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 1dag_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAENP ENAATGKYIN LALL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.532 174.600 -0.114 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 2 K N 0.900 121.202 120.400 -0.162 0.000 2.249 2 K HA 0.579 4.903 4.320 0.006 0.000 0.280 2 K C -0.466 175.764 176.600 -0.616 0.000 1.033 2 K CA -0.190 55.866 56.287 -0.385 0.000 0.946 2 K CB 0.587 32.889 32.500 -0.330 0.000 1.005 2 K HN 0.379 nan 8.250 nan 0.000 0.469 3 R N 2.027 122.024 120.500 -0.838 0.000 2.621 3 R HA 0.411 4.755 4.340 0.006 0.000 0.284 3 R C -1.573 174.086 176.300 -1.068 0.000 0.998 3 R CA -0.672 55.009 56.100 -0.699 0.000 0.895 3 R CB 1.274 31.356 30.300 -0.362 0.000 1.195 3 R HN 0.437 nan 8.270 nan 0.000 0.450 4 Y N 1.234 121.371 120.300 -0.271 0.000 2.504 4 Y HA 0.456 5.010 4.550 0.007 0.000 0.344 4 Y C -1.046 174.865 175.900 0.019 0.000 1.023 4 Y CA -0.975 57.036 58.100 -0.149 0.000 1.020 4 Y CB 1.750 40.053 38.460 -0.262 0.000 1.282 4 Y HN 0.473 nan 8.280 nan 0.000 0.454 5 F N 2.678 122.695 119.950 0.111 0.000 2.436 5 F HA 0.756 5.287 4.527 0.007 0.000 0.340 5 F C -1.074 174.800 175.800 0.124 0.000 1.113 5 F CA -1.115 56.959 58.000 0.122 0.000 1.022 5 F CB 0.932 40.014 39.000 0.136 0.000 1.128 5 F HN 0.195 nan 8.300 nan 0.000 0.466 6 V N 5.553 125.080 119.914 -0.645 0.000 2.370 6 V HA 0.451 4.575 4.120 0.006 0.000 0.283 6 V C -0.006 175.737 176.094 -0.584 0.000 1.023 6 V CA -0.395 61.669 62.300 -0.392 0.000 0.857 6 V CB 1.346 33.035 31.823 -0.225 0.000 0.985 6 V HN 0.909 nan 8.190 nan 0.000 0.443 7 T N 3.183 117.628 114.554 -0.182 0.000 2.926 7 T HA 0.834 5.188 4.350 0.006 0.000 0.289 7 T C -0.020 174.684 174.700 0.007 0.000 1.054 7 T CA 0.040 62.120 62.100 -0.033 0.000 1.015 7 T CB 1.849 70.923 68.868 0.344 0.000 1.167 7 T HN 0.927 nan 8.240 nan 0.000 0.526 8 G N -0.106 108.713 108.800 0.033 0.000 2.569 8 G HA2 0.474 4.438 3.960 0.006 0.000 0.300 8 G HA3 0.474 4.438 3.960 0.006 0.000 0.300 8 G C 0.893 175.821 174.900 0.046 0.000 1.269 8 G CA -0.036 45.086 45.100 0.037 0.000 0.959 8 G HN 0.799 nan 8.290 nan 0.000 0.478 9 T N -2.516 112.066 114.554 0.047 0.000 3.085 9 T HA 0.167 4.521 4.350 0.006 0.000 0.263 9 T C 0.351 175.033 174.700 -0.029 0.000 1.127 9 T CA 1.163 63.286 62.100 0.040 0.000 1.103 9 T CB 0.075 69.005 68.868 0.103 0.000 0.921 9 T HN 0.500 nan 8.240 nan 0.000 0.510 10 D N -0.771 119.626 120.400 -0.006 0.000 2.725 10 D HA 0.277 4.921 4.640 0.006 0.000 0.292 10 D C -1.092 175.214 176.300 0.010 0.000 1.288 10 D CA -0.497 53.484 54.000 -0.031 0.000 0.784 10 D CB 1.504 42.295 40.800 -0.014 0.000 1.308 10 D HN -0.046 nan 8.370 nan 0.000 0.429 11 T N 0.550 115.112 114.554 0.013 0.000 2.900 11 T HA 0.227 4.581 4.350 0.006 0.000 0.307 11 T C -0.294 174.425 174.700 0.031 0.000 1.065 11 T CA 0.535 62.649 62.100 0.023 0.000 1.105 11 T CB 0.136 69.021 68.868 0.027 0.000 0.979 11 T HN 0.361 nan 8.240 nan 0.000 0.544 12 E N 0.823 121.043 120.200 0.033 0.000 2.320 12 E HA -0.141 4.213 4.350 0.006 0.000 0.234 12 E C 0.769 177.398 176.600 0.047 0.000 1.183 12 E CA 0.926 57.349 56.400 0.039 0.000 0.713 12 E CB -2.278 27.447 29.700 0.041 0.000 1.226 12 E HN 0.655 nan 8.360 nan 0.000 0.382 13 V N -3.798 116.145 119.914 0.048 0.000 3.578 13 V HA 0.538 4.662 4.120 0.006 0.000 0.290 13 V C 1.254 177.383 176.094 0.059 0.000 1.376 13 V CA 0.772 63.109 62.300 0.061 0.000 1.083 13 V CB 0.820 32.685 31.823 0.070 0.000 0.911 13 V HN 0.645 nan 8.190 nan 0.000 0.433 14 G N 1.383 110.211 108.800 0.046 0.000 2.141 14 G HA2 -0.268 3.696 3.960 0.006 0.000 0.195 14 G HA3 -0.268 3.696 3.960 0.006 0.000 0.195 14 G C 0.678 175.597 174.900 0.031 0.000 1.012 14 G CA 0.428 45.552 45.100 0.040 0.000 0.696 14 G HN 0.583 nan 8.290 nan 0.000 0.508 15 K N -0.327 120.084 120.400 0.019 0.000 2.152 15 K HA -0.085 4.239 4.320 0.006 0.000 0.206 15 K C 2.375 178.973 176.600 -0.003 0.000 1.048 15 K CA 2.098 58.385 56.287 0.000 0.000 0.933 15 K CB -0.202 32.282 32.500 -0.027 0.000 0.721 15 K HN 0.330 nan 8.250 nan 0.000 0.447 16 T N 0.246 114.802 114.554 0.004 0.000 2.857 16 T HA -0.053 4.301 4.350 0.006 0.000 0.266 16 T C 1.776 176.489 174.700 0.022 0.000 1.048 16 T CA 1.013 63.119 62.100 0.011 0.000 1.139 16 T CB 0.037 68.915 68.868 0.016 0.000 0.874 16 T HN -0.007 nan 8.240 nan 0.000 0.455 17 V N 1.826 121.754 119.914 0.023 0.000 2.295 17 V HA -0.162 3.962 4.120 0.006 0.000 0.246 17 V C 2.895 179.009 176.094 0.033 0.000 1.049 17 V CA 1.803 64.118 62.300 0.026 0.000 1.024 17 V CB -1.128 30.708 31.823 0.021 0.000 0.648 17 V HN 0.513 nan 8.190 nan 0.000 0.447 18 A N -0.686 122.153 122.820 0.033 0.000 1.933 18 A HA -0.198 4.126 4.320 0.006 0.000 0.218 18 A C 2.472 180.081 177.584 0.041 0.000 1.175 18 A CA 2.158 54.217 52.037 0.037 0.000 0.628 18 A CB -0.633 18.388 19.000 0.035 0.000 0.814 18 A HN 0.502 nan 8.150 nan 0.000 0.444 19 S N -1.011 114.711 115.700 0.037 0.000 2.382 19 S HA -0.181 4.293 4.470 0.006 0.000 0.228 19 S C 1.922 176.565 174.600 0.072 0.000 1.027 19 S CA 1.374 59.608 58.200 0.056 0.000 0.991 19 S CB -0.610 62.610 63.200 0.034 0.000 0.823 19 S HN 0.732 nan 8.310 nan 0.000 0.469 20 C N 1.581 120.912 119.300 0.052 0.000 2.446 20 C HA 0.057 4.521 4.460 0.006 0.000 0.277 20 C C 3.037 178.048 174.990 0.035 0.000 1.275 20 C CA 0.392 59.437 59.018 0.046 0.000 1.727 20 C CB -1.500 26.262 27.740 0.036 0.000 2.010 20 C HN 0.672 nan 8.230 nan 0.000 0.486 21 A N 0.446 123.290 122.820 0.039 0.000 1.883 21 A HA -0.141 4.182 4.320 0.006 0.000 0.217 21 A C 2.106 179.693 177.584 0.005 0.000 1.186 21 A CA 1.568 53.624 52.037 0.033 0.000 0.624 21 A CB -0.667 18.372 19.000 0.065 0.000 0.822 21 A HN 0.602 nan 8.150 nan 0.000 0.444 22 L N -0.859 120.381 121.223 0.029 0.000 2.083 22 L HA -0.172 4.172 4.340 0.006 0.000 0.209 22 L C 2.572 179.398 176.870 -0.073 0.000 1.083 22 L CA 1.019 55.875 54.840 0.026 0.000 0.752 22 L CB -0.404 41.747 42.059 0.153 0.000 0.899 22 L HN 0.380 nan 8.230 nan 0.000 0.433 23 L N -1.052 120.178 121.223 0.012 0.000 2.056 23 L HA -0.217 4.127 4.340 0.006 0.000 0.207 23 L C 2.670 179.472 176.870 -0.114 0.000 1.078 23 L CA 1.193 56.017 54.840 -0.026 0.000 0.749 23 L CB -0.350 41.760 42.059 0.085 0.000 0.901 23 L HN 0.310 nan 8.230 nan 0.000 0.433 24 Q N -0.500 119.257 119.800 -0.072 0.000 2.084 24 Q HA -0.188 4.156 4.340 0.006 0.000 0.202 24 Q C 2.415 178.342 176.000 -0.121 0.000 0.978 24 Q CA 1.574 57.331 55.803 -0.077 0.000 0.844 24 Q CB -0.251 28.456 28.738 -0.052 0.000 0.898 24 Q HN 0.561 nan 8.270 nan 0.000 0.426 25 A N 0.986 123.716 122.820 -0.149 0.000 1.930 25 A HA -0.094 4.230 4.320 0.006 0.000 0.217 25 A C 2.260 179.701 177.584 -0.238 0.000 1.175 25 A CA 1.539 53.475 52.037 -0.168 0.000 0.627 25 A CB -0.684 18.226 19.000 -0.149 0.000 0.815 25 A HN 0.392 nan 8.150 nan 0.000 0.443 26 A N -0.380 122.178 122.820 -0.437 0.000 1.969 26 A HA -0.101 4.223 4.320 0.006 0.000 0.218 26 A C 2.114 179.561 177.584 -0.229 0.000 1.169 26 A CA 1.797 53.469 52.037 -0.609 0.000 0.635 26 A CB -0.378 17.621 19.000 -1.668 0.000 0.810 26 A HN 0.542 nan 8.150 nan 0.000 0.445 27 K N -0.155 120.138 120.400 -0.179 0.000 2.057 27 K HA -0.056 4.268 4.320 0.006 0.000 0.206 27 K C 2.123 178.678 176.600 -0.075 0.000 1.050 27 K CA 1.140 57.381 56.287 -0.077 0.000 0.935 27 K CB -0.318 32.148 32.500 -0.057 0.000 0.715 27 K HN 0.339 nan 8.250 nan 0.000 0.439 28 A N 0.949 123.713 122.820 -0.093 0.000 1.972 28 A HA -0.079 4.245 4.320 0.006 0.000 0.219 28 A C 2.178 179.708 177.584 -0.091 0.000 1.169 28 A CA 1.753 53.739 52.037 -0.085 0.000 0.635 28 A CB -0.588 18.357 19.000 -0.091 0.000 0.810 28 A HN 0.471 nan 8.150 nan 0.000 0.446 29 A N -2.028 120.734 122.820 -0.097 0.000 2.206 29 A HA 0.384 4.707 4.320 0.006 0.000 0.211 29 A C 1.838 179.293 177.584 -0.215 0.000 1.158 29 A CA 1.352 53.316 52.037 -0.121 0.000 0.761 29 A CB -0.779 18.192 19.000 -0.048 0.000 0.801 29 A HN 1.867 nan 8.150 nan 0.000 0.473 30 G N -2.890 105.811 108.800 -0.165 0.000 2.159 30 G HA2 -0.244 3.720 3.960 0.006 0.000 0.227 30 G HA3 -0.244 3.720 3.960 0.006 0.000 0.227 30 G C -0.037 174.761 174.900 -0.170 0.000 0.986 30 G CA 0.068 45.064 45.100 -0.173 0.000 0.651 30 G HN 0.371 nan 8.290 nan 0.000 0.523 31 Y N 0.682 120.937 120.300 -0.074 0.000 2.336 31 Y HA 0.525 5.079 4.550 0.006 0.000 0.331 31 Y C 1.509 177.416 175.900 0.010 0.000 1.211 31 Y CA -0.218 57.872 58.100 -0.017 0.000 1.346 31 Y CB 0.540 38.963 38.460 -0.062 0.000 1.271 31 Y HN 0.078 nan 8.280 nan 0.000 0.538 32 R N 1.765 122.420 120.500 0.259 0.000 2.220 32 R HA 0.214 4.558 4.340 0.006 0.000 0.340 32 R C -0.255 176.177 176.300 0.219 0.000 1.076 32 R CA -0.314 55.892 56.100 0.176 0.000 0.920 32 R CB 0.056 30.440 30.300 0.139 0.000 1.062 32 R HN 0.703 nan 8.270 nan 0.000 0.469 33 T N -0.666 113.998 114.554 0.185 0.000 2.929 33 T HA 0.778 5.132 4.350 0.006 0.000 0.284 33 T C -0.217 174.591 174.700 0.181 0.000 1.014 33 T CA -0.938 61.301 62.100 0.231 0.000 1.051 33 T CB 2.118 71.100 68.868 0.190 0.000 1.028 33 T HN 0.493 nan 8.240 nan 0.000 0.485 34 A N 1.201 124.147 122.820 0.210 0.000 2.459 34 A HA 0.816 5.140 4.320 0.006 0.000 0.296 34 A C 0.056 177.752 177.584 0.186 0.000 1.039 34 A CA -0.656 51.473 52.037 0.154 0.000 0.698 34 A CB 1.337 20.399 19.000 0.103 0.000 1.261 34 A HN 1.322 nan 8.150 nan 0.000 0.405 35 G N 0.029 108.930 108.800 0.168 0.000 2.389 35 G HA2 0.547 4.511 3.960 0.006 0.000 0.317 35 G HA3 0.547 4.511 3.960 0.006 0.000 0.317 35 G C -1.338 173.699 174.900 0.227 0.000 1.137 35 G CA -0.310 44.897 45.100 0.179 0.000 0.870 35 G HN 0.952 nan 8.290 nan 0.000 0.496 36 Y N 0.693 121.027 120.300 0.057 0.000 2.361 36 Y HA 0.510 5.064 4.550 0.007 0.000 0.328 36 Y C -0.495 175.444 175.900 0.065 0.000 1.044 36 Y CA -1.462 56.672 58.100 0.055 0.000 1.085 36 Y CB 2.084 40.605 38.460 0.102 0.000 1.194 36 Y HN 0.434 nan 8.280 nan 0.000 0.438 37 K N 9.144 129.402 120.400 -0.236 0.000 2.530 37 K HA 0.373 4.697 4.320 0.006 0.000 0.230 37 K C -2.236 174.120 176.600 -0.407 0.000 1.002 37 K CA -2.141 54.000 56.287 -0.243 0.000 1.014 37 K CB 1.228 33.666 32.500 -0.103 0.000 1.286 37 K HN 0.316 nan 8.250 nan 0.000 0.480 38 P HA -0.123 nan 4.420 nan 0.000 0.215 38 P C 0.126 177.371 177.300 -0.091 0.000 1.153 38 P CA 0.647 63.418 63.100 -0.547 0.000 0.853 38 P CB 0.302 31.658 31.700 -0.572 0.000 0.788 39 V N -0.314 119.623 119.914 0.039 0.000 2.540 39 V HA 0.697 4.821 4.120 0.006 0.000 0.302 39 V C -0.248 175.950 176.094 0.173 0.000 1.035 39 V CA -0.855 61.534 62.300 0.148 0.000 0.873 39 V CB 1.678 33.553 31.823 0.086 0.000 0.992 39 V HN 0.143 nan 8.190 nan 0.000 0.428 40 A N 3.353 126.292 122.820 0.199 0.000 2.455 40 A HA 0.907 5.231 4.320 0.006 0.000 0.300 40 A C -0.402 177.344 177.584 0.270 0.000 1.040 40 A CA -0.406 51.741 52.037 0.182 0.000 0.697 40 A CB 2.002 21.078 19.000 0.127 0.000 1.265 40 A HN 1.090 nan 8.150 nan 0.000 0.407 41 S N 0.710 116.544 115.700 0.224 0.000 2.526 41 S HA 0.838 5.312 4.470 0.006 0.000 0.293 41 S C 0.120 174.806 174.600 0.144 0.000 1.092 41 S CA -0.199 58.138 58.200 0.229 0.000 0.980 41 S CB 1.445 64.744 63.200 0.165 0.000 1.048 41 S HN 2.656 nan 8.310 nan 0.000 0.483 42 G N 1.493 110.371 108.800 0.130 0.000 2.894 42 G HA2 0.120 4.084 3.960 0.006 0.000 0.263 42 G HA3 0.120 4.084 3.960 0.006 0.000 0.263 42 G C -0.441 174.509 174.900 0.084 0.000 1.013 42 G CA -0.355 44.798 45.100 0.089 0.000 1.226 42 G HN 1.026 nan 8.290 nan 0.000 0.563 43 S N 0.974 116.719 115.700 0.075 0.000 2.569 43 S HA 0.762 5.236 4.470 0.006 0.000 0.280 43 S C -0.406 174.209 174.600 0.026 0.000 1.111 43 S CA -1.079 57.153 58.200 0.053 0.000 0.887 43 S CB 2.261 65.496 63.200 0.058 0.000 1.095 43 S HN 0.564 nan 8.310 nan 0.000 0.476 44 E N 1.070 121.270 120.200 0.001 0.000 2.227 44 E HA 0.427 4.780 4.350 0.006 0.000 0.268 44 E C -1.009 175.572 176.600 -0.032 0.000 0.990 44 E CA -0.957 55.436 56.400 -0.011 0.000 0.856 44 E CB 0.848 30.538 29.700 -0.017 0.000 1.159 44 E HN 0.241 nan 8.360 nan 0.000 0.401 45 K N 0.951 121.335 120.400 -0.026 0.000 2.249 45 K HA 0.323 4.646 4.320 0.006 0.000 0.280 45 K C 0.235 176.807 176.600 -0.046 0.000 1.033 45 K CA -0.246 56.021 56.287 -0.033 0.000 0.946 45 K CB 0.820 33.309 32.500 -0.018 0.000 1.005 45 K HN 0.646 nan 8.250 nan 0.000 0.469 46 T N -1.506 113.011 114.554 -0.061 0.000 2.812 46 T HA 0.438 4.791 4.350 0.006 0.000 0.294 46 T C -1.981 172.687 174.700 -0.054 0.000 1.159 46 T CA -1.719 60.344 62.100 -0.062 0.000 1.008 46 T CB 1.125 69.939 68.868 -0.090 0.000 1.289 46 T HN 0.207 nan 8.240 nan 0.000 0.514 47 P HA 0.011 nan 4.420 nan 0.000 0.221 47 P C 0.958 178.233 177.300 -0.042 0.000 1.145 47 P CA 0.854 63.932 63.100 -0.036 0.000 0.795 47 P CB 0.143 31.825 31.700 -0.029 0.000 0.775 48 E N -1.149 119.015 120.200 -0.060 0.000 2.472 48 E HA 0.295 4.649 4.350 0.006 0.000 0.196 48 E C 1.192 177.748 176.600 -0.073 0.000 1.033 48 E CA 0.607 56.970 56.400 -0.063 0.000 0.886 48 E CB 0.368 30.021 29.700 -0.078 0.000 0.944 48 E HN 0.200 nan 8.360 nan 0.000 0.492 49 G N 1.079 109.830 108.800 -0.082 0.000 2.343 49 G HA2 -0.099 3.864 3.960 0.006 0.000 0.562 49 G HA3 -0.099 3.864 3.960 0.006 0.000 0.562 49 G C -1.028 173.802 174.900 -0.117 0.000 1.269 49 G CA -0.991 44.060 45.100 -0.081 0.000 1.011 49 G HN 0.042 nan 8.290 nan 0.000 0.498 50 L N 0.726 121.888 121.223 -0.101 0.000 2.416 50 L HA 0.520 4.864 4.340 0.006 0.000 0.272 50 L C 0.695 177.443 176.870 -0.204 0.000 1.161 50 L CA -0.295 54.483 54.840 -0.102 0.000 0.845 50 L CB 0.448 42.479 42.059 -0.046 0.000 1.119 50 L HN 0.417 nan 8.230 nan 0.000 0.464 51 R N 2.771 123.144 120.500 -0.212 0.000 2.575 51 R HA 0.298 4.642 4.340 0.006 0.000 0.293 51 R C -0.918 175.351 176.300 -0.052 0.000 0.983 51 R CA -0.642 55.256 56.100 -0.337 0.000 0.887 51 R CB 1.931 31.991 30.300 -0.399 0.000 1.184 51 R HN 0.633 nan 8.270 nan 0.000 0.445 52 N N 0.692 119.473 118.700 0.135 0.000 2.456 52 N HA 0.020 4.764 4.740 0.006 0.000 0.288 52 N C 0.768 176.368 175.510 0.150 0.000 1.059 52 N CA -0.002 53.139 53.050 0.152 0.000 0.946 52 N CB 1.456 40.060 38.487 0.195 0.000 1.150 52 N HN 0.578 nan 8.380 nan 0.000 0.479 53 S N 2.870 118.626 115.700 0.094 0.000 2.383 53 S HA -0.129 4.345 4.470 0.006 0.000 0.227 53 S C 0.922 175.573 174.600 0.085 0.000 1.026 53 S CA 0.975 59.223 58.200 0.080 0.000 0.981 53 S CB -0.102 63.129 63.200 0.052 0.000 0.818 53 S HN 0.600 nan 8.310 nan 0.000 0.472 54 D N 2.659 123.105 120.400 0.077 0.000 2.097 54 D HA 0.052 4.696 4.640 0.006 0.000 0.195 54 D C 2.317 178.656 176.300 0.064 0.000 0.989 54 D CA 1.545 55.581 54.000 0.060 0.000 0.827 54 D CB -0.807 40.020 40.800 0.045 0.000 0.966 54 D HN 0.547 nan 8.370 nan 0.000 0.456 55 A N 0.622 123.491 122.820 0.082 0.000 1.933 55 A HA -0.126 4.198 4.320 0.006 0.000 0.218 55 A C 2.374 180.020 177.584 0.103 0.000 1.175 55 A CA 0.907 52.971 52.037 0.045 0.000 0.628 55 A CB -0.795 18.201 19.000 -0.006 0.000 0.814 55 A HN 0.216 nan 8.150 nan 0.000 0.444 56 L N -0.914 120.433 121.223 0.206 0.000 2.083 56 L HA -0.211 4.133 4.340 0.006 0.000 0.209 56 L C 3.078 180.012 176.870 0.106 0.000 1.083 56 L CA 1.006 55.961 54.840 0.190 0.000 0.752 56 L CB -0.489 41.665 42.059 0.159 0.000 0.899 56 L HN 0.462 nan 8.230 nan 0.000 0.433 57 A N -0.010 122.858 122.820 0.081 0.000 1.898 57 A HA -0.138 4.186 4.320 0.006 0.000 0.216 57 A C 2.219 179.838 177.584 0.058 0.000 1.181 57 A CA 1.250 53.322 52.037 0.059 0.000 0.620 57 A CB -0.544 18.485 19.000 0.048 0.000 0.819 57 A HN 0.357 nan 8.150 nan 0.000 0.442 58 L N -1.001 120.257 121.223 0.058 0.000 2.056 58 L HA -0.202 4.142 4.340 0.006 0.000 0.207 58 L C 2.890 179.799 176.870 0.065 0.000 1.078 58 L CA 1.683 56.560 54.840 0.061 0.000 0.749 58 L CB -0.586 41.504 42.059 0.052 0.000 0.901 58 L HN 0.595 nan 8.230 nan 0.000 0.433 59 Q N 1.130 120.965 119.800 0.059 0.000 2.020 59 Q HA -0.230 4.114 4.340 0.006 0.000 0.202 59 Q C 2.284 178.323 176.000 0.066 0.000 0.982 59 Q CA 1.974 57.815 55.803 0.063 0.000 0.838 59 Q CB 0.030 28.818 28.738 0.083 0.000 0.899 59 Q HN 0.526 nan 8.270 nan 0.000 0.423 60 R N -0.775 119.764 120.500 0.065 0.000 2.276 60 R HA 0.065 4.409 4.340 0.006 0.000 0.203 60 R C 1.140 177.466 176.300 0.044 0.000 1.017 60 R CA 0.972 57.103 56.100 0.052 0.000 1.010 60 R CB -0.110 30.219 30.300 0.048 0.000 0.900 60 R HN 0.200 nan 8.270 nan 0.000 0.469 61 N N 0.785 119.514 118.700 0.048 0.000 2.336 61 N HA 0.060 4.804 4.740 0.006 0.000 0.189 61 N C -0.410 175.131 175.510 0.052 0.000 1.113 61 N CA 0.157 53.233 53.050 0.043 0.000 0.858 61 N CB 0.535 39.049 38.487 0.044 0.000 0.970 61 N HN 0.121 nan 8.380 nan 0.000 0.471 62 S N 0.115 115.855 115.700 0.065 0.000 2.576 62 S HA 0.057 4.531 4.470 0.006 0.000 0.276 62 S C 1.496 176.133 174.600 0.060 0.000 1.339 62 S CA -0.512 57.735 58.200 0.078 0.000 1.039 62 S CB 1.488 64.738 63.200 0.084 0.000 0.902 62 S HN 0.357 nan 8.310 nan 0.000 0.516 63 S N 2.089 117.827 115.700 0.064 0.000 2.446 63 S HA 0.124 4.598 4.470 0.006 0.000 0.225 63 S C 0.502 175.131 174.600 0.048 0.000 1.016 63 S CA 0.069 58.297 58.200 0.047 0.000 0.943 63 S CB -0.485 62.742 63.200 0.046 0.000 0.786 63 S HN 0.533 nan 8.310 nan 0.000 0.508 64 L N 2.230 123.488 121.223 0.058 0.000 2.395 64 L HA 0.289 4.633 4.340 0.006 0.000 0.269 64 L C 0.469 177.366 176.870 0.046 0.000 1.133 64 L CA -0.504 54.366 54.840 0.050 0.000 0.812 64 L CB 0.470 42.561 42.059 0.054 0.000 1.125 64 L HN 0.204 nan 8.230 nan 0.000 0.452 65 Q N 3.945 123.768 119.800 0.038 0.000 2.296 65 Q HA 0.402 4.746 4.340 0.006 0.000 0.263 65 Q C -0.928 175.096 176.000 0.040 0.000 1.026 65 Q CA 0.086 55.912 55.803 0.038 0.000 0.912 65 Q CB 1.164 29.921 28.738 0.032 0.000 1.198 65 Q HN 0.462 nan 8.270 nan 0.000 0.407 66 L N 2.004 123.254 121.223 0.045 0.000 2.354 66 L HA 0.420 4.764 4.340 0.006 0.000 0.269 66 L C 0.009 176.910 176.870 0.051 0.000 1.005 66 L CA -1.028 53.837 54.840 0.042 0.000 0.819 66 L CB 1.834 43.918 42.059 0.041 0.000 1.311 66 L HN 0.419 nan 8.230 nan 0.000 0.423 67 D N 0.175 120.604 120.400 0.048 0.000 2.341 67 D HA -0.014 4.630 4.640 0.006 0.000 0.245 67 D C 0.453 176.802 176.300 0.081 0.000 1.106 67 D CA -0.022 54.020 54.000 0.071 0.000 0.905 67 D CB 1.437 42.271 40.800 0.057 0.000 1.202 67 D HN 0.464 nan 8.370 nan 0.000 0.426 68 Y N 2.017 122.330 120.300 0.021 0.000 2.128 68 Y HA -0.253 4.300 4.550 0.006 0.000 0.284 68 Y C 2.201 178.113 175.900 0.020 0.000 1.154 68 Y CA 2.262 60.375 58.100 0.021 0.000 1.149 68 Y CB -0.096 38.368 38.460 0.007 0.000 0.976 68 Y HN 0.501 nan 8.280 nan 0.000 0.505 69 A N -1.088 121.786 122.820 0.090 0.000 2.070 69 A HA -0.152 4.172 4.320 0.006 0.000 0.220 69 A C 2.128 179.685 177.584 -0.044 0.000 1.159 69 A CA 2.002 54.045 52.037 0.010 0.000 0.656 69 A CB -1.103 17.920 19.000 0.039 0.000 0.800 69 A HN 0.535 nan 8.150 nan 0.000 0.453 70 T N -0.699 113.842 114.554 -0.021 0.000 2.857 70 T HA -0.058 4.296 4.350 0.006 0.000 0.266 70 T C 1.827 176.574 174.700 0.078 0.000 1.048 70 T CA 1.423 63.532 62.100 0.016 0.000 1.139 70 T CB -0.246 68.627 68.868 0.009 0.000 0.874 70 T HN 0.177 nan 8.240 nan 0.000 0.455 71 V N 1.573 121.475 119.914 -0.019 0.000 2.379 71 V HA 0.063 4.187 4.120 0.006 0.000 0.245 71 V C 1.008 177.046 176.094 -0.093 0.000 1.044 71 V CA 1.039 63.341 62.300 0.003 0.000 1.036 71 V CB -0.406 31.320 31.823 -0.161 0.000 0.664 71 V HN 0.444 nan 8.190 nan 0.000 0.453 72 N N -0.450 118.058 118.700 -0.320 0.000 2.690 72 N HA 0.281 5.025 4.740 0.006 0.000 0.255 72 N C -2.146 173.242 175.510 -0.203 0.000 1.195 72 N CA -1.557 51.305 53.050 -0.313 0.000 0.790 72 N CB 1.781 39.985 38.487 -0.472 0.000 1.216 72 N HN -0.066 nan 8.380 nan 0.000 0.528 73 P HA -0.079 nan 4.420 nan 0.000 0.215 73 P C -0.535 176.541 177.300 -0.373 0.000 1.153 73 P CA 1.437 64.380 63.100 -0.261 0.000 0.853 73 P CB 0.047 31.552 31.700 -0.324 0.000 0.788 74 Y N -0.653 119.562 120.300 -0.142 0.000 2.369 74 Y HA 0.386 4.940 4.550 0.006 0.000 0.337 74 Y C 0.243 175.956 175.900 -0.312 0.000 0.961 74 Y CA -0.395 57.551 58.100 -0.257 0.000 1.186 74 Y CB 0.589 38.961 38.460 -0.146 0.000 1.139 74 Y HN -0.304 nan 8.280 nan 0.000 0.494 75 T N 4.712 119.075 114.554 -0.318 0.000 2.809 75 T HA 0.578 4.931 4.350 0.006 0.000 0.284 75 T C -0.945 173.476 174.700 -0.463 0.000 0.992 75 T CA -0.667 61.306 62.100 -0.211 0.000 0.957 75 T CB 0.358 69.223 68.868 -0.004 0.000 0.942 75 T HN 0.156 nan 8.240 nan 0.000 0.439 76 F N 0.825 120.830 119.950 0.091 0.000 2.508 76 F HA 0.637 5.167 4.527 0.006 0.000 0.325 76 F C 1.225 177.052 175.800 0.045 0.000 1.090 76 F CA -1.343 56.692 58.000 0.059 0.000 0.945 76 F CB 1.424 40.449 39.000 0.042 0.000 1.156 76 F HN 0.653 nan 8.300 nan 0.000 0.463 77 A N 1.129 124.076 122.820 0.212 0.000 1.898 77 A HA -0.088 4.236 4.320 0.006 0.000 0.216 77 A C 0.922 178.571 177.584 0.108 0.000 1.181 77 A CA 0.793 52.903 52.037 0.120 0.000 0.620 77 A CB -0.510 18.542 19.000 0.086 0.000 0.819 77 A HN 0.755 nan 8.150 nan 0.000 0.442 78 E N 1.333 121.601 120.200 0.112 0.000 2.290 78 E HA 0.162 4.516 4.350 0.006 0.000 0.277 78 E C -2.267 174.370 176.600 0.062 0.000 1.035 78 E CA -2.275 54.164 56.400 0.065 0.000 0.873 78 E CB 0.773 30.493 29.700 0.034 0.000 1.029 78 E HN 0.187 nan 8.360 nan 0.000 0.419 79 P HA 0.008 nan 4.420 nan 0.000 0.231 79 P C -0.639 176.678 177.300 0.028 0.000 1.756 79 P CA 0.207 63.334 63.100 0.046 0.000 0.990 79 P CB 0.246 31.971 31.700 0.042 0.000 1.973 80 T N -0.566 113.996 114.554 0.014 0.000 2.742 80 T HA 0.318 4.672 4.350 0.006 0.000 0.282 80 T C -0.529 174.168 174.700 -0.004 0.000 1.025 80 T CA -0.551 61.546 62.100 -0.004 0.000 1.020 80 T CB 1.262 70.108 68.868 -0.037 0.000 1.317 80 T HN -0.018 nan 8.240 nan 0.000 0.538 81 S N 1.506 117.207 115.700 0.002 0.000 2.546 81 S HA 0.191 4.665 4.470 0.006 0.000 0.290 81 S C -1.638 172.946 174.600 -0.027 0.000 1.290 81 S CA -0.935 57.294 58.200 0.049 0.000 1.069 81 S CB 0.511 63.805 63.200 0.156 0.000 0.846 81 S HN 0.468 nan 8.310 nan 0.000 0.495 82 P HA -0.171 nan 4.420 nan 0.000 0.218 82 P C 1.265 178.416 177.300 -0.247 0.000 1.148 82 P CA 1.269 64.254 63.100 -0.192 0.000 0.822 82 P CB -0.154 31.491 31.700 -0.092 0.000 0.784 83 H N -0.828 118.107 119.070 -0.224 0.000 2.423 83 H HA -0.008 4.551 4.556 0.006 0.000 0.297 83 H C 1.826 177.037 175.328 -0.195 0.000 1.075 83 H CA 0.985 56.913 56.048 -0.200 0.000 1.342 83 H CB -1.365 28.318 29.762 -0.131 0.000 1.395 83 H HN 0.157 nan 8.280 nan 0.000 0.530 84 I N 0.288 120.462 120.570 -0.661 0.000 2.133 84 I HA -0.200 3.974 4.170 0.006 0.000 0.238 84 I C 2.611 178.518 176.117 -0.350 0.000 1.074 84 I CA 1.180 62.154 61.300 -0.544 0.000 1.342 84 I CB -0.192 37.547 38.000 -0.435 0.000 1.053 84 I HN 0.159 nan 8.210 nan 0.000 0.404 85 I N 0.035 120.386 120.570 -0.366 0.000 2.493 85 I HA -0.245 3.929 4.170 0.006 0.000 0.254 85 I C 2.639 178.466 176.117 -0.482 0.000 1.160 85 I CA 1.248 62.329 61.300 -0.366 0.000 1.445 85 I CB -0.290 37.499 38.000 -0.351 0.000 1.086 85 I HN 0.153 nan 8.210 nan 0.000 0.433 86 S N 0.426 115.736 115.700 -0.649 0.000 2.353 86 S HA -0.206 4.268 4.470 0.006 0.000 0.222 86 S C 2.338 176.846 174.600 -0.153 0.000 1.035 86 S CA 1.544 59.485 58.200 -0.430 0.000 1.025 86 S CB -0.615 62.361 63.200 -0.373 0.000 0.902 86 S HN 0.589 nan 8.310 nan 0.000 0.440 87 A N 0.676 123.403 122.820 -0.155 0.000 1.902 87 A HA -0.129 4.195 4.320 0.006 0.000 0.217 87 A C 2.159 179.702 177.584 -0.069 0.000 1.181 87 A CA 2.027 54.010 52.037 -0.090 0.000 0.623 87 A CB -1.107 17.832 19.000 -0.101 0.000 0.818 87 A HN 0.677 nan 8.150 nan 0.000 0.443 88 Q N -0.091 119.653 119.800 -0.095 0.000 2.084 88 Q HA -0.167 4.177 4.340 0.006 0.000 0.202 88 Q C 1.704 177.694 176.000 -0.016 0.000 0.978 88 Q CA 2.143 57.910 55.803 -0.060 0.000 0.844 88 Q CB -0.220 28.470 28.738 -0.081 0.000 0.898 88 Q HN 0.749 nan 8.270 nan 0.000 0.426 89 E N -1.591 118.613 120.200 0.006 0.000 2.442 89 E HA 0.113 4.467 4.350 0.006 0.000 0.195 89 E C 0.432 177.077 176.600 0.074 0.000 1.030 89 E CA 0.337 56.779 56.400 0.070 0.000 0.869 89 E CB 0.277 30.078 29.700 0.167 0.000 0.857 89 E HN 0.561 nan 8.360 nan 0.000 0.505 90 G N 2.476 111.306 108.800 0.051 0.000 2.176 90 G HA2 -0.333 3.630 3.960 0.006 0.000 0.252 90 G HA3 -0.333 3.630 3.960 0.006 0.000 0.252 90 G C 0.188 175.139 174.900 0.085 0.000 1.024 90 G CA 0.371 45.502 45.100 0.051 0.000 0.755 90 G HN 0.198 nan 8.290 nan 0.000 0.507 91 R N 0.883 121.463 120.500 0.134 0.000 2.396 91 R HA 0.405 4.749 4.340 0.006 0.000 0.292 91 R C -2.304 174.101 176.300 0.175 0.000 1.240 91 R CA -1.898 54.320 56.100 0.198 0.000 1.270 91 R CB 1.386 31.878 30.300 0.320 0.000 1.108 91 R HN 0.160 nan 8.270 nan 0.000 0.573 92 P HA -0.006 nan 4.420 nan 0.000 0.266 92 P C -0.293 176.993 177.300 -0.023 0.000 1.195 92 P CA 0.260 63.380 63.100 0.034 0.000 0.768 92 P CB 0.904 32.622 31.700 0.030 0.000 0.838 93 I N 2.257 122.718 120.570 -0.181 0.000 2.308 93 I HA 0.128 4.301 4.170 0.006 0.000 0.293 93 I C 0.983 176.997 176.117 -0.171 0.000 1.078 93 I CA -0.332 60.660 61.300 -0.512 0.000 1.292 93 I CB 0.237 37.922 38.000 -0.525 0.000 1.423 93 I HN 0.280 nan 8.210 nan 0.000 0.493 94 E N 4.552 124.735 120.200 -0.029 0.000 2.167 94 E HA 0.122 4.476 4.350 0.006 0.000 0.284 94 E C 0.956 177.579 176.600 0.039 0.000 1.016 94 E CA 0.031 56.452 56.400 0.035 0.000 0.817 94 E CB 1.499 31.268 29.700 0.116 0.000 1.080 94 E HN 0.497 nan 8.360 nan 0.000 0.397 95 S N 3.903 119.573 115.700 -0.050 0.000 2.383 95 S HA -0.166 4.308 4.470 0.006 0.000 0.229 95 S C 1.518 176.203 174.600 0.141 0.000 1.030 95 S CA 1.189 59.419 58.200 0.050 0.000 1.002 95 S CB -0.126 63.021 63.200 -0.089 0.000 0.829 95 S HN 0.597 nan 8.310 nan 0.000 0.467 96 L N 1.079 122.353 121.223 0.085 0.000 2.141 96 L HA 0.048 4.392 4.340 0.006 0.000 0.209 96 L C 2.389 179.334 176.870 0.124 0.000 1.094 96 L CA 1.054 55.958 54.840 0.106 0.000 0.763 96 L CB -0.826 41.267 42.059 0.056 0.000 0.908 96 L HN 0.207 nan 8.230 nan 0.000 0.437 97 V N -1.135 118.856 119.914 0.129 0.000 2.407 97 V HA -0.248 3.876 4.120 0.006 0.000 0.245 97 V C 2.424 178.611 176.094 0.155 0.000 1.041 97 V CA 1.428 63.802 62.300 0.123 0.000 1.040 97 V CB -0.347 31.559 31.823 0.138 0.000 0.671 97 V HN 0.354 nan 8.190 nan 0.000 0.455 98 M N -0.284 119.407 119.600 0.152 0.000 2.108 98 M HA -0.182 4.302 4.480 0.006 0.000 0.261 98 M C 2.402 178.909 176.300 0.345 0.000 1.066 98 M CA 2.051 57.385 55.300 0.057 0.000 1.107 98 M CB -0.534 31.717 32.600 -0.581 0.000 1.356 98 M HN 0.278 nan 8.290 nan 0.000 0.406 99 S N 0.398 116.372 115.700 0.457 0.000 2.387 99 S HA -0.016 4.458 4.470 0.006 0.000 0.226 99 S C 2.115 176.863 174.600 0.248 0.000 1.026 99 S CA 1.155 59.652 58.200 0.495 0.000 0.972 99 S CB -0.340 63.104 63.200 0.407 0.000 0.814 99 S HN 0.548 nan 8.310 nan 0.000 0.477 100 A N 1.508 124.427 122.820 0.165 0.000 1.933 100 A HA 0.057 4.381 4.320 0.006 0.000 0.218 100 A C 2.286 179.892 177.584 0.037 0.000 1.175 100 A CA 1.716 53.801 52.037 0.080 0.000 0.628 100 A CB -1.335 17.700 19.000 0.059 0.000 0.814 100 A HN 0.514 nan 8.150 nan 0.000 0.444 101 G N -0.185 108.654 108.800 0.065 0.000 2.418 101 G HA2 -0.135 3.829 3.960 0.006 0.000 0.217 101 G HA3 -0.135 3.829 3.960 0.006 0.000 0.217 101 G C 1.478 176.144 174.900 -0.390 0.000 1.158 101 G CA 1.174 46.246 45.100 -0.047 0.000 0.771 101 G HN 0.475 nan 8.290 nan 0.000 0.545 102 L N 0.823 121.854 121.223 -0.320 0.000 2.012 102 L HA -0.011 4.333 4.340 0.006 0.000 0.210 102 L C 2.845 179.615 176.870 -0.167 0.000 1.073 102 L CA 1.661 56.309 54.840 -0.319 0.000 0.748 102 L CB -0.418 41.700 42.059 0.098 0.000 0.891 102 L HN 0.026 nan 8.230 nan 0.000 0.431 103 R N 0.183 120.645 120.500 -0.062 0.000 2.105 103 R HA -0.077 4.267 4.340 0.006 0.000 0.239 103 R C 2.216 178.480 176.300 -0.060 0.000 1.135 103 R CA 1.393 57.467 56.100 -0.044 0.000 0.967 103 R CB -1.646 28.647 30.300 -0.012 0.000 0.861 103 R HN 0.545 nan 8.270 nan 0.000 0.442 104 A N 1.170 123.944 122.820 -0.077 0.000 1.933 104 A HA -0.069 4.255 4.320 0.006 0.000 0.218 104 A C 2.412 179.950 177.584 -0.076 0.000 1.175 104 A CA 0.997 52.995 52.037 -0.065 0.000 0.628 104 A CB -0.482 18.479 19.000 -0.065 0.000 0.814 104 A HN 0.184 nan 8.150 nan 0.000 0.444 105 L N -0.923 120.221 121.223 -0.132 0.000 2.056 105 L HA -0.153 4.191 4.340 0.006 0.000 0.207 105 L C 2.394 179.232 176.870 -0.054 0.000 1.078 105 L CA 1.385 56.161 54.840 -0.106 0.000 0.749 105 L CB -0.510 41.437 42.059 -0.187 0.000 0.901 105 L HN 0.453 nan 8.230 nan 0.000 0.433 106 E N -0.278 119.885 120.200 -0.062 0.000 2.401 106 E HA -0.241 4.113 4.350 0.006 0.000 0.199 106 E C 2.002 178.594 176.600 -0.012 0.000 1.023 106 E CA 0.603 56.983 56.400 -0.033 0.000 0.859 106 E CB 0.059 29.734 29.700 -0.043 0.000 0.780 106 E HN 0.567 nan 8.360 nan 0.000 0.523 107 Q N -0.273 119.519 119.800 -0.013 0.000 2.311 107 Q HA -0.125 4.219 4.340 0.006 0.000 0.203 107 Q C 1.889 177.895 176.000 0.010 0.000 0.954 107 Q CA 1.023 56.825 55.803 -0.002 0.000 0.885 107 Q CB 0.224 28.959 28.738 -0.006 0.000 0.963 107 Q HN 0.402 nan 8.270 nan 0.000 0.471 108 Q N -1.399 118.409 119.800 0.014 0.000 2.288 108 Q HA 0.392 4.736 4.340 0.006 0.000 0.256 108 Q C 0.130 176.159 176.000 0.048 0.000 0.835 108 Q CA 0.061 55.881 55.803 0.028 0.000 0.958 108 Q CB 0.810 29.562 28.738 0.022 0.000 1.125 108 Q HN 0.064 nan 8.270 nan 0.000 0.513 109 A N 2.023 124.874 122.820 0.053 0.000 2.340 109 A HA 0.460 4.783 4.320 0.006 0.000 0.331 109 A C -0.678 176.969 177.584 0.105 0.000 1.140 109 A CA -0.351 51.741 52.037 0.092 0.000 0.801 109 A CB 1.076 20.136 19.000 0.099 0.000 1.234 109 A HN 0.284 nan 8.150 nan 0.000 0.469 110 D N -0.826 119.679 120.400 0.175 0.000 2.398 110 D HA 0.073 4.717 4.640 0.006 0.000 0.210 110 D C -0.364 176.072 176.300 0.227 0.000 1.094 110 D CA 0.067 54.184 54.000 0.193 0.000 0.839 110 D CB 0.065 41.018 40.800 0.255 0.000 0.963 110 D HN 0.450 nan 8.370 nan 0.000 0.506 111 W N 0.970 122.274 121.300 0.005 0.000 2.802 111 W HA 0.509 5.172 4.660 0.006 0.000 0.331 111 W C -1.839 174.676 176.519 -0.006 0.000 1.021 111 W CA -0.722 56.565 57.345 -0.097 0.000 1.259 111 W CB 1.548 30.838 29.460 -0.283 0.000 1.323 111 W HN -0.313 nan 8.180 nan 0.000 0.432 112 V N 7.345 127.186 119.914 -0.122 0.000 2.448 112 V HA 0.455 4.579 4.120 0.006 0.000 0.295 112 V C -0.515 175.480 176.094 -0.164 0.000 1.025 112 V CA -1.032 61.243 62.300 -0.041 0.000 0.859 112 V CB 1.548 33.341 31.823 -0.049 0.000 0.988 112 V HN 0.489 nan 8.190 nan 0.000 0.431 113 L N 5.839 127.080 121.223 0.029 0.000 2.307 113 L HA 0.755 5.099 4.340 0.006 0.000 0.284 113 L C -0.935 176.021 176.870 0.144 0.000 1.023 113 L CA -0.352 54.514 54.840 0.043 0.000 0.810 113 L CB 1.664 43.825 42.059 0.169 0.000 1.231 113 L HN 0.468 nan 8.230 nan 0.000 0.423 114 V N 4.784 124.792 119.914 0.157 0.000 2.384 114 V HA 0.383 4.507 4.120 0.006 0.000 0.287 114 V C -0.253 175.817 176.094 -0.039 0.000 1.020 114 V CA -0.566 61.894 62.300 0.266 0.000 0.850 114 V CB 1.523 33.690 31.823 0.574 0.000 0.987 114 V HN 0.769 nan 8.190 nan 0.000 0.436 115 E N 3.131 123.269 120.200 -0.103 0.000 2.151 115 E HA 0.601 4.955 4.350 0.006 0.000 0.275 115 E C 0.386 176.777 176.600 -0.347 0.000 0.936 115 E CA -0.340 55.872 56.400 -0.313 0.000 0.777 115 E CB 1.737 31.347 29.700 -0.150 0.000 1.108 115 E HN 0.805 nan 8.360 nan 0.000 0.401 116 G N 2.392 110.797 108.800 -0.659 0.000 2.494 116 G HA2 0.542 4.505 3.960 0.006 0.000 0.270 116 G HA3 0.542 4.505 3.960 0.006 0.000 0.270 116 G C -0.843 173.837 174.900 -0.366 0.000 1.423 116 G CA -0.096 44.582 45.100 -0.705 0.000 1.055 116 G HN 0.589 nan 8.290 nan 0.000 0.536 117 A N -1.873 120.780 122.820 -0.279 0.000 2.355 117 A HA 0.799 5.123 4.320 0.006 0.000 0.317 117 A C 0.805 178.385 177.584 -0.006 0.000 1.094 117 A CA 0.681 52.712 52.037 -0.009 0.000 0.764 117 A CB 0.770 19.872 19.000 0.171 0.000 1.230 117 A HN 2.554 nan 8.150 nan 0.000 0.448 118 G N 1.323 110.127 108.800 0.007 0.000 2.574 118 G HA2 0.172 4.136 3.960 0.006 0.000 0.286 118 G HA3 0.172 4.136 3.960 0.006 0.000 0.286 118 G C 0.806 175.714 174.900 0.014 0.000 1.212 118 G CA 0.408 45.521 45.100 0.022 0.000 0.979 118 G HN 2.030 nan 8.290 nan 0.000 0.557 119 G N -2.274 106.554 108.800 0.046 0.000 2.543 119 G HA2 0.426 4.390 3.960 0.006 0.000 0.267 119 G HA3 0.426 4.390 3.960 0.006 0.000 0.267 119 G C 0.905 175.882 174.900 0.128 0.000 1.406 119 G CA 0.625 45.775 45.100 0.083 0.000 1.048 119 G HN 0.919 nan 8.290 nan 0.000 0.548 120 W N -0.750 120.526 121.300 -0.040 0.000 2.379 120 W HA -0.031 4.632 4.660 0.006 0.000 0.307 120 W C 1.236 177.707 176.519 -0.081 0.000 1.200 120 W CA 0.735 58.007 57.345 -0.121 0.000 1.297 120 W CB -0.072 29.192 29.460 -0.327 0.000 1.140 120 W HN 0.233 nan 8.180 nan 0.000 0.507 121 F N 1.576 121.520 119.950 -0.011 0.000 2.693 121 F HA 0.113 4.644 4.527 0.006 0.000 0.303 121 F C 0.854 176.591 175.800 -0.106 0.000 1.143 121 F CA 0.281 58.213 58.000 -0.115 0.000 1.389 121 F CB -1.044 37.967 39.000 0.018 0.000 1.060 121 F HN -0.440 nan 8.300 nan 0.000 0.535 122 T N 3.743 118.356 114.554 0.100 0.000 2.778 122 T HA 0.004 4.358 4.350 0.006 0.000 0.282 122 T C -2.323 172.358 174.700 -0.033 0.000 0.983 122 T CA -0.583 61.556 62.100 0.065 0.000 1.193 122 T CB 0.136 69.084 68.868 0.133 0.000 0.938 122 T HN -0.094 nan 8.240 nan 0.000 0.523 123 P HA 0.248 nan 4.420 nan 0.000 0.276 123 P C 0.369 177.528 177.300 -0.234 0.000 1.230 123 P CA -0.283 62.635 63.100 -0.303 0.000 0.776 123 P CB 0.696 32.015 31.700 -0.636 0.000 0.888 124 L N 0.901 121.940 121.223 -0.307 0.000 2.470 124 L HA 0.158 4.502 4.340 0.006 0.000 0.219 124 L C 1.165 177.989 176.870 -0.077 0.000 1.071 124 L CA 0.583 55.258 54.840 -0.276 0.000 0.850 124 L CB 0.051 41.758 42.059 -0.586 0.000 1.040 124 L HN 0.473 nan 8.230 nan 0.000 0.475 125 S N -2.674 113.022 115.700 -0.006 0.000 2.776 125 S HA 0.267 4.741 4.470 0.006 0.000 0.292 125 S C -0.197 174.428 174.600 0.042 0.000 1.187 125 S CA -0.631 57.612 58.200 0.071 0.000 0.834 125 S CB 1.294 64.570 63.200 0.126 0.000 1.199 125 S HN -0.075 nan 8.310 nan 0.000 0.514 126 D N 0.995 121.433 120.400 0.062 0.000 2.347 126 D HA 0.101 4.745 4.640 0.006 0.000 0.215 126 D C 1.513 177.821 176.300 0.013 0.000 0.976 126 D CA 1.729 55.750 54.000 0.036 0.000 0.884 126 D CB -0.073 40.754 40.800 0.046 0.000 0.915 126 D HN 0.746 nan 8.370 nan 0.000 0.526 127 T N -3.091 111.491 114.554 0.047 0.000 3.040 127 T HA 0.202 4.556 4.350 0.006 0.000 0.266 127 T C -0.032 174.750 174.700 0.136 0.000 1.005 127 T CA -0.635 61.499 62.100 0.056 0.000 0.906 127 T CB -0.070 68.820 68.868 0.038 0.000 1.082 127 T HN -0.057 nan 8.240 nan 0.000 0.531 128 F N 2.969 122.875 119.950 -0.072 0.000 2.557 128 F HA 0.634 5.165 4.527 0.007 0.000 0.316 128 F C -0.528 175.214 175.800 -0.095 0.000 1.141 128 F CA -0.961 56.997 58.000 -0.071 0.000 0.922 128 F CB 1.889 40.844 39.000 -0.074 0.000 1.194 128 F HN 0.191 nan 8.300 nan 0.000 0.443 129 T N 1.967 116.316 114.554 -0.341 0.000 2.950 129 T HA 0.354 4.708 4.350 0.006 0.000 0.288 129 T C 0.720 175.060 174.700 -0.599 0.000 1.035 129 T CA -0.402 61.463 62.100 -0.393 0.000 1.028 129 T CB 1.128 69.940 68.868 -0.093 0.000 1.109 129 T HN 0.480 nan 8.240 nan 0.000 0.514 130 F N 1.354 120.993 119.950 -0.518 0.000 2.161 130 F HA 0.036 4.567 4.527 0.006 0.000 0.300 130 F C 2.773 178.247 175.800 -0.544 0.000 1.089 130 F CA 1.560 59.279 58.000 -0.468 0.000 1.282 130 F CB -1.004 37.804 39.000 -0.320 0.000 1.010 130 F HN 0.824 nan 8.300 nan 0.000 0.485 131 A N -0.265 122.251 122.820 -0.507 0.000 1.940 131 A HA -0.220 4.104 4.320 0.006 0.000 0.219 131 A C 2.058 179.478 177.584 -0.273 0.000 1.176 131 A CA 2.066 53.606 52.037 -0.827 0.000 0.631 131 A CB -0.851 17.635 19.000 -0.856 0.000 0.814 131 A HN 0.366 nan 8.150 nan 0.000 0.446 132 D N -1.704 118.640 120.400 -0.092 0.000 2.144 132 D HA -0.167 4.477 4.640 0.006 0.000 0.199 132 D C 1.594 177.996 176.300 0.170 0.000 0.984 132 D CA 1.281 55.338 54.000 0.094 0.000 0.834 132 D CB -0.359 40.593 40.800 0.252 0.000 0.955 132 D HN 0.789 nan 8.370 nan 0.000 0.465 133 W N 1.636 122.933 121.300 -0.004 0.000 2.409 133 W HA -0.128 4.536 4.660 0.006 0.000 0.299 133 W C 2.042 178.540 176.519 -0.033 0.000 1.203 133 W CA 0.786 58.176 57.345 0.074 0.000 1.298 133 W CB -0.339 29.125 29.460 0.008 0.000 1.127 133 W HN -0.270 nan 8.180 nan 0.000 0.528 134 V N 0.495 120.281 119.914 -0.213 0.000 2.407 134 V HA -0.317 3.807 4.120 0.006 0.000 0.248 134 V C 2.200 178.132 176.094 -0.269 0.000 1.055 134 V CA 2.431 64.465 62.300 -0.445 0.000 1.049 134 V CB -1.391 30.088 31.823 -0.574 0.000 0.662 134 V HN 0.194 nan 8.190 nan 0.000 0.455 135 T N -0.822 113.658 114.554 -0.123 0.000 2.777 135 T HA -0.252 4.102 4.350 0.006 0.000 0.266 135 T C 1.907 176.552 174.700 -0.091 0.000 1.040 135 T CA 1.643 63.719 62.100 -0.040 0.000 1.141 135 T CB -0.237 68.658 68.868 0.045 0.000 0.868 135 T HN 0.497 nan 8.240 nan 0.000 0.444 136 Q N 0.504 120.234 119.800 -0.118 0.000 2.096 136 Q HA -0.168 4.176 4.340 0.006 0.000 0.204 136 Q C 1.952 177.823 176.000 -0.216 0.000 0.982 136 Q CA 1.266 56.993 55.803 -0.127 0.000 0.850 136 Q CB 0.016 28.704 28.738 -0.083 0.000 0.901 136 Q HN 0.416 nan 8.270 nan 0.000 0.422 137 E N 0.004 119.968 120.200 -0.394 0.000 2.435 137 E HA -0.071 4.283 4.350 0.006 0.000 0.195 137 E C 0.075 176.522 176.600 -0.255 0.000 1.029 137 E CA 0.209 56.369 56.400 -0.400 0.000 0.865 137 E CB 0.330 29.610 29.700 -0.699 0.000 0.833 137 E HN 0.322 nan 8.360 nan 0.000 0.510 138 Q N -0.290 119.393 119.800 -0.195 0.000 2.468 138 Q HA -0.204 4.140 4.340 0.006 0.000 0.289 138 Q C -0.361 175.565 176.000 -0.123 0.000 1.299 138 Q CA 0.578 56.308 55.803 -0.122 0.000 0.838 138 Q CB -2.392 26.290 28.738 -0.093 0.000 1.195 138 Q HN 0.341 nan 8.270 nan 0.000 0.456 139 L N 2.195 123.331 121.223 -0.144 0.000 2.367 139 L HA 0.247 4.591 4.340 0.006 0.000 0.275 139 L C -1.295 175.568 176.870 -0.012 0.000 1.129 139 L CA -1.518 53.263 54.840 -0.098 0.000 0.839 139 L CB 0.171 42.190 42.059 -0.066 0.000 1.133 139 L HN -0.073 nan 8.230 nan 0.000 0.453 140 P HA 0.092 nan 4.420 nan 0.000 0.271 140 P C -0.830 176.581 177.300 0.185 0.000 1.216 140 P CA -0.177 62.962 63.100 0.065 0.000 0.776 140 P CB 1.291 33.020 31.700 0.048 0.000 0.881 141 V N 4.622 124.645 119.914 0.182 0.000 2.459 141 V HA 0.380 4.504 4.120 0.006 0.000 0.295 141 V C 0.576 176.768 176.094 0.163 0.000 1.029 141 V CA -0.666 61.772 62.300 0.230 0.000 0.874 141 V CB 1.536 33.464 31.823 0.174 0.000 0.985 141 V HN 0.405 nan 8.190 nan 0.000 0.438 142 I N 5.106 125.766 120.570 0.150 0.000 2.354 142 I HA 0.371 4.545 4.170 0.006 0.000 0.292 142 I C -0.670 175.497 176.117 0.084 0.000 0.989 142 I CA -0.647 60.711 61.300 0.095 0.000 1.188 142 I CB 1.738 39.767 38.000 0.049 0.000 1.342 142 I HN 0.426 nan 8.210 nan 0.000 0.457 143 L N 8.802 130.089 121.223 0.107 0.000 2.264 143 L HA 0.452 4.796 4.340 0.006 0.000 0.289 143 L C -0.572 176.388 176.870 0.150 0.000 1.044 143 L CA -0.188 54.710 54.840 0.096 0.000 0.807 143 L CB 1.294 43.383 42.059 0.051 0.000 1.192 143 L HN 0.281 nan 8.230 nan 0.000 0.425 144 V N 6.290 126.267 119.914 0.106 0.000 2.406 144 V HA 0.352 4.476 4.120 0.006 0.000 0.272 144 V C -0.083 176.096 176.094 0.142 0.000 1.043 144 V CA -0.578 61.800 62.300 0.130 0.000 0.915 144 V CB 1.366 33.232 31.823 0.072 0.000 0.988 144 V HN 0.537 nan 8.190 nan 0.000 0.466 145 V N 4.462 124.505 119.914 0.216 0.000 2.328 145 V HA 0.521 4.645 4.120 0.006 0.000 0.278 145 V C 0.880 177.081 176.094 0.178 0.000 1.021 145 V CA -0.453 61.959 62.300 0.188 0.000 0.838 145 V CB 1.451 33.401 31.823 0.212 0.000 0.999 145 V HN 0.952 nan 8.190 nan 0.000 0.447 146 G N 4.033 112.912 108.800 0.132 0.000 2.358 146 G HA2 0.408 4.372 3.960 0.006 0.000 0.273 146 G HA3 0.408 4.372 3.960 0.006 0.000 0.273 146 G C -0.269 174.699 174.900 0.114 0.000 1.215 146 G CA -0.226 44.944 45.100 0.116 0.000 0.910 146 G HN 0.560 nan 8.290 nan 0.000 0.467 147 V N 3.912 123.897 119.914 0.119 0.000 2.405 147 V HA 0.404 4.528 4.120 0.006 0.000 0.264 147 V C 0.383 176.472 176.094 -0.009 0.000 1.048 147 V CA 0.122 62.478 62.300 0.093 0.000 0.966 147 V CB -0.381 31.530 31.823 0.146 0.000 1.015 147 V HN 1.003 nan 8.190 nan 0.000 0.477 148 K N 3.780 124.127 120.400 -0.088 0.000 2.615 148 K HA 0.628 4.952 4.320 0.006 0.000 0.291 148 K C -1.274 175.181 176.600 -0.242 0.000 1.017 148 K CA -1.213 54.975 56.287 -0.164 0.000 0.882 148 K CB 1.425 33.893 32.500 -0.054 0.000 1.522 148 K HN 0.265 nan 8.250 nan 0.000 0.412 149 L N 1.357 122.434 121.223 -0.245 0.000 2.499 149 L HA 0.334 4.678 4.340 0.006 0.000 0.273 149 L C 1.052 177.905 176.870 -0.029 0.000 1.195 149 L CA 2.360 57.115 54.840 -0.141 0.000 0.882 149 L CB 0.216 42.214 42.059 -0.102 0.000 1.133 149 L HN 1.018 nan 8.230 nan 0.000 0.483 150 G N 2.152 110.972 108.800 0.034 0.000 2.213 150 G HA2 -0.338 3.626 3.960 0.006 0.000 0.226 150 G HA3 -0.338 3.626 3.960 0.006 0.000 0.226 150 G C 1.008 175.808 174.900 -0.166 0.000 0.992 150 G CA 0.496 45.531 45.100 -0.109 0.000 0.632 150 G HN 1.208 nan 8.290 nan 0.000 0.511 151 C N 0.363 119.679 119.300 0.026 0.000 2.448 151 C HA 0.478 4.942 4.460 0.006 0.000 0.280 151 C C 2.552 177.556 174.990 0.023 0.000 1.398 151 C CA 0.948 60.001 59.018 0.058 0.000 1.774 151 C CB -1.319 26.493 27.740 0.120 0.000 1.888 151 C HN 0.504 nan 8.230 nan 0.000 0.519 152 I N 2.310 122.890 120.570 0.016 0.000 2.179 152 I HA -0.160 4.014 4.170 0.006 0.000 0.242 152 I C 2.780 178.838 176.117 -0.097 0.000 1.088 152 I CA 2.211 63.453 61.300 -0.097 0.000 1.357 152 I CB -0.696 37.194 38.000 -0.183 0.000 1.051 152 I HN 0.437 nan 8.210 nan 0.000 0.409 153 N N 0.785 119.425 118.700 -0.101 0.000 2.058 153 N HA -0.230 4.514 4.740 0.006 0.000 0.191 153 N C 1.922 177.435 175.510 0.005 0.000 1.037 153 N CA 1.873 54.875 53.050 -0.079 0.000 0.848 153 N CB -0.297 38.117 38.487 -0.122 0.000 1.021 153 N HN 0.416 nan 8.380 nan 0.000 0.422 154 H N -1.108 117.956 119.070 -0.010 0.000 2.387 154 H HA 0.059 4.618 4.556 0.006 0.000 0.299 154 H C 1.848 177.146 175.328 -0.049 0.000 1.090 154 H CA 0.820 56.863 56.048 -0.008 0.000 1.332 154 H CB 0.043 29.814 29.762 0.015 0.000 1.386 154 H HN 0.405 nan 8.280 nan 0.000 0.516 155 A N 0.908 123.741 122.820 0.021 0.000 1.930 155 A HA -0.131 4.192 4.320 0.006 0.000 0.217 155 A C 2.312 179.814 177.584 -0.136 0.000 1.175 155 A CA 1.087 53.066 52.037 -0.097 0.000 0.627 155 A CB -0.253 18.619 19.000 -0.214 0.000 0.815 155 A HN 0.247 nan 8.150 nan 0.000 0.443 156 M N -0.658 118.873 119.600 -0.116 0.000 2.254 156 M HA -0.003 4.481 4.480 0.006 0.000 0.265 156 M C 2.122 178.368 176.300 -0.091 0.000 1.066 156 M CA 1.019 56.246 55.300 -0.121 0.000 1.123 156 M CB -0.849 31.687 32.600 -0.106 0.000 1.388 156 M HN 0.406 nan 8.290 nan 0.000 0.425 157 L N -0.538 120.665 121.223 -0.033 0.000 1.994 157 L HA -0.223 4.121 4.340 0.006 0.000 0.208 157 L C 2.472 179.301 176.870 -0.067 0.000 1.071 157 L CA 1.518 56.357 54.840 -0.001 0.000 0.745 157 L CB -1.104 40.999 42.059 0.074 0.000 0.892 157 L HN 0.278 nan 8.230 nan 0.000 0.431 158 T N -0.206 114.288 114.554 -0.100 0.000 2.708 158 T HA -0.169 4.185 4.350 0.006 0.000 0.266 158 T C 2.022 176.516 174.700 -0.344 0.000 1.037 158 T CA 1.248 63.211 62.100 -0.228 0.000 1.146 158 T CB -0.361 68.409 68.868 -0.162 0.000 0.865 158 T HN 0.436 nan 8.240 nan 0.000 0.435 159 A N 1.582 124.244 122.820 -0.264 0.000 1.892 159 A HA -0.240 4.084 4.320 0.006 0.000 0.218 159 A C 2.316 179.716 177.584 -0.307 0.000 1.188 159 A CA 1.798 53.671 52.037 -0.274 0.000 0.631 159 A CB -0.742 18.123 19.000 -0.225 0.000 0.822 159 A HN 0.555 nan 8.150 nan 0.000 0.447 160 Q N -0.840 118.790 119.800 -0.284 0.000 2.119 160 Q HA -0.083 4.261 4.340 0.006 0.000 0.201 160 Q C 2.188 177.885 176.000 -0.504 0.000 0.972 160 Q CA 1.459 57.021 55.803 -0.403 0.000 0.847 160 Q CB -0.272 28.309 28.738 -0.262 0.000 0.903 160 Q HN 0.506 nan 8.270 nan 0.000 0.433 161 V N 1.073 120.829 119.914 -0.262 0.000 2.358 161 V HA -0.247 3.877 4.120 0.006 0.000 0.246 161 V C 2.113 178.055 176.094 -0.254 0.000 1.047 161 V CA 1.433 63.663 62.300 -0.117 0.000 1.035 161 V CB -0.357 31.404 31.823 -0.103 0.000 0.658 161 V HN 0.336 nan 8.190 nan 0.000 0.452 162 I N -0.442 119.813 120.570 -0.525 0.000 2.226 162 I HA -0.307 3.867 4.170 0.006 0.000 0.245 162 I C 2.629 178.598 176.117 -0.246 0.000 1.100 162 I CA 1.624 62.606 61.300 -0.530 0.000 1.374 162 I CB -0.329 37.255 38.000 -0.693 0.000 1.057 162 I HN 0.375 nan 8.210 nan 0.000 0.413 163 Q N -0.366 119.281 119.800 -0.255 0.000 2.123 163 Q HA -0.192 4.152 4.340 0.006 0.000 0.199 163 Q C 2.077 178.028 176.000 -0.081 0.000 0.966 163 Q CA 1.348 57.046 55.803 -0.175 0.000 0.845 163 Q CB -0.202 28.402 28.738 -0.224 0.000 0.907 163 Q HN 0.649 nan 8.270 nan 0.000 0.439 164 H N -0.184 118.863 119.070 -0.039 0.000 2.421 164 H HA -0.051 4.509 4.556 0.006 0.000 0.298 164 H C 1.705 177.050 175.328 0.028 0.000 1.087 164 H CA 0.648 56.698 56.048 0.003 0.000 1.330 164 H CB 0.134 29.910 29.762 0.025 0.000 1.388 164 H HN 0.262 nan 8.280 nan 0.000 0.526 165 A N 0.414 123.319 122.820 0.142 0.000 2.235 165 A HA 0.226 4.550 4.320 0.006 0.000 0.208 165 A C 1.901 179.534 177.584 0.082 0.000 1.172 165 A CA 0.769 52.886 52.037 0.135 0.000 0.786 165 A CB -0.542 18.571 19.000 0.188 0.000 0.804 165 A HN 0.560 nan 8.150 nan 0.000 0.479 166 G N -1.230 107.601 108.800 0.052 0.000 2.160 166 G HA2 -0.221 3.743 3.960 0.006 0.000 0.251 166 G HA3 -0.221 3.743 3.960 0.006 0.000 0.251 166 G C 0.026 174.933 174.900 0.012 0.000 1.008 166 G CA 0.491 45.608 45.100 0.029 0.000 0.724 166 G HN 0.458 nan 8.290 nan 0.000 0.514 167 L N 0.278 121.501 121.223 0.001 0.000 2.375 167 L HA 0.542 4.886 4.340 0.006 0.000 0.268 167 L C 0.806 177.660 176.870 -0.026 0.000 1.058 167 L CA -0.816 54.021 54.840 -0.006 0.000 0.803 167 L CB 1.436 43.501 42.059 0.011 0.000 1.212 167 L HN 0.081 nan 8.230 nan 0.000 0.451 168 T N 2.889 117.437 114.554 -0.010 0.000 2.761 168 T HA 0.231 4.584 4.350 0.006 0.000 0.296 168 T C -0.177 174.525 174.700 0.003 0.000 0.934 168 T CA -0.289 61.810 62.100 -0.001 0.000 1.091 168 T CB 0.642 69.522 68.868 0.020 0.000 0.896 168 T HN 0.173 nan 8.240 nan 0.000 0.515 169 L N 4.418 125.631 121.223 -0.017 0.000 2.312 169 L HA 0.483 4.827 4.340 0.006 0.000 0.287 169 L C 1.225 178.122 176.870 0.047 0.000 1.091 169 L CA -0.083 54.752 54.840 -0.007 0.000 0.846 169 L CB -0.208 41.819 42.059 -0.054 0.000 1.219 169 L HN 0.769 nan 8.230 nan 0.000 0.439 170 A N 3.674 126.547 122.820 0.087 0.000 2.014 170 A HA 0.501 4.825 4.320 0.006 0.000 0.218 170 A C 1.061 178.698 177.584 0.088 0.000 1.163 170 A CA 1.120 53.223 52.037 0.109 0.000 0.652 170 A CB -0.519 18.593 19.000 0.186 0.000 0.808 170 A HN 0.894 nan 8.150 nan 0.000 0.449 171 G N -2.897 105.965 108.800 0.103 0.000 2.320 171 G HA2 0.432 4.396 3.960 0.006 0.000 0.296 171 G HA3 0.432 4.396 3.960 0.006 0.000 0.296 171 G C -1.302 173.732 174.900 0.224 0.000 1.306 171 G CA -0.213 44.965 45.100 0.130 0.000 0.836 171 G HN 0.901 nan 8.290 nan 0.000 0.517 172 W N -0.496 120.796 121.300 -0.013 0.000 3.083 172 W HA 0.771 5.434 4.660 0.005 0.000 0.333 172 W C -1.914 174.604 176.519 -0.001 0.000 1.217 172 W CA -1.435 55.904 57.345 -0.011 0.000 1.170 172 W CB 1.167 30.619 29.460 -0.014 0.000 1.437 172 W HN 0.598 nan 8.180 nan 0.000 0.557 173 V N 2.401 122.406 119.914 0.150 0.000 2.540 173 V HA 0.625 4.749 4.120 0.006 0.000 0.302 173 V C 0.157 176.312 176.094 0.100 0.000 1.035 173 V CA -0.813 61.459 62.300 -0.046 0.000 0.873 173 V CB 1.088 32.916 31.823 0.009 0.000 0.992 173 V HN 0.741 nan 8.190 nan 0.000 0.428 174 A N 3.827 126.599 122.820 -0.081 0.000 2.276 174 A HA 0.678 5.001 4.320 0.006 0.000 0.300 174 A C -0.163 177.471 177.584 0.084 0.000 1.235 174 A CA -0.235 51.881 52.037 0.131 0.000 0.867 174 A CB 0.101 19.145 19.000 0.073 0.000 1.137 174 A HN 0.767 nan 8.150 nan 0.000 0.527 175 N N 1.939 120.714 118.700 0.126 0.000 2.407 175 N HA 0.315 5.059 4.740 0.006 0.000 0.277 175 N C -1.673 173.902 175.510 0.108 0.000 0.995 175 N CA -0.527 52.574 53.050 0.085 0.000 0.903 175 N CB 1.342 39.877 38.487 0.080 0.000 1.218 175 N HN 0.468 nan 8.380 nan 0.000 0.487 176 D N 3.034 123.492 120.400 0.096 0.000 2.422 176 D HA 0.061 4.705 4.640 0.006 0.000 0.227 176 D C 1.515 177.918 176.300 0.173 0.000 1.190 176 D CA -0.174 53.903 54.000 0.128 0.000 0.905 176 D CB 0.901 41.763 40.800 0.103 0.000 1.034 176 D HN 0.433 nan 8.370 nan 0.000 0.507 177 V N 0.649 120.648 119.914 0.142 0.000 2.871 177 V HA 0.014 4.138 4.120 0.006 0.000 0.256 177 V C 0.958 177.148 176.094 0.160 0.000 1.082 177 V CA 0.717 63.117 62.300 0.167 0.000 1.105 177 V CB -0.776 31.108 31.823 0.102 0.000 0.713 177 V HN 0.436 nan 8.190 nan 0.000 0.473 178 T N -2.856 111.702 114.554 0.006 0.000 2.942 178 T HA 0.671 5.025 4.350 0.006 0.000 0.289 178 T C -2.918 171.471 174.700 -0.519 0.000 1.044 178 T CA -2.306 59.639 62.100 -0.258 0.000 1.023 178 T CB 1.576 70.324 68.868 -0.200 0.000 1.123 178 T HN 0.103 nan 8.240 nan 0.000 0.512 179 P HA 0.184 nan 4.420 nan 0.000 0.269 179 P C -2.425 174.647 177.300 -0.380 0.000 1.205 179 P CA -0.737 61.856 63.100 -0.846 0.000 0.780 179 P CB -0.882 30.221 31.700 -0.996 0.000 0.858 180 P HA 0.102 nan 4.420 nan 0.000 0.260 180 P C 0.179 177.382 177.300 -0.161 0.000 1.172 180 P CA 0.930 63.907 63.100 -0.205 0.000 0.760 180 P CB 0.143 31.750 31.700 -0.154 0.000 0.773 181 G N 1.988 110.718 108.800 -0.115 0.000 2.600 181 G HA2 0.278 4.242 3.960 0.006 0.000 0.303 181 G HA3 0.278 4.242 3.960 0.006 0.000 0.303 181 G C 0.564 175.453 174.900 -0.019 0.000 1.253 181 G CA -0.650 44.404 45.100 -0.078 0.000 0.974 181 G HN 0.376 nan 8.290 nan 0.000 0.483 182 K N -0.628 119.762 120.400 -0.018 0.000 2.044 182 K HA -0.083 4.241 4.320 0.006 0.000 0.210 182 K C 1.099 177.728 176.600 0.048 0.000 1.049 182 K CA 1.024 57.316 56.287 0.010 0.000 0.927 182 K CB 0.045 32.545 32.500 0.000 0.000 0.713 182 K HN 0.206 nan 8.250 nan 0.000 0.443 183 R N 0.043 120.580 120.500 0.061 0.000 2.831 183 R HA 0.041 4.385 4.340 0.006 0.000 0.337 183 R C 1.040 177.446 176.300 0.178 0.000 1.200 183 R CA -0.008 56.167 56.100 0.125 0.000 1.088 183 R CB -0.286 30.119 30.300 0.174 0.000 1.397 183 R HN 0.424 nan 8.270 nan 0.000 0.581 184 H N 0.812 119.914 119.070 0.053 0.000 2.321 184 H HA -0.062 4.498 4.556 0.007 0.000 0.300 184 H C 1.399 176.799 175.328 0.120 0.000 1.087 184 H CA 1.957 58.045 56.048 0.068 0.000 1.319 184 H CB 0.572 30.347 29.762 0.021 0.000 1.379 184 H HN 0.248 nan 8.280 nan 0.000 0.501 185 A N 0.909 123.802 122.820 0.120 0.000 1.902 185 A HA -0.180 4.144 4.320 0.006 0.000 0.217 185 A C 2.309 179.913 177.584 0.033 0.000 1.181 185 A CA 1.832 53.907 52.037 0.064 0.000 0.623 185 A CB -0.359 18.694 19.000 0.088 0.000 0.818 185 A HN 0.517 nan 8.150 nan 0.000 0.443 186 E N -1.380 118.857 120.200 0.063 0.000 2.106 186 E HA -0.124 4.230 4.350 0.006 0.000 0.192 186 E C 1.701 178.292 176.600 -0.015 0.000 0.984 186 E CA 1.190 57.608 56.400 0.030 0.000 0.806 186 E CB -0.391 29.335 29.700 0.044 0.000 0.750 186 E HN 0.737 nan 8.360 nan 0.000 0.458 187 Y N 0.084 120.343 120.300 -0.067 0.000 2.145 187 Y HA -0.194 4.362 4.550 0.009 0.000 0.286 187 Y C 2.160 178.015 175.900 -0.075 0.000 1.145 187 Y CA 1.230 59.283 58.100 -0.079 0.000 1.148 187 Y CB -0.078 38.327 38.460 -0.092 0.000 0.981 187 Y HN 0.058 nan 8.280 nan 0.000 0.507 188 M N -0.957 118.653 119.600 0.017 0.000 2.159 188 M HA -0.196 4.288 4.480 0.006 0.000 0.263 188 M C 2.002 178.347 176.300 0.074 0.000 1.063 188 M CA 1.727 57.054 55.300 0.046 0.000 1.110 188 M CB -1.467 31.101 32.600 -0.053 0.000 1.374 188 M HN 0.203 nan 8.290 nan 0.000 0.411 189 T N 0.298 114.865 114.554 0.021 0.000 2.777 189 T HA -0.097 4.257 4.350 0.006 0.000 0.266 189 T C 1.837 176.528 174.700 -0.016 0.000 1.040 189 T CA 1.916 64.025 62.100 0.016 0.000 1.141 189 T CB -0.340 68.527 68.868 -0.001 0.000 0.868 189 T HN 0.392 nan 8.240 nan 0.000 0.444 190 T N 2.563 117.067 114.554 -0.083 0.000 2.708 190 T HA 0.029 4.383 4.350 0.006 0.000 0.266 190 T C 2.006 176.623 174.700 -0.138 0.000 1.037 190 T CA 0.909 62.924 62.100 -0.140 0.000 1.146 190 T CB -0.504 68.206 68.868 -0.264 0.000 0.865 190 T HN 0.225 nan 8.240 nan 0.000 0.435 191 L N 0.685 121.827 121.223 -0.135 0.000 2.046 191 L HA -0.129 4.215 4.340 0.006 0.000 0.208 191 L C 2.925 179.708 176.870 -0.146 0.000 1.077 191 L CA 1.228 55.925 54.840 -0.237 0.000 0.747 191 L CB -1.010 40.901 42.059 -0.248 0.000 0.896 191 L HN 0.289 nan 8.230 nan 0.000 0.432 192 T N -1.036 113.609 114.554 0.152 0.000 2.746 192 T HA -0.222 4.132 4.350 0.006 0.000 0.267 192 T C 1.991 176.749 174.700 0.097 0.000 1.039 192 T CA 1.327 63.593 62.100 0.277 0.000 1.142 192 T CB -0.190 68.823 68.868 0.241 0.000 0.866 192 T HN 0.274 nan 8.240 nan 0.000 0.444 193 R N 0.534 121.044 120.500 0.017 0.000 2.081 193 R HA 0.039 4.383 4.340 0.006 0.000 0.235 193 R C 2.344 178.613 176.300 -0.052 0.000 1.131 193 R CA 1.387 57.478 56.100 -0.015 0.000 0.960 193 R CB -0.190 30.090 30.300 -0.033 0.000 0.856 193 R HN 0.365 nan 8.270 nan 0.000 0.436 194 M N 0.099 119.636 119.600 -0.106 0.000 2.334 194 M HA 0.088 4.572 4.480 0.006 0.000 0.266 194 M C 0.424 176.619 176.300 -0.175 0.000 1.082 194 M CA 0.604 55.821 55.300 -0.139 0.000 1.141 194 M CB 0.343 32.842 32.600 -0.169 0.000 1.380 194 M HN 0.031 nan 8.290 nan 0.000 0.440 195 I N 3.167 123.587 120.570 -0.250 0.000 2.396 195 I HA 0.097 4.270 4.170 0.006 0.000 0.289 195 I C -1.667 174.378 176.117 -0.120 0.000 1.056 195 I CA -1.629 59.496 61.300 -0.293 0.000 1.365 195 I CB 0.697 38.286 38.000 -0.685 0.000 1.407 195 I HN -0.073 nan 8.210 nan 0.000 0.509 196 P HA 0.290 nan 4.420 nan 0.000 0.218 196 P C -0.749 176.559 177.300 0.014 0.000 1.793 196 P CA 0.082 63.163 63.100 -0.031 0.000 0.941 196 P CB 0.155 31.822 31.700 -0.055 0.000 1.919 197 A N 1.804 124.675 122.820 0.085 0.000 2.604 197 A HA 0.675 4.999 4.320 0.006 0.000 0.295 197 A C -3.031 174.696 177.584 0.238 0.000 1.067 197 A CA -1.548 50.574 52.037 0.140 0.000 0.683 197 A CB 1.056 20.148 19.000 0.153 0.000 1.281 197 A HN 0.004 nan 8.150 nan 0.000 0.407 198 P HA 0.262 nan 4.420 nan 0.000 0.268 198 P C -0.447 176.845 177.300 -0.013 0.000 1.204 198 P CA -0.091 63.064 63.100 0.092 0.000 0.768 198 P CB 0.591 32.310 31.700 0.032 0.000 0.842 199 L N 4.428 125.530 121.223 -0.202 0.000 2.433 199 L HA 0.058 4.402 4.340 0.006 0.000 0.275 199 L C 0.975 177.601 176.870 -0.407 0.000 1.128 199 L CA 0.343 54.743 54.840 -0.734 0.000 0.875 199 L CB -0.497 41.152 42.059 -0.683 0.000 1.171 199 L HN 0.306 nan 8.230 nan 0.000 0.463 200 L N 5.235 126.232 121.223 -0.376 0.000 2.492 200 L HA 0.395 4.739 4.340 0.006 0.000 0.223 200 L C 1.081 177.844 176.870 -0.178 0.000 1.132 200 L CA 0.421 55.141 54.840 -0.200 0.000 0.850 200 L CB -0.880 41.097 42.059 -0.136 0.000 0.966 200 L HN 0.900 nan 8.230 nan 0.000 0.454 201 G N 0.137 108.790 108.800 -0.246 0.000 2.350 201 G HA2 0.101 4.065 3.960 0.006 0.000 0.304 201 G HA3 0.101 4.065 3.960 0.006 0.000 0.304 201 G C -1.860 172.946 174.900 -0.157 0.000 1.421 201 G CA -0.747 44.271 45.100 -0.137 0.000 0.934 201 G HN -0.044 nan 8.290 nan 0.000 0.632 202 E N -0.257 119.898 120.200 -0.075 0.000 2.218 202 E HA 0.594 4.947 4.350 0.006 0.000 0.263 202 E C -0.789 175.724 176.600 -0.145 0.000 0.879 202 E CA -0.825 55.525 56.400 -0.085 0.000 0.762 202 E CB 1.397 31.068 29.700 -0.049 0.000 1.166 202 E HN 0.447 nan 8.360 nan 0.000 0.415 203 I N 7.076 127.557 120.570 -0.148 0.000 2.342 203 I HA 0.297 4.471 4.170 0.006 0.000 0.291 203 I C -1.943 174.010 176.117 -0.272 0.000 1.010 203 I CA -2.081 59.040 61.300 -0.297 0.000 1.308 203 I CB 1.178 39.115 38.000 -0.105 0.000 1.400 203 I HN 0.417 nan 8.210 nan 0.000 0.488 204 P HA -0.081 nan 4.420 nan 0.000 0.274 204 P C -0.917 176.336 177.300 -0.078 0.000 1.256 204 P CA -0.485 62.482 63.100 -0.221 0.000 0.795 204 P CB 0.481 32.008 31.700 -0.288 0.000 1.038 205 W N 2.974 124.196 121.300 -0.130 0.000 2.469 205 W HA 0.283 4.944 4.660 0.001 0.000 0.321 205 W C -1.118 175.360 176.519 -0.068 0.000 1.415 205 W CA 0.159 57.455 57.345 -0.083 0.000 1.308 205 W CB -0.471 28.944 29.460 -0.075 0.000 1.368 205 W HN 0.116 nan 8.180 nan 0.000 0.546 206 L N 8.743 129.624 121.223 -0.570 0.000 2.337 206 L HA 0.352 4.695 4.340 0.006 0.000 0.269 206 L C 1.383 177.815 176.870 -0.731 0.000 1.018 206 L CA -0.401 54.102 54.840 -0.561 0.000 0.876 206 L CB 0.631 42.534 42.059 -0.259 0.000 1.236 206 L HN 0.754 nan 8.230 nan 0.000 0.436 207 A N 2.325 124.471 122.820 -1.124 0.000 1.881 207 A HA -0.205 4.119 4.320 0.006 0.000 0.219 207 A C 1.110 178.493 177.584 -0.336 0.000 1.215 207 A CA 1.489 53.047 52.037 -0.798 0.000 0.648 207 A CB -0.180 18.374 19.000 -0.743 0.000 0.832 207 A HN 0.685 nan 8.150 nan 0.000 0.455 208 E N 0.317 120.365 120.200 -0.253 0.000 2.115 208 E HA 0.168 4.522 4.350 0.006 0.000 0.282 208 E C -0.688 175.847 176.600 -0.109 0.000 0.987 208 E CA -0.455 55.863 56.400 -0.136 0.000 0.797 208 E CB 0.136 29.774 29.700 -0.103 0.000 1.086 208 E HN 0.397 nan 8.360 nan 0.000 0.397 209 N N 4.477 123.133 118.700 -0.074 0.000 2.714 209 N HA -0.155 4.589 4.740 0.006 0.000 0.252 209 N C -1.916 173.566 175.510 -0.047 0.000 1.014 209 N CA 0.470 53.491 53.050 -0.048 0.000 0.735 209 N CB -0.390 38.077 38.487 -0.033 0.000 0.924 209 N HN 0.531 nan 8.380 nan 0.000 0.540 210 P HA -0.158 nan 4.420 nan 0.000 0.223 210 P C 1.067 178.359 177.300 -0.015 0.000 1.144 210 P CA 1.282 64.351 63.100 -0.051 0.000 0.783 210 P CB 0.252 31.909 31.700 -0.073 0.000 0.771 211 E N -0.256 119.941 120.200 -0.005 0.000 2.435 211 E HA -0.071 4.283 4.350 0.006 0.000 0.195 211 E C 1.137 177.743 176.600 0.010 0.000 1.029 211 E CA 0.669 57.075 56.400 0.010 0.000 0.865 211 E CB -1.324 28.385 29.700 0.016 0.000 0.833 211 E HN 0.236 nan 8.360 nan 0.000 0.510 212 N N 0.953 119.654 118.700 0.001 0.000 2.325 212 N HA 0.173 4.917 4.740 0.006 0.000 0.182 212 N C 0.274 175.782 175.510 -0.003 0.000 1.088 212 N CA 0.635 53.685 53.050 0.000 0.000 0.879 212 N CB 0.373 38.858 38.487 -0.004 0.000 0.983 212 N HN 0.243 nan 8.380 nan 0.000 0.471 213 A N 0.772 123.590 122.820 -0.003 0.000 2.406 213 A HA 0.548 4.872 4.320 0.006 0.000 0.243 213 A C 0.300 177.891 177.584 0.012 0.000 1.082 213 A CA -0.246 51.793 52.037 0.003 0.000 0.786 213 A CB 0.178 19.183 19.000 0.009 0.000 1.029 213 A HN 0.211 nan 8.150 nan 0.000 0.495 214 A N 1.509 124.332 122.820 0.005 0.000 2.391 214 A HA 0.498 4.822 4.320 0.006 0.000 0.316 214 A C 1.009 178.583 177.584 -0.017 0.000 1.381 214 A CA 0.251 52.277 52.037 -0.019 0.000 0.998 214 A CB -0.618 18.355 19.000 -0.044 0.000 1.147 214 A HN 1.334 nan 8.150 nan 0.000 0.545 215 T N -0.930 113.630 114.554 0.011 0.000 3.003 215 T HA 0.177 4.531 4.350 0.006 0.000 0.261 215 T C 1.703 176.396 174.700 -0.012 0.000 1.003 215 T CA 0.774 62.930 62.100 0.094 0.000 0.917 215 T CB 0.240 69.228 68.868 0.200 0.000 1.084 215 T HN 0.657 nan 8.240 nan 0.000 0.522 216 G N 3.372 112.126 108.800 -0.076 0.000 2.503 216 G HA2 -0.347 3.617 3.960 0.006 0.000 0.221 216 G HA3 -0.347 3.617 3.960 0.006 0.000 0.221 216 G C 1.493 176.300 174.900 -0.156 0.000 1.131 216 G CA 1.306 46.348 45.100 -0.097 0.000 0.756 216 G HN 0.762 nan 8.290 nan 0.000 0.572 217 K N -0.656 119.569 120.400 -0.292 0.000 2.280 217 K HA -0.058 4.266 4.320 0.006 0.000 0.202 217 K C 1.752 178.140 176.600 -0.354 0.000 1.047 217 K CA 1.245 57.316 56.287 -0.360 0.000 0.942 217 K CB -0.421 31.784 32.500 -0.493 0.000 0.739 217 K HN 0.384 nan 8.250 nan 0.000 0.457 218 Y N 1.123 121.398 120.300 -0.043 0.000 2.546 218 Y HA 0.190 4.744 4.550 0.007 0.000 0.287 218 Y C 0.428 176.292 175.900 -0.060 0.000 1.158 218 Y CA -0.535 57.538 58.100 -0.045 0.000 1.307 218 Y CB 0.181 38.618 38.460 -0.037 0.000 1.036 218 Y HN -0.005 nan 8.280 nan 0.000 0.532 219 I N 0.731 121.316 120.570 0.026 0.000 2.377 219 I HA 0.102 4.276 4.170 0.006 0.000 0.293 219 I C -0.007 176.086 176.117 -0.041 0.000 0.987 219 I CA -0.786 60.507 61.300 -0.013 0.000 1.185 219 I CB 1.225 39.210 38.000 -0.025 0.000 1.341 219 I HN 0.154 nan 8.210 nan 0.000 0.455 220 N N 5.452 124.126 118.700 -0.043 0.000 2.645 220 N HA 0.141 4.885 4.740 0.006 0.000 0.233 220 N C 0.813 176.302 175.510 -0.035 0.000 1.058 220 N CA -0.460 52.566 53.050 -0.040 0.000 0.942 220 N CB 0.787 39.251 38.487 -0.038 0.000 1.210 220 N HN 0.477 nan 8.380 nan 0.000 0.512 221 L N 3.965 125.168 121.223 -0.032 0.000 2.456 221 L HA 0.023 4.367 4.340 0.006 0.000 0.224 221 L C 2.272 179.158 176.870 0.026 0.000 1.148 221 L CA 0.953 55.786 54.840 -0.012 0.000 0.825 221 L CB -0.254 41.790 42.059 -0.026 0.000 0.937 221 L HN 0.661 nan 8.230 nan 0.000 0.450 222 A N -0.765 122.065 122.820 0.018 0.000 2.019 222 A HA -0.138 4.186 4.320 0.006 0.000 0.219 222 A C 2.009 179.613 177.584 0.033 0.000 1.164 222 A CA 1.477 53.533 52.037 0.032 0.000 0.644 222 A CB -0.653 18.356 19.000 0.015 0.000 0.805 222 A HN 0.463 nan 8.150 nan 0.000 0.449 223 L N -0.845 120.386 121.223 0.014 0.000 2.591 223 L HA 0.210 4.554 4.340 0.006 0.000 0.228 223 L C 0.843 177.727 176.870 0.023 0.000 1.133 223 L CA -0.236 54.612 54.840 0.013 0.000 0.880 223 L CB -0.407 41.645 42.059 -0.011 0.000 1.033 223 L HN 0.278 nan 8.230 nan 0.000 0.450 224 L N 0.000 121.240 121.223 0.028 0.000 2.949 224 L HA 0.000 4.344 4.340 0.006 0.000 0.249 224 L CA 0.000 54.859 54.840 0.031 0.000 0.813 224 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502