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 2i4n_1_C DATA FIRST_RESID -3 DATA SEQUENCE RGSHMRLSRF FLPILKENPK EAEIVSHRLM LRAGMLRQEA AGIYAWLPLG DATA SEQUENCE HRVLKKIEQI VREEQNRAGA IELLMPTLQL ADLWRESGRY DAYGPEMLRI DATA SEQUENCE ADRHKRELLY GPTNEEMITE IFRAYIKSYK SLPLNLYHIQ WKFRDEQRPR DATA SEQUENCE FGVMRGREFL MKDAYSFDVD EAGARKSYNK MFVAYLRTFA RMGLKAIPMR DATA SEQUENCE AETGPIGGDL SHEFIVLAET GESGVYIDRD VLNLPVPDEN VDYDGDLTPI DATA SEQUENCE IKQWTSVYAA TEDVHEPARY ESEVPEANRL NTRGIEVGQI FYFGTKYSDS DATA SEQUENCE MKANVTGPDG TDAPIHGGSY GVGVSRLLGA IIEACHDDNG IIWPEAVAPF DATA SEQUENCE RVTILNLKQG DAATDAACDQ LYRELSAKGV DVLYDDTDQR AGAKFATADL DATA SEQUENCE IGIPWQIHVG PRGLAEGKVE LKRRSDGARE NLALADVVAR LT 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.325 176.300 0.041 0.000 0.893 -3 R CA 0.000 56.114 56.100 0.023 0.000 0.921 -3 R CB 0.000 30.307 30.300 0.012 0.000 0.687 -2 G N 1.812 110.639 108.800 0.046 0.000 2.643 -2 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.280 -2 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.280 -2 G C -0.109 174.879 174.900 0.146 0.000 1.120 -2 G CA 0.344 45.484 45.100 0.066 0.000 1.165 -2 G HN 0.642 nan 8.290 nan 0.000 0.540 -1 S N 1.954 117.726 115.700 0.119 0.000 2.533 -1 S HA 0.576 5.043 4.470 -0.004 0.000 0.282 -1 S C 0.506 175.234 174.600 0.214 0.000 1.304 -1 S CA 0.392 58.661 58.200 0.114 0.000 1.063 -1 S CB 0.168 63.410 63.200 0.070 0.000 0.881 -1 S HN 1.418 nan 8.310 nan 0.000 0.493 0 H N 2.249 121.407 119.070 0.147 0.000 3.012 0 H HA 0.750 5.304 4.556 -0.004 0.000 0.367 0 H C -1.486 173.944 175.328 0.170 0.000 1.211 0 H CA -1.249 54.848 56.048 0.083 0.000 1.139 0 H CB 1.329 30.970 29.762 -0.202 0.000 1.838 0 H HN 0.587 nan 8.280 nan 0.000 0.550 1 M N 2.048 121.805 119.600 0.261 0.000 2.294 1 M HA 0.324 4.801 4.480 -0.004 0.000 0.280 1 M C -1.742 174.567 176.300 0.014 0.000 1.085 1 M CA -0.169 55.183 55.300 0.087 0.000 0.969 1 M CB 2.139 34.588 32.600 -0.253 0.000 1.770 1 M HN 0.715 nan 8.290 nan 0.000 0.485 2 R N 3.899 124.416 120.500 0.029 0.000 2.202 2 R HA 0.386 4.723 4.340 -0.004 0.000 0.334 2 R C 1.093 177.315 176.300 -0.131 0.000 1.036 2 R CA -0.423 55.572 56.100 -0.175 0.000 0.878 2 R CB 0.715 30.897 30.300 -0.197 0.000 1.067 2 R HN 0.875 nan 8.270 nan 0.000 0.457 3 L N 2.404 123.503 121.223 -0.207 0.000 2.089 3 L HA -0.315 4.023 4.340 -0.004 0.000 0.213 3 L C 2.210 179.097 176.870 0.029 0.000 1.079 3 L CA 2.149 56.937 54.840 -0.086 0.000 0.758 3 L CB -0.132 41.850 42.059 -0.128 0.000 0.891 3 L HN 0.768 nan 8.230 nan 0.000 0.433 4 S N -0.834 114.831 115.700 -0.057 0.000 2.474 4 S HA -0.109 4.359 4.470 -0.004 0.000 0.235 4 S C 1.347 175.982 174.600 0.058 0.000 0.997 4 S CA 0.347 58.539 58.200 -0.012 0.000 0.949 4 S CB -0.222 62.934 63.200 -0.074 0.000 0.766 4 S HN 0.449 nan 8.310 nan 0.000 0.517 5 R N 0.361 120.916 120.500 0.092 0.000 3.472 5 R HA 0.500 4.837 4.340 -0.004 0.000 0.322 5 R C -1.464 175.011 176.300 0.292 0.000 1.330 5 R CA -0.189 55.999 56.100 0.147 0.000 1.387 5 R CB -0.063 30.308 30.300 0.119 0.000 1.446 5 R HN 0.427 nan 8.270 nan 0.000 0.628 6 F N 0.222 120.230 119.950 0.097 0.000 2.741 6 F HA 0.351 4.875 4.527 -0.004 0.000 0.311 6 F C -1.909 174.025 175.800 0.223 0.000 1.149 6 F CA -1.801 56.290 58.000 0.152 0.000 0.930 6 F CB 1.536 40.608 39.000 0.120 0.000 1.312 6 F HN -0.002 nan 8.300 nan 0.000 0.450 7 F N 6.049 125.634 119.950 -0.609 0.000 2.434 7 F HA 0.689 5.214 4.527 -0.004 0.000 0.367 7 F C -1.991 173.616 175.800 -0.320 0.000 1.093 7 F CA -0.987 56.807 58.000 -0.343 0.000 1.085 7 F CB 1.066 39.899 39.000 -0.278 0.000 1.322 7 F HN 0.299 nan 8.300 nan 0.000 0.452 8 L N 9.193 130.143 121.223 -0.455 0.000 2.514 8 L HA 0.603 4.940 4.340 -0.004 0.000 0.257 8 L C -2.774 173.943 176.870 -0.255 0.000 1.101 8 L CA -1.698 52.989 54.840 -0.255 0.000 0.911 8 L CB 0.955 43.125 42.059 0.186 0.000 1.162 8 L HN 0.292 nan 8.230 nan 0.000 0.477 9 P HA 0.340 nan 4.420 nan 0.000 0.274 9 P C -0.669 176.567 177.300 -0.106 0.000 1.504 9 P CA -0.273 62.682 63.100 -0.241 0.000 1.011 9 P CB 0.419 31.934 31.700 -0.308 0.000 1.366 10 I N 4.245 124.784 120.570 -0.051 0.000 2.352 10 I HA 0.160 4.327 4.170 -0.004 0.000 0.290 10 I C 0.709 176.820 176.117 -0.009 0.000 1.036 10 I CA -0.678 60.614 61.300 -0.014 0.000 1.336 10 I CB 0.619 38.622 38.000 0.006 0.000 1.407 10 I HN 0.216 nan 8.210 nan 0.000 0.497 11 L N 7.915 129.135 121.223 -0.005 0.000 2.312 11 L HA 0.170 4.508 4.340 -0.004 0.000 0.287 11 L C 1.724 178.593 176.870 -0.001 0.000 1.091 11 L CA -0.452 54.386 54.840 -0.004 0.000 0.846 11 L CB 0.321 42.377 42.059 -0.006 0.000 1.219 11 L HN 0.629 nan 8.230 nan 0.000 0.439 12 K N 1.995 122.396 120.400 0.001 0.000 2.044 12 K HA -0.178 4.140 4.320 -0.004 0.000 0.210 12 K C 0.485 177.086 176.600 0.001 0.000 1.049 12 K CA 1.021 57.310 56.287 0.003 0.000 0.927 12 K CB -0.109 32.394 32.500 0.004 0.000 0.713 12 K HN 0.544 nan 8.250 nan 0.000 0.443 13 E N 1.411 121.609 120.200 -0.003 0.000 3.837 13 E HA 0.213 4.560 4.350 -0.004 0.000 0.280 13 E C -0.375 176.217 176.600 -0.014 0.000 1.282 13 E CA -0.860 55.536 56.400 -0.007 0.000 1.431 13 E CB -0.042 29.654 29.700 -0.007 0.000 1.509 13 E HN 0.042 nan 8.360 nan 0.000 0.728 14 N N 1.062 119.750 118.700 -0.020 0.000 2.569 14 N HA 0.285 5.023 4.740 -0.004 0.000 0.254 14 N C -2.552 172.933 175.510 -0.043 0.000 1.004 14 N CA -1.331 51.700 53.050 -0.032 0.000 0.904 14 N CB 1.259 39.727 38.487 -0.031 0.000 1.165 14 N HN 0.193 nan 8.380 nan 0.000 0.513 15 P HA -0.064 nan 4.420 nan 0.000 0.257 15 P C 0.763 178.017 177.300 -0.076 0.000 1.162 15 P CA 0.142 63.203 63.100 -0.065 0.000 0.762 15 P CB 0.720 32.364 31.700 -0.093 0.000 0.753 16 K N 3.346 123.715 120.400 -0.051 0.000 2.288 16 K HA -0.106 4.211 4.320 -0.004 0.000 0.201 16 K C 1.331 177.903 176.600 -0.047 0.000 1.048 16 K CA 1.063 57.326 56.287 -0.041 0.000 0.956 16 K CB -0.014 32.471 32.500 -0.024 0.000 0.746 16 K HN 0.597 nan 8.250 nan 0.000 0.461 17 E N 0.734 120.898 120.200 -0.059 0.000 2.489 17 E HA 0.055 4.403 4.350 -0.004 0.000 0.193 17 E C -0.238 176.307 176.600 -0.092 0.000 1.057 17 E CA -0.040 56.334 56.400 -0.043 0.000 0.866 17 E CB 0.131 29.825 29.700 -0.011 0.000 0.916 17 E HN 0.029 nan 8.360 nan 0.000 0.500 18 A N 1.279 123.974 122.820 -0.207 0.000 2.271 18 A HA 0.360 4.678 4.320 -0.004 0.000 0.317 18 A C 0.444 177.958 177.584 -0.117 0.000 1.245 18 A CA -0.623 51.184 52.037 -0.383 0.000 0.857 18 A CB 0.888 19.442 19.000 -0.743 0.000 1.175 18 A HN 0.096 nan 8.150 nan 0.000 0.512 19 E N 1.999 122.228 120.200 0.048 0.000 2.030 19 E HA 0.032 4.380 4.350 -0.004 0.000 0.189 19 E C 0.858 177.499 176.600 0.070 0.000 0.974 19 E CA 0.917 57.382 56.400 0.109 0.000 0.807 19 E CB -0.087 29.767 29.700 0.258 0.000 0.771 19 E HN 0.878 nan 8.360 nan 0.000 0.451 20 I N -1.968 118.665 120.570 0.104 0.000 2.934 20 I HA 0.156 4.323 4.170 -0.004 0.000 0.315 20 I C 1.310 177.402 176.117 -0.042 0.000 0.997 20 I CA -0.575 60.713 61.300 -0.020 0.000 1.184 20 I CB 1.187 39.107 38.000 -0.134 0.000 1.400 20 I HN -0.183 nan 8.210 nan 0.000 0.549 21 V N 2.119 121.964 119.914 -0.115 0.000 2.591 21 V HA -0.161 3.957 4.120 -0.004 0.000 0.249 21 V C 2.446 178.433 176.094 -0.178 0.000 1.053 21 V CA 2.271 64.468 62.300 -0.173 0.000 1.068 21 V CB -0.328 31.324 31.823 -0.286 0.000 0.689 21 V HN 1.079 nan 8.190 nan 0.000 0.462 22 S N -0.869 114.742 115.700 -0.148 0.000 2.345 22 S HA -0.324 4.143 4.470 -0.004 0.000 0.220 22 S C 2.047 176.656 174.600 0.015 0.000 1.031 22 S CA 1.866 60.008 58.200 -0.097 0.000 0.996 22 S CB -1.178 61.980 63.200 -0.070 0.000 0.882 22 S HN 0.839 nan 8.310 nan 0.000 0.445 23 H N 1.248 120.278 119.070 -0.067 0.000 2.390 23 H HA -0.072 4.482 4.556 -0.004 0.000 0.298 23 H C 2.652 177.953 175.328 -0.045 0.000 1.106 23 H CA 1.414 57.434 56.048 -0.048 0.000 1.297 23 H CB -0.030 29.737 29.762 0.009 0.000 1.375 23 H HN 0.375 nan 8.280 nan 0.000 0.509 24 R N 0.241 120.732 120.500 -0.015 0.000 2.062 24 R HA -0.088 4.250 4.340 -0.004 0.000 0.231 24 R C 2.528 178.801 176.300 -0.045 0.000 1.136 24 R CA 1.307 57.352 56.100 -0.091 0.000 0.948 24 R CB -0.051 30.192 30.300 -0.095 0.000 0.845 24 R HN 0.339 nan 8.270 nan 0.000 0.430 25 L N 0.025 121.220 121.223 -0.046 0.000 2.141 25 L HA -0.145 4.192 4.340 -0.004 0.000 0.209 25 L C 2.532 179.409 176.870 0.013 0.000 1.094 25 L CA 1.023 55.841 54.840 -0.037 0.000 0.763 25 L CB -0.229 41.776 42.059 -0.090 0.000 0.908 25 L HN 0.323 nan 8.230 nan 0.000 0.437 26 M N -0.659 118.965 119.600 0.039 0.000 2.175 26 M HA -0.172 4.305 4.480 -0.004 0.000 0.264 26 M C 2.214 178.550 176.300 0.060 0.000 1.063 26 M CA 1.590 56.935 55.300 0.075 0.000 1.119 26 M CB -0.116 32.521 32.600 0.061 0.000 1.377 26 M HN 0.251 nan 8.290 nan 0.000 0.415 27 L N -0.887 120.367 121.223 0.051 0.000 2.044 27 L HA -0.174 4.164 4.340 -0.004 0.000 0.205 27 L C 2.534 179.414 176.870 0.018 0.000 1.075 27 L CA 1.272 56.133 54.840 0.034 0.000 0.747 27 L CB -0.760 41.314 42.059 0.025 0.000 0.903 27 L HN 0.276 nan 8.230 nan 0.000 0.435 28 R N 0.312 120.818 120.500 0.010 0.000 2.096 28 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 28 R C 2.119 178.435 176.300 0.027 0.000 1.127 28 R CA 1.329 57.434 56.100 0.009 0.000 0.968 28 R CB -0.370 29.930 30.300 -0.000 0.000 0.861 28 R HN 0.318 nan 8.270 nan 0.000 0.440 29 A N 0.499 123.349 122.820 0.051 0.000 2.239 29 A HA 0.130 4.448 4.320 -0.004 0.000 0.209 29 A C 1.101 178.736 177.584 0.086 0.000 1.171 29 A CA 0.673 52.763 52.037 0.089 0.000 0.768 29 A CB -0.433 18.652 19.000 0.142 0.000 0.790 29 A HN 0.453 nan 8.150 nan 0.000 0.478 30 G N -0.691 108.132 108.800 0.038 0.000 2.371 30 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.299 30 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.299 30 G C 0.468 175.388 174.900 0.034 0.000 1.014 30 G CA 0.830 45.925 45.100 -0.009 0.000 1.097 30 G HN 0.474 nan 8.290 nan 0.000 0.512 31 M N -1.726 117.921 119.600 0.078 0.000 2.538 31 M HA 0.417 4.894 4.480 -0.004 0.000 0.259 31 M C 0.711 177.056 176.300 0.076 0.000 1.217 31 M CA 0.367 55.748 55.300 0.135 0.000 1.131 31 M CB 0.548 33.270 32.600 0.203 0.000 1.382 31 M HN 0.288 nan 8.290 nan 0.000 0.520 32 L N -0.291 120.929 121.223 -0.004 0.000 2.327 32 L HA 0.634 4.971 4.340 -0.004 0.000 0.258 32 L C -1.021 175.837 176.870 -0.020 0.000 1.024 32 L CA -0.399 54.373 54.840 -0.113 0.000 0.825 32 L CB 2.202 44.132 42.059 -0.215 0.000 1.386 32 L HN 0.094 nan 8.230 nan 0.000 0.417 33 R N 2.076 122.583 120.500 0.011 0.000 2.603 33 R HA 0.252 4.589 4.340 -0.004 0.000 0.280 33 R C -1.536 174.820 176.300 0.093 0.000 1.185 33 R CA -0.513 55.628 56.100 0.067 0.000 1.039 33 R CB 1.148 31.474 30.300 0.044 0.000 1.247 33 R HN 0.716 nan 8.270 nan 0.000 0.413 34 Q N 2.720 122.585 119.800 0.108 0.000 2.300 34 Q HA -0.003 4.335 4.340 -0.004 0.000 0.280 34 Q C -0.198 175.727 176.000 -0.125 0.000 1.033 34 Q CA 0.683 56.446 55.803 -0.066 0.000 0.903 34 Q CB 1.066 29.790 28.738 -0.024 0.000 1.195 34 Q HN 0.650 nan 8.270 nan 0.000 0.386 35 E N 0.930 120.993 120.200 -0.228 0.000 2.391 35 E HA 0.250 4.597 4.350 -0.004 0.000 0.206 35 E C -0.538 175.972 176.600 -0.149 0.000 0.851 35 E CA 0.328 56.640 56.400 -0.146 0.000 1.059 35 E CB 1.114 30.742 29.700 -0.119 0.000 1.065 35 E HN 0.589 nan 8.360 nan 0.000 0.512 36 A N 0.439 123.129 122.820 -0.217 0.000 2.609 36 A HA 0.696 5.014 4.320 -0.004 0.000 0.291 36 A C -1.063 176.376 177.584 -0.241 0.000 1.096 36 A CA -0.202 51.736 52.037 -0.166 0.000 0.684 36 A CB 0.995 19.932 19.000 -0.106 0.000 1.282 36 A HN 0.023 nan 8.150 nan 0.000 0.412 37 A N -0.041 122.681 122.820 -0.163 0.000 2.550 37 A HA 0.461 4.778 4.320 -0.004 0.000 0.263 37 A C 1.567 179.029 177.584 -0.202 0.000 1.065 37 A CA 1.406 53.343 52.037 -0.166 0.000 0.786 37 A CB -1.279 17.668 19.000 -0.089 0.000 0.985 37 A HN 2.838 nan 8.150 nan 0.000 0.518 38 G N 1.610 110.222 108.800 -0.312 0.000 2.137 38 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.237 38 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.237 38 G C -0.105 174.653 174.900 -0.236 0.000 1.002 38 G CA 0.259 45.247 45.100 -0.186 0.000 0.702 38 G HN 1.076 nan 8.290 nan 0.000 0.515 39 I N -0.133 120.069 120.570 -0.614 0.000 2.534 39 I HA 0.440 4.607 4.170 -0.004 0.000 0.286 39 I C -0.689 175.083 176.117 -0.575 0.000 1.094 39 I CA -0.923 60.171 61.300 -0.342 0.000 1.055 39 I CB 1.537 39.437 38.000 -0.167 0.000 1.225 39 I HN 0.054 nan 8.210 nan 0.000 0.435 40 Y N 3.540 123.766 120.300 -0.123 0.000 2.536 40 Y HA 0.721 5.268 4.550 -0.004 0.000 0.347 40 Y C 0.387 176.125 175.900 -0.270 0.000 1.000 40 Y CA -1.093 56.854 58.100 -0.255 0.000 1.051 40 Y CB 1.962 40.145 38.460 -0.462 0.000 1.259 40 Y HN 0.576 nan 8.280 nan 0.000 0.468 41 A N 1.295 124.072 122.820 -0.072 0.000 2.289 41 A HA 0.431 4.749 4.320 -0.004 0.000 0.298 41 A C -1.641 175.876 177.584 -0.111 0.000 1.208 41 A CA -0.571 51.452 52.037 -0.024 0.000 0.845 41 A CB -0.072 18.939 19.000 0.018 0.000 1.125 41 A HN 0.765 nan 8.150 nan 0.000 0.517 42 W N 3.918 125.287 121.300 0.114 0.000 2.433 42 W HA 0.453 5.110 4.660 -0.004 0.000 0.331 42 W C 0.001 176.591 176.519 0.118 0.000 1.110 42 W CA -0.266 57.168 57.345 0.149 0.000 1.450 42 W CB 0.166 29.762 29.460 0.225 0.000 1.348 42 W HN 0.460 nan 8.180 nan 0.000 0.415 43 L N 5.897 127.262 121.223 0.237 0.000 2.482 43 L HA 0.013 4.350 4.340 -0.004 0.000 0.273 43 L C -0.858 176.147 176.870 0.226 0.000 1.228 43 L CA -1.392 53.561 54.840 0.189 0.000 0.827 43 L CB 0.295 42.404 42.059 0.085 0.000 1.099 43 L HN 0.162 nan 8.230 nan 0.000 0.494 44 P HA -0.248 nan 4.420 nan 0.000 0.214 44 P C 1.562 179.029 177.300 0.278 0.000 1.169 44 P CA 1.049 64.255 63.100 0.177 0.000 0.908 44 P CB 0.095 31.759 31.700 -0.061 0.000 0.791 45 L N -0.382 121.028 121.223 0.312 0.000 2.043 45 L HA -0.126 4.211 4.340 -0.004 0.000 0.212 45 L C 2.278 179.257 176.870 0.182 0.000 1.075 45 L CA 2.554 57.578 54.840 0.307 0.000 0.752 45 L CB -1.692 40.579 42.059 0.354 0.000 0.891 45 L HN -0.004 nan 8.230 nan 0.000 0.432 46 G N -2.225 106.725 108.800 0.250 0.000 2.402 46 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.216 46 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.216 46 G C 1.659 176.746 174.900 0.311 0.000 1.162 46 G CA 0.728 46.012 45.100 0.308 0.000 0.777 46 G HN 0.637 nan 8.290 nan 0.000 0.539 47 H N 1.108 120.327 119.070 0.247 0.000 2.387 47 H HA -0.031 4.522 4.556 -0.004 0.000 0.299 47 H C 2.680 177.992 175.328 -0.028 0.000 1.099 47 H CA 1.317 57.434 56.048 0.115 0.000 1.315 47 H CB 0.131 29.979 29.762 0.145 0.000 1.380 47 H HN 0.286 nan 8.280 nan 0.000 0.513 48 R N -0.102 120.351 120.500 -0.078 0.000 2.115 48 R HA -0.071 4.266 4.340 -0.004 0.000 0.230 48 R C 2.544 178.647 176.300 -0.329 0.000 1.111 48 R CA 1.128 57.088 56.100 -0.233 0.000 0.976 48 R CB -0.036 30.118 30.300 -0.244 0.000 0.870 48 R HN 0.164 nan 8.270 nan 0.000 0.445 49 V N 1.426 121.146 119.914 -0.325 0.000 2.307 49 V HA -0.219 3.899 4.120 -0.004 0.000 0.245 49 V C 2.233 178.122 176.094 -0.342 0.000 1.045 49 V CA 1.361 63.402 62.300 -0.430 0.000 1.024 49 V CB -0.536 30.946 31.823 -0.568 0.000 0.651 49 V HN 0.189 nan 8.190 nan 0.000 0.449 50 L N 0.468 121.501 121.223 -0.317 0.000 2.013 50 L HA -0.188 4.150 4.340 -0.004 0.000 0.212 50 L C 2.446 179.095 176.870 -0.368 0.000 1.073 50 L CA 1.977 56.593 54.840 -0.374 0.000 0.753 50 L CB -0.873 40.859 42.059 -0.545 0.000 0.890 50 L HN 0.226 nan 8.230 nan 0.000 0.432 51 K N -0.525 119.621 120.400 -0.424 0.000 2.148 51 K HA -0.110 4.208 4.320 -0.004 0.000 0.204 51 K C 1.996 178.448 176.600 -0.248 0.000 1.050 51 K CA 0.786 56.870 56.287 -0.339 0.000 0.942 51 K CB -0.267 32.015 32.500 -0.364 0.000 0.724 51 K HN 0.364 nan 8.250 nan 0.000 0.446 52 K N 0.981 121.230 120.400 -0.252 0.000 2.057 52 K HA -0.037 4.281 4.320 -0.004 0.000 0.207 52 K C 2.304 178.795 176.600 -0.181 0.000 1.049 52 K CA 0.935 57.100 56.287 -0.203 0.000 0.931 52 K CB -0.309 32.058 32.500 -0.223 0.000 0.714 52 K HN 0.173 nan 8.250 nan 0.000 0.440 53 I N 0.966 121.416 120.570 -0.200 0.000 2.163 53 I HA -0.231 3.937 4.170 -0.004 0.000 0.240 53 I C 2.535 178.541 176.117 -0.185 0.000 1.081 53 I CA 1.058 62.254 61.300 -0.172 0.000 1.353 53 I CB -0.276 37.629 38.000 -0.158 0.000 1.054 53 I HN 0.233 nan 8.210 nan 0.000 0.407 54 E N 0.437 120.514 120.200 -0.206 0.000 2.086 54 E HA -0.382 3.966 4.350 -0.004 0.000 0.205 54 E C 2.140 178.646 176.600 -0.157 0.000 1.027 54 E CA 2.122 58.406 56.400 -0.194 0.000 0.830 54 E CB -0.071 29.506 29.700 -0.205 0.000 0.751 54 E HN 0.305 nan 8.360 nan 0.000 0.456 55 Q N 0.760 120.472 119.800 -0.145 0.000 2.061 55 Q HA -0.165 4.172 4.340 -0.004 0.000 0.204 55 Q C 1.999 177.926 176.000 -0.120 0.000 0.984 55 Q CA 1.650 57.384 55.803 -0.115 0.000 0.846 55 Q CB -0.430 28.244 28.738 -0.107 0.000 0.902 55 Q HN 0.382 nan 8.270 nan 0.000 0.421 56 I N -0.629 119.859 120.570 -0.137 0.000 2.194 56 I HA -0.298 3.869 4.170 -0.004 0.000 0.246 56 I C 2.149 178.146 176.117 -0.201 0.000 1.093 56 I CA 1.047 62.258 61.300 -0.150 0.000 1.355 56 I CB -0.346 37.565 38.000 -0.149 0.000 1.046 56 I HN 0.067 nan 8.210 nan 0.000 0.413 57 V N 0.761 120.535 119.914 -0.232 0.000 2.295 57 V HA -0.305 3.812 4.120 -0.004 0.000 0.246 57 V C 2.622 178.538 176.094 -0.297 0.000 1.049 57 V CA 2.254 64.368 62.300 -0.310 0.000 1.024 57 V CB -0.806 30.835 31.823 -0.303 0.000 0.648 57 V HN 0.457 nan 8.190 nan 0.000 0.447 58 R N 0.119 120.505 120.500 -0.189 0.000 2.092 58 R HA -0.183 4.154 4.340 -0.004 0.000 0.231 58 R C 2.213 178.446 176.300 -0.111 0.000 1.119 58 R CA 1.887 57.923 56.100 -0.106 0.000 0.970 58 R CB -0.227 30.093 30.300 0.032 0.000 0.864 58 R HN 0.624 nan 8.270 nan 0.000 0.440 59 E N 0.172 120.306 120.200 -0.111 0.000 2.038 59 E HA -0.196 4.152 4.350 -0.004 0.000 0.195 59 E C 2.001 178.523 176.600 -0.129 0.000 1.000 59 E CA 1.295 57.639 56.400 -0.093 0.000 0.803 59 E CB 0.009 29.660 29.700 -0.080 0.000 0.750 59 E HN 0.324 nan 8.360 nan 0.000 0.448 60 E N 0.529 120.620 120.200 -0.182 0.000 2.106 60 E HA -0.153 4.194 4.350 -0.004 0.000 0.192 60 E C 2.116 178.554 176.600 -0.271 0.000 0.984 60 E CA 0.723 57.006 56.400 -0.196 0.000 0.806 60 E CB -0.072 29.493 29.700 -0.225 0.000 0.750 60 E HN 0.257 nan 8.360 nan 0.000 0.458 61 Q N 0.599 120.186 119.800 -0.356 0.000 2.096 61 Q HA -0.114 4.224 4.340 -0.004 0.000 0.204 61 Q C 1.808 177.629 176.000 -0.298 0.000 0.982 61 Q CA 0.956 56.478 55.803 -0.468 0.000 0.850 61 Q CB -0.304 27.863 28.738 -0.951 0.000 0.901 61 Q HN 0.280 nan 8.270 nan 0.000 0.422 62 N N 0.548 119.156 118.700 -0.153 0.000 2.106 62 N HA -0.117 4.621 4.740 -0.004 0.000 0.188 62 N C 1.708 177.156 175.510 -0.103 0.000 1.029 62 N CA 0.649 53.676 53.050 -0.039 0.000 0.848 62 N CB -0.426 38.074 38.487 0.021 0.000 1.007 62 N HN 0.201 nan 8.380 nan 0.000 0.423 63 R N 0.829 121.254 120.500 -0.125 0.000 2.174 63 R HA -0.090 4.247 4.340 -0.004 0.000 0.253 63 R C 0.825 176.933 176.300 -0.320 0.000 1.165 63 R CA 1.454 57.484 56.100 -0.116 0.000 0.984 63 R CB -0.148 30.132 30.300 -0.034 0.000 0.873 63 R HN 0.173 nan 8.270 nan 0.000 0.456 64 A N -0.634 121.817 122.820 -0.616 0.000 2.476 64 A HA 0.306 4.623 4.320 -0.004 0.000 0.263 64 A C 0.965 178.293 177.584 -0.427 0.000 1.342 64 A CA 0.505 51.927 52.037 -1.025 0.000 0.926 64 A CB -0.048 18.237 19.000 -1.191 0.000 1.019 64 A HN 0.503 nan 8.150 nan 0.000 0.515 65 G N -1.657 107.012 108.800 -0.218 0.000 2.155 65 G HA2 0.027 3.984 3.960 -0.004 0.000 0.257 65 G HA3 0.027 3.984 3.960 -0.004 0.000 0.257 65 G C 0.461 175.353 174.900 -0.014 0.000 0.983 65 G CA 0.437 45.491 45.100 -0.076 0.000 0.676 65 G HN 1.673 nan 8.290 nan 0.000 0.528 66 A N -0.523 122.291 122.820 -0.009 0.000 2.316 66 A HA 0.812 5.129 4.320 -0.004 0.000 0.284 66 A C 0.178 177.914 177.584 0.254 0.000 1.115 66 A CA -0.331 51.786 52.037 0.132 0.000 0.812 66 A CB 0.676 19.753 19.000 0.128 0.000 1.064 66 A HN 0.756 nan 8.150 nan 0.000 0.489 67 I N 0.988 121.696 120.570 0.231 0.000 2.378 67 I HA 0.257 4.424 4.170 -0.004 0.000 0.291 67 I C 0.270 176.312 176.117 -0.125 0.000 0.992 67 I CA -0.148 61.203 61.300 0.084 0.000 1.154 67 I CB 1.805 39.837 38.000 0.053 0.000 1.315 67 I HN 0.763 nan 8.210 nan 0.000 0.448 68 E N 6.708 126.688 120.200 -0.366 0.000 2.105 68 E HA 0.342 4.689 4.350 -0.004 0.000 0.285 68 E C -0.938 175.478 176.600 -0.307 0.000 1.055 68 E CA -0.694 55.271 56.400 -0.725 0.000 0.843 68 E CB 0.705 29.952 29.700 -0.755 0.000 1.067 68 E HN 0.420 nan 8.360 nan 0.000 0.398 69 L N 2.954 124.046 121.223 -0.218 0.000 2.805 69 L HA 0.714 5.051 4.340 -0.004 0.000 0.242 69 L C -0.784 176.055 176.870 -0.051 0.000 1.180 69 L CA -1.135 53.642 54.840 -0.104 0.000 1.001 69 L CB -0.214 41.807 42.059 -0.064 0.000 1.864 69 L HN 0.468 nan 8.230 nan 0.000 0.551 70 L N -0.294 120.924 121.223 -0.009 0.000 2.614 70 L HA 0.623 4.961 4.340 -0.004 0.000 0.264 70 L C -1.351 175.540 176.870 0.035 0.000 0.940 70 L CA -0.166 54.730 54.840 0.093 0.000 0.903 70 L CB 1.626 43.737 42.059 0.087 0.000 1.306 70 L HN 0.649 nan 8.230 nan 0.000 0.410 71 M N 6.222 125.821 119.600 -0.001 0.000 2.409 71 M HA 0.596 5.073 4.480 -0.004 0.000 0.329 71 M C -2.249 174.100 176.300 0.083 0.000 1.180 71 M CA -1.706 53.562 55.300 -0.053 0.000 1.053 71 M CB 1.710 34.159 32.600 -0.252 0.000 1.586 71 M HN 0.449 nan 8.290 nan 0.000 0.461 72 P HA 0.086 nan 4.420 nan 0.000 0.274 72 P C 0.210 177.502 177.300 -0.012 0.000 1.231 72 P CA -0.157 62.952 63.100 0.014 0.000 0.790 72 P CB 0.383 32.072 31.700 -0.017 0.000 0.951 73 T N 0.356 114.856 114.554 -0.089 0.000 2.684 73 T HA -0.104 4.243 4.350 -0.004 0.000 0.267 73 T C 1.094 175.568 174.700 -0.378 0.000 1.036 73 T CA 0.968 62.891 62.100 -0.295 0.000 1.148 73 T CB -0.821 67.727 68.868 -0.534 0.000 0.863 73 T HN 0.260 nan 8.240 nan 0.000 0.436 74 L N 1.928 122.982 121.223 -0.282 0.000 2.326 74 L HA 0.448 4.785 4.340 -0.004 0.000 0.278 74 L C 0.285 177.111 176.870 -0.072 0.000 1.092 74 L CA -0.519 54.203 54.840 -0.198 0.000 0.810 74 L CB 0.992 42.956 42.059 -0.158 0.000 1.153 74 L HN 0.309 nan 8.230 nan 0.000 0.439 75 Q N 2.314 122.096 119.800 -0.030 0.000 2.445 75 Q HA 0.627 4.965 4.340 -0.004 0.000 0.281 75 Q C -1.219 174.820 176.000 0.065 0.000 1.101 75 Q CA -0.932 54.908 55.803 0.061 0.000 0.833 75 Q CB 2.893 31.738 28.738 0.179 0.000 1.416 75 Q HN 0.477 nan 8.270 nan 0.000 0.451 76 L N 1.173 122.470 121.223 0.124 0.000 2.275 76 L HA 0.361 4.699 4.340 -0.004 0.000 0.288 76 L C 0.885 177.891 176.870 0.226 0.000 1.046 76 L CA -0.301 54.613 54.840 0.123 0.000 0.805 76 L CB 1.229 43.343 42.059 0.091 0.000 1.193 76 L HN 0.890 nan 8.230 nan 0.000 0.426 77 A N 2.062 124.988 122.820 0.176 0.000 1.892 77 A HA -0.228 4.090 4.320 -0.004 0.000 0.218 77 A C 1.606 179.370 177.584 0.300 0.000 1.188 77 A CA 1.998 54.200 52.037 0.275 0.000 0.631 77 A CB -0.419 18.741 19.000 0.267 0.000 0.822 77 A HN 0.863 nan 8.150 nan 0.000 0.447 78 D N -0.816 119.677 120.400 0.154 0.000 2.311 78 D HA -0.110 4.528 4.640 -0.004 0.000 0.212 78 D C 1.546 177.921 176.300 0.124 0.000 0.972 78 D CA 0.689 54.742 54.000 0.088 0.000 0.887 78 D CB -0.231 40.592 40.800 0.038 0.000 0.915 78 D HN 0.452 nan 8.370 nan 0.000 0.497 79 L N -1.261 120.082 121.223 0.199 0.000 2.395 79 L HA -0.004 4.333 4.340 -0.004 0.000 0.218 79 L C 1.242 178.183 176.870 0.118 0.000 1.130 79 L CA 0.607 55.531 54.840 0.140 0.000 0.826 79 L CB 0.121 42.255 42.059 0.126 0.000 0.941 79 L HN 0.083 nan 8.230 nan 0.000 0.451 80 W N -0.408 120.961 121.300 0.115 0.000 2.640 80 W HA 0.048 4.705 4.660 -0.004 0.000 0.268 80 W C 2.511 179.140 176.519 0.183 0.000 1.263 80 W CA 0.221 57.672 57.345 0.176 0.000 1.344 80 W CB -0.073 29.541 29.460 0.257 0.000 1.093 80 W HN -0.074 nan 8.180 nan 0.000 0.603 81 R N 0.472 121.150 120.500 0.298 0.000 2.083 81 R HA -0.166 4.171 4.340 -0.004 0.000 0.237 81 R C 1.811 178.156 176.300 0.074 0.000 1.137 81 R CA 1.545 57.720 56.100 0.126 0.000 0.951 81 R CB -0.711 29.572 30.300 -0.027 0.000 0.851 81 R HN 0.280 nan 8.270 nan 0.000 0.434 82 E N 0.331 120.559 120.200 0.046 0.000 2.208 82 E HA -0.223 4.125 4.350 -0.004 0.000 0.202 82 E C 1.786 178.382 176.600 -0.007 0.000 1.014 82 E CA 1.985 58.389 56.400 0.007 0.000 0.819 82 E CB -0.016 29.678 29.700 -0.010 0.000 0.735 82 E HN 0.354 nan 8.360 nan 0.000 0.469 83 S N -1.910 113.782 115.700 -0.014 0.000 2.512 83 S HA 0.217 4.684 4.470 -0.004 0.000 0.216 83 S C 1.397 175.991 174.600 -0.011 0.000 1.006 83 S CA 0.574 58.753 58.200 -0.036 0.000 0.915 83 S CB 1.070 64.233 63.200 -0.063 0.000 0.824 83 S HN 0.322 nan 8.310 nan 0.000 0.497 84 G N 1.971 110.810 108.800 0.065 0.000 2.160 84 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.251 84 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.251 84 G C 0.653 175.635 174.900 0.137 0.000 1.008 84 G CA 0.338 45.498 45.100 0.101 0.000 0.724 84 G HN 0.522 nan 8.290 nan 0.000 0.514 85 R N -1.021 119.593 120.500 0.191 0.000 2.356 85 R HA 0.169 4.506 4.340 -0.004 0.000 0.234 85 R C 1.774 178.361 176.300 0.479 0.000 0.929 85 R CA 0.058 56.334 56.100 0.294 0.000 1.084 85 R CB -0.156 30.325 30.300 0.302 0.000 1.105 85 R HN 0.495 nan 8.270 nan 0.000 0.515 86 Y N 1.960 122.453 120.300 0.322 0.000 2.096 86 Y HA -0.321 4.226 4.550 -0.004 0.000 0.276 86 Y C 1.148 177.175 175.900 0.211 0.000 1.209 86 Y CA 1.880 60.153 58.100 0.289 0.000 1.137 86 Y CB 0.114 38.681 38.460 0.178 0.000 0.956 86 Y HN 0.050 nan 8.280 nan 0.000 0.506 87 D N -1.032 119.411 120.400 0.071 0.000 2.424 87 D HA 0.243 4.880 4.640 -0.004 0.000 0.220 87 D C 1.459 177.766 176.300 0.012 0.000 1.150 87 D CA 0.688 54.660 54.000 -0.046 0.000 0.831 87 D CB 0.201 41.024 40.800 0.038 0.000 0.981 87 D HN 0.417 nan 8.370 nan 0.000 0.500 88 A N -0.271 122.600 122.820 0.086 0.000 2.206 88 A HA -0.053 4.264 4.320 -0.004 0.000 0.211 88 A C 0.978 178.467 177.584 -0.159 0.000 1.158 88 A CA 0.589 52.627 52.037 0.001 0.000 0.761 88 A CB -0.213 18.809 19.000 0.037 0.000 0.801 88 A HN 0.190 nan 8.150 nan 0.000 0.473 89 Y N -1.410 118.894 120.300 0.008 0.000 2.500 89 Y HA 0.354 4.902 4.550 -0.004 0.000 0.246 89 Y C 1.900 177.785 175.900 -0.025 0.000 1.146 89 Y CA -0.149 57.953 58.100 0.002 0.000 1.230 89 Y CB 0.215 38.671 38.460 -0.006 0.000 1.214 89 Y HN 0.409 nan 8.280 nan 0.000 0.526 90 G N 2.052 110.884 108.800 0.053 0.000 2.685 90 G HA2 -0.381 3.577 3.960 -0.004 0.000 0.329 90 G HA3 -0.381 3.577 3.960 -0.004 0.000 0.329 90 G C -1.240 173.670 174.900 0.016 0.000 1.271 90 G CA 0.751 45.857 45.100 0.010 0.000 1.003 90 G HN 0.279 nan 8.290 nan 0.000 0.549 91 P HA 0.190 nan 4.420 nan 0.000 0.229 91 P C 1.323 178.661 177.300 0.063 0.000 1.160 91 P CA 1.402 64.522 63.100 0.033 0.000 0.777 91 P CB -0.000 31.718 31.700 0.030 0.000 0.814 92 E N -1.017 119.240 120.200 0.095 0.000 2.204 92 E HA -0.029 4.318 4.350 -0.004 0.000 0.194 92 E C 0.822 177.500 176.600 0.130 0.000 0.989 92 E CA 0.591 57.070 56.400 0.132 0.000 0.824 92 E CB -0.446 29.374 29.700 0.200 0.000 0.756 92 E HN 0.172 nan 8.360 nan 0.000 0.477 93 M N 1.214 120.855 119.600 0.067 0.000 2.307 93 M HA -0.008 4.469 4.480 -0.004 0.000 0.346 93 M C -0.348 175.948 176.300 -0.007 0.000 1.552 93 M CA -0.131 55.153 55.300 -0.028 0.000 1.116 93 M CB 0.141 32.655 32.600 -0.143 0.000 1.889 93 M HN 0.042 nan 8.290 nan 0.000 0.460 94 L N 5.931 127.161 121.223 0.012 0.000 2.363 94 L HA 0.203 4.540 4.340 -0.004 0.000 0.286 94 L C 0.288 177.094 176.870 -0.107 0.000 1.106 94 L CA 0.481 55.260 54.840 -0.101 0.000 0.859 94 L CB -0.034 41.796 42.059 -0.382 0.000 1.223 94 L HN 0.512 nan 8.230 nan 0.000 0.446 95 R N 4.389 124.835 120.500 -0.089 0.000 2.349 95 R HA 0.695 5.032 4.340 -0.004 0.000 0.299 95 R C -0.942 175.326 176.300 -0.052 0.000 1.027 95 R CA -0.210 55.849 56.100 -0.068 0.000 0.958 95 R CB 0.766 31.040 30.300 -0.044 0.000 1.047 95 R HN 0.609 nan 8.270 nan 0.000 0.468 96 I N 1.856 122.404 120.570 -0.037 0.000 2.769 96 I HA 0.512 4.679 4.170 -0.004 0.000 0.298 96 I C -0.764 175.347 176.117 -0.011 0.000 1.128 96 I CA -1.041 60.240 61.300 -0.031 0.000 1.031 96 I CB 2.362 40.340 38.000 -0.038 0.000 1.235 96 I HN 0.605 nan 8.210 nan 0.000 0.423 97 A N 3.315 126.131 122.820 -0.007 0.000 2.355 97 A HA 0.698 5.016 4.320 -0.004 0.000 0.317 97 A C -0.970 176.614 177.584 -0.001 0.000 1.094 97 A CA -0.658 51.382 52.037 0.004 0.000 0.764 97 A CB 0.959 19.968 19.000 0.015 0.000 1.230 97 A HN 0.761 nan 8.150 nan 0.000 0.448 98 D N 0.793 121.192 120.400 -0.002 0.000 2.433 98 D HA 0.130 4.767 4.640 -0.004 0.000 0.255 98 D C 1.273 177.588 176.300 0.026 0.000 1.226 98 D CA -0.514 53.477 54.000 -0.014 0.000 1.015 98 D CB 0.337 41.100 40.800 -0.062 0.000 1.091 98 D HN 0.601 nan 8.370 nan 0.000 0.527 99 R N -0.900 119.620 120.500 0.033 0.000 2.316 99 R HA -0.190 4.148 4.340 -0.004 0.000 0.232 99 R C 0.151 176.635 176.300 0.308 0.000 1.137 99 R CA 1.155 57.332 56.100 0.129 0.000 1.012 99 R CB -0.654 29.722 30.300 0.127 0.000 0.859 99 R HN 0.413 nan 8.270 nan 0.000 0.474 100 H N 0.438 119.505 119.070 -0.004 0.000 2.542 100 H HA 0.322 4.875 4.556 -0.004 0.000 0.283 100 H C -0.051 175.276 175.328 -0.002 0.000 1.059 100 H CA -0.582 55.464 56.048 -0.003 0.000 1.162 100 H CB 0.588 30.348 29.762 -0.003 0.000 1.539 100 H HN 0.191 nan 8.280 nan 0.000 0.543 101 K N 0.310 120.777 120.400 0.113 0.000 3.274 101 K HA -0.210 4.107 4.320 -0.004 0.000 0.300 101 K C -0.196 176.436 176.600 0.054 0.000 1.230 101 K CA 0.407 56.731 56.287 0.061 0.000 0.884 101 K CB -0.617 31.908 32.500 0.041 0.000 1.242 101 K HN 0.324 nan 8.250 nan 0.000 0.467 102 R N 1.540 122.076 120.500 0.060 0.000 2.390 102 R HA 0.109 4.446 4.340 -0.004 0.000 0.291 102 R C -0.042 176.275 176.300 0.028 0.000 1.070 102 R CA -0.289 55.836 56.100 0.041 0.000 1.014 102 R CB 0.570 30.893 30.300 0.038 0.000 1.007 102 R HN 0.163 nan 8.270 nan 0.000 0.466 103 E N 3.511 123.731 120.200 0.033 0.000 2.341 103 E HA -0.018 4.329 4.350 -0.004 0.000 0.256 103 E C -0.345 176.279 176.600 0.041 0.000 1.125 103 E CA 0.424 56.851 56.400 0.044 0.000 0.939 103 E CB 0.385 30.118 29.700 0.055 0.000 0.991 103 E HN 0.235 nan 8.360 nan 0.000 0.458 104 L N 3.789 125.025 121.223 0.022 0.000 2.279 104 L HA 0.623 4.960 4.340 -0.004 0.000 0.262 104 L C -0.791 176.063 176.870 -0.027 0.000 1.019 104 L CA -1.299 53.541 54.840 0.001 0.000 0.823 104 L CB 1.205 43.253 42.059 -0.019 0.000 1.358 104 L HN 0.372 nan 8.230 nan 0.000 0.432 105 L N -1.341 119.847 121.223 -0.059 0.000 2.506 105 L HA 0.444 4.782 4.340 -0.004 0.000 0.257 105 L C -1.081 175.749 176.870 -0.067 0.000 0.964 105 L CA -0.586 54.197 54.840 -0.095 0.000 0.836 105 L CB 1.105 43.039 42.059 -0.209 0.000 1.384 105 L HN 0.319 nan 8.230 nan 0.000 0.410 106 Y N 1.638 121.852 120.300 -0.143 0.000 2.587 106 Y HA 0.489 5.036 4.550 -0.005 0.000 0.344 106 Y C 1.350 177.206 175.900 -0.073 0.000 1.061 106 Y CA 0.336 58.382 58.100 -0.092 0.000 1.370 106 Y CB 0.785 39.162 38.460 -0.138 0.000 1.163 106 Y HN 1.008 nan 8.280 nan 0.000 0.527 107 G N 8.141 116.988 108.800 0.078 0.000 2.150 107 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.250 107 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.250 107 G C -1.896 173.090 174.900 0.144 0.000 1.179 107 G CA -0.902 44.253 45.100 0.091 0.000 0.934 107 G HN 0.642 nan 8.290 nan 0.000 0.453 108 P HA 0.128 nan 4.420 nan 0.000 0.245 108 P C 0.587 177.880 177.300 -0.011 0.000 1.199 108 P CA 0.547 63.590 63.100 -0.097 0.000 0.807 108 P CB 1.104 32.502 31.700 -0.504 0.000 1.002 109 T N -1.301 113.322 114.554 0.114 0.000 2.663 109 T HA 0.303 4.651 4.350 -0.004 0.000 0.305 109 T C -1.114 173.779 174.700 0.322 0.000 1.660 109 T CA -0.401 61.847 62.100 0.247 0.000 0.976 109 T CB 0.137 69.158 68.868 0.254 0.000 1.705 109 T HN -0.231 nan 8.240 nan 0.000 0.494 110 N N -0.263 118.604 118.700 0.279 0.000 2.167 110 N HA 0.232 4.969 4.740 -0.004 0.000 0.234 110 N C 0.708 175.949 175.510 -0.447 0.000 1.312 110 N CA -0.133 52.935 53.050 0.030 0.000 0.861 110 N CB 0.779 39.325 38.487 0.098 0.000 1.217 110 N HN 0.445 nan 8.380 nan 0.000 0.504 111 E N 1.191 121.129 120.200 -0.436 0.000 2.048 111 E HA -0.249 4.099 4.350 -0.004 0.000 0.202 111 E C 1.271 177.406 176.600 -0.776 0.000 1.021 111 E CA 1.632 57.552 56.400 -0.799 0.000 0.825 111 E CB 0.010 29.028 29.700 -1.136 0.000 0.756 111 E HN 0.374 nan 8.360 nan 0.000 0.454 112 E N 0.023 119.807 120.200 -0.693 0.000 2.031 112 E HA -0.183 4.164 4.350 -0.004 0.000 0.193 112 E C 2.046 178.452 176.600 -0.325 0.000 0.994 112 E CA 1.427 57.521 56.400 -0.509 0.000 0.800 112 E CB -0.229 29.067 29.700 -0.674 0.000 0.752 112 E HN 0.274 nan 8.360 nan 0.000 0.447 113 M N 0.239 119.670 119.600 -0.282 0.000 2.067 113 M HA -0.168 4.310 4.480 -0.004 0.000 0.260 113 M C 2.228 178.434 176.300 -0.157 0.000 1.069 113 M CA 1.434 56.640 55.300 -0.157 0.000 1.117 113 M CB -0.105 32.446 32.600 -0.081 0.000 1.334 113 M HN 0.217 nan 8.290 nan 0.000 0.407 114 I N 0.568 120.981 120.570 -0.261 0.000 2.194 114 I HA -0.279 3.888 4.170 -0.004 0.000 0.246 114 I C 1.996 178.120 176.117 0.012 0.000 1.093 114 I CA 1.995 63.190 61.300 -0.174 0.000 1.355 114 I CB -0.695 37.067 38.000 -0.397 0.000 1.046 114 I HN 0.378 nan 8.210 nan 0.000 0.413 115 T N 0.667 115.196 114.554 -0.042 0.000 2.720 115 T HA -0.229 4.119 4.350 -0.004 0.000 0.268 115 T C 1.876 176.632 174.700 0.094 0.000 1.037 115 T CA 1.685 63.846 62.100 0.101 0.000 1.144 115 T CB -0.340 68.528 68.868 0.000 0.000 0.864 115 T HN 0.485 nan 8.240 nan 0.000 0.444 116 E N 0.972 121.169 120.200 -0.006 0.000 2.051 116 E HA -0.124 4.224 4.350 -0.004 0.000 0.192 116 E C 2.248 178.818 176.600 -0.049 0.000 0.991 116 E CA 1.075 57.457 56.400 -0.030 0.000 0.799 116 E CB -0.289 29.377 29.700 -0.057 0.000 0.748 116 E HN 0.517 nan 8.360 nan 0.000 0.449 117 I N 0.275 120.834 120.570 -0.019 0.000 2.286 117 I HA -0.252 3.915 4.170 -0.004 0.000 0.248 117 I C 2.504 178.629 176.117 0.013 0.000 1.115 117 I CA 1.078 62.379 61.300 0.002 0.000 1.392 117 I CB -0.451 37.587 38.000 0.062 0.000 1.065 117 I HN 0.092 nan 8.210 nan 0.000 0.418 118 F N 2.487 122.351 119.950 -0.144 0.000 2.146 118 F HA -0.187 4.338 4.527 -0.004 0.000 0.298 118 F C 2.726 178.418 175.800 -0.181 0.000 1.096 118 F CA 1.378 59.226 58.000 -0.253 0.000 1.275 118 F CB -0.175 38.474 39.000 -0.585 0.000 1.008 118 F HN -0.076 nan 8.300 nan 0.000 0.480 119 R N 0.468 121.009 120.500 0.068 0.000 2.339 119 R HA 0.126 4.463 4.340 -0.004 0.000 0.199 119 R C 1.239 177.430 176.300 -0.182 0.000 1.018 119 R CA 0.943 57.046 56.100 0.005 0.000 1.036 119 R CB -0.457 29.890 30.300 0.079 0.000 0.899 119 R HN 0.293 nan 8.270 nan 0.000 0.473 120 A N -0.575 122.028 122.820 -0.361 0.000 2.343 120 A HA 0.226 4.543 4.320 -0.004 0.000 0.223 120 A C 0.333 177.510 177.584 -0.677 0.000 1.214 120 A CA -0.191 51.498 52.037 -0.581 0.000 0.900 120 A CB 0.212 18.698 19.000 -0.857 0.000 0.942 120 A HN 0.395 nan 8.150 nan 0.000 0.507 121 Y N -1.300 118.859 120.300 -0.235 0.000 2.728 121 Y HA 0.379 4.926 4.550 -0.005 0.000 0.267 121 Y C 0.269 175.974 175.900 -0.325 0.000 1.169 121 Y CA -1.171 56.782 58.100 -0.245 0.000 1.168 121 Y CB 0.530 38.855 38.460 -0.225 0.000 1.370 121 Y HN -0.018 nan 8.280 nan 0.000 0.482 122 I N 2.354 122.668 120.570 -0.427 0.000 2.315 122 I HA 0.284 4.451 4.170 -0.004 0.000 0.291 122 I C 0.340 176.216 176.117 -0.403 0.000 1.006 122 I CA -0.309 60.672 61.300 -0.533 0.000 1.265 122 I CB 1.358 38.779 38.000 -0.965 0.000 1.387 122 I HN 0.140 nan 8.210 nan 0.000 0.475 123 K N 2.864 123.160 120.400 -0.175 0.000 2.517 123 K HA 0.157 4.475 4.320 -0.004 0.000 0.210 123 K C 0.168 176.776 176.600 0.013 0.000 1.166 123 K CA 0.060 56.310 56.287 -0.061 0.000 1.030 123 K CB 1.000 33.473 32.500 -0.045 0.000 0.974 123 K HN 0.581 nan 8.250 nan 0.000 0.585 124 S N 0.019 115.725 115.700 0.010 0.000 2.538 124 S HA 0.202 4.669 4.470 -0.004 0.000 0.288 124 S C 0.928 175.577 174.600 0.082 0.000 1.108 124 S CA -0.737 57.501 58.200 0.064 0.000 0.971 124 S CB 0.798 64.005 63.200 0.011 0.000 1.041 124 S HN 0.299 nan 8.310 nan 0.000 0.483 125 Y N 4.266 124.604 120.300 0.063 0.000 2.425 125 Y HA -0.098 4.449 4.550 -0.005 0.000 0.285 125 Y C 1.538 177.479 175.900 0.068 0.000 1.170 125 Y CA 1.636 59.784 58.100 0.080 0.000 1.304 125 Y CB -0.435 38.065 38.460 0.066 0.000 0.972 125 Y HN 0.695 nan 8.280 nan 0.000 0.558 126 K N 0.277 120.302 120.400 -0.625 0.000 2.026 126 K HA -0.104 4.213 4.320 -0.004 0.000 0.208 126 K C 2.132 178.580 176.600 -0.253 0.000 1.048 126 K CA 1.498 57.416 56.287 -0.614 0.000 0.929 126 K CB -0.330 31.924 32.500 -0.410 0.000 0.713 126 K HN 0.196 nan 8.250 nan 0.000 0.439 127 S N 0.704 116.326 115.700 -0.131 0.000 2.603 127 S HA 0.081 4.548 4.470 -0.004 0.000 0.229 127 S C 0.481 175.098 174.600 0.028 0.000 0.972 127 S CA 0.336 58.503 58.200 -0.055 0.000 0.935 127 S CB -0.155 63.004 63.200 -0.069 0.000 0.769 127 S HN 0.115 nan 8.310 nan 0.000 0.536 128 L N 2.088 123.346 121.223 0.058 0.000 2.358 128 L HA 0.469 4.807 4.340 -0.004 0.000 0.268 128 L C -2.031 174.901 176.870 0.104 0.000 1.032 128 L CA -2.294 52.634 54.840 0.147 0.000 0.805 128 L CB 0.392 42.584 42.059 0.221 0.000 1.253 128 L HN -0.022 nan 8.230 nan 0.000 0.452 129 P HA 0.291 nan 4.420 nan 0.000 0.279 129 P C -1.228 176.192 177.300 0.201 0.000 1.239 129 P CA -0.461 62.746 63.100 0.179 0.000 0.789 129 P CB 1.706 33.493 31.700 0.146 0.000 0.933 130 L N 2.742 124.146 121.223 0.302 0.000 2.341 130 L HA 0.506 4.843 4.340 -0.004 0.000 0.278 130 L C -0.465 176.656 176.870 0.420 0.000 1.005 130 L CA -0.477 54.567 54.840 0.340 0.000 0.818 130 L CB 1.126 43.421 42.059 0.393 0.000 1.259 130 L HN 0.464 nan 8.230 nan 0.000 0.418 131 N N 4.578 123.468 118.700 0.317 0.000 2.461 131 N HA 0.588 5.325 4.740 -0.004 0.000 0.284 131 N C -1.814 173.901 175.510 0.343 0.000 1.049 131 N CA -0.526 52.721 53.050 0.328 0.000 0.889 131 N CB 0.994 39.590 38.487 0.181 0.000 1.365 131 N HN 0.546 nan 8.380 nan 0.000 0.499 132 L N 4.176 125.663 121.223 0.441 0.000 2.313 132 L HA 0.537 4.875 4.340 -0.004 0.000 0.283 132 L C -0.751 176.387 176.870 0.447 0.000 1.013 132 L CA -1.051 54.014 54.840 0.374 0.000 0.816 132 L CB 0.808 43.077 42.059 0.350 0.000 1.236 132 L HN 0.606 nan 8.230 nan 0.000 0.419 133 Y N 0.813 121.249 120.300 0.226 0.000 2.633 133 Y HA 0.809 5.357 4.550 -0.004 0.000 0.339 133 Y C -0.597 175.474 175.900 0.285 0.000 1.045 133 Y CA -1.062 57.184 58.100 0.244 0.000 1.098 133 Y CB 1.537 40.071 38.460 0.123 0.000 1.296 133 Y HN 0.687 nan 8.280 nan 0.000 0.494 134 H N -0.687 118.477 119.070 0.157 0.000 3.017 134 H HA 0.731 5.284 4.556 -0.005 0.000 0.346 134 H C -2.120 173.279 175.328 0.119 0.000 1.286 134 H CA -1.454 54.604 56.048 0.016 0.000 1.120 134 H CB 2.137 31.907 29.762 0.013 0.000 1.860 134 H HN 0.740 nan 8.280 nan 0.000 0.542 135 I N 2.327 122.809 120.570 -0.146 0.000 2.420 135 I HA 0.271 4.438 4.170 -0.004 0.000 0.282 135 I C -0.834 175.039 176.117 -0.407 0.000 1.019 135 I CA -0.259 60.875 61.300 -0.275 0.000 1.130 135 I CB 1.514 39.423 38.000 -0.152 0.000 1.262 135 I HN 0.581 nan 8.210 nan 0.000 0.454 136 Q N 5.188 124.648 119.800 -0.566 0.000 2.462 136 Q HA 0.417 4.755 4.340 -0.004 0.000 0.285 136 Q C -1.977 173.779 176.000 -0.407 0.000 1.035 136 Q CA -0.581 54.968 55.803 -0.424 0.000 0.799 136 Q CB 1.649 30.217 28.738 -0.284 0.000 1.452 136 Q HN 0.385 nan 8.270 nan 0.000 0.404 137 W N 2.476 123.747 121.300 -0.049 0.000 2.253 137 W HA 0.410 5.068 4.660 -0.004 0.000 0.322 137 W C 0.032 176.576 176.519 0.042 0.000 1.342 137 W CA -0.044 57.299 57.345 -0.004 0.000 1.218 137 W CB 0.654 30.192 29.460 0.130 0.000 1.205 137 W HN 0.274 nan 8.180 nan 0.000 0.551 138 K N 2.678 123.106 120.400 0.046 0.000 2.221 138 K HA 0.606 4.924 4.320 -0.004 0.000 0.243 138 K C -1.646 174.974 176.600 0.032 0.000 0.968 138 K CA -1.408 54.832 56.287 -0.079 0.000 0.846 138 K CB 1.295 33.389 32.500 -0.676 0.000 1.141 138 K HN 0.341 nan 8.250 nan 0.000 0.434 139 F N 0.889 120.833 119.950 -0.010 0.000 2.539 139 F HA 0.478 5.002 4.527 -0.004 0.000 0.318 139 F C -0.657 175.164 175.800 0.035 0.000 1.135 139 F CA -0.570 57.366 58.000 -0.106 0.000 0.915 139 F CB 1.396 40.069 39.000 -0.545 0.000 1.176 139 F HN 0.246 nan 8.300 nan 0.000 0.440 140 R N 3.967 124.343 120.500 -0.207 0.000 2.435 140 R HA 0.143 4.480 4.340 -0.004 0.000 0.308 140 R C -1.388 174.729 176.300 -0.304 0.000 0.975 140 R CA -0.898 55.176 56.100 -0.043 0.000 0.867 140 R CB 1.272 31.654 30.300 0.135 0.000 1.171 140 R HN 0.516 nan 8.270 nan 0.000 0.470 141 D N 2.712 123.118 120.400 0.009 0.000 2.482 141 D HA -0.027 4.610 4.640 -0.004 0.000 0.244 141 D C -0.276 176.030 176.300 0.010 0.000 1.242 141 D CA 0.341 54.399 54.000 0.096 0.000 1.097 141 D CB 0.205 41.208 40.800 0.338 0.000 1.109 141 D HN 0.270 nan 8.370 nan 0.000 0.510 142 E N 1.515 121.666 120.200 -0.082 0.000 2.373 142 E HA 0.015 4.362 4.350 -0.004 0.000 0.267 142 E C 1.263 177.844 176.600 -0.031 0.000 1.032 142 E CA -0.250 56.120 56.400 -0.050 0.000 0.889 142 E CB 0.756 30.403 29.700 -0.088 0.000 0.984 142 E HN 0.249 nan 8.360 nan 0.000 0.425 143 Q N 2.774 122.565 119.800 -0.016 0.000 2.028 143 Q HA -0.236 4.101 4.340 -0.004 0.000 0.213 143 Q C -0.098 175.883 176.000 -0.031 0.000 1.017 143 Q CA 1.979 57.773 55.803 -0.015 0.000 0.875 143 Q CB -0.079 28.650 28.738 -0.014 0.000 0.962 143 Q HN 0.546 nan 8.270 nan 0.000 0.413 144 R N -0.086 120.382 120.500 -0.054 0.000 2.631 144 R HA 0.484 4.821 4.340 -0.004 0.000 0.289 144 R C -2.820 173.414 176.300 -0.110 0.000 1.303 144 R CA -1.744 54.312 56.100 -0.073 0.000 0.989 144 R CB 1.001 31.257 30.300 -0.073 0.000 1.208 144 R HN -0.089 nan 8.270 nan 0.000 0.461 145 P HA 0.124 nan 4.420 nan 0.000 0.268 145 P C -0.787 176.414 177.300 -0.165 0.000 1.208 145 P CA -0.315 62.717 63.100 -0.114 0.000 0.777 145 P CB 0.575 32.225 31.700 -0.083 0.000 0.875 146 R N 0.968 121.342 120.500 -0.210 0.000 2.739 146 R HA 0.386 4.723 4.340 -0.004 0.000 0.266 146 R C -1.067 175.039 176.300 -0.322 0.000 1.044 146 R CA -0.578 55.261 56.100 -0.434 0.000 0.885 146 R CB 0.406 30.193 30.300 -0.855 0.000 1.260 146 R HN 0.278 nan 8.270 nan 0.000 0.477 147 F N 1.083 121.051 119.950 0.030 0.000 3.071 147 F HA -0.192 4.333 4.527 -0.004 0.000 0.295 147 F C 0.945 176.596 175.800 -0.248 0.000 0.919 147 F CA 1.496 59.492 58.000 -0.008 0.000 1.050 147 F CB -2.206 36.786 39.000 -0.013 0.000 1.040 147 F HN 1.047 nan 8.300 nan 0.000 0.692 148 G N -0.011 108.497 108.800 -0.487 0.000 2.614 148 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.303 148 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.303 148 G C 1.070 175.678 174.900 -0.487 0.000 1.270 148 G CA 1.505 46.081 45.100 -0.873 0.000 0.988 148 G HN 1.686 nan 8.290 nan 0.000 0.551 149 V N -1.267 118.293 119.914 -0.590 0.000 2.511 149 V HA -0.277 3.840 4.120 -0.004 0.000 0.257 149 V C 2.752 178.837 176.094 -0.016 0.000 1.088 149 V CA 3.473 65.638 62.300 -0.226 0.000 1.098 149 V CB -0.765 31.035 31.823 -0.040 0.000 0.674 149 V HN 0.654 nan 8.190 nan 0.000 0.470 150 M N -0.113 119.474 119.600 -0.022 0.000 2.254 150 M HA 0.068 4.546 4.480 -0.004 0.000 0.265 150 M C 1.660 177.966 176.300 0.010 0.000 1.066 150 M CA 1.393 56.710 55.300 0.027 0.000 1.123 150 M CB -0.431 32.214 32.600 0.075 0.000 1.388 150 M HN 0.452 nan 8.290 nan 0.000 0.425 151 R N 1.092 121.600 120.500 0.013 0.000 2.718 151 R HA 0.426 4.764 4.340 -0.004 0.000 0.266 151 R C -0.637 175.640 176.300 -0.039 0.000 1.776 151 R CA -0.221 55.850 56.100 -0.048 0.000 1.567 151 R CB 0.625 30.910 30.300 -0.025 0.000 1.336 151 R HN 0.203 nan 8.270 nan 0.000 0.619 152 G N 0.637 109.435 108.800 -0.004 0.000 2.613 152 G HA2 0.283 4.240 3.960 -0.004 0.000 0.303 152 G HA3 0.283 4.240 3.960 -0.004 0.000 0.303 152 G C 0.165 175.039 174.900 -0.043 0.000 1.312 152 G CA -0.573 44.577 45.100 0.084 0.000 1.036 152 G HN 0.447 nan 8.290 nan 0.000 0.513 153 R N -1.108 119.317 120.500 -0.124 0.000 2.167 153 R HA 0.169 4.506 4.340 -0.004 0.000 0.201 153 R C 0.558 176.585 176.300 -0.456 0.000 1.024 153 R CA 0.109 55.917 56.100 -0.487 0.000 1.053 153 R CB 0.410 30.200 30.300 -0.850 0.000 0.987 153 R HN 0.499 nan 8.270 nan 0.000 0.493 154 E N 1.311 121.484 120.200 -0.045 0.000 2.081 154 E HA 0.187 4.534 4.350 -0.004 0.000 0.281 154 E C -1.286 175.641 176.600 0.545 0.000 0.986 154 E CA -0.374 56.152 56.400 0.210 0.000 0.796 154 E CB 0.615 30.415 29.700 0.166 0.000 1.085 154 E HN -0.026 nan 8.360 nan 0.000 0.398 155 F N 2.139 122.365 119.950 0.460 0.000 2.643 155 F HA 0.540 5.065 4.527 -0.005 0.000 0.314 155 F C -1.910 174.115 175.800 0.375 0.000 1.096 155 F CA -1.493 56.828 58.000 0.535 0.000 0.953 155 F CB 0.837 39.992 39.000 0.258 0.000 1.345 155 F HN 0.190 nan 8.300 nan 0.000 0.468 156 L N 3.756 124.981 121.223 0.003 0.000 2.272 156 L HA 0.588 4.926 4.340 -0.004 0.000 0.289 156 L C -0.906 175.793 176.870 -0.285 0.000 1.032 156 L CA -0.422 53.993 54.840 -0.709 0.000 0.810 156 L CB 1.259 42.562 42.059 -1.259 0.000 1.205 156 L HN 0.880 nan 8.230 nan 0.000 0.422 157 M N 4.474 123.871 119.600 -0.338 0.000 2.535 157 M HA 0.412 4.890 4.480 -0.004 0.000 0.314 157 M C -1.065 175.109 176.300 -0.211 0.000 1.153 157 M CA -0.914 54.305 55.300 -0.134 0.000 0.924 157 M CB 1.790 34.380 32.600 -0.017 0.000 1.710 157 M HN 0.433 nan 8.290 nan 0.000 0.451 158 K N 4.131 124.455 120.400 -0.126 0.000 2.299 158 K HA 0.225 4.542 4.320 -0.004 0.000 0.268 158 K C -1.697 174.891 176.600 -0.019 0.000 1.075 158 K CA -0.263 55.965 56.287 -0.098 0.000 0.936 158 K CB 0.249 32.669 32.500 -0.132 0.000 1.228 158 K HN 0.689 nan 8.250 nan 0.000 0.454 159 D N 2.840 123.250 120.400 0.017 0.000 2.233 159 D HA 0.449 5.087 4.640 -0.004 0.000 0.240 159 D C -0.592 175.715 176.300 0.013 0.000 1.074 159 D CA -0.654 53.336 54.000 -0.017 0.000 0.838 159 D CB 1.653 42.462 40.800 0.016 0.000 1.124 159 D HN 0.396 nan 8.370 nan 0.000 0.475 160 A N 1.996 124.724 122.820 -0.153 0.000 2.354 160 A HA 0.730 5.047 4.320 -0.004 0.000 0.321 160 A C -1.596 175.835 177.584 -0.256 0.000 1.125 160 A CA -0.800 51.265 52.037 0.047 0.000 0.799 160 A CB 1.147 20.265 19.000 0.197 0.000 1.293 160 A HN 0.538 nan 8.150 nan 0.000 0.452 161 Y N 0.133 120.614 120.300 0.302 0.000 2.441 161 Y HA 0.500 5.048 4.550 -0.004 0.000 0.334 161 Y C 0.370 176.287 175.900 0.028 0.000 1.061 161 Y CA -0.456 57.691 58.100 0.078 0.000 1.032 161 Y CB 2.372 40.828 38.460 -0.006 0.000 1.266 161 Y HN 0.810 nan 8.280 nan 0.000 0.441 162 S N 1.978 117.689 115.700 0.018 0.000 2.621 162 S HA 0.893 5.360 4.470 -0.004 0.000 0.302 162 S C -1.301 173.048 174.600 -0.420 0.000 1.093 162 S CA -0.716 57.496 58.200 0.020 0.000 1.017 162 S CB 1.365 64.718 63.200 0.254 0.000 1.077 162 S HN 0.393 nan 8.310 nan 0.000 0.517 163 F N 0.400 120.409 119.950 0.099 0.000 2.557 163 F HA 0.574 5.098 4.527 -0.004 0.000 0.316 163 F C -0.314 175.550 175.800 0.107 0.000 1.141 163 F CA -0.623 57.372 58.000 -0.009 0.000 0.922 163 F CB 2.052 40.867 39.000 -0.307 0.000 1.194 163 F HN 0.602 nan 8.300 nan 0.000 0.443 164 D N 0.269 120.833 120.400 0.274 0.000 2.714 164 D HA 0.556 5.193 4.640 -0.004 0.000 0.278 164 D C 0.408 176.847 176.300 0.233 0.000 1.102 164 D CA -0.657 53.489 54.000 0.243 0.000 1.108 164 D CB 1.917 42.831 40.800 0.190 0.000 1.444 164 D HN 0.183 nan 8.370 nan 0.000 0.568 165 V N -1.682 118.332 119.914 0.167 0.000 2.391 165 V HA 0.103 4.220 4.120 -0.004 0.000 0.237 165 V C 0.783 176.824 176.094 -0.087 0.000 1.046 165 V CA 1.019 63.379 62.300 0.100 0.000 1.053 165 V CB -0.951 30.933 31.823 0.102 0.000 0.704 165 V HN 0.593 nan 8.190 nan 0.000 0.475 166 D N 0.473 120.806 120.400 -0.112 0.000 2.142 166 D HA 0.116 4.754 4.640 -0.004 0.000 0.293 166 D C 1.352 177.436 176.300 -0.360 0.000 1.133 166 D CA 0.604 54.449 54.000 -0.259 0.000 1.023 166 D CB 0.009 40.740 40.800 -0.115 0.000 1.111 166 D HN 0.402 nan 8.370 nan 0.000 0.424 167 E N -1.961 118.158 120.200 -0.135 0.000 2.566 167 E HA 0.162 4.509 4.350 -0.004 0.000 0.193 167 E C 1.317 177.882 176.600 -0.058 0.000 0.945 167 E CA 0.380 56.787 56.400 0.011 0.000 1.449 167 E CB 0.314 30.099 29.700 0.142 0.000 1.654 167 E HN 0.300 nan 8.360 nan 0.000 0.844 168 A N 0.637 123.426 122.820 -0.051 0.000 1.970 168 A HA 0.161 4.479 4.320 -0.004 0.000 0.216 168 A C 2.107 179.670 177.584 -0.034 0.000 1.170 168 A CA 1.577 53.585 52.037 -0.049 0.000 0.645 168 A CB -0.591 18.390 19.000 -0.031 0.000 0.816 168 A HN 0.262 nan 8.150 nan 0.000 0.447 169 G N -0.462 108.331 108.800 -0.012 0.000 2.394 169 G HA2 0.110 4.068 3.960 -0.004 0.000 0.215 169 G HA3 0.110 4.068 3.960 -0.004 0.000 0.215 169 G C 1.721 176.649 174.900 0.047 0.000 1.165 169 G CA 1.129 46.245 45.100 0.027 0.000 0.784 169 G HN 0.694 nan 8.290 nan 0.000 0.535 170 A N 0.905 123.757 122.820 0.053 0.000 1.940 170 A HA -0.027 4.290 4.320 -0.004 0.000 0.219 170 A C 2.404 179.985 177.584 -0.005 0.000 1.176 170 A CA 1.650 53.737 52.037 0.082 0.000 0.631 170 A CB -0.393 18.715 19.000 0.181 0.000 0.814 170 A HN 0.344 nan 8.150 nan 0.000 0.446 171 R N -0.390 120.034 120.500 -0.127 0.000 2.096 171 R HA -0.109 4.229 4.340 -0.004 0.000 0.235 171 R C 2.162 178.460 176.300 -0.004 0.000 1.127 171 R CA 1.623 57.639 56.100 -0.140 0.000 0.968 171 R CB -0.229 29.950 30.300 -0.201 0.000 0.861 171 R HN 0.526 nan 8.270 nan 0.000 0.440 172 K N -0.156 120.249 120.400 0.008 0.000 2.063 172 K HA -0.102 4.216 4.320 -0.004 0.000 0.208 172 K C 2.235 178.870 176.600 0.059 0.000 1.048 172 K CA 1.669 57.975 56.287 0.032 0.000 0.928 172 K CB -0.058 32.462 32.500 0.034 0.000 0.713 172 K HN 0.019 nan 8.250 nan 0.000 0.442 173 S N 0.342 116.089 115.700 0.077 0.000 2.349 173 S HA -0.195 4.272 4.470 -0.004 0.000 0.216 173 S C 1.669 176.293 174.600 0.041 0.000 1.033 173 S CA 1.291 59.530 58.200 0.064 0.000 1.021 173 S CB -0.548 62.721 63.200 0.114 0.000 0.968 173 S HN 0.334 nan 8.310 nan 0.000 0.426 174 Y N 2.904 123.214 120.300 0.017 0.000 2.062 174 Y HA -0.379 4.169 4.550 -0.004 0.000 0.273 174 Y C 2.169 178.063 175.900 -0.009 0.000 1.206 174 Y CA 2.174 60.311 58.100 0.062 0.000 1.125 174 Y CB -0.619 37.929 38.460 0.145 0.000 0.951 174 Y HN 0.229 nan 8.280 nan 0.000 0.501 175 N N 0.260 119.115 118.700 0.259 0.000 2.060 175 N HA -0.217 4.521 4.740 -0.004 0.000 0.195 175 N C 1.626 177.175 175.510 0.065 0.000 1.028 175 N CA 2.080 55.202 53.050 0.119 0.000 0.861 175 N CB -0.325 38.179 38.487 0.030 0.000 1.029 175 N HN 0.445 nan 8.380 nan 0.000 0.428 176 K N -0.157 120.269 120.400 0.043 0.000 1.991 176 K HA -0.079 4.239 4.320 -0.004 0.000 0.212 176 K C 2.035 178.635 176.600 0.000 0.000 1.049 176 K CA 1.229 57.585 56.287 0.115 0.000 0.932 176 K CB -0.152 32.364 32.500 0.025 0.000 0.717 176 K HN 0.130 nan 8.250 nan 0.000 0.441 177 M N 0.249 119.672 119.600 -0.296 0.000 2.073 177 M HA -0.217 4.260 4.480 -0.004 0.000 0.258 177 M C 2.195 178.281 176.300 -0.357 0.000 1.070 177 M CA 1.648 56.648 55.300 -0.501 0.000 1.103 177 M CB -1.133 30.814 32.600 -1.090 0.000 1.321 177 M HN 0.178 nan 8.290 nan 0.000 0.405 178 F N 1.084 120.769 119.950 -0.442 0.000 2.063 178 F HA -0.303 4.222 4.527 -0.003 0.000 0.298 178 F C 2.254 177.988 175.800 -0.111 0.000 1.105 178 F CA 1.877 59.742 58.000 -0.227 0.000 1.215 178 F CB -0.089 38.844 39.000 -0.112 0.000 0.972 178 F HN -0.102 nan 8.300 nan 0.000 0.483 179 V N 0.564 120.681 119.914 0.337 0.000 2.295 179 V HA -0.338 3.779 4.120 -0.004 0.000 0.246 179 V C 2.710 178.893 176.094 0.149 0.000 1.049 179 V CA 1.768 64.190 62.300 0.204 0.000 1.024 179 V CB -1.677 30.208 31.823 0.102 0.000 0.648 179 V HN 0.538 nan 8.190 nan 0.000 0.447 180 A N -0.798 122.133 122.820 0.184 0.000 1.917 180 A HA -0.259 4.058 4.320 -0.004 0.000 0.219 180 A C 2.117 179.668 177.584 -0.054 0.000 1.182 180 A CA 2.191 54.271 52.037 0.072 0.000 0.633 180 A CB -0.786 18.160 19.000 -0.089 0.000 0.819 180 A HN 0.552 nan 8.150 nan 0.000 0.448 181 Y N -0.083 119.966 120.300 -0.419 0.000 2.145 181 Y HA -0.122 4.426 4.550 -0.004 0.000 0.286 181 Y C 2.315 177.890 175.900 -0.541 0.000 1.145 181 Y CA 0.747 58.408 58.100 -0.732 0.000 1.148 181 Y CB -0.941 36.859 38.460 -1.100 0.000 0.981 181 Y HN 0.182 nan 8.280 nan 0.000 0.507 182 L N -0.395 120.741 121.223 -0.144 0.000 1.997 182 L HA -0.337 4.000 4.340 -0.004 0.000 0.216 182 L C 2.641 179.459 176.870 -0.087 0.000 1.074 182 L CA 1.749 56.522 54.840 -0.110 0.000 0.763 182 L CB -0.573 41.350 42.059 -0.227 0.000 0.890 182 L HN 0.228 nan 8.230 nan 0.000 0.434 183 R N -0.629 119.814 120.500 -0.095 0.000 2.070 183 R HA -0.122 4.215 4.340 -0.004 0.000 0.232 183 R C 2.184 178.384 176.300 -0.168 0.000 1.138 183 R CA 1.943 57.995 56.100 -0.080 0.000 0.936 183 R CB -1.225 29.055 30.300 -0.034 0.000 0.839 183 R HN 0.364 nan 8.270 nan 0.000 0.429 184 T N 1.771 116.128 114.554 -0.329 0.000 2.594 184 T HA -0.215 4.132 4.350 -0.004 0.000 0.266 184 T C 1.736 176.166 174.700 -0.451 0.000 1.070 184 T CA 2.140 63.933 62.100 -0.512 0.000 1.166 184 T CB -0.447 67.870 68.868 -0.918 0.000 0.862 184 T HN 0.105 nan 8.240 nan 0.000 0.436 185 F N 1.520 121.352 119.950 -0.197 0.000 2.186 185 F HA 0.144 4.668 4.527 -0.005 0.000 0.299 185 F C 2.666 178.431 175.800 -0.058 0.000 1.090 185 F CA 0.284 58.202 58.000 -0.136 0.000 1.307 185 F CB -1.224 37.696 39.000 -0.134 0.000 1.019 185 F HN 0.160 nan 8.300 nan 0.000 0.489 186 A N 0.676 123.562 122.820 0.110 0.000 1.908 186 A HA -0.196 4.121 4.320 -0.004 0.000 0.218 186 A C 2.377 179.996 177.584 0.058 0.000 1.181 186 A CA 1.488 53.581 52.037 0.093 0.000 0.627 186 A CB -0.595 18.454 19.000 0.081 0.000 0.818 186 A HN 0.292 nan 8.150 nan 0.000 0.445 187 R N -1.162 119.344 120.500 0.010 0.000 2.152 187 R HA -0.048 4.290 4.340 -0.004 0.000 0.232 187 R C 1.538 177.849 176.300 0.018 0.000 1.117 187 R CA 1.489 57.589 56.100 -0.000 0.000 0.981 187 R CB -0.482 29.793 30.300 -0.042 0.000 0.870 187 R HN 0.517 nan 8.270 nan 0.000 0.451 188 M N 0.066 119.685 119.600 0.032 0.000 2.659 188 M HA 0.101 4.579 4.480 -0.004 0.000 0.243 188 M C 0.495 176.850 176.300 0.092 0.000 1.111 188 M CA 0.624 55.964 55.300 0.067 0.000 1.070 188 M CB 0.447 33.102 32.600 0.092 0.000 1.525 188 M HN 0.367 nan 8.290 nan 0.000 0.517 189 G N 1.484 110.334 108.800 0.083 0.000 2.353 189 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.294 189 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.294 189 G C -0.546 174.406 174.900 0.086 0.000 1.077 189 G CA -0.193 44.955 45.100 0.081 0.000 1.098 189 G HN 0.424 nan 8.290 nan 0.000 0.511 190 L N -1.009 120.276 121.223 0.103 0.000 2.409 190 L HA 0.531 4.868 4.340 -0.004 0.000 0.262 190 L C 0.206 177.145 176.870 0.114 0.000 0.992 190 L CA -1.045 53.853 54.840 0.096 0.000 0.817 190 L CB 2.204 44.324 42.059 0.102 0.000 1.350 190 L HN 0.099 nan 8.230 nan 0.000 0.411 191 K N 2.483 122.940 120.400 0.094 0.000 2.385 191 K HA 0.498 4.815 4.320 -0.004 0.000 0.229 191 K C -0.374 176.286 176.600 0.100 0.000 1.089 191 K CA -0.281 56.083 56.287 0.129 0.000 1.060 191 K CB 1.269 33.839 32.500 0.117 0.000 1.698 191 K HN 0.570 nan 8.250 nan 0.000 0.469 192 A N 3.430 126.303 122.820 0.088 0.000 2.328 192 A HA 0.464 4.782 4.320 -0.004 0.000 0.284 192 A C -0.112 177.565 177.584 0.155 0.000 1.160 192 A CA -0.523 51.528 52.037 0.022 0.000 0.818 192 A CB 0.295 19.151 19.000 -0.241 0.000 1.087 192 A HN 0.494 nan 8.150 nan 0.000 0.504 193 I N 4.080 124.697 120.570 0.079 0.000 2.410 193 I HA 0.303 4.471 4.170 -0.004 0.000 0.286 193 I C -2.482 173.522 176.117 -0.189 0.000 1.009 193 I CA -2.662 58.690 61.300 0.087 0.000 1.111 193 I CB 1.420 39.501 38.000 0.136 0.000 1.262 193 I HN 0.391 nan 8.210 nan 0.000 0.443 194 P HA 0.172 nan 4.420 nan 0.000 0.265 194 P C -0.877 176.306 177.300 -0.196 0.000 1.222 194 P CA 0.149 62.793 63.100 -0.760 0.000 0.767 194 P CB 0.415 31.619 31.700 -0.828 0.000 0.801 195 M N 1.897 121.390 119.600 -0.179 0.000 2.457 195 M HA 0.538 5.016 4.480 -0.004 0.000 0.300 195 M C 0.008 176.258 176.300 -0.083 0.000 1.141 195 M CA -1.221 54.050 55.300 -0.048 0.000 0.901 195 M CB 2.563 35.117 32.600 -0.077 0.000 1.687 195 M HN 0.042 nan 8.290 nan 0.000 0.449 196 R N 1.160 121.569 120.500 -0.152 0.000 2.758 196 R HA 0.528 4.865 4.340 -0.004 0.000 0.263 196 R C -0.223 175.960 176.300 -0.195 0.000 1.010 196 R CA 0.467 56.375 56.100 -0.320 0.000 1.114 196 R CB 0.255 30.402 30.300 -0.256 0.000 0.985 196 R HN 0.871 nan 8.270 nan 0.000 0.439 197 A N 1.308 124.014 122.820 -0.189 0.000 2.602 197 A HA 0.308 4.625 4.320 -0.004 0.000 0.290 197 A C -1.126 176.433 177.584 -0.043 0.000 1.114 197 A CA -0.781 51.201 52.037 -0.092 0.000 0.683 197 A CB 1.307 20.251 19.000 -0.094 0.000 1.281 197 A HN 0.738 nan 8.150 nan 0.000 0.416 198 E N -0.700 119.511 120.200 0.018 0.000 2.374 198 E HA 0.324 4.672 4.350 -0.004 0.000 0.260 198 E C 1.173 177.860 176.600 0.146 0.000 1.101 198 E CA 0.518 56.958 56.400 0.066 0.000 0.907 198 E CB 0.929 30.672 29.700 0.072 0.000 1.014 198 E HN 0.753 nan 8.360 nan 0.000 0.427 199 T N 0.454 115.117 114.554 0.183 0.000 3.021 199 T HA 0.271 4.618 4.350 -0.004 0.000 0.245 199 T C 1.107 175.971 174.700 0.273 0.000 1.028 199 T CA 0.919 63.214 62.100 0.325 0.000 1.139 199 T CB -0.154 68.863 68.868 0.249 0.000 0.884 199 T HN 0.806 nan 8.240 nan 0.000 0.457 200 G N 2.074 110.955 108.800 0.135 0.000 2.569 200 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.259 200 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.259 200 G C -1.534 173.357 174.900 -0.015 0.000 1.263 200 G CA -0.080 45.054 45.100 0.057 0.000 0.928 200 G HN 0.368 nan 8.290 nan 0.000 0.572 201 P HA -0.023 nan 4.420 nan 0.000 0.222 201 P C 1.873 179.112 177.300 -0.102 0.000 1.142 201 P CA 1.332 64.311 63.100 -0.202 0.000 0.788 201 P CB 0.006 31.376 31.700 -0.550 0.000 0.767 202 I N -2.503 118.015 120.570 -0.085 0.000 2.703 202 I HA 0.165 4.333 4.170 -0.004 0.000 0.259 202 I C 1.424 177.455 176.117 -0.142 0.000 1.151 202 I CA 1.080 62.297 61.300 -0.138 0.000 1.470 202 I CB -1.693 36.032 38.000 -0.458 0.000 1.112 202 I HN 0.044 nan 8.210 nan 0.000 0.437 203 G N 0.327 109.100 108.800 -0.045 0.000 2.746 203 G HA2 0.305 4.262 3.960 -0.004 0.000 0.685 203 G HA3 0.305 4.262 3.960 -0.004 0.000 0.685 203 G C 0.062 175.056 174.900 0.156 0.000 1.350 203 G CA -0.226 44.854 45.100 -0.032 0.000 0.837 203 G HN 1.075 nan 8.290 nan 0.000 0.564 204 G N -1.032 107.834 108.800 0.110 0.000 2.408 204 G HA2 0.461 4.418 3.960 -0.004 0.000 0.682 204 G HA3 0.461 4.418 3.960 -0.004 0.000 0.682 204 G C -0.482 174.486 174.900 0.113 0.000 1.303 204 G CA 0.659 45.844 45.100 0.142 0.000 0.966 204 G HN 1.386 nan 8.290 nan 0.000 0.560 205 D N -0.261 120.212 120.400 0.121 0.000 2.594 205 D HA 0.293 4.930 4.640 -0.004 0.000 0.256 205 D C 0.031 176.388 176.300 0.094 0.000 1.393 205 D CA 0.238 54.295 54.000 0.096 0.000 0.797 205 D CB 0.843 41.691 40.800 0.081 0.000 1.110 205 D HN 0.415 nan 8.370 nan 0.000 0.495 206 L N 1.032 122.334 121.223 0.132 0.000 2.680 206 L HA 0.357 4.694 4.340 -0.004 0.000 0.260 206 L C -1.696 175.259 176.870 0.141 0.000 0.975 206 L CA -0.120 54.760 54.840 0.067 0.000 0.920 206 L CB 1.413 43.492 42.059 0.034 0.000 1.234 206 L HN -0.103 nan 8.230 nan 0.000 0.429 207 S N 2.393 118.103 115.700 0.016 0.000 2.543 207 S HA 0.645 5.112 4.470 -0.004 0.000 0.271 207 S C -1.696 172.772 174.600 -0.219 0.000 1.148 207 S CA -0.478 57.719 58.200 -0.006 0.000 0.914 207 S CB 1.321 64.430 63.200 -0.152 0.000 1.096 207 S HN 0.716 nan 8.310 nan 0.000 0.471 208 H N 1.447 120.502 119.070 -0.024 0.000 2.495 208 H HA 0.551 5.104 4.556 -0.005 0.000 0.348 208 H C -0.340 174.852 175.328 -0.227 0.000 1.113 208 H CA -0.553 55.395 56.048 -0.166 0.000 1.195 208 H CB 1.515 31.112 29.762 -0.276 0.000 1.521 208 H HN 0.706 nan 8.280 nan 0.000 0.509 209 E N 1.597 121.720 120.200 -0.129 0.000 2.318 209 E HA 0.337 4.684 4.350 -0.004 0.000 0.265 209 E C -1.086 175.412 176.600 -0.170 0.000 1.069 209 E CA -0.535 55.831 56.400 -0.056 0.000 0.893 209 E CB 0.818 30.492 29.700 -0.044 0.000 1.076 209 E HN 0.394 nan 8.360 nan 0.000 0.414 210 F N 3.045 122.952 119.950 -0.073 0.000 2.382 210 F HA 0.423 4.948 4.527 -0.004 0.000 0.361 210 F C -0.499 175.174 175.800 -0.213 0.000 1.109 210 F CA -0.445 57.462 58.000 -0.154 0.000 1.031 210 F CB 0.894 39.783 39.000 -0.185 0.000 1.234 210 F HN 0.270 nan 8.300 nan 0.000 0.445 211 I N 4.238 124.767 120.570 -0.069 0.000 2.378 211 I HA 0.370 4.538 4.170 -0.004 0.000 0.291 211 I C -0.856 175.227 176.117 -0.058 0.000 0.992 211 I CA -0.811 60.450 61.300 -0.064 0.000 1.154 211 I CB 1.737 39.709 38.000 -0.047 0.000 1.315 211 I HN 0.123 nan 8.210 nan 0.000 0.448 212 V N 7.358 127.227 119.914 -0.076 0.000 2.364 212 V HA 0.266 4.383 4.120 -0.004 0.000 0.272 212 V C 0.305 176.380 176.094 -0.032 0.000 1.036 212 V CA -0.724 61.546 62.300 -0.050 0.000 0.880 212 V CB 0.909 32.694 31.823 -0.064 0.000 0.991 212 V HN 0.446 nan 8.190 nan 0.000 0.460 213 L N 5.082 126.297 121.223 -0.013 0.000 2.500 213 L HA 0.528 4.865 4.340 -0.004 0.000 0.272 213 L C 0.494 177.352 176.870 -0.020 0.000 1.149 213 L CA 0.470 55.300 54.840 -0.016 0.000 0.897 213 L CB 0.016 42.074 42.059 -0.003 0.000 1.178 213 L HN 0.783 nan 8.230 nan 0.000 0.473 214 A N 3.006 125.807 122.820 -0.033 0.000 2.515 214 A HA 0.427 4.745 4.320 -0.004 0.000 0.298 214 A C 0.436 177.991 177.584 -0.049 0.000 1.059 214 A CA -0.625 51.392 52.037 -0.034 0.000 0.698 214 A CB 1.397 20.375 19.000 -0.037 0.000 1.289 214 A HN 0.793 nan 8.150 nan 0.000 0.404 215 E N 0.322 120.496 120.200 -0.045 0.000 2.072 215 E HA -0.143 4.205 4.350 -0.004 0.000 0.191 215 E C 1.689 178.246 176.600 -0.071 0.000 0.985 215 E CA 1.557 57.926 56.400 -0.052 0.000 0.801 215 E CB -0.011 29.665 29.700 -0.041 0.000 0.750 215 E HN 0.824 nan 8.360 nan 0.000 0.452 216 T N 0.179 114.682 114.554 -0.085 0.000 3.139 216 T HA -0.028 4.319 4.350 -0.004 0.000 0.267 216 T C 0.846 175.441 174.700 -0.175 0.000 1.164 216 T CA 0.405 62.425 62.100 -0.134 0.000 1.075 216 T CB -0.653 68.121 68.868 -0.156 0.000 0.904 216 T HN 0.160 nan 8.240 nan 0.000 0.540 217 G N 1.087 109.813 108.800 -0.124 0.000 2.491 217 G HA2 0.232 4.190 3.960 -0.004 0.000 0.238 217 G HA3 0.232 4.190 3.960 -0.004 0.000 0.238 217 G C 0.788 175.633 174.900 -0.093 0.000 1.277 217 G CA -0.008 45.024 45.100 -0.113 0.000 0.851 217 G HN 0.453 nan 8.290 nan 0.000 0.573 218 E N 0.754 120.913 120.200 -0.068 0.000 2.230 218 E HA -0.020 4.327 4.350 -0.004 0.000 0.192 218 E C 0.769 177.372 176.600 0.004 0.000 0.987 218 E CA 0.393 56.790 56.400 -0.004 0.000 0.841 218 E CB 0.048 29.784 29.700 0.059 0.000 0.783 218 E HN 0.187 nan 8.360 nan 0.000 0.481 219 S N -0.165 115.530 115.700 -0.010 0.000 2.525 219 S HA 0.621 5.089 4.470 -0.004 0.000 0.290 219 S C -0.213 174.373 174.600 -0.024 0.000 1.152 219 S CA -0.195 58.004 58.200 -0.003 0.000 1.072 219 S CB 1.490 64.693 63.200 0.006 0.000 1.027 219 S HN 0.358 nan 8.310 nan 0.000 0.500 220 G N 1.691 110.481 108.800 -0.017 0.000 2.322 220 G HA2 0.569 4.527 3.960 -0.004 0.000 0.309 220 G HA3 0.569 4.527 3.960 -0.004 0.000 0.309 220 G C -0.535 174.341 174.900 -0.041 0.000 1.121 220 G CA -0.522 44.536 45.100 -0.069 0.000 0.886 220 G HN 0.796 nan 8.290 nan 0.000 0.447 221 V N 0.622 120.458 119.914 -0.130 0.000 2.823 221 V HA 0.767 4.885 4.120 -0.004 0.000 0.312 221 V C -1.379 174.671 176.094 -0.073 0.000 1.072 221 V CA -1.596 60.707 62.300 0.004 0.000 0.937 221 V CB 1.323 33.156 31.823 0.016 0.000 1.013 221 V HN 0.666 nan 8.190 nan 0.000 0.430 222 Y N 4.837 125.198 120.300 0.101 0.000 2.338 222 Y HA 0.829 5.377 4.550 -0.005 0.000 0.333 222 Y C 0.048 176.133 175.900 0.308 0.000 0.968 222 Y CA -0.929 57.282 58.100 0.185 0.000 1.123 222 Y CB 1.973 40.513 38.460 0.133 0.000 1.165 222 Y HN 0.896 nan 8.280 nan 0.000 0.452 223 I N -1.346 119.502 120.570 0.463 0.000 2.969 223 I HA 0.612 4.780 4.170 -0.004 0.000 0.307 223 I C -1.161 175.193 176.117 0.395 0.000 1.149 223 I CA -1.180 60.349 61.300 0.383 0.000 1.008 223 I CB 2.239 40.353 38.000 0.189 0.000 1.232 223 I HN 0.353 nan 8.210 nan 0.000 0.435 224 D N 3.073 123.665 120.400 0.320 0.000 2.348 224 D HA 0.217 4.854 4.640 -0.004 0.000 0.253 224 D C 0.985 177.348 176.300 0.105 0.000 1.161 224 D CA -0.013 54.090 54.000 0.173 0.000 0.876 224 D CB 1.274 42.156 40.800 0.137 0.000 1.160 224 D HN 0.591 nan 8.370 nan 0.000 0.459 225 R N 2.515 123.059 120.500 0.073 0.000 2.244 225 R HA -0.170 4.167 4.340 -0.004 0.000 0.252 225 R C 0.831 177.141 176.300 0.017 0.000 1.177 225 R CA 1.249 57.375 56.100 0.043 0.000 1.004 225 R CB 0.077 30.393 30.300 0.027 0.000 0.873 225 R HN 0.577 nan 8.270 nan 0.000 0.469 226 D N -0.143 120.261 120.400 0.006 0.000 2.183 226 D HA -0.088 4.550 4.640 -0.004 0.000 0.203 226 D C 1.613 177.871 176.300 -0.070 0.000 0.969 226 D CA 0.638 54.620 54.000 -0.030 0.000 0.842 226 D CB 0.049 40.830 40.800 -0.032 0.000 0.957 226 D HN 0.013 nan 8.370 nan 0.000 0.484 227 V N 0.866 120.751 119.914 -0.049 0.000 3.140 227 V HA -0.159 3.958 4.120 -0.004 0.000 0.269 227 V C 2.006 178.035 176.094 -0.108 0.000 1.149 227 V CA 0.939 63.182 62.300 -0.095 0.000 1.162 227 V CB -0.275 31.559 31.823 0.019 0.000 0.756 227 V HN 0.169 nan 8.190 nan 0.000 0.523 228 L N -0.628 120.566 121.223 -0.049 0.000 2.477 228 L HA 0.166 4.503 4.340 -0.004 0.000 0.220 228 L C 1.278 178.133 176.870 -0.024 0.000 1.106 228 L CA 0.659 55.498 54.840 -0.002 0.000 0.851 228 L CB -0.121 41.951 42.059 0.022 0.000 0.994 228 L HN 0.324 nan 8.230 nan 0.000 0.462 229 N N 0.103 118.755 118.700 -0.079 0.000 2.538 229 N HA 0.268 5.005 4.740 -0.004 0.000 0.291 229 N C -0.494 174.932 175.510 -0.139 0.000 1.323 229 N CA -0.198 52.810 53.050 -0.069 0.000 0.934 229 N CB 0.751 39.208 38.487 -0.050 0.000 1.255 229 N HN 0.147 nan 8.380 nan 0.000 0.509 230 L N 1.270 122.337 121.223 -0.261 0.000 2.399 230 L HA 0.528 4.866 4.340 -0.004 0.000 0.265 230 L C -2.086 174.678 176.870 -0.177 0.000 1.089 230 L CA -1.729 52.823 54.840 -0.480 0.000 0.802 230 L CB 0.873 42.134 42.059 -1.330 0.000 1.180 230 L HN -0.041 nan 8.230 nan 0.000 0.454 231 P HA 0.206 nan 4.420 nan 0.000 0.292 231 P C -1.013 176.535 177.300 0.414 0.000 1.287 231 P CA -0.393 62.789 63.100 0.137 0.000 0.800 231 P CB 1.168 32.908 31.700 0.067 0.000 0.945 232 V N 4.992 125.121 119.914 0.358 0.000 2.348 232 V HA 0.245 4.362 4.120 -0.004 0.000 0.270 232 V C -1.905 174.297 176.094 0.180 0.000 1.037 232 V CA -1.786 60.714 62.300 0.334 0.000 0.872 232 V CB 0.138 32.108 31.823 0.244 0.000 1.002 232 V HN 0.536 nan 8.190 nan 0.000 0.464 233 P HA -0.030 nan 4.420 nan 0.000 0.261 233 P C -0.160 177.154 177.300 0.024 0.000 1.158 233 P CA 0.434 63.567 63.100 0.056 0.000 0.758 233 P CB 0.324 32.023 31.700 -0.002 0.000 0.763 234 D N 1.914 122.318 120.400 0.008 0.000 2.348 234 D HA -0.001 4.637 4.640 -0.004 0.000 0.249 234 D C 0.963 177.257 176.300 -0.010 0.000 1.110 234 D CA -0.560 53.444 54.000 0.008 0.000 0.967 234 D CB 0.816 41.623 40.800 0.012 0.000 1.139 234 D HN 0.549 nan 8.370 nan 0.000 0.466 235 E N 0.258 120.460 120.200 0.003 0.000 2.273 235 E HA -0.252 4.095 4.350 -0.004 0.000 0.198 235 E C 0.302 176.907 176.600 0.009 0.000 1.002 235 E CA 1.147 57.552 56.400 0.009 0.000 0.828 235 E CB -0.626 29.082 29.700 0.013 0.000 0.747 235 E HN 0.567 nan 8.360 nan 0.000 0.491 236 N N 1.371 120.066 118.700 -0.009 0.000 2.458 236 N HA 0.166 4.903 4.740 -0.004 0.000 0.274 236 N C -0.589 174.889 175.510 -0.053 0.000 1.242 236 N CA -0.368 52.674 53.050 -0.012 0.000 0.904 236 N CB 1.168 39.654 38.487 -0.002 0.000 1.206 236 N HN -0.092 nan 8.380 nan 0.000 0.510 237 V N 1.539 121.381 119.914 -0.120 0.000 2.673 237 V HA -0.100 4.017 4.120 -0.004 0.000 0.303 237 V C 0.545 176.497 176.094 -0.237 0.000 1.046 237 V CA 0.340 62.506 62.300 -0.223 0.000 1.126 237 V CB 0.657 32.244 31.823 -0.394 0.000 0.934 237 V HN 0.335 nan 8.190 nan 0.000 0.487 238 D N 3.717 124.021 120.400 -0.160 0.000 2.402 238 D HA 0.132 4.770 4.640 -0.004 0.000 0.235 238 D C 0.558 176.799 176.300 -0.098 0.000 1.226 238 D CA -0.014 53.939 54.000 -0.078 0.000 0.918 238 D CB 0.255 41.036 40.800 -0.031 0.000 1.043 238 D HN 0.481 nan 8.370 nan 0.000 0.506 239 Y N 1.623 121.915 120.300 -0.014 0.000 2.384 239 Y HA -0.136 4.412 4.550 -0.004 0.000 0.289 239 Y C 1.875 177.767 175.900 -0.012 0.000 1.152 239 Y CA 1.020 59.108 58.100 -0.020 0.000 1.258 239 Y CB 0.090 38.534 38.460 -0.027 0.000 0.979 239 Y HN 0.486 nan 8.280 nan 0.000 0.549 240 D N -0.663 119.812 120.400 0.124 0.000 2.194 240 D HA -0.017 4.620 4.640 -0.004 0.000 0.204 240 D C 1.564 177.890 176.300 0.043 0.000 0.964 240 D CA 0.893 54.938 54.000 0.077 0.000 0.846 240 D CB -0.223 40.614 40.800 0.062 0.000 0.962 240 D HN 0.326 nan 8.370 nan 0.000 0.490 241 G N 0.344 109.157 108.800 0.021 0.000 2.525 241 G HA2 0.061 4.019 3.960 -0.004 0.000 0.276 241 G HA3 0.061 4.019 3.960 -0.004 0.000 0.276 241 G C -0.458 174.438 174.900 -0.006 0.000 1.388 241 G CA -0.265 44.836 45.100 0.002 0.000 1.050 241 G HN -0.051 nan 8.290 nan 0.000 0.520 242 D N -1.360 119.030 120.400 -0.016 0.000 2.210 242 D HA 0.399 5.037 4.640 -0.004 0.000 0.249 242 D C 0.681 176.958 176.300 -0.038 0.000 1.078 242 D CA -0.460 53.527 54.000 -0.022 0.000 0.875 242 D CB 1.323 42.112 40.800 -0.018 0.000 1.175 242 D HN 0.074 nan 8.370 nan 0.000 0.440 243 L N 1.558 122.755 121.223 -0.045 0.000 3.327 243 L HA 0.223 4.560 4.340 -0.004 0.000 0.299 243 L C 2.021 178.844 176.870 -0.078 0.000 1.201 243 L CA 0.016 54.816 54.840 -0.066 0.000 1.059 243 L CB -1.212 40.800 42.059 -0.078 0.000 1.488 243 L HN 0.485 nan 8.230 nan 0.000 0.609 244 T N -1.623 112.890 114.554 -0.067 0.000 2.803 244 T HA -0.040 4.307 4.350 -0.004 0.000 0.269 244 T C -0.371 174.293 174.700 -0.061 0.000 1.052 244 T CA 1.353 63.407 62.100 -0.076 0.000 1.136 244 T CB -1.470 67.362 68.868 -0.059 0.000 0.864 244 T HN 0.172 nan 8.240 nan 0.000 0.467 245 P HA 0.013 nan 4.420 nan 0.000 0.223 245 P C 1.012 178.305 177.300 -0.013 0.000 1.140 245 P CA 1.007 64.091 63.100 -0.025 0.000 0.783 245 P CB -0.241 31.446 31.700 -0.022 0.000 0.759 246 I N -3.576 116.978 120.570 -0.026 0.000 3.718 246 I HA -0.004 4.163 4.170 -0.004 0.000 0.297 246 I C 1.823 177.939 176.117 -0.003 0.000 1.220 246 I CA -0.015 61.301 61.300 0.026 0.000 1.381 246 I CB -0.247 37.761 38.000 0.013 0.000 1.238 246 I HN -0.219 nan 8.210 nan 0.000 0.448 247 I N 2.188 122.651 120.570 -0.179 0.000 2.142 247 I HA -0.240 3.927 4.170 -0.004 0.000 0.240 247 I C 2.465 178.509 176.117 -0.122 0.000 1.078 247 I CA 1.744 62.827 61.300 -0.361 0.000 1.343 247 I CB -1.104 36.659 38.000 -0.396 0.000 1.046 247 I HN 0.236 nan 8.210 nan 0.000 0.405 248 K N 0.376 120.737 120.400 -0.065 0.000 2.044 248 K HA -0.297 4.020 4.320 -0.004 0.000 0.210 248 K C 2.017 178.629 176.600 0.021 0.000 1.049 248 K CA 2.006 58.285 56.287 -0.012 0.000 0.927 248 K CB -0.415 32.075 32.500 -0.017 0.000 0.713 248 K HN 0.320 nan 8.250 nan 0.000 0.443 249 Q N 0.242 120.060 119.800 0.030 0.000 2.133 249 Q HA -0.204 4.133 4.340 -0.004 0.000 0.208 249 Q C 1.229 177.244 176.000 0.024 0.000 0.991 249 Q CA 1.963 57.779 55.803 0.022 0.000 0.867 249 Q CB -0.320 28.448 28.738 0.050 0.000 0.911 249 Q HN 0.412 nan 8.270 nan 0.000 0.417 250 W N -0.506 120.793 121.300 -0.003 0.000 3.220 250 W HA 0.266 4.924 4.660 -0.004 0.000 0.328 250 W C 1.019 177.593 176.519 0.092 0.000 1.205 250 W CA 0.729 58.123 57.345 0.081 0.000 1.773 250 W CB 0.644 30.236 29.460 0.220 0.000 1.086 250 W HN 0.343 nan 8.180 nan 0.000 0.622 251 T N -4.589 110.092 114.554 0.211 0.000 3.091 251 T HA 0.128 4.475 4.350 -0.004 0.000 0.277 251 T C 1.613 176.379 174.700 0.110 0.000 0.996 251 T CA 0.462 62.667 62.100 0.176 0.000 0.897 251 T CB -0.300 68.659 68.868 0.150 0.000 1.109 251 T HN -0.056 nan 8.240 nan 0.000 0.534 252 S N 2.800 118.546 115.700 0.076 0.000 2.374 252 S HA 0.053 4.520 4.470 -0.004 0.000 0.207 252 S C 1.195 175.837 174.600 0.070 0.000 1.042 252 S CA 0.557 58.789 58.200 0.053 0.000 1.034 252 S CB -1.490 61.722 63.200 0.020 0.000 1.018 252 S HN 0.862 nan 8.310 nan 0.000 0.419 253 V N 0.468 120.417 119.914 0.057 0.000 2.694 253 V HA 0.219 4.336 4.120 -0.004 0.000 0.306 253 V C 0.207 176.384 176.094 0.138 0.000 1.054 253 V CA -0.971 61.380 62.300 0.086 0.000 1.161 253 V CB -1.154 30.697 31.823 0.048 0.000 0.916 253 V HN 0.494 nan 8.190 nan 0.000 0.490 254 Y N 4.221 124.553 120.300 0.054 0.000 2.805 254 Y HA 0.363 4.910 4.550 -0.006 0.000 0.331 254 Y C 0.517 176.491 175.900 0.124 0.000 1.241 254 Y CA 0.979 59.131 58.100 0.086 0.000 1.546 254 Y CB -0.203 38.317 38.460 0.100 0.000 1.248 254 Y HN 1.240 nan 8.280 nan 0.000 0.559 255 A N 4.823 127.358 122.820 -0.475 0.000 2.459 255 A HA 0.906 5.224 4.320 -0.004 0.000 0.296 255 A C -1.580 175.707 177.584 -0.495 0.000 1.039 255 A CA -0.115 51.732 52.037 -0.317 0.000 0.698 255 A CB 1.058 20.024 19.000 -0.057 0.000 1.261 255 A HN 1.408 nan 8.150 nan 0.000 0.405 256 A N 1.401 124.054 122.820 -0.278 0.000 2.513 256 A HA 0.758 5.075 4.320 -0.004 0.000 0.296 256 A C -0.136 177.503 177.584 0.092 0.000 1.052 256 A CA 0.134 52.074 52.037 -0.162 0.000 0.714 256 A CB 0.624 19.462 19.000 -0.270 0.000 1.279 256 A HN 1.978 nan 8.150 nan 0.000 0.397 257 T N -0.315 114.271 114.554 0.053 0.000 2.913 257 T HA 0.338 4.686 4.350 -0.004 0.000 0.297 257 T C 1.055 175.856 174.700 0.168 0.000 1.029 257 T CA 0.342 62.504 62.100 0.103 0.000 1.104 257 T CB 0.915 69.808 68.868 0.042 0.000 0.964 257 T HN 0.924 nan 8.240 nan 0.000 0.532 258 E N 1.293 121.630 120.200 0.228 0.000 2.339 258 E HA -0.287 4.061 4.350 -0.004 0.000 0.201 258 E C 0.627 177.289 176.600 0.103 0.000 1.015 258 E CA 1.575 58.111 56.400 0.226 0.000 0.841 258 E CB -0.276 29.564 29.700 0.232 0.000 0.754 258 E HN 0.703 nan 8.360 nan 0.000 0.508 259 D N 1.211 121.659 120.400 0.080 0.000 2.123 259 D HA -0.104 4.533 4.640 -0.004 0.000 0.200 259 D C 1.953 178.279 176.300 0.043 0.000 0.976 259 D CA 1.900 55.931 54.000 0.052 0.000 0.831 259 D CB 0.107 40.934 40.800 0.044 0.000 0.974 259 D HN 0.379 nan 8.370 nan 0.000 0.469 260 V N -1.110 118.828 119.914 0.041 0.000 3.271 260 V HA 0.205 4.323 4.120 -0.004 0.000 0.327 260 V C 0.321 176.436 176.094 0.035 0.000 1.389 260 V CA -0.630 61.682 62.300 0.021 0.000 1.156 260 V CB -1.186 30.628 31.823 -0.016 0.000 1.103 260 V HN 0.021 nan 8.190 nan 0.000 0.453 261 H N 1.428 120.461 119.070 -0.062 0.000 2.690 261 H HA 0.461 5.015 4.556 -0.003 0.000 0.314 261 H C -0.156 175.104 175.328 -0.112 0.000 1.069 261 H CA -0.019 55.968 56.048 -0.101 0.000 1.436 261 H CB 0.825 30.370 29.762 -0.362 0.000 1.462 261 H HN 0.332 nan 8.280 nan 0.000 0.511 262 E N 6.258 126.380 120.200 -0.129 0.000 2.114 262 E HA 0.161 4.508 4.350 -0.004 0.000 0.266 262 E C -2.094 174.430 176.600 -0.126 0.000 0.896 262 E CA -2.282 54.097 56.400 -0.035 0.000 0.750 262 E CB 1.748 31.431 29.700 -0.028 0.000 1.121 262 E HN 0.638 nan 8.360 nan 0.000 0.413 263 P HA -0.037 nan 4.420 nan 0.000 0.221 263 P C 0.914 178.242 177.300 0.046 0.000 1.150 263 P CA 0.849 64.008 63.100 0.098 0.000 0.800 263 P CB 0.358 32.106 31.700 0.080 0.000 0.787 264 A N 0.419 123.243 122.820 0.007 0.000 1.877 264 A HA -0.217 4.100 4.320 -0.004 0.000 0.216 264 A C 2.407 179.968 177.584 -0.038 0.000 1.186 264 A CA 1.622 53.655 52.037 -0.007 0.000 0.620 264 A CB -1.260 17.737 19.000 -0.006 0.000 0.822 264 A HN 0.035 nan 8.150 nan 0.000 0.443 265 R N -2.217 118.242 120.500 -0.068 0.000 2.189 265 R HA -0.109 4.228 4.340 -0.004 0.000 0.223 265 R C 1.780 177.934 176.300 -0.244 0.000 1.092 265 R CA 1.055 57.091 56.100 -0.105 0.000 0.989 265 R CB -0.333 29.936 30.300 -0.052 0.000 0.876 265 R HN 0.742 nan 8.270 nan 0.000 0.457 266 Y N 1.143 121.131 120.300 -0.521 0.000 2.118 266 Y HA -0.344 4.204 4.550 -0.004 0.000 0.260 266 Y C 2.022 177.725 175.900 -0.328 0.000 1.087 266 Y CA 1.680 59.389 58.100 -0.651 0.000 1.075 266 Y CB -0.108 38.112 38.460 -0.400 0.000 0.995 266 Y HN 0.063 nan 8.280 nan 0.000 0.475 267 E N 0.015 120.154 120.200 -0.102 0.000 2.464 267 E HA -0.415 3.932 4.350 -0.004 0.000 0.250 267 E C 2.216 178.732 176.600 -0.140 0.000 1.063 267 E CA 2.531 58.860 56.400 -0.119 0.000 1.155 267 E CB -0.954 28.725 29.700 -0.035 0.000 1.041 267 E HN 0.407 nan 8.360 nan 0.000 0.495 268 S N -0.136 115.499 115.700 -0.108 0.000 2.419 268 S HA -0.186 4.281 4.470 -0.004 0.000 0.233 268 S C 1.219 175.767 174.600 -0.086 0.000 1.016 268 S CA 1.605 59.756 58.200 -0.081 0.000 0.974 268 S CB -0.134 63.032 63.200 -0.057 0.000 0.786 268 S HN 0.485 nan 8.310 nan 0.000 0.492 269 E N -0.089 120.038 120.200 -0.121 0.000 2.887 269 E HA 0.347 4.694 4.350 -0.004 0.000 0.206 269 E C -0.891 175.639 176.600 -0.118 0.000 0.983 269 E CA -0.407 55.941 56.400 -0.087 0.000 1.141 269 E CB 0.892 30.573 29.700 -0.032 0.000 1.061 269 E HN 0.300 nan 8.360 nan 0.000 0.468 270 V N 2.279 122.075 119.914 -0.195 0.000 2.532 270 V HA 0.305 4.423 4.120 -0.004 0.000 0.294 270 V C -2.437 173.537 176.094 -0.200 0.000 1.036 270 V CA -1.908 60.258 62.300 -0.224 0.000 0.876 270 V CB 1.488 33.064 31.823 -0.412 0.000 1.012 270 V HN 0.171 nan 8.190 nan 0.000 0.432 271 P HA -0.050 nan 4.420 nan 0.000 0.257 271 P C 0.824 178.059 177.300 -0.109 0.000 1.162 271 P CA 0.521 63.564 63.100 -0.096 0.000 0.762 271 P CB 0.800 32.462 31.700 -0.063 0.000 0.753 272 E N 4.343 124.487 120.200 -0.094 0.000 2.209 272 E HA -0.204 4.144 4.350 -0.004 0.000 0.196 272 E C 1.742 178.314 176.600 -0.047 0.000 0.993 272 E CA 1.634 57.984 56.400 -0.082 0.000 0.819 272 E CB -0.507 29.161 29.700 -0.054 0.000 0.745 272 E HN 0.460 nan 8.360 nan 0.000 0.477 273 A N 0.373 123.172 122.820 -0.036 0.000 2.067 273 A HA -0.119 4.198 4.320 -0.004 0.000 0.219 273 A C 1.855 179.431 177.584 -0.013 0.000 1.158 273 A CA 1.430 53.456 52.037 -0.018 0.000 0.661 273 A CB -0.494 18.496 19.000 -0.017 0.000 0.801 273 A HN 0.413 nan 8.150 nan 0.000 0.452 274 N N -1.041 117.642 118.700 -0.027 0.000 2.409 274 N HA 0.025 4.763 4.740 -0.004 0.000 0.174 274 N C 0.130 175.644 175.510 0.006 0.000 1.037 274 N CA -0.284 52.758 53.050 -0.015 0.000 0.898 274 N CB 0.184 38.655 38.487 -0.027 0.000 1.010 274 N HN 0.363 nan 8.380 nan 0.000 0.445 275 R N 1.202 121.683 120.500 -0.031 0.000 2.587 275 R HA 0.026 4.364 4.340 -0.004 0.000 0.268 275 R C -0.741 175.658 176.300 0.165 0.000 0.978 275 R CA 0.502 56.627 56.100 0.041 0.000 1.097 275 R CB 0.272 30.564 30.300 -0.014 0.000 0.917 275 R HN 0.032 nan 8.270 nan 0.000 0.414 276 L N 2.874 124.274 121.223 0.296 0.000 2.676 276 L HA 0.227 4.564 4.340 -0.004 0.000 0.262 276 L C -1.623 175.345 176.870 0.163 0.000 0.965 276 L CA -0.509 54.443 54.840 0.186 0.000 0.920 276 L CB 1.537 43.665 42.059 0.115 0.000 1.260 276 L HN 0.575 nan 8.230 nan 0.000 0.422 277 N N 2.603 121.329 118.700 0.043 0.000 2.437 277 N HA 0.615 5.352 4.740 -0.004 0.000 0.243 277 N C -0.661 174.729 175.510 -0.201 0.000 1.041 277 N CA 0.360 53.264 53.050 -0.243 0.000 0.940 277 N CB 0.879 39.155 38.487 -0.352 0.000 1.133 277 N HN 0.692 nan 8.380 nan 0.000 0.506 278 T N 1.613 116.048 114.554 -0.198 0.000 2.831 278 T HA 0.535 4.882 4.350 -0.004 0.000 0.287 278 T C -0.566 174.047 174.700 -0.145 0.000 1.070 278 T CA -0.710 61.310 62.100 -0.133 0.000 1.010 278 T CB 0.824 69.655 68.868 -0.062 0.000 1.264 278 T HN 0.420 nan 8.240 nan 0.000 0.532 279 R N -0.160 120.280 120.500 -0.100 0.000 2.607 279 R HA 0.766 5.103 4.340 -0.004 0.000 0.261 279 R C 0.101 176.365 176.300 -0.061 0.000 1.051 279 R CA -0.810 55.240 56.100 -0.083 0.000 1.110 279 R CB 1.282 31.537 30.300 -0.076 0.000 1.158 279 R HN 0.802 nan 8.270 nan 0.000 0.543 280 G N 0.095 108.863 108.800 -0.053 0.000 2.554 280 G HA2 0.529 4.487 3.960 -0.004 0.000 0.306 280 G HA3 0.529 4.487 3.960 -0.004 0.000 0.306 280 G C -1.574 173.298 174.900 -0.047 0.000 1.320 280 G CA -0.755 44.318 45.100 -0.046 0.000 0.800 280 G HN 0.380 nan 8.290 nan 0.000 0.481 281 I N 0.745 121.287 120.570 -0.048 0.000 2.468 281 I HA 0.294 4.461 4.170 -0.004 0.000 0.285 281 I C -0.037 176.049 176.117 -0.053 0.000 1.039 281 I CA -0.527 60.743 61.300 -0.049 0.000 1.074 281 I CB 2.244 40.210 38.000 -0.057 0.000 1.228 281 I HN 0.611 nan 8.210 nan 0.000 0.436 282 E N 5.386 125.569 120.200 -0.028 0.000 2.415 282 E HA 0.092 4.439 4.350 -0.004 0.000 0.260 282 E C 0.513 177.094 176.600 -0.032 0.000 1.016 282 E CA -0.070 56.323 56.400 -0.012 0.000 0.924 282 E CB 0.971 30.688 29.700 0.029 0.000 0.961 282 E HN 0.606 nan 8.360 nan 0.000 0.459 283 V N 1.273 121.135 119.914 -0.087 0.000 3.556 283 V HA 0.541 4.658 4.120 -0.004 0.000 0.287 283 V C 0.519 176.619 176.094 0.010 0.000 1.422 283 V CA 0.376 62.594 62.300 -0.136 0.000 1.038 283 V CB 0.367 31.908 31.823 -0.469 0.000 0.850 283 V HN 0.625 nan 8.190 nan 0.000 0.437 284 G N -0.378 108.491 108.800 0.115 0.000 2.411 284 G HA2 0.527 4.485 3.960 -0.004 0.000 0.295 284 G HA3 0.527 4.485 3.960 -0.004 0.000 0.295 284 G C -2.084 173.057 174.900 0.401 0.000 1.542 284 G CA -0.465 44.814 45.100 0.299 0.000 0.814 284 G HN 0.279 nan 8.290 nan 0.000 0.557 285 Q N -0.405 119.650 119.800 0.425 0.000 2.320 285 Q HA 0.625 4.962 4.340 -0.004 0.000 0.272 285 Q C -0.975 175.068 176.000 0.071 0.000 1.023 285 Q CA -0.919 55.005 55.803 0.202 0.000 0.855 285 Q CB 2.403 31.194 28.738 0.087 0.000 1.367 285 Q HN 0.894 nan 8.270 nan 0.000 0.406 286 I N -0.711 119.740 120.570 -0.199 0.000 2.693 286 I HA 0.760 4.928 4.170 -0.004 0.000 0.303 286 I C -1.328 174.576 176.117 -0.355 0.000 1.025 286 I CA -0.845 60.339 61.300 -0.193 0.000 1.086 286 I CB 1.571 39.374 38.000 -0.327 0.000 1.268 286 I HN 0.430 nan 8.210 nan 0.000 0.440 287 F N 3.598 123.588 119.950 0.066 0.000 2.601 287 F HA 0.587 5.112 4.527 -0.004 0.000 0.309 287 F C -0.940 174.983 175.800 0.205 0.000 1.089 287 F CA -0.678 57.452 58.000 0.218 0.000 0.940 287 F CB 2.141 41.234 39.000 0.155 0.000 1.273 287 F HN 0.552 nan 8.300 nan 0.000 0.450 288 Y N 2.609 123.084 120.300 0.292 0.000 2.524 288 Y HA 0.644 5.192 4.550 -0.003 0.000 0.347 288 Y C -1.220 174.673 175.900 -0.012 0.000 1.005 288 Y CA -2.004 56.062 58.100 -0.058 0.000 1.025 288 Y CB 1.687 40.160 38.460 0.022 0.000 1.275 288 Y HN 0.475 nan 8.280 nan 0.000 0.460 289 F N 2.418 121.734 119.950 -1.058 0.000 2.560 289 F HA 0.528 5.053 4.527 -0.004 0.000 0.340 289 F C 0.767 176.092 175.800 -0.791 0.000 1.290 289 F CA -0.826 56.693 58.000 -0.801 0.000 0.986 289 F CB -0.596 38.239 39.000 -0.275 0.000 1.428 289 F HN 0.842 nan 8.300 nan 0.000 0.496 290 G N 2.385 110.546 108.800 -1.065 0.000 2.678 290 G HA2 -0.462 3.496 3.960 -0.004 0.000 0.362 290 G HA3 -0.462 3.496 3.960 -0.004 0.000 0.362 290 G C 1.156 175.870 174.900 -0.311 0.000 1.169 290 G CA 2.480 47.205 45.100 -0.624 0.000 0.933 290 G HN 1.256 nan 8.290 nan 0.000 0.587 291 T N -1.117 113.236 114.554 -0.336 0.000 3.244 291 T HA 0.452 4.799 4.350 -0.004 0.000 0.254 291 T C 1.579 176.204 174.700 -0.126 0.000 1.024 291 T CA 1.104 63.128 62.100 -0.127 0.000 0.920 291 T CB 0.574 69.394 68.868 -0.079 0.000 1.042 291 T HN 0.660 nan 8.240 nan 0.000 0.572 292 K N 0.564 120.854 120.400 -0.184 0.000 2.281 292 K HA -0.098 4.219 4.320 -0.004 0.000 0.203 292 K C 0.587 176.742 176.600 -0.741 0.000 1.046 292 K CA 1.586 57.573 56.287 -0.500 0.000 0.938 292 K CB -0.382 31.699 32.500 -0.699 0.000 0.737 292 K HN 0.619 nan 8.250 nan 0.000 0.458 293 Y N -1.604 118.609 120.300 -0.145 0.000 2.652 293 Y HA 0.167 4.714 4.550 -0.005 0.000 0.275 293 Y C 2.350 178.217 175.900 -0.055 0.000 1.133 293 Y CA 0.477 58.491 58.100 -0.143 0.000 1.246 293 Y CB -0.029 38.323 38.460 -0.180 0.000 1.334 293 Y HN 0.177 nan 8.280 nan 0.000 0.493 294 S N -0.384 115.399 115.700 0.138 0.000 2.371 294 S HA -0.167 4.300 4.470 -0.004 0.000 0.224 294 S C 1.733 176.381 174.600 0.080 0.000 1.029 294 S CA 1.267 59.544 58.200 0.128 0.000 0.978 294 S CB -0.487 62.807 63.200 0.158 0.000 0.833 294 S HN 0.369 nan 8.310 nan 0.000 0.466 295 D N 1.342 121.766 120.400 0.040 0.000 2.106 295 D HA -0.127 4.510 4.640 -0.004 0.000 0.191 295 D C 1.779 178.082 176.300 0.005 0.000 0.997 295 D CA 1.612 55.623 54.000 0.018 0.000 0.834 295 D CB -0.199 40.590 40.800 -0.019 0.000 0.956 295 D HN 0.497 nan 8.370 nan 0.000 0.448 296 S N -1.093 114.594 115.700 -0.022 0.000 2.593 296 S HA 0.110 4.578 4.470 -0.004 0.000 0.217 296 S C 1.310 175.909 174.600 -0.002 0.000 0.966 296 S CA -0.051 58.133 58.200 -0.026 0.000 0.914 296 S CB 0.079 63.239 63.200 -0.066 0.000 0.776 296 S HN 0.194 nan 8.310 nan 0.000 0.523 297 M N 0.351 119.965 119.600 0.024 0.000 2.504 297 M HA 0.307 4.784 4.480 -0.004 0.000 0.370 297 M C -0.415 175.913 176.300 0.046 0.000 1.110 297 M CA -0.102 55.217 55.300 0.032 0.000 0.938 297 M CB 0.642 33.266 32.600 0.041 0.000 1.460 297 M HN -0.104 nan 8.290 nan 0.000 0.535 298 K N 0.833 121.263 120.400 0.049 0.000 3.148 298 K HA -0.164 4.153 4.320 -0.004 0.000 0.267 298 K C -0.269 176.381 176.600 0.085 0.000 0.996 298 K CA 0.736 57.056 56.287 0.055 0.000 0.737 298 K CB -1.889 30.631 32.500 0.033 0.000 1.308 298 K HN 0.512 nan 8.250 nan 0.000 0.470 299 A N 1.761 124.656 122.820 0.125 0.000 2.690 299 A HA 0.576 4.893 4.320 -0.004 0.000 0.342 299 A C -0.335 177.393 177.584 0.241 0.000 1.410 299 A CA -0.603 51.557 52.037 0.205 0.000 0.958 299 A CB 0.027 19.173 19.000 0.243 0.000 1.153 299 A HN 0.432 nan 8.150 nan 0.000 0.497 300 N N -0.148 118.678 118.700 0.210 0.000 2.405 300 N HA 0.703 5.440 4.740 -0.004 0.000 0.285 300 N C -0.299 175.329 175.510 0.198 0.000 1.262 300 N CA -0.625 52.548 53.050 0.204 0.000 0.773 300 N CB 1.897 40.467 38.487 0.138 0.000 1.490 300 N HN 0.425 nan 8.380 nan 0.000 0.486 301 V N -3.324 116.709 119.914 0.198 0.000 3.184 301 V HA 0.835 4.952 4.120 -0.004 0.000 0.308 301 V C -0.422 175.756 176.094 0.140 0.000 1.243 301 V CA -0.927 61.473 62.300 0.167 0.000 1.058 301 V CB 1.347 33.300 31.823 0.216 0.000 1.183 301 V HN 0.829 nan 8.190 nan 0.000 0.471 302 T N -0.651 113.990 114.554 0.145 0.000 2.770 302 T HA 0.738 5.085 4.350 -0.004 0.000 0.283 302 T C 0.397 175.180 174.700 0.139 0.000 0.988 302 T CA 0.156 62.327 62.100 0.118 0.000 0.957 302 T CB 0.587 69.514 68.868 0.098 0.000 0.930 302 T HN 1.435 nan 8.240 nan 0.000 0.443 303 G N 2.997 111.817 108.800 0.032 0.000 2.631 303 G HA2 0.413 4.370 3.960 -0.004 0.000 0.271 303 G HA3 0.413 4.370 3.960 -0.004 0.000 0.271 303 G C -1.317 173.334 174.900 -0.414 0.000 1.302 303 G CA -1.490 43.531 45.100 -0.131 0.000 1.002 303 G HN 0.607 nan 8.290 nan 0.000 0.519 304 P HA 0.068 nan 4.420 nan 0.000 0.258 304 P C -0.309 176.819 177.300 -0.286 0.000 1.319 304 P CA 0.834 63.476 63.100 -0.763 0.000 0.785 304 P CB 0.147 31.438 31.700 -0.682 0.000 1.252 305 D N -3.419 116.870 120.400 -0.185 0.000 2.486 305 D HA 0.184 4.821 4.640 -0.004 0.000 0.243 305 D C 1.437 177.711 176.300 -0.044 0.000 1.146 305 D CA 0.522 54.468 54.000 -0.089 0.000 0.821 305 D CB -0.229 40.526 40.800 -0.075 0.000 1.201 305 D HN 0.138 nan 8.370 nan 0.000 0.525 306 G N 0.311 109.090 108.800 -0.034 0.000 2.284 306 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.216 306 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.216 306 G C 0.539 175.444 174.900 0.010 0.000 1.009 306 G CA 0.118 45.219 45.100 0.002 0.000 0.625 306 G HN 0.766 nan 8.290 nan 0.000 0.501 307 T N 1.310 115.864 114.554 -0.000 0.000 2.867 307 T HA 0.387 4.734 4.350 -0.004 0.000 0.297 307 T C 0.163 174.879 174.700 0.027 0.000 0.989 307 T CA 0.635 62.742 62.100 0.011 0.000 1.159 307 T CB 0.793 69.664 68.868 0.006 0.000 0.928 307 T HN 0.278 nan 8.240 nan 0.000 0.538 308 D N 3.305 123.727 120.400 0.037 0.000 2.458 308 D HA 0.426 5.063 4.640 -0.004 0.000 0.243 308 D C -0.475 175.860 176.300 0.059 0.000 1.146 308 D CA 0.512 54.543 54.000 0.052 0.000 0.877 308 D CB 0.345 41.172 40.800 0.045 0.000 1.176 308 D HN 0.932 nan 8.370 nan 0.000 0.461 309 A N 4.250 127.119 122.820 0.082 0.000 2.485 309 A HA 0.493 4.810 4.320 -0.004 0.000 0.285 309 A C -2.673 174.992 177.584 0.134 0.000 1.045 309 A CA -1.283 50.810 52.037 0.093 0.000 0.792 309 A CB 1.196 20.240 19.000 0.072 0.000 1.307 309 A HN 0.380 nan 8.150 nan 0.000 0.406 310 P HA 0.177 nan 4.420 nan 0.000 0.269 310 P C -0.209 177.239 177.300 0.245 0.000 1.200 310 P CA 0.398 63.605 63.100 0.179 0.000 0.779 310 P CB 0.209 32.004 31.700 0.158 0.000 0.841 311 I N -1.711 119.014 120.570 0.258 0.000 2.460 311 I HA 0.431 4.598 4.170 -0.004 0.000 0.298 311 I C -0.243 176.074 176.117 0.333 0.000 0.989 311 I CA -0.272 61.204 61.300 0.292 0.000 1.173 311 I CB 1.185 39.333 38.000 0.247 0.000 1.338 311 I HN 0.293 nan 8.210 nan 0.000 0.456 312 H N 3.614 122.774 119.070 0.151 0.000 2.463 312 H HA 0.764 5.317 4.556 -0.005 0.000 0.332 312 H C -0.093 175.304 175.328 0.114 0.000 1.127 312 H CA -0.591 55.556 56.048 0.164 0.000 1.238 312 H CB 1.874 31.769 29.762 0.222 0.000 1.478 312 H HN 1.012 nan 8.280 nan 0.000 0.499 313 G N 0.522 109.380 108.800 0.097 0.000 2.663 313 G HA2 0.547 4.504 3.960 -0.004 0.000 0.299 313 G HA3 0.547 4.504 3.960 -0.004 0.000 0.299 313 G C -1.274 173.308 174.900 -0.532 0.000 1.372 313 G CA -0.351 44.674 45.100 -0.125 0.000 0.781 313 G HN 0.770 nan 8.290 nan 0.000 0.491 314 G N -0.865 107.560 108.800 -0.624 0.000 2.720 314 G HA2 0.693 4.650 3.960 -0.004 0.000 0.295 314 G HA3 0.693 4.650 3.960 -0.004 0.000 0.295 314 G C -0.356 174.002 174.900 -0.903 0.000 1.437 314 G CA 0.508 44.940 45.100 -1.113 0.000 0.886 314 G HN 1.491 nan 8.290 nan 0.000 0.509 315 S N -0.531 114.769 115.700 -0.667 0.000 2.713 315 S HA 0.874 5.341 4.470 -0.004 0.000 0.283 315 S C -1.136 172.820 174.600 -1.073 0.000 1.161 315 S CA -0.652 57.169 58.200 -0.631 0.000 0.999 315 S CB 1.283 64.448 63.200 -0.057 0.000 1.039 315 S HN 0.706 nan 8.310 nan 0.000 0.548 316 Y N -1.228 119.059 120.300 -0.021 0.000 2.399 316 Y HA 0.655 5.202 4.550 -0.005 0.000 0.327 316 Y C 0.252 176.229 175.900 0.129 0.000 1.111 316 Y CA -0.835 57.299 58.100 0.057 0.000 1.047 316 Y CB 1.945 40.318 38.460 -0.144 0.000 1.259 316 Y HN 1.109 nan 8.280 nan 0.000 0.434 317 G N 1.101 110.152 108.800 0.418 0.000 2.638 317 G HA2 0.669 4.627 3.960 -0.004 0.000 0.302 317 G HA3 0.669 4.627 3.960 -0.004 0.000 0.302 317 G C -2.045 173.021 174.900 0.276 0.000 1.365 317 G CA -1.014 44.260 45.100 0.290 0.000 0.987 317 G HN 0.435 nan 8.290 nan 0.000 0.495 318 V N 0.695 120.667 119.914 0.097 0.000 2.531 318 V HA 0.648 4.766 4.120 -0.004 0.000 0.301 318 V C 0.753 176.887 176.094 0.066 0.000 1.034 318 V CA -0.562 61.750 62.300 0.020 0.000 0.865 318 V CB 1.937 33.620 31.823 -0.232 0.000 0.995 318 V HN 1.030 nan 8.190 nan 0.000 0.424 319 G N 3.122 111.991 108.800 0.116 0.000 2.821 319 G HA2 0.342 4.300 3.960 -0.004 0.000 0.289 319 G HA3 0.342 4.300 3.960 -0.004 0.000 0.289 319 G C 0.902 175.848 174.900 0.076 0.000 0.771 319 G CA -0.088 45.093 45.100 0.135 0.000 1.908 319 G HN 0.570 nan 8.290 nan 0.000 0.539 320 V N 2.629 122.544 119.914 0.002 0.000 2.219 320 V HA -0.288 3.829 4.120 -0.004 0.000 0.248 320 V C 3.179 179.257 176.094 -0.026 0.000 1.053 320 V CA 2.778 65.032 62.300 -0.077 0.000 1.009 320 V CB -0.831 30.866 31.823 -0.210 0.000 0.636 320 V HN 0.798 nan 8.190 nan 0.000 0.445 321 S N 0.861 116.571 115.700 0.016 0.000 2.370 321 S HA -0.323 4.144 4.470 -0.004 0.000 0.226 321 S C 2.049 176.796 174.600 0.246 0.000 1.033 321 S CA 1.869 60.175 58.200 0.176 0.000 1.011 321 S CB -0.647 62.810 63.200 0.429 0.000 0.852 321 S HN 0.571 nan 8.310 nan 0.000 0.457 322 R N 1.162 121.768 120.500 0.176 0.000 2.105 322 R HA 0.069 4.406 4.340 -0.004 0.000 0.239 322 R C 2.278 178.639 176.300 0.102 0.000 1.135 322 R CA 1.248 57.416 56.100 0.114 0.000 0.967 322 R CB -0.667 29.665 30.300 0.053 0.000 0.861 322 R HN 0.491 nan 8.270 nan 0.000 0.442 323 L N 0.313 121.594 121.223 0.097 0.000 2.043 323 L HA -0.234 4.104 4.340 -0.004 0.000 0.212 323 L C 2.245 179.199 176.870 0.141 0.000 1.075 323 L CA 1.184 56.084 54.840 0.099 0.000 0.752 323 L CB -0.428 41.683 42.059 0.086 0.000 0.891 323 L HN 0.249 nan 8.230 nan 0.000 0.432 324 L N -0.417 120.910 121.223 0.174 0.000 2.089 324 L HA -0.232 4.106 4.340 -0.004 0.000 0.213 324 L C 2.450 179.465 176.870 0.241 0.000 1.079 324 L CA 1.926 56.928 54.840 0.269 0.000 0.758 324 L CB -0.972 41.295 42.059 0.347 0.000 0.891 324 L HN 0.305 nan 8.230 nan 0.000 0.433 325 G N -1.856 107.034 108.800 0.150 0.000 2.395 325 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.214 325 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.214 325 G C 1.719 176.643 174.900 0.041 0.000 1.177 325 G CA 0.570 45.715 45.100 0.075 0.000 0.794 325 G HN 0.457 nan 8.290 nan 0.000 0.532 326 A N 1.118 123.963 122.820 0.042 0.000 1.873 326 A HA -0.103 4.215 4.320 -0.004 0.000 0.218 326 A C 2.398 180.004 177.584 0.037 0.000 1.193 326 A CA 1.654 53.702 52.037 0.017 0.000 0.629 326 A CB -0.587 18.415 19.000 0.004 0.000 0.826 326 A HN 0.368 nan 8.150 nan 0.000 0.447 327 I N -0.284 120.337 120.570 0.086 0.000 2.091 327 I HA -0.322 3.846 4.170 -0.004 0.000 0.239 327 I C 2.379 178.520 176.117 0.041 0.000 1.061 327 I CA 1.822 63.188 61.300 0.110 0.000 1.317 327 I CB -0.349 37.792 38.000 0.235 0.000 1.031 327 I HN 0.347 nan 8.210 nan 0.000 0.401 328 I N 0.155 120.722 120.570 -0.005 0.000 2.335 328 I HA -0.258 3.909 4.170 -0.004 0.000 0.251 328 I C 2.536 178.606 176.117 -0.078 0.000 1.129 328 I CA 1.198 62.408 61.300 -0.150 0.000 1.402 328 I CB -0.470 37.419 38.000 -0.186 0.000 1.069 328 I HN 0.323 nan 8.210 nan 0.000 0.424 329 E N 1.123 121.295 120.200 -0.048 0.000 2.028 329 E HA -0.173 4.174 4.350 -0.004 0.000 0.191 329 E C 2.275 178.963 176.600 0.146 0.000 0.988 329 E CA 1.469 57.857 56.400 -0.020 0.000 0.799 329 E CB -0.277 29.395 29.700 -0.047 0.000 0.755 329 E HN 0.453 nan 8.360 nan 0.000 0.447 330 A N 0.309 123.172 122.820 0.072 0.000 2.216 330 A HA -0.085 4.232 4.320 -0.004 0.000 0.214 330 A C 1.030 178.640 177.584 0.043 0.000 1.160 330 A CA 0.538 52.608 52.037 0.054 0.000 0.725 330 A CB -0.192 18.827 19.000 0.032 0.000 0.784 330 A HN 0.264 nan 8.150 nan 0.000 0.472 331 C N 0.004 119.353 119.300 0.082 0.000 3.362 331 C HA 0.634 5.091 4.460 -0.004 0.000 0.276 331 C C -0.514 174.475 174.990 -0.002 0.000 1.102 331 C CA -0.500 58.513 59.018 -0.008 0.000 1.361 331 C CB -1.237 26.483 27.740 -0.034 0.000 1.822 331 C HN 0.802 nan 8.230 nan 0.000 0.538 332 H N -0.618 118.373 119.070 -0.133 0.000 2.950 332 H HA 0.821 5.374 4.556 -0.004 0.000 0.307 332 H C -1.457 173.813 175.328 -0.097 0.000 1.403 332 H CA -0.481 55.481 56.048 -0.143 0.000 1.145 332 H CB 0.917 30.589 29.762 -0.150 0.000 1.844 332 H HN 0.299 nan 8.280 nan 0.000 0.515 333 D N -1.269 119.064 120.400 -0.112 0.000 2.895 333 D HA 0.125 4.763 4.640 -0.004 0.000 0.320 333 D C -0.016 176.289 176.300 0.008 0.000 1.249 333 D CA -0.568 53.357 54.000 -0.125 0.000 0.997 333 D CB 0.113 40.845 40.800 -0.114 0.000 1.430 333 D HN 0.569 nan 8.370 nan 0.000 0.558 334 D N -0.729 119.664 120.400 -0.011 0.000 2.265 334 D HA -0.101 4.537 4.640 -0.004 0.000 0.208 334 D C 0.719 177.028 176.300 0.015 0.000 0.977 334 D CA 1.089 55.095 54.000 0.010 0.000 0.871 334 D CB -0.100 40.697 40.800 -0.005 0.000 0.925 334 D HN 0.396 nan 8.370 nan 0.000 0.485 335 N N -0.482 118.224 118.700 0.009 0.000 2.388 335 N HA 0.193 4.930 4.740 -0.004 0.000 0.176 335 N C 1.063 176.581 175.510 0.014 0.000 1.062 335 N CA 0.391 53.451 53.050 0.015 0.000 0.895 335 N CB 1.270 39.767 38.487 0.017 0.000 1.018 335 N HN 0.129 nan 8.380 nan 0.000 0.456 336 G N 0.340 109.144 108.800 0.007 0.000 2.366 336 G HA2 0.055 4.013 3.960 -0.004 0.000 0.190 336 G HA3 0.055 4.013 3.960 -0.004 0.000 0.190 336 G C -1.418 173.451 174.900 -0.053 0.000 1.299 336 G CA -0.961 44.131 45.100 -0.013 0.000 1.056 336 G HN -0.024 nan 8.290 nan 0.000 0.468 337 I N 1.322 121.803 120.570 -0.149 0.000 2.638 337 I HA 0.412 4.579 4.170 -0.004 0.000 0.286 337 I C -0.059 175.867 176.117 -0.319 0.000 1.088 337 I CA -0.047 61.044 61.300 -0.349 0.000 1.397 337 I CB 0.959 38.555 38.000 -0.674 0.000 1.414 337 I HN 0.261 nan 8.210 nan 0.000 0.566 338 I N 4.791 125.160 120.570 -0.336 0.000 2.464 338 I HA 0.202 4.370 4.170 -0.004 0.000 0.277 338 I C -0.921 175.081 176.117 -0.191 0.000 1.040 338 I CA -0.362 60.809 61.300 -0.215 0.000 1.153 338 I CB 0.427 38.354 38.000 -0.123 0.000 1.274 338 I HN 0.486 nan 8.210 nan 0.000 0.469 339 W N 7.320 128.629 121.300 0.015 0.000 2.303 339 W HA 0.256 4.914 4.660 -0.005 0.000 0.318 339 W C -1.955 174.561 176.519 -0.005 0.000 1.362 339 W CA -1.578 55.776 57.345 0.015 0.000 1.234 339 W CB 0.063 29.539 29.460 0.025 0.000 1.248 339 W HN 0.196 nan 8.180 nan 0.000 0.546 340 P HA -0.145 nan 4.420 nan 0.000 0.266 340 P C 0.826 178.217 177.300 0.152 0.000 1.195 340 P CA 0.287 63.482 63.100 0.159 0.000 0.768 340 P CB 0.749 32.535 31.700 0.143 0.000 0.838 341 E N 3.377 123.638 120.200 0.101 0.000 2.086 341 E HA -0.326 4.022 4.350 -0.004 0.000 0.205 341 E C 1.740 178.390 176.600 0.084 0.000 1.027 341 E CA 2.036 58.500 56.400 0.107 0.000 0.830 341 E CB -0.554 29.218 29.700 0.121 0.000 0.751 341 E HN 0.472 nan 8.360 nan 0.000 0.456 342 A N 0.400 123.257 122.820 0.061 0.000 1.978 342 A HA -0.160 4.157 4.320 -0.004 0.000 0.220 342 A C 2.305 179.876 177.584 -0.022 0.000 1.170 342 A CA 2.000 54.049 52.037 0.021 0.000 0.636 342 A CB -0.544 18.465 19.000 0.015 0.000 0.810 342 A HN 0.470 nan 8.150 nan 0.000 0.448 343 V N -4.361 115.543 119.914 -0.017 0.000 3.578 343 V HA 0.655 4.773 4.120 -0.004 0.000 0.290 343 V C 0.947 176.863 176.094 -0.297 0.000 1.376 343 V CA -0.013 62.212 62.300 -0.125 0.000 1.083 343 V CB -1.017 30.753 31.823 -0.087 0.000 0.911 343 V HN 0.615 nan 8.190 nan 0.000 0.433 344 A N 2.618 125.335 122.820 -0.173 0.000 2.531 344 A HA 0.457 4.775 4.320 -0.004 0.000 0.236 344 A C -0.415 176.947 177.584 -0.370 0.000 1.062 344 A CA -0.168 51.691 52.037 -0.297 0.000 0.760 344 A CB -0.164 18.872 19.000 0.059 0.000 0.995 344 A HN 0.423 nan 8.150 nan 0.000 0.501 345 P HA -0.110 nan 4.420 nan 0.000 0.211 345 P C 0.067 177.030 177.300 -0.561 0.000 1.179 345 P CA 1.324 64.104 63.100 -0.533 0.000 0.910 345 P CB -0.076 31.327 31.700 -0.495 0.000 0.785 346 F N -1.613 118.326 119.950 -0.018 0.000 2.450 346 F HA 0.444 4.968 4.527 -0.004 0.000 0.332 346 F C 2.038 177.886 175.800 0.080 0.000 1.093 346 F CA -0.814 57.202 58.000 0.027 0.000 1.003 346 F CB 0.880 39.899 39.000 0.031 0.000 1.151 346 F HN -0.295 nan 8.300 nan 0.000 0.474 347 R N 0.693 121.366 120.500 0.287 0.000 2.115 347 R HA 0.065 4.402 4.340 -0.004 0.000 0.230 347 R C -0.455 176.063 176.300 0.363 0.000 1.111 347 R CA 0.883 57.154 56.100 0.286 0.000 0.976 347 R CB 0.282 30.724 30.300 0.237 0.000 0.870 347 R HN 0.472 nan 8.270 nan 0.000 0.445 348 V N -0.728 119.366 119.914 0.301 0.000 3.048 348 V HA 0.285 4.403 4.120 -0.004 0.000 0.303 348 V C -1.434 174.761 176.094 0.168 0.000 1.214 348 V CA -0.627 61.834 62.300 0.270 0.000 0.984 348 V CB 2.299 34.247 31.823 0.208 0.000 1.054 348 V HN 0.051 nan 8.190 nan 0.000 0.430 349 T N 6.470 121.107 114.554 0.138 0.000 2.807 349 T HA 0.670 5.017 4.350 -0.004 0.000 0.279 349 T C -0.701 174.028 174.700 0.047 0.000 0.993 349 T CA -0.402 61.734 62.100 0.059 0.000 0.970 349 T CB 0.697 69.590 68.868 0.042 0.000 0.950 349 T HN 0.578 nan 8.240 nan 0.000 0.441 350 I N 5.683 126.285 120.570 0.053 0.000 2.315 350 I HA 0.378 4.546 4.170 -0.004 0.000 0.291 350 I C -0.284 175.891 176.117 0.096 0.000 1.006 350 I CA -0.697 60.629 61.300 0.043 0.000 1.265 350 I CB 1.187 39.161 38.000 -0.043 0.000 1.387 350 I HN 0.399 nan 8.210 nan 0.000 0.475 351 L N 6.793 128.023 121.223 0.012 0.000 2.280 351 L HA 0.396 4.733 4.340 -0.004 0.000 0.287 351 L C -0.062 176.828 176.870 0.033 0.000 1.023 351 L CA -0.378 54.450 54.840 -0.022 0.000 0.819 351 L CB 1.133 43.094 42.059 -0.164 0.000 1.212 351 L HN 0.620 nan 8.230 nan 0.000 0.420 352 N N 4.479 123.218 118.700 0.067 0.000 2.609 352 N HA 0.203 4.940 4.740 -0.004 0.000 0.234 352 N C 0.065 175.584 175.510 0.014 0.000 1.001 352 N CA -0.491 52.610 53.050 0.085 0.000 0.926 352 N CB 1.378 39.981 38.487 0.195 0.000 1.130 352 N HN 0.544 nan 8.380 nan 0.000 0.510 353 L N 2.453 123.688 121.223 0.019 0.000 2.693 353 L HA 0.159 4.497 4.340 -0.004 0.000 0.242 353 L C 0.135 177.007 176.870 0.002 0.000 1.157 353 L CA 0.584 55.422 54.840 -0.004 0.000 0.929 353 L CB -0.518 41.570 42.059 0.048 0.000 1.103 353 L HN 0.369 nan 8.230 nan 0.000 0.430 354 K N -0.141 120.261 120.400 0.003 0.000 2.599 354 K HA 0.199 4.517 4.320 -0.004 0.000 0.300 354 K C -0.793 175.809 176.600 0.003 0.000 1.437 354 K CA -0.164 56.125 56.287 0.003 0.000 0.989 354 K CB 0.076 32.584 32.500 0.014 0.000 1.423 354 K HN -0.159 nan 8.250 nan 0.000 0.507 355 Q N 0.098 119.891 119.800 -0.013 0.000 2.395 355 Q HA 0.461 4.798 4.340 -0.004 0.000 0.271 355 Q C 1.323 177.318 176.000 -0.008 0.000 1.026 355 Q CA 2.322 58.116 55.803 -0.016 0.000 0.900 355 Q CB 0.736 29.447 28.738 -0.045 0.000 1.266 355 Q HN 0.761 nan 8.270 nan 0.000 0.430 356 G N 2.009 110.807 108.800 -0.003 0.000 2.241 356 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.244 356 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.244 356 G C -0.039 174.864 174.900 0.006 0.000 0.998 356 G CA 0.125 45.225 45.100 -0.001 0.000 0.621 356 G HN 0.771 nan 8.290 nan 0.000 0.519 357 D N 1.311 121.717 120.400 0.009 0.000 2.424 357 D HA 0.541 5.178 4.640 -0.004 0.000 0.244 357 D C 1.477 177.787 176.300 0.016 0.000 1.134 357 D CA 0.705 54.713 54.000 0.013 0.000 0.881 357 D CB 1.152 41.962 40.800 0.017 0.000 1.191 357 D HN 0.534 nan 8.370 nan 0.000 0.445 358 A N 4.727 127.556 122.820 0.015 0.000 1.832 358 A HA 0.099 4.417 4.320 -0.004 0.000 0.214 358 A C 2.228 179.822 177.584 0.017 0.000 1.204 358 A CA 1.916 53.962 52.037 0.015 0.000 0.606 358 A CB -1.184 17.823 19.000 0.012 0.000 0.849 358 A HN 0.754 nan 8.150 nan 0.000 0.445 359 A N -0.025 122.805 122.820 0.015 0.000 1.894 359 A HA -0.296 4.021 4.320 -0.004 0.000 0.220 359 A C 2.517 180.111 177.584 0.016 0.000 1.237 359 A CA 3.756 55.802 52.037 0.015 0.000 0.660 359 A CB -1.840 17.169 19.000 0.015 0.000 0.835 359 A HN 0.902 nan 8.150 nan 0.000 0.461 360 T N -2.269 112.299 114.554 0.022 0.000 2.674 360 T HA -0.181 4.167 4.350 -0.004 0.000 0.265 360 T C 1.430 176.146 174.700 0.028 0.000 1.039 360 T CA 1.647 63.763 62.100 0.027 0.000 1.150 360 T CB -0.821 68.070 68.868 0.037 0.000 0.864 360 T HN 0.410 nan 8.240 nan 0.000 0.427 361 D N 2.731 123.156 120.400 0.042 0.000 2.204 361 D HA -0.152 4.485 4.640 -0.004 0.000 0.189 361 D C 2.388 178.703 176.300 0.025 0.000 1.006 361 D CA 1.983 56.020 54.000 0.061 0.000 0.855 361 D CB -0.993 39.841 40.800 0.057 0.000 0.946 361 D HN 0.612 nan 8.370 nan 0.000 0.448 362 A N 0.044 122.872 122.820 0.013 0.000 2.186 362 A HA 0.039 4.357 4.320 -0.004 0.000 0.219 362 A C 2.117 179.688 177.584 -0.022 0.000 1.159 362 A CA 2.036 54.072 52.037 -0.001 0.000 0.680 362 A CB -0.470 18.532 19.000 0.003 0.000 0.787 362 A HN 0.277 nan 8.150 nan 0.000 0.467 363 A N -1.043 121.760 122.820 -0.029 0.000 1.862 363 A HA 0.020 4.338 4.320 -0.004 0.000 0.211 363 A C 2.263 179.790 177.584 -0.094 0.000 1.220 363 A CA 1.211 53.223 52.037 -0.042 0.000 0.616 363 A CB -1.152 17.836 19.000 -0.020 0.000 0.878 363 A HN 0.555 nan 8.150 nan 0.000 0.453 364 C N -0.381 118.833 119.300 -0.143 0.000 2.418 364 C HA -0.139 4.319 4.460 -0.004 0.000 0.280 364 C C 2.464 177.202 174.990 -0.421 0.000 1.223 364 C CA 1.106 59.908 59.018 -0.360 0.000 1.736 364 C CB -1.294 26.156 27.740 -0.484 0.000 2.056 364 C HN 0.649 nan 8.230 nan 0.000 0.459 365 D N -0.147 120.074 120.400 -0.298 0.000 2.154 365 D HA -0.208 4.429 4.640 -0.004 0.000 0.190 365 D C 2.218 178.495 176.300 -0.038 0.000 1.003 365 D CA 1.749 55.674 54.000 -0.125 0.000 0.849 365 D CB -0.509 40.292 40.800 0.001 0.000 0.942 365 D HN 0.559 nan 8.370 nan 0.000 0.446 366 Q N 0.151 119.922 119.800 -0.048 0.000 2.311 366 Q HA -0.046 4.292 4.340 -0.004 0.000 0.203 366 Q C 2.522 178.490 176.000 -0.053 0.000 0.954 366 Q CA 0.164 55.947 55.803 -0.033 0.000 0.885 366 Q CB -0.006 28.715 28.738 -0.029 0.000 0.963 366 Q HN 0.389 nan 8.270 nan 0.000 0.471 367 L N -0.234 120.941 121.223 -0.081 0.000 2.044 367 L HA -0.172 4.166 4.340 -0.004 0.000 0.205 367 L C 2.336 179.164 176.870 -0.071 0.000 1.075 367 L CA 1.153 55.943 54.840 -0.085 0.000 0.747 367 L CB -0.559 41.438 42.059 -0.104 0.000 0.903 367 L HN 0.241 nan 8.230 nan 0.000 0.435 368 Y N 1.016 121.163 120.300 -0.256 0.000 2.030 368 Y HA -0.418 4.129 4.550 -0.004 0.000 0.272 368 Y C 2.823 178.627 175.900 -0.160 0.000 1.185 368 Y CA 2.228 60.196 58.100 -0.220 0.000 1.120 368 Y CB -0.373 37.919 38.460 -0.280 0.000 0.955 368 Y HN 0.019 nan 8.280 nan 0.000 0.495 369 R N -0.063 120.361 120.500 -0.127 0.000 2.083 369 R HA -0.204 4.134 4.340 -0.004 0.000 0.237 369 R C 2.344 178.529 176.300 -0.193 0.000 1.137 369 R CA 2.023 57.997 56.100 -0.210 0.000 0.951 369 R CB -0.318 29.931 30.300 -0.085 0.000 0.851 369 R HN 0.480 nan 8.270 nan 0.000 0.434 370 E N -0.133 119.991 120.200 -0.127 0.000 2.110 370 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 370 E C 1.867 178.402 176.600 -0.108 0.000 0.988 370 E CA 1.072 57.411 56.400 -0.102 0.000 0.804 370 E CB 0.077 29.732 29.700 -0.076 0.000 0.745 370 E HN 0.307 nan 8.360 nan 0.000 0.458 371 L N 0.142 121.292 121.223 -0.122 0.000 2.095 371 L HA -0.122 4.215 4.340 -0.004 0.000 0.204 371 L C 2.564 179.372 176.870 -0.103 0.000 1.080 371 L CA 1.098 55.879 54.840 -0.098 0.000 0.759 371 L CB -0.367 41.645 42.059 -0.078 0.000 0.914 371 L HN 0.193 nan 8.230 nan 0.000 0.439 372 S N 0.438 116.030 115.700 -0.180 0.000 2.356 372 S HA -0.173 4.295 4.470 -0.004 0.000 0.223 372 S C 2.197 176.730 174.600 -0.112 0.000 1.032 372 S CA 0.817 58.921 58.200 -0.160 0.000 1.005 372 S CB -0.716 62.265 63.200 -0.365 0.000 0.867 372 S HN 0.320 nan 8.310 nan 0.000 0.449 373 A N 1.847 124.580 122.820 -0.145 0.000 2.084 373 A HA -0.075 4.242 4.320 -0.004 0.000 0.221 373 A C 1.993 179.541 177.584 -0.059 0.000 1.161 373 A CA 1.418 53.399 52.037 -0.094 0.000 0.653 373 A CB -0.439 18.503 19.000 -0.096 0.000 0.802 373 A HN 0.548 nan 8.150 nan 0.000 0.457 374 K N -1.278 119.087 120.400 -0.058 0.000 2.437 374 K HA 0.272 4.589 4.320 -0.004 0.000 0.205 374 K C 0.535 177.119 176.600 -0.026 0.000 1.026 374 K CA 0.443 56.706 56.287 -0.041 0.000 1.153 374 K CB 0.083 32.556 32.500 -0.046 0.000 0.863 374 K HN 0.647 nan 8.250 nan 0.000 0.502 375 G N 1.411 110.202 108.800 -0.016 0.000 2.341 375 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.278 375 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.278 375 G C -0.499 174.407 174.900 0.011 0.000 1.111 375 G CA -0.252 44.849 45.100 0.002 0.000 0.982 375 G HN 0.137 nan 8.290 nan 0.000 0.502 376 V N 0.792 120.718 119.914 0.020 0.000 2.567 376 V HA 0.332 4.450 4.120 -0.004 0.000 0.298 376 V C -0.476 175.668 176.094 0.082 0.000 1.047 376 V CA -1.156 61.168 62.300 0.039 0.000 0.880 376 V CB 1.829 33.658 31.823 0.011 0.000 1.009 376 V HN 0.381 nan 8.190 nan 0.000 0.429 377 D N 3.215 123.689 120.400 0.123 0.000 2.493 377 D HA 0.306 4.943 4.640 -0.004 0.000 0.240 377 D C -0.246 176.229 176.300 0.291 0.000 1.142 377 D CA 0.793 54.931 54.000 0.229 0.000 0.872 377 D CB 1.622 42.535 40.800 0.189 0.000 1.173 377 D HN 0.311 nan 8.370 nan 0.000 0.467 378 V N 4.022 124.125 119.914 0.314 0.000 2.697 378 V HA 0.378 4.495 4.120 -0.004 0.000 0.300 378 V C -1.785 174.210 176.094 -0.165 0.000 1.115 378 V CA -0.853 61.514 62.300 0.111 0.000 0.912 378 V CB 1.891 33.752 31.823 0.064 0.000 1.024 378 V HN 0.345 nan 8.190 nan 0.000 0.431 379 L N 7.742 128.745 121.223 -0.368 0.000 2.322 379 L HA 0.674 5.012 4.340 -0.004 0.000 0.281 379 L C -1.498 175.302 176.870 -0.115 0.000 1.014 379 L CA -0.303 54.185 54.840 -0.586 0.000 0.815 379 L CB 1.574 43.060 42.059 -0.954 0.000 1.247 379 L HN 0.748 nan 8.230 nan 0.000 0.421 380 Y N 4.421 124.579 120.300 -0.236 0.000 2.334 380 Y HA 0.404 4.951 4.550 -0.004 0.000 0.336 380 Y C -0.729 175.036 175.900 -0.224 0.000 0.960 380 Y CA -1.530 56.444 58.100 -0.211 0.000 1.164 380 Y CB 0.944 39.194 38.460 -0.350 0.000 1.155 380 Y HN 0.703 nan 8.280 nan 0.000 0.478 381 D N 5.195 125.544 120.400 -0.085 0.000 2.393 381 D HA 0.107 4.744 4.640 -0.004 0.000 0.232 381 D C -0.245 175.807 176.300 -0.413 0.000 1.192 381 D CA 0.100 53.965 54.000 -0.225 0.000 0.882 381 D CB 0.535 41.263 40.800 -0.119 0.000 1.038 381 D HN 0.727 nan 8.370 nan 0.000 0.499 382 D N 1.339 121.394 120.400 -0.574 0.000 2.535 382 D HA -0.009 4.628 4.640 -0.004 0.000 0.229 382 D C 0.441 176.554 176.300 -0.312 0.000 1.238 382 D CA -0.327 53.296 54.000 -0.627 0.000 0.824 382 D CB -0.344 39.835 40.800 -1.035 0.000 1.045 382 D HN 0.276 nan 8.370 nan 0.000 0.500 383 T N -2.054 112.369 114.554 -0.219 0.000 2.766 383 T HA 0.133 4.480 4.350 -0.004 0.000 0.295 383 T C 0.350 174.987 174.700 -0.104 0.000 1.024 383 T CA -0.490 61.531 62.100 -0.131 0.000 1.018 383 T CB 1.394 70.208 68.868 -0.091 0.000 1.002 383 T HN -0.204 nan 8.240 nan 0.000 0.532 384 D N 1.019 121.375 120.400 -0.072 0.000 3.085 384 D HA 0.181 4.819 4.640 -0.004 0.000 0.243 384 D C -0.125 176.147 176.300 -0.046 0.000 1.232 384 D CA -0.096 53.871 54.000 -0.054 0.000 0.913 384 D CB -0.363 40.413 40.800 -0.039 0.000 1.108 384 D HN 0.490 nan 8.370 nan 0.000 0.468 385 Q N 0.249 120.014 119.800 -0.059 0.000 2.423 385 Q HA 0.457 4.795 4.340 -0.004 0.000 0.278 385 Q C -0.213 175.749 176.000 -0.064 0.000 1.097 385 Q CA -1.191 54.580 55.803 -0.054 0.000 0.809 385 Q CB 1.712 30.415 28.738 -0.058 0.000 1.391 385 Q HN -0.015 nan 8.270 nan 0.000 0.428 386 R N 0.560 121.032 120.500 -0.047 0.000 2.698 386 R HA 0.047 4.385 4.340 -0.004 0.000 0.266 386 R C 0.907 177.150 176.300 -0.094 0.000 1.026 386 R CA 0.576 56.651 56.100 -0.042 0.000 1.102 386 R CB -0.215 30.080 30.300 -0.009 0.000 0.978 386 R HN 0.949 nan 8.270 nan 0.000 0.436 387 A N 3.308 126.074 122.820 -0.090 0.000 1.894 387 A HA -0.269 4.048 4.320 -0.004 0.000 0.220 387 A C 2.238 179.606 177.584 -0.360 0.000 1.237 387 A CA 2.581 54.493 52.037 -0.208 0.000 0.660 387 A CB -1.371 17.653 19.000 0.041 0.000 0.835 387 A HN 0.829 nan 8.150 nan 0.000 0.461 388 G N -0.813 108.020 108.800 0.054 0.000 2.529 388 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.219 388 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.219 388 G C 1.569 176.530 174.900 0.101 0.000 1.177 388 G CA 1.738 46.986 45.100 0.246 0.000 0.773 388 G HN 1.274 nan 8.290 nan 0.000 0.573 389 A N -0.717 122.099 122.820 -0.007 0.000 2.258 389 A HA 0.276 4.593 4.320 -0.004 0.000 0.206 389 A C 1.967 179.501 177.584 -0.084 0.000 1.222 389 A CA 1.269 53.294 52.037 -0.020 0.000 0.822 389 A CB -0.168 18.822 19.000 -0.016 0.000 0.804 389 A HN 0.413 nan 8.150 nan 0.000 0.483 390 K N -1.895 118.370 120.400 -0.225 0.000 2.474 390 K HA 0.206 4.524 4.320 -0.004 0.000 0.204 390 K C 0.469 176.902 176.600 -0.279 0.000 1.220 390 K CA 0.197 56.313 56.287 -0.286 0.000 0.966 390 K CB 0.270 32.528 32.500 -0.403 0.000 1.049 390 K HN 0.471 nan 8.250 nan 0.000 0.554 391 F N 0.668 120.645 119.950 0.045 0.000 2.416 391 F HA 0.112 4.637 4.527 -0.004 0.000 0.296 391 F C 2.216 178.043 175.800 0.045 0.000 1.099 391 F CA 0.515 58.550 58.000 0.059 0.000 1.427 391 F CB -0.567 38.493 39.000 0.099 0.000 1.079 391 F HN -0.046 nan 8.300 nan 0.000 0.536 392 A N 0.803 123.732 122.820 0.182 0.000 1.865 392 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 392 A C 2.354 179.988 177.584 0.084 0.000 1.191 392 A CA 2.738 54.846 52.037 0.118 0.000 0.623 392 A CB -1.452 17.596 19.000 0.079 0.000 0.826 392 A HN 0.420 nan 8.150 nan 0.000 0.444 393 T N -2.295 112.292 114.554 0.056 0.000 2.896 393 T HA 0.213 4.560 4.350 -0.004 0.000 0.263 393 T C 2.004 176.748 174.700 0.075 0.000 1.050 393 T CA 1.442 63.575 62.100 0.054 0.000 1.140 393 T CB -0.567 68.319 68.868 0.030 0.000 0.877 393 T HN 0.553 nan 8.240 nan 0.000 0.457 394 A N 2.232 125.095 122.820 0.073 0.000 1.877 394 A HA -0.101 4.216 4.320 -0.004 0.000 0.216 394 A C 2.118 179.769 177.584 0.111 0.000 1.186 394 A CA 1.850 53.944 52.037 0.094 0.000 0.620 394 A CB -1.076 17.973 19.000 0.080 0.000 0.822 394 A HN 0.444 nan 8.150 nan 0.000 0.443 395 D N -0.622 119.847 120.400 0.115 0.000 2.116 395 D HA -0.162 4.475 4.640 -0.004 0.000 0.193 395 D C 1.811 178.147 176.300 0.060 0.000 0.998 395 D CA 1.462 55.515 54.000 0.088 0.000 0.836 395 D CB -0.274 40.582 40.800 0.093 0.000 0.951 395 D HN 0.311 nan 8.370 nan 0.000 0.449 396 L N 0.864 122.126 121.223 0.065 0.000 2.005 396 L HA -0.036 4.301 4.340 -0.004 0.000 0.207 396 L C 2.122 179.027 176.870 0.059 0.000 1.072 396 L CA 1.425 56.293 54.840 0.047 0.000 0.744 396 L CB -0.794 41.297 42.059 0.053 0.000 0.895 396 L HN 0.248 nan 8.230 nan 0.000 0.433 397 I N -2.774 117.869 120.570 0.122 0.000 2.756 397 I HA 0.147 4.315 4.170 -0.004 0.000 0.262 397 I C 1.461 177.742 176.117 0.274 0.000 1.225 397 I CA 0.816 62.249 61.300 0.221 0.000 1.472 397 I CB -1.008 37.145 38.000 0.256 0.000 1.094 397 I HN 0.440 nan 8.210 nan 0.000 0.454 398 G N 2.390 111.285 108.800 0.158 0.000 2.182 398 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.248 398 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.248 398 G C 0.036 175.092 174.900 0.261 0.000 1.042 398 G CA 0.038 45.194 45.100 0.093 0.000 0.775 398 G HN 0.374 nan 8.290 nan 0.000 0.501 399 I N 0.030 120.768 120.570 0.280 0.000 2.741 399 I HA 0.047 4.214 4.170 -0.004 0.000 0.288 399 I C -0.262 175.945 176.117 0.150 0.000 1.192 399 I CA -1.785 59.676 61.300 0.268 0.000 1.426 399 I CB 0.202 38.353 38.000 0.252 0.000 1.367 399 I HN -0.070 nan 8.210 nan 0.000 0.563 400 P HA -0.130 nan 4.420 nan 0.000 0.216 400 P C -0.464 176.615 177.300 -0.368 0.000 1.150 400 P CA 1.483 64.484 63.100 -0.164 0.000 0.837 400 P CB 0.190 31.782 31.700 -0.179 0.000 0.786 401 W N -0.812 120.555 121.300 0.111 0.000 2.761 401 W HA 0.515 5.172 4.660 -0.005 0.000 0.340 401 W C -0.124 176.445 176.519 0.083 0.000 1.072 401 W CA -0.641 56.760 57.345 0.092 0.000 1.215 401 W CB 1.452 30.960 29.460 0.079 0.000 1.420 401 W HN -0.308 nan 8.180 nan 0.000 0.519 402 Q N 2.425 122.446 119.800 0.368 0.000 2.397 402 Q HA 0.658 4.995 4.340 -0.004 0.000 0.275 402 Q C -1.120 174.981 176.000 0.169 0.000 1.090 402 Q CA -1.015 54.898 55.803 0.182 0.000 0.809 402 Q CB 3.073 31.873 28.738 0.103 0.000 1.362 402 Q HN 0.401 nan 8.270 nan 0.000 0.431 403 I N 2.158 122.754 120.570 0.043 0.000 2.439 403 I HA 0.308 4.476 4.170 -0.004 0.000 0.285 403 I C -0.626 175.491 176.117 0.001 0.000 1.021 403 I CA -0.664 60.684 61.300 0.080 0.000 1.091 403 I CB 1.224 39.258 38.000 0.057 0.000 1.242 403 I HN 0.492 nan 8.210 nan 0.000 0.439 404 H N 5.681 124.826 119.070 0.125 0.000 2.502 404 H HA 0.506 5.059 4.556 -0.004 0.000 0.327 404 H C -0.764 174.617 175.328 0.090 0.000 1.099 404 H CA -0.610 55.520 56.048 0.137 0.000 1.323 404 H CB 2.458 32.330 29.762 0.184 0.000 1.450 404 H HN 0.212 nan 8.280 nan 0.000 0.502 405 V N 2.896 122.913 119.914 0.171 0.000 2.509 405 V HA 0.414 4.532 4.120 -0.004 0.000 0.289 405 V C 0.328 176.478 176.094 0.094 0.000 1.026 405 V CA -0.766 61.596 62.300 0.105 0.000 0.872 405 V CB 1.566 33.422 31.823 0.054 0.000 1.017 405 V HN 0.995 nan 8.190 nan 0.000 0.436 406 G N 4.231 113.085 108.800 0.090 0.000 2.730 406 G HA2 0.716 4.673 3.960 -0.004 0.000 0.289 406 G HA3 0.716 4.673 3.960 -0.004 0.000 0.289 406 G C -2.452 172.480 174.900 0.053 0.000 1.341 406 G CA -1.487 43.657 45.100 0.073 0.000 0.932 406 G HN 0.432 nan 8.290 nan 0.000 0.481 407 P HA -0.169 nan 4.420 nan 0.000 0.212 407 P C 1.955 179.275 177.300 0.033 0.000 1.178 407 P CA 1.813 64.933 63.100 0.033 0.000 0.915 407 P CB -0.060 31.658 31.700 0.029 0.000 0.788 408 R N -0.842 119.680 120.500 0.036 0.000 2.386 408 R HA -0.274 4.063 4.340 -0.004 0.000 0.194 408 R C 2.276 178.594 176.300 0.030 0.000 1.052 408 R CA 2.522 58.642 56.100 0.034 0.000 0.564 408 R CB -2.641 27.684 30.300 0.042 0.000 0.826 408 R HN 0.245 nan 8.270 nan 0.000 0.304 409 G N 0.026 108.848 108.800 0.037 0.000 2.572 409 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.216 409 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.216 409 G C 1.302 176.219 174.900 0.029 0.000 1.133 409 G CA 0.403 45.522 45.100 0.031 0.000 0.791 409 G HN 0.290 nan 8.290 nan 0.000 0.538 410 L N 0.970 122.211 121.223 0.031 0.000 2.341 410 L HA 0.427 4.764 4.340 -0.004 0.000 0.214 410 L C 2.803 179.683 176.870 0.018 0.000 1.115 410 L CA 1.316 56.172 54.840 0.025 0.000 0.820 410 L CB -0.335 41.741 42.059 0.028 0.000 0.944 410 L HN 0.154 nan 8.230 nan 0.000 0.452 411 A N 0.072 122.903 122.820 0.018 0.000 2.024 411 A HA -0.195 4.122 4.320 -0.004 0.000 0.220 411 A C 1.954 179.544 177.584 0.011 0.000 1.164 411 A CA 1.756 53.801 52.037 0.014 0.000 0.643 411 A CB -0.536 18.473 19.000 0.015 0.000 0.806 411 A HN 0.713 nan 8.150 nan 0.000 0.451 412 E N -1.532 118.675 120.200 0.012 0.000 2.474 412 E HA 0.349 4.696 4.350 -0.004 0.000 0.195 412 E C 0.821 177.426 176.600 0.008 0.000 1.039 412 E CA 0.341 56.747 56.400 0.009 0.000 0.881 412 E CB -0.256 29.449 29.700 0.008 0.000 0.970 412 E HN 0.850 nan 8.360 nan 0.000 0.486 413 G N 1.725 110.531 108.800 0.010 0.000 2.248 413 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.252 413 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.252 413 G C -0.378 174.528 174.900 0.009 0.000 1.085 413 G CA 0.146 45.251 45.100 0.008 0.000 0.845 413 G HN 0.189 nan 8.290 nan 0.000 0.494 414 K N -1.027 119.382 120.400 0.016 0.000 2.395 414 K HA 0.833 5.150 4.320 -0.004 0.000 0.247 414 K C -0.022 176.598 176.600 0.033 0.000 0.973 414 K CA -0.644 55.655 56.287 0.020 0.000 0.828 414 K CB 3.153 35.664 32.500 0.018 0.000 1.272 414 K HN 0.775 nan 8.250 nan 0.000 0.439 415 V N -2.433 117.506 119.914 0.041 0.000 3.114 415 V HA 0.466 4.584 4.120 -0.004 0.000 0.308 415 V C -0.882 175.264 176.094 0.087 0.000 1.168 415 V CA -1.037 61.305 62.300 0.071 0.000 1.015 415 V CB 1.975 33.837 31.823 0.066 0.000 1.050 415 V HN 0.747 nan 8.190 nan 0.000 0.433 416 E N 1.404 121.689 120.200 0.140 0.000 2.227 416 E HA 0.496 4.843 4.350 -0.004 0.000 0.282 416 E C -1.531 175.219 176.600 0.250 0.000 1.015 416 E CA -0.739 55.747 56.400 0.143 0.000 0.823 416 E CB 1.865 31.576 29.700 0.018 0.000 1.081 416 E HN 0.633 nan 8.360 nan 0.000 0.396 417 L N 4.978 126.317 121.223 0.194 0.000 2.276 417 L HA 0.295 4.633 4.340 -0.004 0.000 0.286 417 L C -0.750 176.305 176.870 0.309 0.000 1.024 417 L CA -0.039 54.949 54.840 0.246 0.000 0.826 417 L CB 0.756 42.904 42.059 0.149 0.000 1.211 417 L HN 0.294 nan 8.230 nan 0.000 0.422 418 K N 5.066 125.696 120.400 0.385 0.000 2.323 418 K HA 0.425 4.742 4.320 -0.004 0.000 0.259 418 K C -0.754 176.002 176.600 0.260 0.000 0.947 418 K CA -0.843 55.626 56.287 0.303 0.000 0.819 418 K CB 1.336 34.020 32.500 0.307 0.000 1.109 418 K HN 0.683 nan 8.250 nan 0.000 0.429 419 R N 3.317 123.868 120.500 0.084 0.000 2.254 419 R HA 0.115 4.452 4.340 -0.004 0.000 0.318 419 R C 0.890 177.076 176.300 -0.190 0.000 1.031 419 R CA -0.255 55.670 56.100 -0.292 0.000 0.905 419 R CB 0.856 30.873 30.300 -0.472 0.000 1.050 419 R HN 0.646 nan 8.270 nan 0.000 0.456 420 R N 2.548 122.918 120.500 -0.217 0.000 2.092 420 R HA -0.094 4.243 4.340 -0.004 0.000 0.231 420 R C 1.278 177.505 176.300 -0.122 0.000 1.119 420 R CA 2.316 58.348 56.100 -0.114 0.000 0.970 420 R CB -0.193 30.058 30.300 -0.080 0.000 0.864 420 R HN 0.849 nan 8.270 nan 0.000 0.440 421 S N 0.797 116.394 115.700 -0.171 0.000 2.389 421 S HA -0.219 4.248 4.470 -0.004 0.000 0.229 421 S C 1.100 175.642 174.600 -0.097 0.000 1.048 421 S CA 1.866 59.989 58.200 -0.129 0.000 1.117 421 S CB -0.521 62.596 63.200 -0.139 0.000 1.020 421 S HN 0.740 nan 8.310 nan 0.000 0.430 422 D N -1.118 119.226 120.400 -0.094 0.000 2.503 422 D HA 0.368 5.006 4.640 -0.004 0.000 0.218 422 D C 1.057 177.330 176.300 -0.046 0.000 1.183 422 D CA 0.410 54.373 54.000 -0.062 0.000 0.827 422 D CB -0.276 40.494 40.800 -0.050 0.000 1.034 422 D HN 0.539 nan 8.370 nan 0.000 0.510 423 G N 0.146 108.919 108.800 -0.046 0.000 2.162 423 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.260 423 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.260 423 G C 0.642 175.538 174.900 -0.007 0.000 0.976 423 G CA 0.107 45.191 45.100 -0.027 0.000 0.655 423 G HN 0.899 nan 8.290 nan 0.000 0.533 424 A N -0.073 122.747 122.820 -0.000 0.000 2.565 424 A HA 0.577 4.895 4.320 -0.004 0.000 0.237 424 A C 0.823 178.452 177.584 0.076 0.000 1.053 424 A CA 0.924 52.984 52.037 0.038 0.000 0.755 424 A CB 0.160 19.195 19.000 0.058 0.000 0.980 424 A HN 0.679 nan 8.150 nan 0.000 0.506 425 R N 1.294 121.835 120.500 0.068 0.000 2.673 425 R HA 0.577 4.915 4.340 -0.004 0.000 0.281 425 R C -1.128 175.214 176.300 0.070 0.000 0.991 425 R CA -0.570 55.573 56.100 0.071 0.000 0.896 425 R CB 2.351 32.658 30.300 0.013 0.000 1.201 425 R HN 0.868 nan 8.270 nan 0.000 0.457 426 E N 0.893 121.141 120.200 0.081 0.000 2.293 426 E HA 0.243 4.590 4.350 -0.004 0.000 0.270 426 E C -1.387 175.241 176.600 0.045 0.000 0.879 426 E CA -0.881 55.553 56.400 0.056 0.000 0.756 426 E CB 2.067 31.803 29.700 0.060 0.000 1.208 426 E HN 0.269 nan 8.360 nan 0.000 0.428 427 N N 2.562 121.278 118.700 0.026 0.000 2.455 427 N HA 0.450 5.187 4.740 -0.004 0.000 0.280 427 N C -1.558 173.965 175.510 0.022 0.000 1.055 427 N CA -0.043 53.021 53.050 0.024 0.000 0.961 427 N CB 0.591 39.085 38.487 0.012 0.000 1.121 427 N HN 0.379 nan 8.380 nan 0.000 0.476 428 L N 1.423 122.660 121.223 0.023 0.000 2.445 428 L HA 0.637 4.974 4.340 -0.004 0.000 0.262 428 L C -0.414 176.461 176.870 0.009 0.000 0.974 428 L CA -1.230 53.618 54.840 0.013 0.000 0.822 428 L CB 1.815 43.880 42.059 0.009 0.000 1.339 428 L HN 0.602 nan 8.230 nan 0.000 0.409 429 A N 2.159 124.980 122.820 0.002 0.000 2.566 429 A HA 0.039 4.357 4.320 -0.004 0.000 0.245 429 A C 0.827 178.408 177.584 -0.006 0.000 1.056 429 A CA -0.045 51.991 52.037 -0.002 0.000 0.757 429 A CB 0.193 19.190 19.000 -0.006 0.000 0.979 429 A HN 0.757 nan 8.150 nan 0.000 0.508 430 L N 3.872 125.093 121.223 -0.004 0.000 2.081 430 L HA -0.188 4.149 4.340 -0.004 0.000 0.212 430 L C 2.553 179.412 176.870 -0.018 0.000 1.080 430 L CA 2.841 57.676 54.840 -0.009 0.000 0.754 430 L CB -0.859 41.196 42.059 -0.007 0.000 0.893 430 L HN 0.804 nan 8.230 nan 0.000 0.433 431 A N -0.421 122.390 122.820 -0.015 0.000 2.042 431 A HA -0.212 4.105 4.320 -0.004 0.000 0.222 431 A C 1.420 178.990 177.584 -0.024 0.000 1.167 431 A CA 2.005 54.031 52.037 -0.018 0.000 0.649 431 A CB -0.693 18.299 19.000 -0.014 0.000 0.809 431 A HN 0.754 nan 8.150 nan 0.000 0.457 432 D N -2.181 118.204 120.400 -0.026 0.000 2.740 432 D HA 0.062 4.699 4.640 -0.004 0.000 0.305 432 D C 0.735 177.009 176.300 -0.044 0.000 1.583 432 D CA 0.351 54.330 54.000 -0.035 0.000 0.790 432 D CB -0.590 40.191 40.800 -0.030 0.000 1.187 432 D HN 0.075 nan 8.370 nan 0.000 0.447 433 V N 0.558 120.447 119.914 -0.042 0.000 2.469 433 V HA -0.176 3.942 4.120 -0.004 0.000 0.251 433 V C 1.513 177.557 176.094 -0.084 0.000 1.064 433 V CA 1.609 63.877 62.300 -0.054 0.000 1.066 433 V CB -0.166 31.637 31.823 -0.034 0.000 0.667 433 V HN 0.256 nan 8.190 nan 0.000 0.461 434 V N 1.325 121.195 119.914 -0.075 0.000 3.488 434 V HA 0.079 4.197 4.120 -0.004 0.000 0.286 434 V C 1.674 177.715 176.094 -0.089 0.000 1.206 434 V CA 0.638 62.888 62.300 -0.085 0.000 1.238 434 V CB -1.994 29.788 31.823 -0.068 0.000 1.004 434 V HN 0.602 nan 8.190 nan 0.000 0.445 435 A N 0.823 123.584 122.820 -0.099 0.000 3.470 435 A HA 0.143 4.460 4.320 -0.004 0.000 0.174 435 A C 1.600 179.112 177.584 -0.120 0.000 1.652 435 A CA 0.241 52.223 52.037 -0.092 0.000 0.777 435 A CB -0.196 18.755 19.000 -0.082 0.000 1.128 435 A HN 0.345 nan 8.150 nan 0.000 0.452 436 R N 0.637 121.048 120.500 -0.149 0.000 4.779 436 R HA 0.318 4.656 4.340 -0.004 0.000 0.217 436 R C 0.192 176.318 176.300 -0.290 0.000 1.934 436 R CA 0.194 56.195 56.100 -0.165 0.000 1.623 436 R CB -0.837 29.394 30.300 -0.114 0.000 1.364 436 R HN 0.600 nan 8.270 nan 0.000 0.799 437 L N -1.476 119.583 121.223 -0.273 0.000 2.653 437 L HA 0.116 4.453 4.340 -0.004 0.000 0.230 437 L C 0.992 177.774 176.870 -0.147 0.000 1.055 437 L CA 0.334 54.991 54.840 -0.305 0.000 0.880 437 L CB 0.293 42.156 42.059 -0.327 0.000 1.195 437 L HN 0.108 nan 8.230 nan 0.000 0.492 438 T N 0.000 114.487 114.554 -0.112 0.000 3.816 438 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 438 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 438 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 438 T HN 0.000 nan 8.240 nan 0.000 0.658