115 4.320 0.055 0.000 0.266 247 K C -0.349 176.235 176.600 -0.026 0.000 0.966 247 K CA 0.806 57.057 56.287 -0.061 0.000 0.719 247 K CB -1.449 31.024 32.500 -0.045 0.000 1.333 247 K HN 0.555 nan 8.250 nan 0.000 0.468 248 N N -0.842 117.855 118.700 -0.006 0.000 2.232 248 N HA 0.130 4.903 4.740 0.055 0.000 0.240 248 N C 0.554 176.068 175.510 0.007 0.000 1.307 248 N CA -0.236 52.821 53.050 0.011 0.000 0.859 248 N CB 0.229 38.745 38.487 0.048 0.000 1.260 248 N HN 0.276 nan 8.380 nan 0.000 0.501 249 I N -0.690 119.844 120.570 -0.060 0.000 2.899 249 I HA 0.207 4.410 4.170 0.055 0.000 0.257 249 I C -0.233 175.926 176.117 0.070 0.000 1.115 249 I CA 0.319 61.628 61.300 0.015 0.000 1.451 249 I CB 0.103 38.115 38.000 0.019 0.000 1.251 249 I HN 0.051 nan 8.210 nan 0.000 0.456 250 Y N -1.888 118.419 120.300 0.011 0.000 2.656 250 Y HA 0.494 5.067 4.550 0.039 0.000 0.334 250 Y C -0.181 175.717 175.900 -0.003 0.000 1.179 250 Y CA -1.295 56.804 58.100 -0.001 0.000 1.050 250 Y CB 0.979 39.423 38.460 -0.027 0.000 1.308 250 Y HN -0.185 nan 8.280 nan 0.000 0.456 251 L N 0.760 122.139 121.223 0.260 0.000 2.221 251 L HA 0.449 4.822 4.340 0.055 0.000 0.202 251 L C -0.130 176.893 176.870 0.257 0.000 1.074 251 L CA 1.272 56.214 54.840 0.169 0.000 0.795 251 L CB -0.014 42.104 42.059 0.098 0.000 0.960 251 L HN 0.772 nan 8.230 nan 0.000 0.458 252 E N -0.426 119.926 120.200 0.254 0.000 2.222 252 E HA 0.272 4.655 4.350 0.055 0.000 0.267 252 E C -2.094 174.433 176.600 -0.121 0.000 0.884 252 E CA -2.040 54.428 56.400 0.114 0.000 0.764 252 E CB 1.647 31.367 29.700 0.034 0.000 1.169 252 E HN -0.101 nan 8.360 nan 0.000 0.413 253 P HA -0.153 nan 4.420 nan 0.000 0.221 253 P C 1.286 178.407 177.300 -0.298 0.000 1.145 253 P CA 1.029 63.759 63.100 -0.616 0.000 0.795 253 P CB 0.159 31.688 31.700 -0.285 0.000 0.775 254 G N -0.320 108.383 108.800 -0.162 0.000 2.535 254 G HA2 -0.253 3.740 3.960 0.055 0.000 0.218 254 G HA3 -0.253 3.740 3.960 0.055 0.000 0.218 254 G C 1.394 176.237 174.900 -0.095 0.000 1.122 254 G CA 0.332 45.379 45.100 -0.089 0.000 0.769 254 G HN 0.342 nan 8.290 nan 0.000 0.549 255 Q N -0.753 118.963 119.800 -0.141 0.000 2.311 255 Q HA 0.078 4.451 4.340 0.055 0.000 0.203 255 Q C 2.274 178.176 176.000 -0.163 0.000 0.954 255 Q CA 0.674 56.426 55.803 -0.085 0.000 0.885 255 Q CB 0.268 29.002 28.738 -0.006 0.000 0.963 255 Q HN 0.467 nan 8.270 nan 0.000 0.471 256 V N -1.070 118.614 119.914 -0.382 0.000 3.151 256 V HA 0.114 4.267 4.120 0.055 0.000 0.241 256 V C 0.083 175.754 176.094 -0.704 0.000 1.173 256 V CA 0.524 62.377 62.300 -0.746 0.000 1.154 256 V CB 0.347 31.409 31.823 -1.269 0.000 0.898 256 V HN 0.053 nan 8.190 nan 0.000 0.473 257 F N 0.183 119.952 119.950 -0.302 0.000 2.507 257 F HA 0.586 5.146 4.527 0.055 0.000 0.327 257 F C 0.484 176.172 175.800 -0.187 0.000 1.068 257 F CA -0.868 56.948 58.000 -0.307 0.000 0.965 257 F CB 0.926 39.664 39.000 -0.437 0.000 1.192 257 F HN -0.076 nan 8.300 nan 0.000 0.476 258 Q N 1.034 120.868 119.800 0.057 0.000 2.312 258 Q HA 0.207 4.580 4.340 0.055 0.000 0.236 258 Q C -0.820 175.204 176.000 0.039 0.000 0.965 258 Q CA -0.951 54.896 55.803 0.073 0.000 0.894 258 Q CB 0.884 29.697 28.738 0.125 0.000 1.225 258 Q HN 0.580 nan 8.270 nan 0.000 0.478 259 D N 0.911 121.269 120.400 -0.069 0.000 2.339 259 D HA 0.062 4.735 4.640 0.055 0.000 0.245 259 D C -1.941 174.083 176.300 -0.460 0.000 1.115 259 D CA -1.776 52.094 54.000 -0.218 0.000 0.917 259 D CB 0.342 41.042 40.800 -0.165 0.000 1.192 259 D HN 0.261 nan 8.370 nan 0.000 0.428 260 P HA 0.086 nan 4.420 nan 0.000 0.257 260 P C 0.521 177.486 177.300 -0.559 0.000 1.281 260 P CA -0.057 62.675 63.100 -0.614 0.000 0.826 260 P CB -0.147 31.183 31.700 -0.617 0.000 1.237 261 W N 1.133 122.366 121.300 -0.112 0.000 2.402 261 W HA 0.022 4.712 4.660 0.050 0.000 0.286 261 W C 2.502 178.845 176.519 -0.293 0.000 1.221 261 W CA 0.537 57.778 57.345 -0.173 0.000 1.257 261 W CB -1.219 28.107 29.460 -0.223 0.000 1.120 261 W HN -0.036 nan 8.180 nan 0.000 0.551 262 A N 1.112 123.882 122.820 -0.084 0.000 1.908 262 A HA -0.098 4.255 4.320 0.055 0.000 0.218 262 A C 2.102 179.589 177.584 -0.161 0.000 1.181 262 A CA 2.304 54.258 52.037 -0.140 0.000 0.627 262 A CB -1.141 17.817 19.000 -0.070 0.000 0.818 262 A HN 0.229 nan 8.150 nan 0.000 0.445 263 A N -0.413 122.328 122.820 -0.133 0.000 2.208 263 A HA 0.105 4.458 4.320 0.055 0.000 0.209 263 A C 1.741 179.265 177.584 -0.100 0.000 1.161 263 A CA 1.263 53.234 52.037 -0.109 0.000 0.782 263 A CB -0.284 18.653 19.000 -0.104 0.000 0.816 263 A HN 0.716 nan 8.150 nan 0.000 0.477 264 K N -1.728 118.612 120.400 -0.101 0.000 2.440 264 K HA 0.318 4.671 4.320 0.055 0.000 0.207 264 K C 1.064 177.614 176.600 -0.083 0.000 1.112 264 K CA 0.553 56.796 56.287 -0.075 0.000 1.036 264 K CB 0.112 32.587 32.500 -0.042 0.000 0.935 264 K HN -0.002 nan 8.250 nan 0.000 0.564 265 V N 2.042 121.877 119.914 -0.131 0.000 2.379 265 V HA -0.151 4.002 4.120 0.055 0.000 0.245 265 V C 1.788 177.858 176.094 -0.040 0.000 1.044 265 V CA 1.738 63.958 62.300 -0.134 0.000 1.036 265 V CB 0.023 31.566 31.823 -0.466 0.000 0.664 265 V HN 0.368 nan 8.190 nan 0.000 0.453 266 E N 0.358 120.535 120.200 -0.038 0.000 2.058 266 E HA -0.183 4.200 4.350 0.055 0.000 0.194 266 E C -0.279 176.357 176.600 0.060 0.000 0.997 266 E CA 1.785 58.234 56.400 0.082 0.000 0.801 266 E CB -1.203 28.555 29.700 0.097 0.000 0.746 266 E HN 0.577 nan 8.360 nan 0.000 0.450 267 P HA -0.099 nan 4.420 nan 0.000 0.228 267 P C 0.960 178.161 177.300 -0.164 0.000 1.151 267 P CA 0.953 64.019 63.100 -0.057 0.000 0.770 267 P CB 0.027 31.689 31.700 -0.063 0.000 0.786 268 L N -3.226 117.804 121.223 -0.322 0.000 2.416 268 L HA 0.109 4.482 4.340 0.055 0.000 0.216 268 L C 0.299 176.614 176.870 -0.926 0.000 1.098 268 L CA 0.373 54.808 54.840 -0.675 0.000 0.840 268 L CB -0.136 41.311 42.059 -1.020 0.000 0.981 268 L HN -0.119 nan 8.230 nan 0.000 0.462 269 F N 1.438 121.248 119.950 -0.234 0.000 2.451 269 F HA 0.401 4.961 4.527 0.055 0.000 0.367 269 F C -2.189 173.540 175.800 -0.120 0.000 1.100 269 F CA -2.709 54.992 58.000 -0.498 0.000 1.171 269 F CB 0.375 38.980 39.000 -0.658 0.000 1.405 269 F HN -0.179 nan 8.300 nan 0.000 0.482 270 P HA 0.679 nan 4.420 nan 0.000 0.280 270 P C -0.153 177.097 177.300 -0.082 0.000 1.272 270 P CA -0.203 62.877 63.100 -0.032 0.000 0.819 270 P CB 2.816 34.603 31.700 0.145 0.000 1.122 271 G N 0.409 109.130 108.800 -0.132 0.000 2.793 271 G HA2 0.225 4.218 3.960 0.055 0.000 0.248 271 G HA3 0.225 4.218 3.960 0.055 0.000 0.248 271 G C -0.036 174.806 174.900 -0.097 0.000 1.198 271 G CA -0.410 44.617 45.100 -0.123 0.000 0.865 271 G HN 0.252 nan 8.290 nan 0.000 0.534 272 K N 0.319 120.659 120.400 -0.100 0.000 2.444 272 K HA 0.216 4.569 4.320 0.055 0.000 0.193 272 K C 0.480 177.034 176.600 -0.078 0.000 1.024 272 K CA 0.388 56.631 56.287 -0.074 0.000 1.077 272 K CB 0.518 32.980 32.500 -0.063 0.000 0.833 272 K HN 0.402 nan 8.250 nan 0.000 0.517 273 Q N 0.459 120.195 119.800 -0.108 0.000 2.365 273 Q HA 0.210 4.583 4.340 0.055 0.000 0.269 273 Q C -0.560 175.390 176.000 -0.084 0.000 1.061 273 Q CA -0.525 55.221 55.803 -0.094 0.000 0.816 273 Q CB 2.270 30.939 28.738 -0.115 0.000 1.325 273 Q HN 0.072 nan 8.270 nan 0.000 0.446 274 S N 1.257 116.931 115.700 -0.043 0.000 2.617 274 S HA 0.272 4.775 4.470 0.055 0.000 0.269 274 S C 1.066 175.665 174.600 -0.001 0.000 1.292 274 S CA -0.612 57.579 58.200 -0.016 0.000 1.010 274 S CB 0.608 63.806 63.200 -0.002 0.000 0.944 274 S HN 0.703 nan 8.310 nan 0.000 0.536 275 L N 1.034 122.272 121.223 0.025 0.000 2.079 275 L HA -0.128 4.245 4.340 0.055 0.000 0.210 275 L C 2.876 179.782 176.870 0.059 0.000 1.081 275 L CA 1.604 56.471 54.840 0.046 0.000 0.752 275 L CB -1.193 40.886 42.059 0.033 0.000 0.896 275 L HN 0.829 nan 8.230 nan 0.000 0.433 276 T N -1.149 113.432 114.554 0.045 0.000 2.684 276 T HA -0.239 4.144 4.350 0.055 0.000 0.267 276 T C 1.565 176.339 174.700 0.123 0.000 1.036 276 T CA 1.673 63.828 62.100 0.093 0.000 1.148 276 T CB -0.288 68.621 68.868 0.068 0.000 0.863 276 T HN 0.378 nan 8.240 nan 0.000 0.436 277 D N 1.034 121.473 120.400 0.064 0.000 2.103 277 D HA -0.109 4.564 4.640 0.055 0.000 0.190 277 D C 2.173 178.500 176.300 0.046 0.000 0.997 277 D CA 1.429 55.453 54.000 0.040 0.000 0.833 277 D CB -0.339 40.464 40.800 0.004 0.000 0.961 277 D HN 0.338 nan 8.370 nan 0.000 0.447 278 M N -0.872 118.754 119.600 0.044 0.000 2.082 278 M HA -0.167 4.346 4.480 0.055 0.000 0.258 278 M C 2.246 178.607 176.300 0.102 0.000 1.069 278 M CA 1.354 56.680 55.300 0.043 0.000 1.102 278 M CB -0.446 32.171 32.600 0.028 0.000 1.336 278 M HN 0.059 nan 8.290 nan 0.000 0.404 279 F N 0.814 120.782 119.950 0.029 0.000 2.146 279 F HA -0.174 4.385 4.527 0.054 0.000 0.298 279 F C 1.970 177.817 175.800 0.077 0.000 1.096 279 F CA 1.230 59.275 58.000 0.075 0.000 1.275 279 F CB -0.315 38.770 39.000 0.141 0.000 1.008 279 F HN -0.010 nan 8.300 nan 0.000 0.480 280 L N 0.701 121.948 121.223 0.040 0.000 2.141 280 L HA -0.081 4.292 4.340 0.055 0.000 0.209 280 L C 1.276 178.086 176.870 -0.100 0.000 1.094 280 L CA 1.764 56.570 54.840 -0.057 0.000 0.763 280 L CB -0.826 41.269 42.059 0.059 0.000 0.908 280 L HN 0.099 nan 8.230 nan 0.000 0.437 281 N N 0.146 118.809 118.700 -0.062 0.000 2.251 281 N HA 0.024 4.797 4.740 0.055 0.000 0.217 281 N C -0.578 174.894 175.510 -0.062 0.000 1.124 281 N CA 0.422 53.440 53.050 -0.054 0.000 0.843 281 N CB 0.008 38.480 38.487 -0.025 0.000 1.024 281 N HN 0.279 nan 8.380 nan 0.000 0.501 282 D N 0.511 120.844 120.400 -0.111 0.000 2.686 282 D HA -0.169 4.504 4.640 0.055 0.000 0.235 282 D C 1.367 177.647 176.300 -0.034 0.000 1.160 282 D CA 1.153 55.092 54.000 -0.101 0.000 0.645 282 D CB -1.504 39.243 40.800 -0.089 0.000 1.039 282 D HN 0.440 nan 8.370 nan 0.000 0.423 283 T N -2.706 111.837 114.554 -0.019 0.000 2.833 283 T HA -0.045 4.338 4.350 0.055 0.000 0.269 283 T C 1.208 175.939 174.700 0.052 0.000 1.054 283 T CA 0.676 62.789 62.100 0.022 0.000 1.135 283 T CB 0.426 69.286 68.868 -0.012 0.000 0.869 283 T HN 0.390 nan 8.240 nan 0.000 0.466 284 L N 1.874 123.048 121.223 -0.082 0.000 2.341 284 L HA 0.521 4.894 4.340 0.055 0.000 0.267 284 L C -2.286 174.305 176.870 -0.465 0.000 1.009 284 L CA -3.025 51.613 54.840 -0.337 0.000 0.819 284 L CB 2.041 43.894 42.059 -0.343 0.000 1.323 284 L HN -0.038 nan 8.230 nan 0.000 0.425 285 P HA 0.025 nan 4.420 nan 0.000 0.268 285 P C -0.568 176.496 177.300 -0.393 0.000 1.208 285 P CA -0.236 62.544 63.100 -0.532 0.000 0.777 285 P CB 0.677 31.994 31.700 -0.639 0.000 0.875 286 S N 1.265 116.831 115.700 -0.223 0.000 2.614 286 S HA 0.085 4.588 4.470 0.055 0.000 0.265 286 S C 1.407 175.923 174.600 -0.139 0.000 1.303 286 S CA -0.652 57.474 58.200 -0.125 0.000 1.000 286 S CB 0.156 63.314 63.200 -0.069 0.000 0.935 286 S HN 0.385 nan 8.310 nan 0.000 0.551 287 I N 1.720 122.248 120.570 -0.070 0.000 2.315 287 I HA -0.236 3.967 4.170 0.055 0.000 0.251 287 I C 2.008 178.091 176.117 -0.058 0.000 1.125 287 I CA 1.797 63.062 61.300 -0.058 0.000 1.392 287 I CB -0.658 37.331 38.000 -0.018 0.000 1.065 287 I HN 0.883 nan 8.210 nan 0.000 0.424 288 D N -0.094 120.277 120.400 -0.048 0.000 2.350 288 D HA -0.205 4.468 4.640 0.055 0.000 0.216 288 D C 1.255 177.528 176.300 -0.045 0.000 0.968 288 D CA 0.804 54.784 54.000 -0.034 0.000 0.894 288 D CB -0.297 40.491 40.800 -0.020 0.000 0.909 288 D HN 0.414 nan 8.370 nan 0.000 0.520 289 K N 0.539 120.891 120.400 -0.081 0.000 2.455 289 K HA 0.130 4.484 4.320 0.055 0.000 0.206 289 K C 1.555 178.078 176.600 -0.129 0.000 1.027 289 K CA -0.195 56.043 56.287 -0.083 0.000 1.113 289 K CB 1.357 33.808 32.500 -0.082 0.000 0.850 289 K HN -0.103 nan 8.250 nan 0.000 0.503 290 V N 1.703 121.527 119.914 -0.150 0.000 2.453 290 V HA -0.302 3.851 4.120 0.055 0.000 0.252 290 V C 1.670 177.595 176.094 -0.281 0.000 1.068 290 V CA 1.952 64.128 62.300 -0.207 0.000 1.070 290 V CB -0.177 31.565 31.823 -0.135 0.000 0.664 290 V HN 0.311 nan 8.190 nan 0.000 0.461 291 K N 0.308 120.571 120.400 -0.229 0.000 2.439 291 K HA -0.035 4.318 4.320 0.055 0.000 0.197 291 K C 1.851 178.416 176.600 -0.059 0.000 1.041 291 K CA 1.320 57.487 56.287 -0.201 0.000 0.970 291 K CB -0.113 32.358 32.500 -0.047 0.000 0.773 291 K HN 0.735 nan 8.250 nan 0.000 0.479 292 S N -1.057 114.632 115.700 -0.018 0.000 2.540 292 S HA 0.022 4.525 4.470 0.055 0.000 0.218 292 S C 1.350 176.026 174.600 0.127 0.000 0.977 292 S CA -0.447 57.796 58.200 0.072 0.000 0.918 292 S CB -0.073 63.189 63.200 0.103 0.000 0.806 292 S HN 0.300 nan 8.310 nan 0.000 0.496 293 Y N 1.712 121.899 120.300 -0.188 0.000 2.222 293 Y HA 0.471 5.056 4.550 0.059 0.000 0.290 293 Y C 0.013 175.771 175.900 -0.237 0.000 1.123 293 Y CA -0.596 57.284 58.100 -0.366 0.000 1.120 293 Y CB -0.092 37.910 38.460 -0.765 0.000 1.060 293 Y HN 0.185 nan 8.280 nan 0.000 0.508 294 F N 2.256 122.161 119.950 -0.074 0.000 2.389 294 F HA 0.245 4.804 4.527 0.053 0.000 0.337 294 F C 0.536 176.337 175.800 0.003 0.000 1.112 294 F CA -0.930 57.005 58.000 -0.108 0.000 1.192 294 F CB 0.274 39.330 39.000 0.093 0.000 1.185 294 F HN -0.001 nan 8.300 nan 0.000 0.552 295 Q N 3.544 123.478 119.800 0.223 0.000 2.330 295 Q HA 0.020 4.393 4.340 0.055 0.000 0.279 295 Q C -1.524 174.665 176.000 0.316 0.000 1.024 295 Q CA -1.077 54.844 55.803 0.197 0.000 0.900 295 Q CB 0.578 29.399 28.738 0.138 0.000 1.221 295 Q HN 0.327 nan 8.270 nan 0.000 0.396 296 P HA -0.171 nan 4.420 nan 0.000 0.216 296 P C 1.099 178.573 177.300 0.290 0.000 1.150 296 P CA 1.711 64.982 63.100 0.284 0.000 0.837 296 P CB 0.194 32.009 31.700 0.191 0.000 0.786 297 G N -0.803 108.138 108.800 0.234 0.000 2.453 297 G HA2 -0.300 3.693 3.960 0.055 0.000 0.215 297 G HA3 -0.300 3.693 3.960 0.055 0.000 0.215 297 G C 1.420 176.465 174.900 0.241 0.000 1.201 297 G CA 0.545 45.764 45.100 0.199 0.000 0.784 297 G HN 0.203 nan 8.290 nan 0.000 0.545 298 F N 0.190 120.235 119.950 0.160 0.000 2.095 298 F HA -0.120 4.430 4.527 0.038 0.000 0.298 298 F C 2.357 178.336 175.800 0.298 0.000 1.104 298 F CA 1.573 59.676 58.000 0.172 0.000 1.232 298 F CB -0.399 38.665 39.000 0.106 0.000 0.987 298 F HN 0.182 nan 8.300 nan 0.000 0.475 299 Y N 1.021 121.501 120.300 0.299 0.000 2.207 299 Y HA -0.222 4.358 4.550 0.051 0.000 0.287 299 Y C 2.800 178.904 175.900 0.340 0.000 1.156 299 Y CA 1.645 59.965 58.100 0.367 0.000 1.182 299 Y CB -0.803 37.882 38.460 0.374 0.000 0.979 299 Y HN 0.255 nan 8.280 nan 0.000 0.521 300 S N -1.753 114.035 115.700 0.147 0.000 2.439 300 S HA -0.087 4.416 4.470 0.055 0.000 0.224 300 S C 1.791 176.343 174.600 -0.081 0.000 1.029 300 S CA 0.879 59.087 58.200 0.013 0.000 0.946 300 S CB -0.432 62.810 63.200 0.071 0.000 0.797 300 S HN 0.497 nan 8.310 nan 0.000 0.504 301 D N 0.809 121.160 120.400 -0.083 0.000 2.117 301 D HA -0.091 4.582 4.640 0.055 0.000 0.198 301 D C 1.614 177.744 176.300 -0.283 0.000 0.982 301 D CA 1.019 54.933 54.000 -0.143 0.000 0.828 301 D CB -0.387 40.367 40.800 -0.077 0.000 0.967 301 D HN 0.346 nan 8.370 nan 0.000 0.464 302 F N 1.736 121.321 119.950 -0.608 0.000 2.043 302 F HA -0.110 4.443 4.527 0.043 0.000 0.297 302 F C -0.979 174.389 175.800 -0.720 0.000 1.121 302 F CA 1.701 59.209 58.000 -0.821 0.000 1.199 302 F CB -1.267 36.867 39.000 -1.443 0.000 0.968 302 F HN 0.102 nan 8.300 nan 0.000 0.478 303 P HA -0.076 nan 4.420 nan 0.000 0.226 303 P C 1.022 178.075 177.300 -0.413 0.000 1.153 303 P CA 1.920 64.659 63.100 -0.600 0.000 0.777 303 P CB -0.156 31.335 31.700 -0.348 0.000 0.794 304 S N -3.008 112.488 115.700 -0.341 0.000 2.540 304 S HA 0.152 4.655 4.470 0.055 0.000 0.222 304 S C 0.744 175.206 174.600 -0.230 0.000 1.008 304 S CA -0.345 57.714 58.200 -0.235 0.000 0.939 304 S CB -0.452 62.654 63.200 -0.155 0.000 0.865 304 S HN -0.058 nan 8.310 nan 0.000 0.499 305 N N 2.396 120.922 118.700 -0.290 0.000 2.531 305 N HA 0.408 5.181 4.740 0.055 0.000 0.268 305 N C -2.358 172.976 175.510 -0.295 0.000 1.023 305 N CA -2.168 50.740 53.050 -0.237 0.000 0.896 305 N CB 2.116 40.497 38.487 -0.176 0.000 1.233 305 N HN -0.046 nan 8.380 nan 0.000 0.512 306 P HA -0.052 nan 4.420 nan 0.000 0.225 306 P C 0.628 177.800 177.300 -0.212 0.000 1.148 306 P CA 0.588 63.529 63.100 -0.266 0.000 0.779 306 P CB 0.370 31.946 31.700 -0.205 0.000 0.780 307 A N -0.439 122.283 122.820 -0.163 0.000 2.208 307 A HA -0.034 4.319 4.320 0.055 0.000 0.209 307 A C 1.127 178.654 177.584 -0.094 0.000 1.161 307 A CA -0.115 51.854 52.037 -0.113 0.000 0.782 307 A CB -1.486 17.465 19.000 -0.080 0.000 0.816 307 A HN 0.225 nan 8.150 nan 0.000 0.477 308 N N 1.252 119.875 118.700 -0.128 0.000 2.359 308 N HA 0.010 4.783 4.740 0.055 0.000 0.261 308 N C -1.093 174.419 175.510 0.004 0.000 1.267 308 N CA -0.627 52.391 53.050 -0.053 0.000 0.864 308 N CB 0.898 39.312 38.487 -0.122 0.000 1.063 308 N HN 0.082 nan 8.380 nan 0.000 0.474 309 P HA -0.194 nan 4.420 nan 0.000 0.216 309 P C 1.097 178.482 177.300 0.142 0.000 1.150 309 P CA 1.160 64.311 63.100 0.086 0.000 0.837 309 P CB -0.096 31.674 31.700 0.116 0.000 0.786 310 F N 1.727 121.760 119.950 0.138 0.000 2.163 310 F HA -0.009 4.541 4.527 0.039 0.000 0.297 310 F C 2.669 178.535 175.800 0.110 0.000 1.094 310 F CA 0.964 59.057 58.000 0.155 0.000 1.290 310 F CB -0.848 38.346 39.000 0.323 0.000 1.017 310 F HN -0.294 nan 8.300 nan 0.000 0.483 311 R N -0.021 120.473 120.500 -0.010 0.000 2.096 311 R HA -0.164 4.209 4.340 0.055 0.000 0.235 311 R C 2.242 178.357 176.300 -0.309 0.000 1.127 311 R CA 1.581 57.530 56.100 -0.250 0.000 0.968 311 R CB -0.239 29.742 30.300 -0.532 0.000 0.861 311 R HN 0.327 nan 8.270 nan 0.000 0.440 312 Q N 0.341 120.005 119.800 -0.226 0.000 2.119 312 Q HA -0.140 4.233 4.340 0.055 0.000 0.201 312 Q C 1.468 177.290 176.000 -0.296 0.000 0.972 312 Q CA 1.343 57.010 55.803 -0.226 0.000 0.847 312 Q CB -0.065 28.570 28.738 -0.171 0.000 0.903 312 Q HN 0.445 nan 8.270 nan 0.000 0.433 313 D N 0.536 120.738 120.400 -0.331 0.000 2.144 313 D HA -0.072 4.601 4.640 0.055 0.000 0.200 313 D C 2.116 178.206 176.300 -0.349 0.000 0.978 313 D CA 0.572 54.297 54.000 -0.458 0.000 0.833 313 D CB -0.086 40.542 40.800 -0.288 0.000 0.961 313 D HN 0.189 nan 8.370 nan 0.000 0.470 314 L N 0.716 121.684 121.223 -0.426 0.000 2.027 314 L HA -0.129 4.244 4.340 0.055 0.000 0.206 314 L C 2.564 179.287 176.870 -0.245 0.000 1.074 314 L CA 1.078 55.667 54.840 -0.418 0.000 0.745 314 L CB -0.457 41.231 42.059 -0.619 0.000 0.898 314 L HN -0.023 nan 8.230 nan 0.000 0.433 315 A N 0.088 122.766 122.820 -0.236 0.000 1.908 315 A HA -0.247 4.106 4.320 0.055 0.000 0.218 315 A C 2.341 179.856 177.584 -0.115 0.000 1.181 315 A CA 1.659 53.601 52.037 -0.159 0.000 0.627 315 A CB -0.578 18.320 19.000 -0.170 0.000 0.818 315 A HN 0.319 nan 8.150 nan 0.000 0.445 316 R N -0.375 120.036 120.500 -0.149 0.000 2.241 316 R HA -0.030 4.343 4.340 0.055 0.000 0.224 316 R C 0.357 176.639 176.300 -0.030 0.000 1.101 316 R CA 1.033 57.074 56.100 -0.098 0.000 0.995 316 R CB -0.107 30.096 30.300 -0.162 0.000 0.870 316 R HN 0.498 nan 8.270 nan 0.000 0.463 317 N N 0.579 119.268 118.700 -0.020 0.000 2.273 317 N HA 0.050 4.823 4.740 0.055 0.000 0.231 317 N C -0.657 174.921 175.510 0.115 0.000 1.134 317 N CA -0.047 53.034 53.050 0.053 0.000 0.856 317 N CB 0.388 38.926 38.487 0.084 0.000 1.068 317 N HN 0.112 nan 8.380 nan 0.000 0.510 318 N N 0.679 119.412 118.700 0.056 0.000 2.444 318 N HA 0.188 4.961 4.740 0.055 0.000 0.255 318 N C 0.409 175.983 175.510 0.107 0.000 1.255 318 N CA 0.112 53.220 53.050 0.096 0.000 0.933 318 N CB 1.298 39.817 38.487 0.054 0.000 1.143 318 N HN 0.104 nan 8.380 nan 0.000 0.453 319 L N 2.319 123.655 121.223 0.188 0.000 3.083 319 L HA 0.282 4.655 4.340 0.055 0.000 0.286 319 L C 0.856 178.060 176.870 0.558 0.000 1.307 319 L CA 0.065 55.072 54.840 0.279 0.000 0.897 319 L CB 0.179 42.376 42.059 0.229 0.000 1.306 319 L HN 0.350 nan 8.230 nan 0.000 0.569 320 L N -1.228 120.221 121.223 0.377 0.000 2.445 320 L HA 0.182 4.555 4.340 0.055 0.000 0.207 320 L C 0.832 177.898 176.870 0.327 0.000 1.053 320 L CA 0.130 55.111 54.840 0.234 0.000 0.841 320 L CB 0.256 42.337 42.059 0.037 0.000 1.074 320 L HN 0.273 nan 8.230 nan 0.000 0.479 321 E N 2.289 122.700 120.200 0.353 0.000 2.148 321 E HA 0.044 4.427 4.350 0.055 0.000 0.308 321 E C -1.112 175.753 176.600 0.442 0.000 1.278 321 E CA -0.106 56.468 56.400 0.290 0.000 1.368 321 E CB -0.045 29.749 29.700 0.156 0.000 1.229 321 E HN 0.271 nan 8.360 nan 0.000 0.494 322 W N -0.529 120.851 121.300 0.133 0.000 2.926 322 W HA 0.579 5.273 4.660 0.055 0.000 0.361 322 W C -1.982 174.573 176.519 0.061 0.000 1.195 322 W CA -1.507 55.873 57.345 0.059 0.000 1.177 322 W CB 0.536 29.994 29.460 -0.002 0.000 1.453 322 W HN -0.024 nan 8.180 nan 0.000 0.571 323 A N 2.774 125.577 122.820 -0.028 0.000 2.399 323 A HA 0.692 5.045 4.320 0.055 0.000 0.327 323 A C -2.582 174.756 177.584 -0.409 0.000 1.367 323 A CA -1.497 50.380 52.037 -0.267 0.000 0.842 323 A CB 0.241 19.190 19.000 -0.086 0.000 1.142 323 A HN 0.175 nan 8.150 nan 0.000 0.495 324 P HA 0.123 nan 4.420 nan 0.000 0.265 324 P C 0.320 177.424 177.300 -0.327 0.000 1.193 324 P CA 0.372 63.002 63.100 -0.783 0.000 0.765 324 P CB 0.870 31.828 31.700 -1.237 0.000 0.823 325 Q N 1.397 121.118 119.800 -0.132 0.000 2.350 325 Q HA 0.099 4.472 4.340 0.055 0.000 0.225 325 Q C 0.008 175.977 176.000 -0.052 0.000 0.878 325 Q CA 0.873 56.633 55.803 -0.072 0.000 0.935 325 Q CB 0.101 28.831 28.738 -0.013 0.000 1.099 325 Q HN 0.350 nan 8.270 nan 0.000 0.527 326 T N 2.875 117.400 114.554 -0.049 0.000 2.889 326 T HA 0.363 4.746 4.350 0.055 0.000 0.291 326 T C -2.635 172.031 174.700 -0.057 0.000 0.995 326 T CA -1.379 60.704 62.100 -0.030 0.000 1.092 326 T CB 1.199 70.064 68.868 -0.005 0.000 0.954 326 T HN 0.018 nan 8.240 nan 0.000 0.506 327 P HA 0.152 nan 4.420 nan 0.000 0.261 327 P C -0.655 176.622 177.300 -0.037 0.000 1.203 327 P CA 0.183 63.262 63.100 -0.034 0.000 0.767 327 P CB 0.172 31.865 31.700 -0.012 0.000 0.785 328 T N 4.286 118.805 114.554 -0.059 0.000 2.863 328 T HA 0.564 4.947 4.350 0.055 0.000 0.285 328 T C -0.844 173.840 174.700 -0.026 0.000 1.009 328 T CA -0.436 61.631 62.100 -0.055 0.000 0.989 328 T CB 1.037 69.831 68.868 -0.122 0.000 1.004 328 T HN 0.086 nan 8.240 nan 0.000 0.455 329 L N 3.878 125.101 121.223 -0.001 0.000 2.415 329 L HA 0.530 4.903 4.340 0.055 0.000 0.268 329 L C -1.301 175.594 176.870 0.041 0.000 0.984 329 L CA -0.589 54.264 54.840 0.022 0.000 0.853 329 L CB 0.682 42.762 42.059 0.034 0.000 1.215 329 L HN 0.597 nan 8.230 nan 0.000 0.419 330 L N 4.684 125.934 121.223 0.045 0.000 2.290 330 L HA 0.432 4.805 4.340 0.055 0.000 0.284 330 L C 0.017 176.959 176.870 0.122 0.000 1.078 330 L CA -0.262 54.630 54.840 0.087 0.000 0.815 330 L CB 1.196 43.298 42.059 0.072 0.000 1.162 330 L HN 0.661 nan 8.230 nan 0.000 0.435 331 c N 2.930 121.624 118.600 0.156 0.000 2.529 331 c HA 1.008 5.611 4.570 0.055 0.000 0.329 331 c C 0.402 174.594 174.090 0.170 0.000 1.194 331 c CA 0.235 56.649 56.329 0.141 0.000 1.779 331 c CB 1.009 43.593 42.510 0.124 0.000 2.322 331 c HN 1.019 nan 8.230 nan 0.000 0.500 332 G N 1.619 110.504 108.800 0.142 0.000 2.340 332 G HA2 0.539 4.532 3.960 0.055 0.000 0.299 332 G HA3 0.539 4.532 3.960 0.055 0.000 0.299 332 G C -1.619 173.352 174.900 0.120 0.000 1.291 332 G CA 0.341 45.531 45.100 0.150 0.000 0.841 332 G HN 1.233 nan 8.290 nan 0.000 0.500 333 S N -1.320 114.453 115.700 0.123 0.000 2.536 333 S HA 0.609 5.112 4.470 0.055 0.000 0.287 333 S C 0.921 175.573 174.600 0.087 0.000 1.101 333 S CA 0.338 58.597 58.200 0.099 0.000 0.950 333 S CB 1.801 65.062 63.200 0.102 0.000 1.056 333 S HN 0.852 nan 8.310 nan 0.000 0.481 334 S N 3.276 119.016 115.700 0.067 0.000 2.547 334 S HA -0.005 4.498 4.470 0.055 0.000 0.235 334 S C 1.173 175.804 174.600 0.051 0.000 0.980 334 S CA 0.856 59.088 58.200 0.053 0.000 0.941 334 S CB -0.478 62.747 63.200 0.042 0.000 0.763 334 S HN 0.804 nan 8.310 nan 0.000 0.532 335 N N 0.809 119.547 118.700 0.064 0.000 2.373 335 N HA 0.018 4.791 4.740 0.055 0.000 0.181 335 N C 0.018 175.573 175.510 0.075 0.000 1.082 335 N CA 0.003 53.092 53.050 0.065 0.000 0.885 335 N CB 0.220 38.752 38.487 0.074 0.000 0.977 335 N HN 0.134 nan 8.380 nan 0.000 0.462 336 D N 0.838 121.293 120.400 0.092 0.000 2.363 336 D HA 0.066 4.739 4.640 0.055 0.000 0.263 336 D C 0.281 176.604 176.300 0.038 0.000 1.258 336 D CA 0.021 54.086 54.000 0.109 0.000 0.907 336 D CB 0.856 41.756 40.800 0.168 0.000 1.107 336 D HN 0.243 nan 8.370 nan 0.000 0.495 337 A N 3.080 125.900 122.820 -0.001 0.000 2.267 337 A HA 0.046 4.399 4.320 0.055 0.000 0.213 337 A C 1.864 179.372 177.584 -0.126 0.000 1.192 337 A CA 0.172 52.171 52.037 -0.064 0.000 0.851 337 A CB 0.348 19.302 19.000 -0.077 0.000 0.881 337 A HN 0.533 nan 8.150 nan 0.000 0.494 338 T N -0.859 113.605 114.554 -0.150 0.000 2.939 338 T HA 0.129 4.512 4.350 0.055 0.000 0.254 338 T C 0.349 174.883 174.700 -0.277 0.000 1.041 338 T CA 1.186 63.137 62.100 -0.249 0.000 1.142 338 T CB 0.116 68.763 68.868 -0.369 0.000 0.874 338 T HN 0.017 nan 8.240 nan 0.000 0.452 339 V N 3.557 123.318 119.914 -0.255 0.000 2.380 339 V HA 0.316 4.469 4.120 0.055 0.000 0.268 339 V C -2.741 173.330 176.094 -0.039 0.000 1.008 339 V CA -2.156 60.054 62.300 -0.151 0.000 0.823 339 V CB 1.210 32.952 31.823 -0.134 0.000 1.053 339 V HN 0.129 nan 8.190 nan 0.000 0.446 340 P HA -0.012 nan 4.420 nan 0.000 0.264 340 P C 0.839 178.149 177.300 0.017 0.000 1.183 340 P CA 0.003 63.098 63.100 -0.008 0.000 0.763 340 P CB 0.746 32.432 31.700 -0.023 0.000 0.807 341 L N 4.604 125.852 121.223 0.042 0.000 2.450 341 L HA -0.150 4.223 4.340 0.055 0.000 0.224 341 L C 2.032 178.937 176.870 0.058 0.000 1.149 341 L CA 1.684 56.564 54.840 0.066 0.000 0.816 341 L CB -0.983 41.118 42.059 0.070 0.000 0.932 341 L HN 0.322 nan 8.230 nan 0.000 0.449 342 K N -0.607 119.812 120.400 0.032 0.000 2.160 342 K HA -0.243 4.110 4.320 0.055 0.000 0.206 342 K C 1.811 178.434 176.600 0.037 0.000 1.047 342 K CA 1.558 57.858 56.287 0.023 0.000 0.930 342 K CB -0.135 32.368 32.500 0.006 0.000 0.720 342 K HN 0.507 nan 8.250 nan 0.000 0.450 343 N N 0.547 119.275 118.700 0.047 0.000 2.069 343 N HA -0.194 4.579 4.740 0.055 0.000 0.191 343 N C 1.769 177.418 175.510 0.231 0.000 1.031 343 N CA 1.619 54.719 53.050 0.084 0.000 0.852 343 N CB -0.242 38.221 38.487 -0.040 0.000 1.018 343 N HN 0.345 nan 8.380 nan 0.000 0.423 344 A N 1.164 124.139 122.820 0.259 0.000 1.898 344 A HA -0.142 4.211 4.320 0.055 0.000 0.216 344 A C 2.196 179.822 177.584 0.071 0.000 1.181 344 A CA 1.150 53.345 52.037 0.264 0.000 0.620 344 A CB -0.516 18.634 19.000 0.250 0.000 0.819 344 A HN 0.328 nan 8.150 nan 0.000 0.442 345 Q N -0.893 118.934 119.800 0.045 0.000 2.050 345 Q HA -0.121 4.253 4.340 0.055 0.000 0.202 345 Q C 2.194 178.158 176.000 -0.061 0.000 0.980 345 Q CA 2.030 57.828 55.803 -0.008 0.000 0.840 345 Q CB -0.376 28.364 28.738 0.002 0.000 0.898 345 Q HN 0.647 nan 8.270 nan 0.000 0.424 346 T N 0.742 115.265 114.554 -0.052 0.000 2.746 346 T HA -0.168 4.215 4.350 0.055 0.000 0.267 346 T C 1.873 176.439 174.700 -0.223 0.000 1.039 346 T CA 1.180 63.223 62.100 -0.096 0.000 1.142 346 T CB -0.341 68.496 68.868 -0.051 0.000 0.866 346 T HN 0.407 nan 8.240 nan 0.000 0.444 347 A N 1.835 124.497 122.820 -0.263 0.000 1.883 347 A HA -0.076 4.277 4.320 0.055 0.000 0.217 347 A C 2.241 179.174 177.584 -1.085 0.000 1.186 347 A CA 1.229 52.842 52.037 -0.707 0.000 0.624 347 A CB -0.722 17.991 19.000 -0.478 0.000 0.822 347 A HN 0.392 nan 8.150 nan 0.000 0.444 348 I N 0.065 120.348 120.570 -0.479 0.000 2.163 348 I HA -0.291 3.912 4.170 0.055 0.000 0.243 348 I C 2.976 178.965 176.117 -0.214 0.000 1.085 348 I CA 1.625 62.788 61.300 -0.228 0.000 1.347 348 I CB -1.703 36.256 38.000 -0.068 0.000 1.044 348 I HN 0.383 nan 8.210 nan 0.000 0.408 349 A N 0.492 123.191 122.820 -0.201 0.000 1.883 349 A HA -0.198 4.155 4.320 0.055 0.000 0.217 349 A C 2.599 180.082 177.584 -0.167 0.000 1.186 349 A CA 2.298 54.251 52.037 -0.140 0.000 0.624 349 A CB -0.850 18.083 19.000 -0.111 0.000 0.822 349 A HN 0.445 nan 8.150 nan 0.000 0.444 350 S N -0.456 115.073 115.700 -0.284 0.000 2.368 350 S HA -0.114 4.389 4.470 0.055 0.000 0.225 350 S C 1.623 176.132 174.600 -0.150 0.000 1.030 350 S CA 1.580 59.631 58.200 -0.248 0.000 0.999 350 S CB -0.533 62.464 63.200 -0.338 0.000 0.844 350 S HN 0.527 nan 8.310 nan 0.000 0.459 351 F N 2.022 121.858 119.950 -0.190 0.000 2.113 351 F HA -0.059 4.501 4.527 0.054 0.000 0.297 351 F C 2.604 178.300 175.800 -0.174 0.000 1.103 351 F CA 0.600 58.443 58.000 -0.261 0.000 1.248 351 F CB -1.383 37.408 39.000 -0.349 0.000 0.999 351 F HN 0.238 nan 8.300 nan 0.000 0.475 352 Q N -0.365 119.465 119.800 0.051 0.000 2.135 352 Q HA -0.265 4.108 4.340 0.055 0.000 0.204 352 Q C 2.113 178.108 176.000 -0.009 0.000 0.981 352 Q CA 1.572 57.379 55.803 0.006 0.000 0.856 352 Q CB -0.412 28.320 28.738 -0.011 0.000 0.902 352 Q HN 0.312 nan 8.270 nan 0.000 0.425 353 Q N 1.001 120.789 119.800 -0.019 0.000 2.291 353 Q HA -0.069 4.304 4.340 0.055 0.000 0.205 353 Q C 0.844 176.840 176.000 -0.008 0.000 0.970 353 Q CA 1.239 57.031 55.803 -0.019 0.000 0.876 353 Q CB 0.201 28.921 28.738 -0.030 0.000 0.935 353 Q HN 0.140 nan 8.270 nan 0.000 0.455 354 R N -1.511 118.990 120.500 0.002 0.000 2.426 354 R HA 0.260 4.633 4.340 0.055 0.000 0.263 354 R C 0.386 176.681 176.300 -0.008 0.000 0.961 354 R CA 0.519 56.623 56.100 0.006 0.000 1.086 354 R CB 0.296 30.611 30.300 0.025 0.000 1.186 354 R HN 0.338 nan 8.270 nan 0.000 0.537 355 G N 0.422 109.214 108.800 -0.013 0.000 2.141 355 G HA2 -0.272 3.721 3.960 0.055 0.000 0.242 355 G HA3 -0.272 3.721 3.960 0.055 0.000 0.242 355 G C -0.070 174.808 174.900 -0.036 0.000 0.982 355 G CA 0.398 45.486 45.100 -0.021 0.000 0.662 355 G HN 0.331 nan 8.290 nan 0.000 0.527 356 S N -0.090 115.582 115.700 -0.047 0.000 2.454 356 S HA 0.611 5.114 4.470 0.055 0.000 0.306 356 S C 0.713 175.279 174.600 -0.055 0.000 1.100 356 S CA 0.160 58.311 58.200 -0.082 0.000 1.087 356 S CB 0.763 63.857 63.200 -0.178 0.000 1.019 356 S HN 0.738 nan 8.310 nan 0.000 0.480 357 N N 3.346 122.012 118.700 -0.058 0.000 2.238 357 N HA 0.155 4.928 4.740 0.055 0.000 0.235 357 N C 0.588 176.069 175.510 -0.049 0.000 1.209 357 N CA -0.382 52.646 53.050 -0.038 0.000 0.879 357 N CB 0.354 38.826 38.487 -0.026 0.000 1.136 357 N HN 0.387 nan 8.380 nan 0.000 0.517 358 Q N 0.082 119.830 119.800 -0.087 0.000 2.432 358 Q HA 0.165 4.538 4.340 0.055 0.000 0.205 358 Q C -0.132 175.811 176.000 -0.094 0.000 0.945 358 Q CA 0.357 56.104 55.803 -0.094 0.000 0.924 358 Q CB 0.618 29.278 28.738 -0.130 0.000 1.016 358 Q HN 0.320 nan 8.270 nan 0.000 0.503 359 V N 0.907 120.770 119.914 -0.084 0.000 2.394 359 V HA 0.668 4.821 4.120 0.055 0.000 0.282 359 V C 0.015 176.111 176.094 0.002 0.000 1.031 359 V CA -0.744 61.529 62.300 -0.046 0.000 0.881 359 V CB 1.307 33.131 31.823 0.002 0.000 0.982 359 V HN 0.105 nan 8.190 nan 0.000 0.451 360 A N 4.583 127.405 122.820 0.004 0.000 2.346 360 A HA 1.004 5.357 4.320 0.055 0.000 0.313 360 A C -1.163 176.438 177.584 0.029 0.000 1.140 360 A CA -0.669 51.377 52.037 0.015 0.000 0.826 360 A CB 1.742 20.749 19.000 0.013 0.000 1.332 360 A HN 0.894 nan 8.150 nan 0.000 0.457 361 L N 0.468 121.711 121.223 0.033 0.000 2.401 361 L HA 0.839 5.212 4.340 0.055 0.000 0.266 361 L C -1.234 175.664 176.870 0.047 0.000 0.991 361 L CA -0.645 54.223 54.840 0.047 0.000 0.818 361 L CB 1.946 44.033 42.059 0.046 0.000 1.321 361 L HN 0.834 nan 8.230 nan 0.000 0.413 362 V N 3.591 123.540 119.914 0.058 0.000 2.760 362 V HA 0.643 4.796 4.120 0.055 0.000 0.309 362 V C -1.881 174.252 176.094 0.064 0.000 1.077 362 V CA -0.322 62.011 62.300 0.054 0.000 0.910 362 V CB 2.069 33.923 31.823 0.052 0.000 1.008 362 V HN 0.940 nan 8.190 nan 0.000 0.424 363 D N 3.171 123.604 120.400 0.056 0.000 2.391 363 D HA 0.440 5.113 4.640 0.055 0.000 0.245 363 D C 0.648 176.980 176.300 0.054 0.000 1.069 363 D CA 0.245 54.281 54.000 0.059 0.000 0.831 363 D CB 2.324 43.156 40.800 0.052 0.000 1.204 363 D HN 0.729 nan 8.370 nan 0.000 0.503 364 T N 0.337 114.926 114.554 0.060 0.000 3.145 364 T HA 0.378 4.761 4.350 0.055 0.000 0.255 364 T C 1.016 175.747 174.700 0.051 0.000 1.039 364 T CA -0.347 61.784 62.100 0.052 0.000 0.928 364 T CB -0.015 68.885 68.868 0.053 0.000 1.029 364 T HN 0.302 nan 8.240 nan 0.000 0.554 365 G N 1.397 110.229 108.800 0.054 0.000 2.594 365 G HA2 0.342 4.335 3.960 0.055 0.000 0.243 365 G HA3 0.342 4.335 3.960 0.055 0.000 0.243 365 G C 1.127 176.052 174.900 0.042 0.000 1.229 365 G CA 0.107 45.238 45.100 0.052 0.000 0.843 365 G HN 0.367 nan 8.290 nan 0.000 0.578 366 T N -2.177 112.402 114.554 0.041 0.000 3.035 366 T HA 0.206 4.589 4.350 0.055 0.000 0.268 366 T C 1.988 176.705 174.700 0.029 0.000 1.109 366 T CA 1.142 63.263 62.100 0.033 0.000 1.119 366 T CB -0.147 68.740 68.868 0.033 0.000 0.900 366 T HN 2.130 nan 8.240 nan 0.000 0.503 367 G N 1.222 110.040 108.800 0.031 0.000 2.179 367 G HA2 -0.252 3.741 3.960 0.055 0.000 0.260 367 G HA3 -0.252 3.741 3.960 0.055 0.000 0.260 367 G C -0.038 174.876 174.900 0.023 0.000 0.977 367 G CA 0.052 45.168 45.100 0.026 0.000 0.641 367 G HN 0.765 nan 8.290 nan 0.000 0.533 368 N N 0.562 119.277 118.700 0.026 0.000 2.469 368 N HA 0.618 5.391 4.740 0.055 0.000 0.253 368 N C 1.314 176.839 175.510 0.025 0.000 0.970 368 N CA 0.447 53.511 53.050 0.023 0.000 0.940 368 N CB 1.210 39.711 38.487 0.023 0.000 1.128 368 N HN 0.414 nan 8.380 nan 0.000 0.503 369 A N 2.668 125.501 122.820 0.021 0.000 2.076 369 A HA -0.143 4.210 4.320 0.055 0.000 0.220 369 A C 2.037 179.635 177.584 0.024 0.000 1.160 369 A CA 1.705 53.755 52.037 0.021 0.000 0.653 369 A CB -0.353 18.656 19.000 0.016 0.000 0.801 369 A HN 0.660 nan 8.150 nan 0.000 0.455 370 S N -0.495 115.219 115.700 0.023 0.000 2.474 370 S HA -0.123 4.380 4.470 0.055 0.000 0.235 370 S C 1.049 175.668 174.600 0.032 0.000 0.997 370 S CA 1.386 59.600 58.200 0.024 0.000 0.949 370 S CB -0.382 62.830 63.200 0.020 0.000 0.766 370 S HN 0.602 nan 8.310 nan 0.000 0.517 371 D N 0.928 121.351 120.400 0.037 0.000 2.379 371 D HA 0.141 4.814 4.640 0.055 0.000 0.208 371 D C -0.227 176.110 176.300 0.061 0.000 1.065 371 D CA -0.041 53.988 54.000 0.049 0.000 0.848 371 D CB -0.267 40.562 40.800 0.049 0.000 0.949 371 D HN 0.321 nan 8.370 nan 0.000 0.509 372 N N 1.319 120.049 118.700 0.049 0.000 2.357 372 N HA 0.085 4.858 4.740 0.055 0.000 0.257 372 N C -0.140 175.406 175.510 0.060 0.000 1.250 372 N CA 0.548 53.626 53.050 0.048 0.000 0.862 372 N CB 0.779 39.283 38.487 0.029 0.000 1.066 372 N HN -0.081 nan 8.380 nan 0.000 0.468 373 S N -0.105 115.636 115.700 0.069 0.000 2.622 373 S HA 0.499 5.002 4.470 0.055 0.000 0.275 373 S C 0.312 174.937 174.600 0.042 0.000 1.112 373 S CA -0.160 58.092 58.200 0.086 0.000 0.837 373 S CB 0.249 63.564 63.200 0.191 0.000 1.082 373 S HN 0.478 nan 8.310 nan 0.000 0.456 374 A N 1.770 124.527 122.820 -0.105 0.000 2.019 374 A HA 0.149 4.502 4.320 0.055 0.000 0.219 374 A C 1.253 178.734 177.584 -0.170 0.000 1.164 374 A CA 1.444 53.287 52.037 -0.322 0.000 0.644 374 A CB -0.854 17.615 19.000 -0.885 0.000 0.805 374 A HN 0.778 nan 8.150 nan 0.000 0.449 375 F N -0.325 119.697 119.950 0.121 0.000 2.661 375 F HA 0.161 4.722 4.527 0.056 0.000 0.298 375 F C 2.405 178.318 175.800 0.188 0.000 1.137 375 F CA 0.493 58.622 58.000 0.216 0.000 1.454 375 F CB -0.109 38.988 39.000 0.161 0.000 1.103 375 F HN 0.234 nan 8.300 nan 0.000 0.577 376 A N -0.889 122.103 122.820 0.286 0.000 2.168 376 A HA -0.184 4.169 4.320 0.055 0.000 0.215 376 A C 1.853 179.581 177.584 0.240 0.000 1.152 376 A CA 1.234 53.402 52.037 0.217 0.000 0.716 376 A CB -0.987 18.109 19.000 0.160 0.000 0.794 376 A HN 0.452 nan 8.150 nan 0.000 0.465 377 H N -0.118 119.058 119.070 0.175 0.000 2.299 377 H HA -0.074 4.515 4.556 0.056 0.000 0.302 377 H C 1.686 177.187 175.328 0.288 0.000 1.078 377 H CA 2.368 58.546 56.048 0.217 0.000 1.323 377 H CB -0.185 29.698 29.762 0.201 0.000 1.381 377 H HN 0.376 nan 8.280 nan 0.000 0.498 378 M N -0.094 119.634 119.600 0.214 0.000 2.358 378 M HA -0.049 4.464 4.480 0.055 0.000 0.264 378 M C 2.106 178.368 176.300 -0.064 0.000 1.064 378 M CA 0.984 56.322 55.300 0.064 0.000 1.093 378 M CB -0.287 32.397 32.600 0.140 0.000 1.401 378 M HN 0.243 nan 8.290 nan 0.000 0.440 379 L N -0.684 120.557 121.223 0.029 0.000 2.217 379 L HA -0.127 4.246 4.340 0.055 0.000 0.211 379 L C 2.449 179.298 176.870 -0.035 0.000 1.107 379 L CA 1.458 56.301 54.840 0.005 0.000 0.783 379 L CB -1.416 40.678 42.059 0.058 0.000 0.919 379 L HN 0.473 nan 8.230 nan 0.000 0.442 380 T N -2.763 111.776 114.554 -0.026 0.000 2.995 380 T HA -0.182 4.201 4.350 0.055 0.000 0.269 380 T C 1.784 176.434 174.700 -0.083 0.000 1.091 380 T CA 0.835 62.934 62.100 -0.001 0.000 1.128 380 T CB -0.058 68.868 68.868 0.096 0.000 0.891 380 T HN 0.254 nan 8.240 nan 0.000 0.492 381 K N 1.325 121.517 120.400 -0.346 0.000 1.969 381 K HA -0.221 4.132 4.320 0.055 0.000 0.216 381 K C 2.474 178.978 176.600 -0.160 0.000 1.048 381 K CA 2.034 58.048 56.287 -0.456 0.000 0.948 381 K CB -0.307 31.665 32.500 -0.880 0.000 0.726 381 K HN 0.541 nan 8.250 nan 0.000 0.442 382 E N -0.236 119.871 120.200 -0.155 0.000 2.107 382 E HA -0.115 4.268 4.350 0.055 0.000 0.191 382 E C 1.911 178.481 176.600 -0.050 0.000 0.982 382 E CA 1.135 57.478 56.400 -0.095 0.000 0.809 382 E CB 0.095 29.739 29.700 -0.093 0.000 0.756 382 E HN 0.260 nan 8.360 nan 0.000 0.459 383 S N -0.090 115.588 115.700 -0.036 0.000 2.359 383 S HA -0.196 4.307 4.470 0.055 0.000 0.224 383 S C 2.059 176.667 174.600 0.013 0.000 1.035 383 S CA 1.224 59.421 58.200 -0.006 0.000 1.018 383 S CB -0.375 62.829 63.200 0.007 0.000 0.876 383 S HN 0.470 nan 8.310 nan 0.000 0.448 384 c N 1.253 119.871 118.600 0.029 0.000 2.457 384 c HA 0.079 4.682 4.570 0.055 0.000 0.278 384 c C 2.470 176.597 174.090 0.061 0.000 1.309 384 c CA -0.080 56.287 56.329 0.063 0.000 1.735 384 c CB -1.274 41.300 42.510 0.106 0.000 1.992 384 c HN 0.502 nan 8.230 nan 0.000 0.493 385 I N 0.785 121.384 120.570 0.048 0.000 2.118 385 I HA -0.173 4.030 4.170 0.055 0.000 0.241 385 I C 2.524 178.632 176.117 -0.014 0.000 1.070 385 I CA 1.741 63.056 61.300 0.025 0.000 1.327 385 I CB -1.511 36.462 38.000 -0.045 0.000 1.034 385 I HN 0.145 nan 8.210 nan 0.000 0.405 386 V N 0.490 120.394 119.914 -0.018 0.000 2.287 386 V HA -0.248 3.905 4.120 0.055 0.000 0.248 386 V C 2.657 178.752 176.094 0.003 0.000 1.053 386 V CA 1.470 63.761 62.300 -0.016 0.000 1.027 386 V CB -0.543 31.273 31.823 -0.012 0.000 0.646 386 V HN 0.187 nan 8.190 nan 0.000 0.447 387 V N 0.643 120.567 119.914 0.017 0.000 2.261 387 V HA -0.215 3.938 4.120 0.055 0.000 0.246 387 V C 2.558 178.671 176.094 0.031 0.000 1.047 387 V CA 2.229 64.545 62.300 0.027 0.000 1.015 387 V CB -0.639 31.205 31.823 0.036 0.000 0.642 387 V HN 0.567 nan 8.190 nan 0.000 0.446 388 V N -0.655 119.282 119.914 0.038 0.000 2.490 388 V HA -0.225 3.928 4.120 0.055 0.000 0.250 388 V C 2.427 178.534 176.094 0.023 0.000 1.061 388 V CA 2.264 64.588 62.300 0.041 0.000 1.064 388 V CB -0.986 30.873 31.823 0.060 0.000 0.670 388 V HN 0.482 nan 8.190 nan 0.000 0.461 389 R N 0.462 120.958 120.500 -0.006 0.000 2.066 389 R HA -0.162 4.211 4.340 0.055 0.000 0.232 389 R C 2.089 178.411 176.300 0.035 0.000 1.131 389 R CA 2.221 58.302 56.100 -0.031 0.000 0.955 389 R CB -0.432 29.812 30.300 -0.092 0.000 0.851 389 R HN 0.572 nan 8.270 nan 0.000 0.432 390 D N 0.277 120.696 120.400 0.033 0.000 2.144 390 D HA -0.135 4.538 4.640 0.055 0.000 0.200 390 D C 1.889 178.216 176.300 0.046 0.000 0.978 390 D CA 1.207 55.234 54.000 0.045 0.000 0.833 390 D CB -0.096 40.724 40.800 0.034 0.000 0.961 390 D HN 0.411 nan 8.370 nan 0.000 0.470 391 Q N -0.858 118.966 119.800 0.041 0.000 2.302 391 Q HA 0.078 4.451 4.340 0.055 0.000 0.202 391 Q C 1.498 177.523 176.000 0.042 0.000 0.936 391 Q CA 0.434 56.260 55.803 0.039 0.000 0.886 391 Q CB 0.612 29.371 28.738 0.035 0.000 0.986 391 Q HN 0.154 nan 8.270 nan 0.000 0.487 392 L N -1.535 119.717 121.223 0.049 0.000 2.691 392 L HA 0.127 4.500 4.340 0.055 0.000 0.185 392 L C 1.512 178.427 176.870 0.075 0.000 1.081 392 L CA 0.724 55.595 54.840 0.052 0.000 0.865 392 L CB -0.327 41.758 42.059 0.043 0.000 1.370 392 L HN 0.037 nan 8.230 nan 0.000 0.488 393 L N 0.439 121.716 121.223 0.089 0.000 1.971 393 L HA -0.235 4.138 4.340 0.055 0.000 0.215 393 L C 2.107 179.120 176.870 0.237 0.000 1.072 393 L CA 1.873 56.810 54.840 0.162 0.000 0.758 393 L CB -1.044 41.074 42.059 0.098 0.000 0.889 393 L HN 0.321 nan 8.230 nan 0.000 0.433 394 D N 0.372 120.909 120.400 0.229 0.000 2.149 394 D HA -0.172 4.501 4.640 0.055 0.000 0.198 394 D C 2.172 178.538 176.300 0.110 0.000 0.990 394 D CA 1.295 55.414 54.000 0.198 0.000 0.839 394 D CB -0.104 40.787 40.800 0.151 0.000 0.948 394 D HN 0.325 nan 8.370 nan 0.000 0.460 395 K N -0.043 120.409 120.400 0.087 0.000 2.365 395 K HA -0.015 4.338 4.320 0.055 0.000 0.199 395 K C 1.520 178.150 176.600 0.050 0.000 1.045 395 K CA 0.581 56.903 56.287 0.058 0.000 0.962 395 K CB 0.236 32.765 32.500 0.047 0.000 0.759 395 K HN 0.082 nan 8.250 nan 0.000 0.469 396 Q N 0.271 120.108 119.800 0.062 0.000 2.282 396 Q HA 0.117 4.490 4.340 0.055 0.000 0.206 396 Q C 0.301 176.320 176.000 0.032 0.000 0.878 396 Q CA 0.130 55.958 55.803 0.041 0.000 0.944 396 Q CB 0.575 29.336 28.738 0.038 0.000 1.100 396 Q HN 0.228 nan 8.270 nan 0.000 0.509 397 R N 0.000 120.523 120.500 0.039 0.000 2.786 397 R HA 0.000 4.373 4.340 0.055 0.000 0.208 397 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 397 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535