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 3pu3_1_A DATA FIRST_RESID 80 DATA SEQUENCE KPVQNGSQLF IKELRSRTFP SAEDVVARVP GSQLTLGYME EHGFTEPILV DATA SEQUENCE PKKDGLGLAV PAPTFYVSDV ENYVGPERSV DVTDVTKQKD CKMKLKEFVD DATA SEQUENCE YYYSTNRKRV LNVTNLEFSD TRMSSFVEPP DIVKKLSWVE NYWPDDALLA DATA SEQUENCE KPKVTKYCLI CVKDSYTDFH IDSGGASAWY HVLKGEKTFY LIRPASANIS DATA SEQUENCE LYERWRSASN HSEMFFADQV DKCYKCIVKQ GQTLFIPSGW IYATLTPVDC DATA SEQUENCE LAFAGHFLHS LSVEMQMRAY EVERRLKLGS LTQFPNFETA CWYMGKHLLE DATA SEQUENCE AFKGSHKSGK QLPPHLVQGA KILNGAFRSW TKKXXLAEHE DELPEHFKPS DATA SEQUENCE QLIKDLAKEI RLSEN 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 80 K HA 0.000 nan 4.320 nan 0.000 0.191 80 K C 0.000 176.610 176.600 0.016 0.000 0.988 80 K CA 0.000 56.292 56.287 0.008 0.000 0.838 80 K CB 0.000 32.502 32.500 0.003 0.000 1.064 81 P HA 0.573 nan 4.420 nan 0.000 0.247 81 P C -0.018 177.290 177.300 0.015 0.000 1.756 81 P CA -0.120 62.991 63.100 0.018 0.000 1.117 81 P CB 0.241 31.948 31.700 0.012 0.000 1.869 82 V N 2.199 122.128 119.914 0.025 0.000 2.863 82 V HA 0.339 4.461 4.120 0.004 0.000 0.307 82 V C 0.333 176.418 176.094 -0.016 0.000 1.061 82 V CA -1.062 61.251 62.300 0.021 0.000 1.024 82 V CB 0.972 32.831 31.823 0.061 0.000 1.049 82 V HN 0.485 nan 8.190 nan 0.000 0.471 83 Q N 2.219 121.986 119.800 -0.056 0.000 2.230 83 Q HA 0.319 4.661 4.340 0.004 0.000 0.253 83 Q C -0.679 175.116 176.000 -0.341 0.000 0.919 83 Q CA -0.840 54.879 55.803 -0.141 0.000 0.908 83 Q CB 0.863 29.537 28.738 -0.108 0.000 1.245 83 Q HN 0.891 nan 8.270 nan 0.000 0.437 84 N N 1.815 120.202 118.700 -0.521 0.000 2.411 84 N HA 0.122 4.864 4.740 0.004 0.000 0.265 84 N C 0.596 175.707 175.510 -0.666 0.000 1.266 84 N CA 1.428 53.823 53.050 -1.091 0.000 0.889 84 N CB 0.683 38.857 38.487 -0.521 0.000 1.069 84 N HN 0.917 nan 8.380 nan 0.000 0.476 85 G N 0.482 108.833 108.800 -0.749 0.000 2.194 85 G HA2 -0.292 3.670 3.960 0.004 0.000 0.236 85 G HA3 -0.292 3.670 3.960 0.004 0.000 0.236 85 G C 0.274 175.198 174.900 0.040 0.000 0.987 85 G CA 0.305 45.357 45.100 -0.080 0.000 0.635 85 G HN 0.864 nan 8.290 nan 0.000 0.520 86 S N -0.542 115.163 115.700 0.008 0.000 2.593 86 S HA 0.572 5.044 4.470 0.004 0.000 0.269 86 S C 1.592 176.252 174.600 0.100 0.000 1.334 86 S CA 1.160 59.392 58.200 0.053 0.000 1.015 86 S CB 1.423 64.640 63.200 0.028 0.000 0.912 86 S HN 1.770 nan 8.310 nan 0.000 0.541 87 Q N 1.271 121.107 119.800 0.060 0.000 2.135 87 Q HA -0.032 4.310 4.340 0.004 0.000 0.204 87 Q C 2.803 178.819 176.000 0.026 0.000 0.981 87 Q CA 2.698 58.526 55.803 0.042 0.000 0.856 87 Q CB -1.984 26.770 28.738 0.026 0.000 0.902 87 Q HN 1.503 nan 8.270 nan 0.000 0.425 88 L N -0.916 120.327 121.223 0.033 0.000 2.056 88 L HA 0.167 4.509 4.340 0.004 0.000 0.207 88 L C 2.673 179.545 176.870 0.002 0.000 1.078 88 L CA 2.339 57.186 54.840 0.012 0.000 0.749 88 L CB -1.508 40.562 42.059 0.018 0.000 0.901 88 L HN 0.723 nan 8.230 nan 0.000 0.433 89 F N 0.051 119.930 119.950 -0.118 0.000 2.075 89 F HA -0.183 4.347 4.527 0.004 0.000 0.297 89 F C 2.129 177.799 175.800 -0.216 0.000 1.113 89 F CA 2.172 60.060 58.000 -0.187 0.000 1.218 89 F CB -0.262 38.611 39.000 -0.212 0.000 0.984 89 F HN 0.162 nan 8.300 nan 0.000 0.472 90 I N 1.644 122.089 120.570 -0.208 0.000 2.118 90 I HA -0.302 3.870 4.170 0.004 0.000 0.241 90 I C 2.828 178.801 176.117 -0.241 0.000 1.070 90 I CA 2.514 63.651 61.300 -0.271 0.000 1.327 90 I CB -1.440 36.540 38.000 -0.034 0.000 1.034 90 I HN 0.252 nan 8.210 nan 0.000 0.405 91 K N 0.196 120.513 120.400 -0.140 0.000 2.034 91 K HA -0.268 4.055 4.320 0.004 0.000 0.214 91 K C 2.056 178.564 176.600 -0.154 0.000 1.051 91 K CA 2.279 58.501 56.287 -0.108 0.000 0.931 91 K CB -1.361 31.099 32.500 -0.066 0.000 0.715 91 K HN 0.580 nan 8.250 nan 0.000 0.446 92 E N -0.430 119.638 120.200 -0.221 0.000 2.106 92 E HA -0.072 4.280 4.350 0.004 0.000 0.192 92 E C 2.112 178.525 176.600 -0.311 0.000 0.984 92 E CA 0.937 57.191 56.400 -0.243 0.000 0.806 92 E CB -0.090 29.462 29.700 -0.246 0.000 0.750 92 E HN 0.368 nan 8.360 nan 0.000 0.458 93 L N 1.332 122.251 121.223 -0.506 0.000 2.083 93 L HA -0.156 4.186 4.340 0.004 0.000 0.209 93 L C 1.999 178.811 176.870 -0.097 0.000 1.083 93 L CA 1.663 56.230 54.840 -0.456 0.000 0.752 93 L CB -0.158 41.420 42.059 -0.801 0.000 0.899 93 L HN -0.076 nan 8.230 nan 0.000 0.433 94 R N -0.732 119.716 120.500 -0.087 0.000 2.120 94 R HA -0.098 4.244 4.340 0.004 0.000 0.234 94 R C 2.235 178.563 176.300 0.047 0.000 1.123 94 R CA 1.457 57.571 56.100 0.023 0.000 0.975 94 R CB -0.361 29.938 30.300 -0.002 0.000 0.866 94 R HN 0.661 nan 8.270 nan 0.000 0.446 95 S N 0.042 115.737 115.700 -0.008 0.000 2.524 95 S HA 0.027 4.499 4.470 0.004 0.000 0.216 95 S C 0.933 175.529 174.600 -0.007 0.000 0.987 95 S CA -0.456 57.740 58.200 -0.006 0.000 0.909 95 S CB 0.094 63.271 63.200 -0.038 0.000 0.781 95 S HN 0.054 nan 8.310 nan 0.000 0.521 96 R N 2.264 122.758 120.500 -0.010 0.000 2.641 96 R HA 0.354 4.697 4.340 0.004 0.000 0.269 96 R C -0.721 175.538 176.300 -0.069 0.000 1.074 96 R CA 0.419 56.459 56.100 -0.099 0.000 1.133 96 R CB 0.146 30.325 30.300 -0.202 0.000 1.029 96 R HN 0.134 nan 8.270 nan 0.000 0.488 97 T N 4.050 118.474 114.554 -0.217 0.000 2.875 97 T HA 0.508 4.860 4.350 0.004 0.000 0.284 97 T C -0.837 173.660 174.700 -0.339 0.000 0.995 97 T CA -0.059 61.972 62.100 -0.115 0.000 1.060 97 T CB 0.384 69.212 68.868 -0.067 0.000 0.967 97 T HN 0.352 nan 8.240 nan 0.000 0.476 98 F N 2.277 122.294 119.950 0.112 0.000 2.576 98 F HA 0.446 4.975 4.527 0.003 0.000 0.313 98 F C -1.990 173.868 175.800 0.096 0.000 1.078 98 F CA -2.452 55.621 58.000 0.122 0.000 0.921 98 F CB 1.356 40.491 39.000 0.224 0.000 1.232 98 F HN 0.340 nan 8.300 nan 0.000 0.459 99 P HA -0.006 nan 4.420 nan 0.000 0.264 99 P C -0.189 177.289 177.300 0.297 0.000 1.193 99 P CA 0.088 63.306 63.100 0.198 0.000 0.763 99 P CB 1.110 32.868 31.700 0.097 0.000 0.810 100 S N 2.281 118.131 115.700 0.250 0.000 2.563 100 S HA 0.176 4.648 4.470 0.004 0.000 0.284 100 S C 1.520 176.292 174.600 0.287 0.000 1.331 100 S CA 0.054 58.390 58.200 0.225 0.000 1.047 100 S CB 0.091 63.381 63.200 0.149 0.000 0.859 100 S HN 0.518 nan 8.310 nan 0.000 0.514 101 A N 3.624 126.566 122.820 0.204 0.000 2.235 101 A HA 0.090 4.412 4.320 0.004 0.000 0.208 101 A C 1.881 179.478 177.584 0.023 0.000 1.172 101 A CA 0.388 52.496 52.037 0.119 0.000 0.786 101 A CB -0.427 18.609 19.000 0.061 0.000 0.804 101 A HN 0.909 nan 8.150 nan 0.000 0.479 102 E N 0.870 121.105 120.200 0.059 0.000 2.219 102 E HA -0.212 4.140 4.350 0.004 0.000 0.198 102 E C 0.710 177.322 176.600 0.021 0.000 0.998 102 E CA 1.371 57.792 56.400 0.035 0.000 0.818 102 E CB -0.145 29.588 29.700 0.055 0.000 0.741 102 E HN 0.621 nan 8.360 nan 0.000 0.477 103 D N -0.519 119.901 120.400 0.034 0.000 2.234 103 D HA -0.092 4.551 4.640 0.004 0.000 0.205 103 D C 1.942 178.189 176.300 -0.088 0.000 0.962 103 D CA 1.127 55.139 54.000 0.020 0.000 0.855 103 D CB 0.346 41.233 40.800 0.145 0.000 0.951 103 D HN 0.273 nan 8.370 nan 0.000 0.500 104 V N -3.060 116.727 119.914 -0.212 0.000 3.480 104 V HA 0.237 4.359 4.120 0.004 0.000 0.263 104 V C 0.549 176.548 176.094 -0.158 0.000 1.442 104 V CA -0.313 61.857 62.300 -0.216 0.000 1.053 104 V CB 0.534 32.119 31.823 -0.396 0.000 0.846 104 V HN -0.210 nan 8.190 nan 0.000 0.440 105 V N 3.129 122.951 119.914 -0.153 0.000 2.385 105 V HA 0.781 4.904 4.120 0.004 0.000 0.269 105 V C 0.836 176.886 176.094 -0.073 0.000 1.043 105 V CA 0.125 62.346 62.300 -0.133 0.000 0.906 105 V CB 0.634 32.374 31.823 -0.138 0.000 0.995 105 V HN 0.581 nan 8.190 nan 0.000 0.467 106 A N 6.432 129.219 122.820 -0.055 0.000 2.366 106 A HA 0.514 4.836 4.320 0.004 0.000 0.272 106 A C 0.406 177.959 177.584 -0.052 0.000 1.135 106 A CA -0.398 51.618 52.037 -0.035 0.000 0.804 106 A CB 0.120 19.114 19.000 -0.010 0.000 1.064 106 A HN 0.838 nan 8.150 nan 0.000 0.499 107 R N 1.578 122.052 120.500 -0.044 0.000 2.234 107 R HA 0.488 4.830 4.340 0.004 0.000 0.324 107 R C -1.224 175.029 176.300 -0.079 0.000 1.054 107 R CA -0.155 55.915 56.100 -0.051 0.000 0.912 107 R CB 1.105 31.386 30.300 -0.031 0.000 1.030 107 R HN 0.447 nan 8.270 nan 0.000 0.455 108 V N 5.647 125.489 119.914 -0.120 0.000 2.686 108 V HA 0.314 4.436 4.120 0.004 0.000 0.306 108 V C -2.181 173.814 176.094 -0.164 0.000 1.065 108 V CA -2.096 60.087 62.300 -0.194 0.000 0.894 108 V CB 2.281 33.865 31.823 -0.398 0.000 1.004 108 V HN 0.712 nan 8.190 nan 0.000 0.424 109 P HA 0.135 nan 4.420 nan 0.000 0.271 109 P C 1.116 178.330 177.300 -0.142 0.000 1.216 109 P CA 0.170 63.206 63.100 -0.107 0.000 0.776 109 P CB 1.102 32.753 31.700 -0.082 0.000 0.881 110 G N 2.452 111.189 108.800 -0.105 0.000 2.507 110 G HA2 -0.318 3.644 3.960 0.004 0.000 0.221 110 G HA3 -0.318 3.644 3.960 0.004 0.000 0.221 110 G C 1.477 176.285 174.900 -0.153 0.000 1.119 110 G CA 1.220 46.248 45.100 -0.120 0.000 0.751 110 G HN 0.614 nan 8.290 nan 0.000 0.574 111 S N -0.386 115.237 115.700 -0.128 0.000 2.461 111 S HA -0.007 4.465 4.470 0.004 0.000 0.228 111 S C 2.030 176.547 174.600 -0.138 0.000 1.005 111 S CA 1.010 59.140 58.200 -0.118 0.000 0.942 111 S CB -0.036 63.114 63.200 -0.083 0.000 0.776 111 S HN 0.347 nan 8.310 nan 0.000 0.514 112 Q N 0.976 120.670 119.800 -0.177 0.000 2.331 112 Q HA 0.297 4.639 4.340 0.004 0.000 0.203 112 Q C 0.784 176.594 176.000 -0.317 0.000 0.944 112 Q CA 0.206 55.895 55.803 -0.191 0.000 0.892 112 Q CB -0.446 28.180 28.738 -0.186 0.000 0.983 112 Q HN 0.525 nan 8.270 nan 0.000 0.482 113 L N 3.451 124.420 121.223 -0.423 0.000 2.388 113 L HA 0.035 4.378 4.340 0.004 0.000 0.252 113 L C 0.588 177.263 176.870 -0.325 0.000 1.357 113 L CA 0.062 54.579 54.840 -0.539 0.000 1.214 113 L CB -0.783 40.916 42.059 -0.600 0.000 1.392 113 L HN 0.121 nan 8.230 nan 0.000 0.432 114 T N -2.563 111.886 114.554 -0.174 0.000 2.948 114 T HA 0.229 4.581 4.350 0.004 0.000 0.285 114 T C 1.012 175.681 174.700 -0.052 0.000 1.019 114 T CA -0.891 61.151 62.100 -0.098 0.000 1.013 114 T CB 1.865 70.709 68.868 -0.039 0.000 1.117 114 T HN 0.109 nan 8.240 nan 0.000 0.533 115 L N 1.707 122.900 121.223 -0.049 0.000 2.127 115 L HA 0.161 4.504 4.340 0.004 0.000 0.211 115 L C 2.587 179.468 176.870 0.019 0.000 1.089 115 L CA 2.351 57.179 54.840 -0.021 0.000 0.757 115 L CB -1.566 40.488 42.059 -0.009 0.000 0.899 115 L HN 1.034 nan 8.230 nan 0.000 0.434 116 G N -1.980 106.838 108.800 0.030 0.000 2.433 116 G HA2 -0.378 3.585 3.960 0.004 0.000 0.216 116 G HA3 -0.378 3.585 3.960 0.004 0.000 0.216 116 G C 1.638 176.580 174.900 0.071 0.000 1.186 116 G CA 0.916 46.041 45.100 0.043 0.000 0.779 116 G HN 0.455 nan 8.290 nan 0.000 0.543 117 Y N 0.842 121.129 120.300 -0.022 0.000 2.040 117 Y HA -0.270 4.282 4.550 0.004 0.000 0.275 117 Y C 2.982 178.904 175.900 0.036 0.000 1.171 117 Y CA 2.397 60.504 58.100 0.011 0.000 1.123 117 Y CB -0.102 38.295 38.460 -0.104 0.000 0.963 117 Y HN 0.079 nan 8.280 nan 0.000 0.493 118 M N 0.355 120.060 119.600 0.176 0.000 2.082 118 M HA -0.265 4.217 4.480 0.004 0.000 0.258 118 M C 2.005 178.315 176.300 0.017 0.000 1.069 118 M CA 1.968 57.300 55.300 0.054 0.000 1.102 118 M CB -1.322 31.240 32.600 -0.064 0.000 1.336 118 M HN 0.437 nan 8.290 nan 0.000 0.404 119 E N -0.011 120.193 120.200 0.006 0.000 2.106 119 E HA -0.148 4.204 4.350 0.004 0.000 0.192 119 E C 2.254 178.821 176.600 -0.056 0.000 0.984 119 E CA 1.461 57.848 56.400 -0.021 0.000 0.806 119 E CB -0.195 29.512 29.700 0.011 0.000 0.750 119 E HN 0.718 nan 8.360 nan 0.000 0.458 120 E N 1.010 121.167 120.200 -0.071 0.000 2.077 120 E HA -0.209 4.143 4.350 0.004 0.000 0.193 120 E C 1.588 178.026 176.600 -0.271 0.000 0.989 120 E CA 1.795 58.094 56.400 -0.167 0.000 0.800 120 E CB -0.786 28.797 29.700 -0.195 0.000 0.746 120 E HN 0.423 nan 8.360 nan 0.000 0.452 121 H N -2.063 116.853 119.070 -0.257 0.000 2.520 121 H HA 0.404 4.962 4.556 0.004 0.000 0.279 121 H C 1.797 177.085 175.328 -0.066 0.000 0.990 121 H CA 0.992 56.915 56.048 -0.209 0.000 1.288 121 H CB 1.145 30.693 29.762 -0.356 0.000 1.446 121 H HN 0.611 nan 8.280 nan 0.000 0.538 122 G N 0.239 109.084 108.800 0.076 0.000 2.132 122 G HA2 -0.313 3.650 3.960 0.004 0.000 0.234 122 G HA3 -0.313 3.650 3.960 0.004 0.000 0.234 122 G C 0.181 175.215 174.900 0.223 0.000 0.989 122 G CA -0.046 45.108 45.100 0.090 0.000 0.676 122 G HN 0.420 nan 8.290 nan 0.000 0.522 123 F N 0.583 120.557 119.950 0.041 0.000 2.861 123 F HA -0.259 4.270 4.527 0.003 0.000 0.230 123 F C 1.586 177.446 175.800 0.100 0.000 1.020 123 F CA 2.086 60.112 58.000 0.042 0.000 0.852 123 F CB -1.546 37.434 39.000 -0.034 0.000 0.724 123 F HN 0.941 nan 8.300 nan 0.000 0.843 124 T N -2.652 112.030 114.554 0.212 0.000 3.022 124 T HA 0.276 4.628 4.350 0.004 0.000 0.250 124 T C 0.501 175.338 174.700 0.228 0.000 1.060 124 T CA 0.472 62.675 62.100 0.171 0.000 1.013 124 T CB 0.387 69.359 68.868 0.173 0.000 0.982 124 T HN 0.517 nan 8.240 nan 0.000 0.508 125 E N 1.800 122.077 120.200 0.129 0.000 2.288 125 E HA 0.440 4.792 4.350 0.004 0.000 0.268 125 E C -2.976 173.526 176.600 -0.163 0.000 0.885 125 E CA -2.942 53.431 56.400 -0.044 0.000 0.767 125 E CB 2.121 31.844 29.700 0.039 0.000 1.220 125 E HN 0.090 nan 8.360 nan 0.000 0.427 126 P HA 0.028 nan 4.420 nan 0.000 0.266 126 P C -0.733 176.515 177.300 -0.087 0.000 1.193 126 P CA 0.526 63.425 63.100 -0.335 0.000 0.770 126 P CB 0.471 31.840 31.700 -0.552 0.000 0.836 127 I N 2.143 122.740 120.570 0.045 0.000 2.466 127 I HA 0.296 4.468 4.170 0.004 0.000 0.289 127 I C -0.558 175.609 176.117 0.083 0.000 1.026 127 I CA -1.015 60.300 61.300 0.025 0.000 1.078 127 I CB 1.842 39.803 38.000 -0.065 0.000 1.249 127 I HN 0.138 nan 8.210 nan 0.000 0.429 128 L N 8.380 129.606 121.223 0.006 0.000 2.282 128 L HA 0.558 4.900 4.340 0.004 0.000 0.288 128 L C -0.820 176.067 176.870 0.029 0.000 1.033 128 L CA -0.282 54.565 54.840 0.013 0.000 0.807 128 L CB 1.532 43.568 42.059 -0.038 0.000 1.209 128 L HN 0.322 nan 8.230 nan 0.000 0.423 129 V N 8.365 128.334 119.914 0.091 0.000 2.293 129 V HA 0.340 4.462 4.120 0.004 0.000 0.275 129 V C -1.709 174.415 176.094 0.050 0.000 1.021 129 V CA -0.989 61.350 62.300 0.064 0.000 0.815 129 V CB 0.990 32.895 31.823 0.137 0.000 1.025 129 V HN 0.728 nan 8.190 nan 0.000 0.448 130 P HA -0.051 nan 4.420 nan 0.000 0.217 130 P C 0.230 177.551 177.300 0.034 0.000 1.150 130 P CA 1.232 64.342 63.100 0.016 0.000 0.832 130 P CB 0.312 32.013 31.700 0.003 0.000 0.787 131 K N -0.438 119.983 120.400 0.034 0.000 2.345 131 K HA 0.185 4.508 4.320 0.004 0.000 0.255 131 K C 0.844 177.473 176.600 0.048 0.000 0.934 131 K CA -0.620 55.693 56.287 0.043 0.000 0.801 131 K CB 1.984 34.496 32.500 0.020 0.000 1.137 131 K HN -0.171 nan 8.250 nan 0.000 0.424 132 K N 1.386 121.829 120.400 0.072 0.000 2.283 132 K HA -0.088 4.235 4.320 0.004 0.000 0.202 132 K C -0.644 175.949 176.600 -0.011 0.000 1.048 132 K CA 1.174 57.488 56.287 0.045 0.000 0.948 132 K CB 0.010 32.534 32.500 0.040 0.000 0.742 132 K HN 0.554 nan 8.250 nan 0.000 0.458 133 D N 0.390 120.783 120.400 -0.012 0.000 2.531 133 D HA 0.141 4.784 4.640 0.004 0.000 0.239 133 D C 0.861 177.132 176.300 -0.049 0.000 1.144 133 D CA 1.519 55.500 54.000 -0.032 0.000 0.869 133 D CB 0.586 41.372 40.800 -0.024 0.000 1.160 133 D HN 0.430 nan 8.370 nan 0.000 0.484 134 G N 1.443 110.205 108.800 -0.064 0.000 2.195 134 G HA2 -0.322 3.641 3.960 0.004 0.000 0.246 134 G HA3 -0.322 3.641 3.960 0.004 0.000 0.246 134 G C 0.940 175.781 174.900 -0.100 0.000 0.984 134 G CA 0.061 45.113 45.100 -0.079 0.000 0.633 134 G HN 0.497 nan 8.290 nan 0.000 0.525 135 L N 0.646 121.811 121.223 -0.097 0.000 2.395 135 L HA 0.340 4.682 4.340 0.004 0.000 0.218 135 L C 2.374 179.154 176.870 -0.150 0.000 1.130 135 L CA 1.058 55.830 54.840 -0.114 0.000 0.826 135 L CB -0.260 41.755 42.059 -0.073 0.000 0.941 135 L HN 1.068 nan 8.230 nan 0.000 0.451 136 G N 0.996 109.711 108.800 -0.142 0.000 2.168 136 G HA2 -0.316 3.646 3.960 0.004 0.000 0.257 136 G HA3 -0.316 3.646 3.960 0.004 0.000 0.257 136 G C 0.024 174.800 174.900 -0.205 0.000 0.997 136 G CA 0.356 45.360 45.100 -0.160 0.000 0.708 136 G HN 0.225 nan 8.290 nan 0.000 0.520 137 L N 0.863 121.955 121.223 -0.218 0.000 2.331 137 L HA 0.735 5.077 4.340 0.004 0.000 0.278 137 L C 0.460 177.185 176.870 -0.242 0.000 1.106 137 L CA 0.188 54.854 54.840 -0.290 0.000 0.824 137 L CB 1.005 42.874 42.059 -0.317 0.000 1.142 137 L HN 0.759 nan 8.230 nan 0.000 0.443 138 A N 6.111 128.782 122.820 -0.249 0.000 2.287 138 A HA 0.741 5.063 4.320 0.004 0.000 0.317 138 A C -0.871 176.586 177.584 -0.212 0.000 1.220 138 A CA -0.118 51.800 52.037 -0.199 0.000 0.835 138 A CB 0.951 19.844 19.000 -0.178 0.000 1.180 138 A HN 1.057 nan 8.150 nan 0.000 0.500 139 V N 0.170 119.976 119.914 -0.180 0.000 3.159 139 V HA 0.834 4.956 4.120 0.004 0.000 0.308 139 V C -2.776 173.249 176.094 -0.115 0.000 1.190 139 V CA -2.075 60.123 62.300 -0.171 0.000 1.037 139 V CB 1.507 33.278 31.823 -0.087 0.000 1.060 139 V HN 0.739 nan 8.190 nan 0.000 0.437 140 P HA 0.443 nan 4.420 nan 0.000 0.274 140 P C -0.188 177.102 177.300 -0.017 0.000 1.256 140 P CA -0.016 62.980 63.100 -0.173 0.000 0.795 140 P CB 0.771 32.088 31.700 -0.639 0.000 1.038 141 A N 1.918 124.750 122.820 0.021 0.000 2.386 141 A HA 0.303 4.626 4.320 0.004 0.000 0.248 141 A C -1.154 176.500 177.584 0.117 0.000 1.082 141 A CA -1.093 50.986 52.037 0.070 0.000 0.789 141 A CB -0.878 18.155 19.000 0.054 0.000 1.025 141 A HN 0.445 nan 8.150 nan 0.000 0.490 142 P HA -0.157 nan 4.420 nan 0.000 0.223 142 P C 1.132 178.519 177.300 0.145 0.000 1.144 142 P CA 1.799 64.996 63.100 0.162 0.000 0.783 142 P CB -0.524 31.265 31.700 0.147 0.000 0.771 143 T N -4.583 109.998 114.554 0.044 0.000 3.155 143 T HA -0.073 4.279 4.350 0.004 0.000 0.264 143 T C 0.394 174.733 174.700 -0.602 0.000 1.160 143 T CA -0.162 61.819 62.100 -0.197 0.000 1.075 143 T CB -1.057 67.743 68.868 -0.113 0.000 0.921 143 T HN -0.071 nan 8.240 nan 0.000 0.533 144 F N 3.086 122.823 119.950 -0.355 0.000 2.438 144 F HA 0.454 4.983 4.527 0.004 0.000 0.360 144 F C -0.457 175.267 175.800 -0.127 0.000 1.118 144 F CA -1.870 55.959 58.000 -0.286 0.000 1.164 144 F CB 0.066 38.998 39.000 -0.113 0.000 1.131 144 F HN 0.003 nan 8.300 nan 0.000 0.527 145 Y N 3.889 124.047 120.300 -0.237 0.000 2.545 145 Y HA 0.312 4.864 4.550 0.004 0.000 0.324 145 Y C 1.159 176.945 175.900 -0.190 0.000 1.220 145 Y CA -1.377 56.663 58.100 -0.099 0.000 1.290 145 Y CB -0.121 38.358 38.460 0.031 0.000 1.355 145 Y HN 0.254 nan 8.280 nan 0.000 0.516 146 V N 0.377 120.369 119.914 0.130 0.000 2.392 146 V HA -0.281 3.841 4.120 0.004 0.000 0.249 146 V C 2.058 178.196 176.094 0.074 0.000 1.059 146 V CA 2.478 64.752 62.300 -0.043 0.000 1.051 146 V CB -1.062 30.507 31.823 -0.423 0.000 0.658 146 V HN 0.930 nan 8.190 nan 0.000 0.455 147 S N -0.391 115.462 115.700 0.256 0.000 2.400 147 S HA -0.258 4.214 4.470 0.004 0.000 0.232 147 S C 1.636 176.205 174.600 -0.051 0.000 1.025 147 S CA 1.673 59.955 58.200 0.137 0.000 0.993 147 S CB -0.512 62.720 63.200 0.054 0.000 0.808 147 S HN 0.655 nan 8.310 nan 0.000 0.478 148 D N 1.357 121.627 120.400 -0.217 0.000 2.149 148 D HA -0.007 4.635 4.640 0.004 0.000 0.201 148 D C 2.155 178.318 176.300 -0.229 0.000 0.972 148 D CA 1.072 54.834 54.000 -0.396 0.000 0.835 148 D CB -0.272 39.918 40.800 -1.016 0.000 0.966 148 D HN 0.338 nan 8.370 nan 0.000 0.476 149 V N 1.566 121.345 119.914 -0.226 0.000 2.287 149 V HA -0.247 3.876 4.120 0.004 0.000 0.248 149 V C 2.527 178.662 176.094 0.069 0.000 1.053 149 V CA 1.761 64.088 62.300 0.045 0.000 1.027 149 V CB -0.511 31.353 31.823 0.069 0.000 0.646 149 V HN 0.214 nan 8.190 nan 0.000 0.447 150 E N 0.345 120.568 120.200 0.039 0.000 2.097 150 E HA -0.332 4.020 4.350 0.004 0.000 0.196 150 E C 2.127 178.734 176.600 0.012 0.000 1.000 150 E CA 1.874 58.305 56.400 0.052 0.000 0.804 150 E CB -0.177 29.564 29.700 0.068 0.000 0.740 150 E HN 0.616 nan 8.360 nan 0.000 0.454 151 N N -0.485 118.181 118.700 -0.057 0.000 2.039 151 N HA -0.186 4.557 4.740 0.004 0.000 0.193 151 N C 1.643 177.044 175.510 -0.182 0.000 1.044 151 N CA 1.768 54.711 53.050 -0.177 0.000 0.847 151 N CB -0.476 37.804 38.487 -0.345 0.000 1.030 151 N HN 0.229 nan 8.380 nan 0.000 0.422 152 Y N -0.036 120.284 120.300 0.034 0.000 2.184 152 Y HA -0.028 4.524 4.550 0.004 0.000 0.290 152 Y C 2.486 178.443 175.900 0.094 0.000 1.129 152 Y CA 0.958 59.115 58.100 0.094 0.000 1.144 152 Y CB -0.638 37.904 38.460 0.137 0.000 0.995 152 Y HN -0.105 nan 8.280 nan 0.000 0.513 153 V N -0.903 119.137 119.914 0.211 0.000 2.261 153 V HA -0.014 4.108 4.120 0.004 0.000 0.246 153 V C 0.956 177.120 176.094 0.117 0.000 1.047 153 V CA 1.653 64.049 62.300 0.160 0.000 1.015 153 V CB -1.176 30.726 31.823 0.131 0.000 0.642 153 V HN 0.601 nan 8.190 nan 0.000 0.446 154 G N -0.302 108.548 108.800 0.083 0.000 3.088 154 G HA2 0.002 3.965 3.960 0.004 0.000 0.620 154 G HA3 0.002 3.965 3.960 0.004 0.000 0.620 154 G C -1.952 172.982 174.900 0.057 0.000 1.375 154 G CA -0.098 45.037 45.100 0.058 0.000 1.016 154 G HN 0.140 nan 8.290 nan 0.000 0.590 155 P HA -0.001 nan 4.420 nan 0.000 0.226 155 P C 0.863 178.198 177.300 0.058 0.000 1.153 155 P CA 1.054 64.188 63.100 0.055 0.000 0.777 155 P CB 0.463 32.188 31.700 0.041 0.000 0.794 156 E N -0.502 119.727 120.200 0.048 0.000 2.474 156 E HA 0.050 4.402 4.350 0.004 0.000 0.195 156 E C 0.902 177.530 176.600 0.047 0.000 1.039 156 E CA -0.273 56.154 56.400 0.045 0.000 0.881 156 E CB 0.048 29.770 29.700 0.036 0.000 0.970 156 E HN 0.304 nan 8.360 nan 0.000 0.486 157 R N 1.445 121.977 120.500 0.053 0.000 2.489 157 R HA 0.067 4.409 4.340 0.004 0.000 0.287 157 R C 0.177 176.506 176.300 0.048 0.000 1.053 157 R CA 0.108 56.240 56.100 0.053 0.000 1.036 157 R CB 0.567 30.905 30.300 0.064 0.000 0.966 157 R HN -0.193 nan 8.270 nan 0.000 0.432 158 S N 3.474 119.198 115.700 0.039 0.000 2.531 158 S HA 0.286 4.759 4.470 0.004 0.000 0.279 158 S C -0.405 174.209 174.600 0.024 0.000 1.305 158 S CA -0.503 57.716 58.200 0.031 0.000 1.058 158 S CB 0.373 63.589 63.200 0.026 0.000 0.899 158 S HN 0.448 nan 8.310 nan 0.000 0.493 159 V N 2.431 122.352 119.914 0.010 0.000 2.789 159 V HA 0.594 4.716 4.120 0.004 0.000 0.311 159 V C -0.820 175.248 176.094 -0.043 0.000 1.073 159 V CA -1.215 61.073 62.300 -0.019 0.000 0.921 159 V CB 1.914 33.705 31.823 -0.054 0.000 1.009 159 V HN 0.674 nan 8.190 nan 0.000 0.426 160 D N 2.688 123.058 120.400 -0.050 0.000 2.348 160 D HA 0.499 5.141 4.640 0.004 0.000 0.253 160 D C -0.423 175.806 176.300 -0.118 0.000 1.161 160 D CA 0.318 54.282 54.000 -0.061 0.000 0.876 160 D CB 1.899 42.674 40.800 -0.041 0.000 1.160 160 D HN 0.528 nan 8.370 nan 0.000 0.459 161 V N 2.742 122.595 119.914 -0.102 0.000 2.483 161 V HA 0.215 4.337 4.120 0.004 0.000 0.297 161 V C 0.197 176.246 176.094 -0.075 0.000 1.027 161 V CA -0.709 61.513 62.300 -0.131 0.000 0.855 161 V CB 2.157 33.925 31.823 -0.093 0.000 0.995 161 V HN 0.457 nan 8.190 nan 0.000 0.424 162 T N 3.502 118.015 114.554 -0.069 0.000 2.743 162 T HA 0.176 4.528 4.350 0.004 0.000 0.293 162 T C -0.185 174.507 174.700 -0.013 0.000 0.945 162 T CA -0.114 61.964 62.100 -0.037 0.000 1.030 162 T CB 0.690 69.536 68.868 -0.036 0.000 0.912 162 T HN 0.726 nan 8.240 nan 0.000 0.483 163 D N 3.634 124.027 120.400 -0.013 0.000 2.352 163 D HA 0.085 4.728 4.640 0.004 0.000 0.245 163 D C 1.125 177.438 176.300 0.021 0.000 1.224 163 D CA -0.343 53.657 54.000 -0.002 0.000 0.879 163 D CB 1.015 41.808 40.800 -0.011 0.000 1.057 163 D HN 0.190 nan 8.370 nan 0.000 0.491 164 V N 3.670 123.614 119.914 0.050 0.000 2.358 164 V HA -0.233 3.890 4.120 0.004 0.000 0.246 164 V C 2.576 178.712 176.094 0.069 0.000 1.047 164 V CA 2.377 64.725 62.300 0.081 0.000 1.035 164 V CB -0.782 31.115 31.823 0.124 0.000 0.658 164 V HN 0.778 nan 8.190 nan 0.000 0.452 165 T N -2.272 112.314 114.554 0.052 0.000 3.023 165 T HA -0.100 4.252 4.350 0.004 0.000 0.266 165 T C 1.680 176.384 174.700 0.005 0.000 1.093 165 T CA 0.953 63.073 62.100 0.033 0.000 1.129 165 T CB -0.183 68.707 68.868 0.036 0.000 0.899 165 T HN 0.457 nan 8.240 nan 0.000 0.491 166 K N 0.166 120.568 120.400 0.004 0.000 2.314 166 K HA 0.126 4.449 4.320 0.004 0.000 0.198 166 K C 0.373 176.961 176.600 -0.021 0.000 1.045 166 K CA 0.055 56.334 56.287 -0.012 0.000 0.988 166 K CB 0.179 32.673 32.500 -0.010 0.000 0.783 166 K HN 0.075 nan 8.250 nan 0.000 0.484 167 Q N 0.500 120.296 119.800 -0.006 0.000 2.475 167 Q HA -0.182 4.160 4.340 0.004 0.000 0.280 167 Q C -0.753 175.237 176.000 -0.016 0.000 1.234 167 Q CA 1.095 56.894 55.803 -0.006 0.000 0.873 167 Q CB -1.447 27.275 28.738 -0.026 0.000 1.256 167 Q HN 0.129 nan 8.270 nan 0.000 0.475 168 K N 0.742 121.133 120.400 -0.016 0.000 2.375 168 K HA 0.468 4.791 4.320 0.004 0.000 0.249 168 K C -1.077 175.511 176.600 -0.021 0.000 0.942 168 K CA -0.628 55.647 56.287 -0.020 0.000 0.806 168 K CB 1.269 33.757 32.500 -0.020 0.000 1.227 168 K HN -0.153 nan 8.250 nan 0.000 0.430 169 D N 1.372 121.757 120.400 -0.025 0.000 2.217 169 D HA 0.472 5.115 4.640 0.004 0.000 0.248 169 D C -0.310 175.975 176.300 -0.024 0.000 1.008 169 D CA -0.263 53.720 54.000 -0.029 0.000 0.914 169 D CB 1.082 41.862 40.800 -0.034 0.000 1.182 169 D HN 0.760 nan 8.370 nan 0.000 0.451 170 C N -1.746 117.538 119.300 -0.026 0.000 3.318 170 C HA 0.981 5.444 4.460 0.004 0.000 0.329 170 C C -0.582 174.397 174.990 -0.019 0.000 1.449 170 C CA -0.775 58.232 59.018 -0.019 0.000 1.397 170 C CB 0.783 28.514 27.740 -0.015 0.000 1.810 170 C HN 0.691 nan 8.230 nan 0.000 0.449 171 K N 0.519 120.914 120.400 -0.009 0.000 2.397 171 K HA 0.918 5.240 4.320 0.004 0.000 0.253 171 K C -0.839 175.767 176.600 0.010 0.000 0.932 171 K CA 0.201 56.486 56.287 -0.004 0.000 0.795 171 K CB 1.555 34.054 32.500 -0.001 0.000 1.159 171 K HN 1.580 nan 8.250 nan 0.000 0.424 172 M N -0.630 118.981 119.600 0.018 0.000 2.755 172 M HA 0.662 5.144 4.480 0.004 0.000 0.273 172 M C -1.064 175.267 176.300 0.052 0.000 1.278 172 M CA -1.158 54.166 55.300 0.041 0.000 0.819 172 M CB 1.682 34.319 32.600 0.063 0.000 1.694 172 M HN 0.197 nan 8.290 nan 0.000 0.460 173 K N 1.207 121.647 120.400 0.068 0.000 2.295 173 K HA 0.196 4.518 4.320 0.004 0.000 0.270 173 K C 0.603 177.270 176.600 0.112 0.000 1.011 173 K CA -0.251 56.081 56.287 0.075 0.000 0.953 173 K CB 1.298 33.840 32.500 0.070 0.000 0.956 173 K HN 0.748 nan 8.250 nan 0.000 0.477 174 L N 4.219 125.505 121.223 0.105 0.000 2.046 174 L HA -0.224 4.118 4.340 0.004 0.000 0.208 174 L C 2.291 179.274 176.870 0.189 0.000 1.077 174 L CA 1.951 56.877 54.840 0.144 0.000 0.747 174 L CB -0.496 41.629 42.059 0.109 0.000 0.896 174 L HN 0.725 nan 8.230 nan 0.000 0.432 175 K N -0.779 119.702 120.400 0.136 0.000 2.152 175 K HA -0.262 4.060 4.320 0.004 0.000 0.206 175 K C 1.992 178.679 176.600 0.146 0.000 1.048 175 K CA 1.919 58.282 56.287 0.128 0.000 0.933 175 K CB -0.603 31.948 32.500 0.085 0.000 0.721 175 K HN 0.575 nan 8.250 nan 0.000 0.447 176 E N 0.304 120.592 120.200 0.148 0.000 2.072 176 E HA -0.177 4.175 4.350 0.004 0.000 0.190 176 E C 1.885 178.608 176.600 0.204 0.000 0.982 176 E CA 0.726 57.215 56.400 0.147 0.000 0.803 176 E CB -0.187 29.583 29.700 0.117 0.000 0.755 176 E HN 0.413 nan 8.360 nan 0.000 0.453 177 F N 1.162 121.173 119.950 0.102 0.000 2.095 177 F HA -0.243 4.287 4.527 0.004 0.000 0.298 177 F C 2.062 178.014 175.800 0.253 0.000 1.104 177 F CA 1.462 59.547 58.000 0.142 0.000 1.232 177 F CB -0.405 38.639 39.000 0.073 0.000 0.987 177 F HN -0.116 nan 8.300 nan 0.000 0.475 178 V N 0.412 120.466 119.914 0.233 0.000 2.332 178 V HA -0.343 3.780 4.120 0.004 0.000 0.248 178 V C 2.170 178.376 176.094 0.186 0.000 1.055 178 V CA 2.306 64.715 62.300 0.182 0.000 1.038 178 V CB -0.807 31.164 31.823 0.247 0.000 0.651 178 V HN 0.353 nan 8.190 nan 0.000 0.450 179 D N -1.032 119.465 120.400 0.161 0.000 2.116 179 D HA -0.258 4.384 4.640 0.004 0.000 0.193 179 D C 1.975 178.322 176.300 0.078 0.000 0.998 179 D CA 1.861 55.939 54.000 0.130 0.000 0.836 179 D CB -0.283 40.579 40.800 0.104 0.000 0.951 179 D HN 0.586 nan 8.370 nan 0.000 0.449 180 Y N -0.177 120.077 120.300 -0.077 0.000 2.081 180 Y HA -0.347 4.205 4.550 0.004 0.000 0.280 180 Y C 2.226 177.986 175.900 -0.233 0.000 1.163 180 Y CA 2.196 60.201 58.100 -0.159 0.000 1.135 180 Y CB -1.014 37.317 38.460 -0.215 0.000 0.970 180 Y HN 0.111 nan 8.280 nan 0.000 0.498 181 Y N -0.310 119.642 120.300 -0.579 0.000 2.193 181 Y HA -0.326 4.226 4.550 0.004 0.000 0.285 181 Y C 1.500 177.019 175.900 -0.635 0.000 1.166 181 Y CA 2.123 59.780 58.100 -0.738 0.000 1.181 181 Y CB -0.821 37.235 38.460 -0.674 0.000 0.976 181 Y HN 0.279 nan 8.280 nan 0.000 0.520 182 Y N 0.335 120.492 120.300 -0.240 0.000 2.490 182 Y HA 0.128 4.680 4.550 0.004 0.000 0.281 182 Y C 1.277 177.022 175.900 -0.258 0.000 1.174 182 Y CA 0.049 58.006 58.100 -0.238 0.000 1.295 182 Y CB -0.607 37.808 38.460 -0.075 0.000 1.062 182 Y HN 0.015 nan 8.280 nan 0.000 0.522 183 S N -1.410 114.160 115.700 -0.216 0.000 2.572 183 S HA 0.003 4.475 4.470 0.004 0.000 0.279 183 S C 1.043 175.514 174.600 -0.216 0.000 1.341 183 S CA -0.205 57.883 58.200 -0.187 0.000 1.043 183 S CB 1.466 64.539 63.200 -0.212 0.000 0.887 183 S HN 0.245 nan 8.310 nan 0.000 0.516 184 T N 1.054 115.523 114.554 -0.141 0.000 3.186 184 T HA 0.330 4.682 4.350 0.004 0.000 0.257 184 T C 0.728 175.358 174.700 -0.116 0.000 1.029 184 T CA 0.490 62.511 62.100 -0.130 0.000 0.916 184 T CB -1.577 67.238 68.868 -0.089 0.000 1.041 184 T HN 1.003 nan 8.240 nan 0.000 0.562 185 N N 0.911 119.535 118.700 -0.127 0.000 2.550 185 N HA 0.229 4.971 4.740 0.004 0.000 0.277 185 N C -0.115 175.336 175.510 -0.098 0.000 1.595 185 N CA -0.698 52.295 53.050 -0.094 0.000 0.888 185 N CB -0.059 38.392 38.487 -0.060 0.000 1.424 185 N HN 0.346 nan 8.380 nan 0.000 0.501 186 R N 0.370 120.769 120.500 -0.168 0.000 2.474 186 R HA 0.199 4.541 4.340 0.004 0.000 0.290 186 R C 1.457 177.742 176.300 -0.025 0.000 0.918 186 R CA 1.212 57.216 56.100 -0.160 0.000 1.130 186 R CB 0.305 30.429 30.300 -0.294 0.000 0.881 186 R HN 0.610 nan 8.270 nan 0.000 0.416 187 K N 3.471 123.902 120.400 0.051 0.000 2.358 187 K HA 0.127 4.449 4.320 0.004 0.000 0.200 187 K C 0.651 177.309 176.600 0.097 0.000 1.030 187 K CA 0.513 56.833 56.287 0.056 0.000 1.097 187 K CB 0.374 32.900 32.500 0.043 0.000 0.862 187 K HN 0.537 nan 8.250 nan 0.000 0.534 188 R N -0.982 119.632 120.500 0.191 0.000 2.807 188 R HA 0.613 4.955 4.340 0.004 0.000 0.276 188 R C -1.271 175.187 176.300 0.264 0.000 0.979 188 R CA -0.891 55.322 56.100 0.187 0.000 0.928 188 R CB 2.564 32.942 30.300 0.130 0.000 1.191 188 R HN 0.019 nan 8.270 nan 0.000 0.471 189 V N 4.620 124.632 119.914 0.164 0.000 2.294 189 V HA 0.379 4.502 4.120 0.004 0.000 0.272 189 V C -0.561 175.619 176.094 0.143 0.000 1.027 189 V CA -0.428 61.986 62.300 0.191 0.000 0.823 189 V CB 0.697 32.601 31.823 0.135 0.000 1.030 189 V HN 0.457 nan 8.190 nan 0.000 0.457 190 L N 4.936 126.273 121.223 0.191 0.000 2.386 190 L HA 0.693 5.036 4.340 0.004 0.000 0.271 190 L C -0.644 176.441 176.870 0.358 0.000 0.993 190 L CA -0.630 54.269 54.840 0.098 0.000 0.819 190 L CB 2.330 44.206 42.059 -0.304 0.000 1.294 190 L HN 0.446 nan 8.230 nan 0.000 0.414 191 N N 0.989 119.811 118.700 0.203 0.000 2.328 191 N HA 0.630 5.372 4.740 0.004 0.000 0.299 191 N C -1.221 174.185 175.510 -0.174 0.000 1.179 191 N CA -0.499 52.629 53.050 0.130 0.000 0.793 191 N CB 2.875 41.403 38.487 0.068 0.000 1.366 191 N HN 0.173 nan 8.380 nan 0.000 0.493 192 V N 1.014 120.745 119.914 -0.306 0.000 2.376 192 V HA 0.367 4.490 4.120 0.004 0.000 0.287 192 V C 0.528 176.533 176.094 -0.148 0.000 1.015 192 V CA -0.404 61.673 62.300 -0.372 0.000 0.834 192 V CB 1.029 32.480 31.823 -0.620 0.000 1.001 192 V HN 1.003 nan 8.190 nan 0.000 0.428 193 T N 0.050 114.545 114.554 -0.099 0.000 3.043 193 T HA 0.121 4.473 4.350 0.004 0.000 0.272 193 T C 0.847 175.512 174.700 -0.058 0.000 0.990 193 T CA 0.115 62.183 62.100 -0.053 0.000 0.897 193 T CB -0.094 68.739 68.868 -0.059 0.000 1.111 193 T HN 0.416 nan 8.240 nan 0.000 0.529 194 N N 0.614 119.303 118.700 -0.018 0.000 2.187 194 N HA 0.220 4.963 4.740 0.004 0.000 0.212 194 N C -0.062 175.597 175.510 0.247 0.000 1.152 194 N CA -0.437 52.644 53.050 0.050 0.000 0.872 194 N CB 0.093 38.589 38.487 0.014 0.000 1.025 194 N HN 0.307 nan 8.380 nan 0.000 0.514 195 L N 1.785 123.146 121.223 0.229 0.000 2.536 195 L HA 0.267 4.609 4.340 0.004 0.000 0.282 195 L C -0.095 176.965 176.870 0.316 0.000 1.174 195 L CA 0.294 55.273 54.840 0.232 0.000 0.989 195 L CB -0.392 41.764 42.059 0.161 0.000 1.311 195 L HN 0.038 nan 8.230 nan 0.000 0.455 196 E N 4.615 124.901 120.200 0.143 0.000 2.194 196 E HA 0.083 4.435 4.350 0.004 0.000 0.284 196 E C -0.380 176.199 176.600 -0.034 0.000 1.035 196 E CA -0.259 56.027 56.400 -0.190 0.000 0.836 196 E CB 0.653 30.099 29.700 -0.424 0.000 1.070 196 E HN 0.596 nan 8.360 nan 0.000 0.401 197 F N 1.808 121.700 119.950 -0.097 0.000 2.735 197 F HA 0.352 4.881 4.527 0.004 0.000 0.304 197 F C 1.109 176.884 175.800 -0.041 0.000 1.119 197 F CA -0.594 57.392 58.000 -0.023 0.000 1.280 197 F CB 0.221 39.250 39.000 0.047 0.000 0.994 197 F HN 0.116 nan 8.300 nan 0.000 0.520 198 S N 0.871 116.385 115.700 -0.308 0.000 2.442 198 S HA -0.162 4.310 4.470 0.004 0.000 0.236 198 S C 1.102 175.656 174.600 -0.077 0.000 1.007 198 S CA 1.509 59.559 58.200 -0.251 0.000 0.965 198 S CB -0.392 62.638 63.200 -0.284 0.000 0.773 198 S HN 0.674 nan 8.310 nan 0.000 0.504 199 D N 1.357 121.746 120.400 -0.019 0.000 2.615 199 D HA 0.099 4.741 4.640 0.004 0.000 0.236 199 D C 0.429 176.773 176.300 0.074 0.000 1.233 199 D CA -0.124 53.886 54.000 0.017 0.000 0.829 199 D CB -0.330 40.471 40.800 0.002 0.000 1.024 199 D HN 0.365 nan 8.370 nan 0.000 0.490 200 T N -3.760 110.873 114.554 0.132 0.000 2.887 200 T HA 0.441 4.793 4.350 0.004 0.000 0.292 200 T C 0.910 175.734 174.700 0.206 0.000 1.087 200 T CA -0.945 61.261 62.100 0.177 0.000 1.009 200 T CB 2.074 71.082 68.868 0.234 0.000 1.203 200 T HN -0.133 nan 8.240 nan 0.000 0.518 201 R N -0.094 120.547 120.500 0.235 0.000 2.237 201 R HA 0.103 4.446 4.340 0.004 0.000 0.219 201 R C 2.167 178.683 176.300 0.360 0.000 1.080 201 R CA 1.014 57.284 56.100 0.282 0.000 0.995 201 R CB -0.402 30.113 30.300 0.358 0.000 0.875 201 R HN 0.609 nan 8.270 nan 0.000 0.462 202 M N 0.312 120.135 119.600 0.372 0.000 2.476 202 M HA -0.098 4.384 4.480 0.004 0.000 0.262 202 M C 2.117 178.656 176.300 0.397 0.000 1.079 202 M CA 0.947 56.429 55.300 0.304 0.000 1.104 202 M CB 0.090 32.695 32.600 0.008 0.000 1.409 202 M HN 0.118 nan 8.290 nan 0.000 0.467 203 S N 0.192 116.153 115.700 0.436 0.000 2.365 203 S HA -0.168 4.305 4.470 0.004 0.000 0.225 203 S C 1.807 176.483 174.600 0.127 0.000 1.039 203 S CA 2.116 60.507 58.200 0.318 0.000 1.033 203 S CB -0.355 62.897 63.200 0.086 0.000 0.887 203 S HN 0.748 nan 8.310 nan 0.000 0.447 204 S N -0.379 115.322 115.700 0.003 0.000 2.547 204 S HA 0.084 4.556 4.470 0.004 0.000 0.235 204 S C 1.266 175.695 174.600 -0.285 0.000 0.980 204 S CA 0.396 58.494 58.200 -0.170 0.000 0.941 204 S CB -0.733 62.317 63.200 -0.250 0.000 0.763 204 S HN 0.542 nan 8.310 nan 0.000 0.532 205 F N 1.426 121.263 119.950 -0.189 0.000 2.615 205 F HA 0.341 4.870 4.527 0.004 0.000 0.297 205 F C 0.636 176.242 175.800 -0.324 0.000 1.124 205 F CA 0.007 57.816 58.000 -0.318 0.000 1.451 205 F CB 0.340 39.023 39.000 -0.528 0.000 1.103 205 F HN 0.048 nan 8.300 nan 0.000 0.569 206 V N 0.955 120.829 119.914 -0.066 0.000 2.531 206 V HA 0.358 4.480 4.120 0.004 0.000 0.301 206 V C -0.691 175.325 176.094 -0.129 0.000 1.034 206 V CA -0.773 61.443 62.300 -0.140 0.000 0.865 206 V CB 1.862 33.629 31.823 -0.093 0.000 0.995 206 V HN -0.129 nan 8.190 nan 0.000 0.424 207 E N 5.307 125.397 120.200 -0.183 0.000 2.218 207 E HA 0.445 4.797 4.350 0.004 0.000 0.263 207 E C -2.768 173.630 176.600 -0.337 0.000 0.879 207 E CA -2.224 54.047 56.400 -0.215 0.000 0.762 207 E CB 2.388 31.967 29.700 -0.203 0.000 1.166 207 E HN 0.337 nan 8.360 nan 0.000 0.415 208 P HA 0.071 nan 4.420 nan 0.000 0.269 208 P C -2.445 174.435 177.300 -0.700 0.000 1.217 208 P CA -0.927 61.687 63.100 -0.811 0.000 0.783 208 P CB -0.272 31.124 31.700 -0.507 0.000 0.898 209 P HA -0.051 nan 4.420 nan 0.000 0.266 209 P C 0.455 177.532 177.300 -0.372 0.000 1.195 209 P CA 0.516 63.332 63.100 -0.473 0.000 0.768 209 P CB 0.291 31.813 31.700 -0.297 0.000 0.838 210 D N 1.680 121.915 120.400 -0.275 0.000 2.158 210 D HA -0.173 4.469 4.640 0.004 0.000 0.197 210 D C 1.649 177.804 176.300 -0.242 0.000 0.995 210 D CA 1.251 55.111 54.000 -0.233 0.000 0.846 210 D CB -0.353 40.337 40.800 -0.184 0.000 0.941 210 D HN 0.298 nan 8.370 nan 0.000 0.456 211 I N 0.531 120.942 120.570 -0.265 0.000 2.335 211 I HA -0.227 3.946 4.170 0.004 0.000 0.251 211 I C 2.097 178.013 176.117 -0.334 0.000 1.129 211 I CA 0.914 62.038 61.300 -0.293 0.000 1.402 211 I CB -0.021 37.743 38.000 -0.394 0.000 1.069 211 I HN -0.184 nan 8.210 nan 0.000 0.424 212 V N 0.586 120.251 119.914 -0.414 0.000 2.358 212 V HA -0.267 3.855 4.120 0.004 0.000 0.246 212 V C 2.495 178.321 176.094 -0.446 0.000 1.047 212 V CA 1.942 63.843 62.300 -0.665 0.000 1.035 212 V CB -0.790 30.588 31.823 -0.742 0.000 0.658 212 V HN 0.389 nan 8.190 nan 0.000 0.452 213 K N 0.032 120.245 120.400 -0.312 0.000 2.097 213 K HA -0.190 4.132 4.320 0.004 0.000 0.206 213 K C 2.230 178.738 176.600 -0.153 0.000 1.049 213 K CA 1.393 57.558 56.287 -0.203 0.000 0.933 213 K CB -0.202 32.186 32.500 -0.186 0.000 0.717 213 K HN 0.411 nan 8.250 nan 0.000 0.442 214 K N 0.598 120.903 120.400 -0.158 0.000 2.097 214 K HA -0.050 4.272 4.320 0.004 0.000 0.205 214 K C 2.018 178.589 176.600 -0.048 0.000 1.050 214 K CA 0.925 57.150 56.287 -0.103 0.000 0.938 214 K CB 0.050 32.488 32.500 -0.104 0.000 0.718 214 K HN 0.099 nan 8.250 nan 0.000 0.442 215 L N 0.448 121.646 121.223 -0.043 0.000 2.307 215 L HA 0.020 4.362 4.340 0.004 0.000 0.211 215 L C 1.181 178.201 176.870 0.249 0.000 1.099 215 L CA -0.154 54.757 54.840 0.119 0.000 0.816 215 L CB 0.113 42.260 42.059 0.146 0.000 0.952 215 L HN 0.003 nan 8.230 nan 0.000 0.455 216 S N -0.467 115.328 115.700 0.158 0.000 2.525 216 S HA -0.094 4.378 4.470 0.004 0.000 0.285 216 S C 0.829 175.606 174.600 0.295 0.000 1.283 216 S CA -0.425 57.942 58.200 0.278 0.000 1.072 216 S CB 0.331 63.628 63.200 0.162 0.000 0.867 216 S HN 0.211 nan 8.310 nan 0.000 0.492 217 W N 4.111 125.537 121.300 0.210 0.000 2.355 217 W HA -0.069 4.593 4.660 0.004 0.000 0.309 217 W C 2.302 178.922 176.519 0.169 0.000 1.206 217 W CA 0.519 57.976 57.345 0.186 0.000 1.284 217 W CB -1.528 28.141 29.460 0.348 0.000 1.145 217 W HN 0.610 nan 8.180 nan 0.000 0.502 218 V N 0.289 120.499 119.914 0.493 0.000 2.255 218 V HA -0.307 3.816 4.120 0.004 0.000 0.247 218 V C 2.191 178.402 176.094 0.195 0.000 1.051 218 V CA 2.458 64.989 62.300 0.384 0.000 1.018 218 V CB -1.007 30.942 31.823 0.209 0.000 0.641 218 V HN 0.056 nan 8.190 nan 0.000 0.445 219 E N 0.646 120.901 120.200 0.092 0.000 2.085 219 E HA -0.207 4.145 4.350 0.004 0.000 0.194 219 E C 1.985 178.544 176.600 -0.068 0.000 0.994 219 E CA 1.770 58.167 56.400 -0.005 0.000 0.801 219 E CB -0.208 29.469 29.700 -0.039 0.000 0.743 219 E HN 0.593 nan 8.360 nan 0.000 0.453 220 N N -1.188 117.386 118.700 -0.209 0.000 2.290 220 N HA -0.077 4.665 4.740 0.004 0.000 0.179 220 N C 0.712 176.056 175.510 -0.276 0.000 1.016 220 N CA 1.058 53.837 53.050 -0.452 0.000 0.871 220 N CB 0.024 37.867 38.487 -1.073 0.000 0.987 220 N HN 0.299 nan 8.380 nan 0.000 0.431 221 Y N -2.113 118.232 120.300 0.074 0.000 2.471 221 Y HA 0.260 4.813 4.550 0.004 0.000 0.249 221 Y C 0.348 176.186 175.900 -0.104 0.000 1.116 221 Y CA -1.307 56.797 58.100 0.006 0.000 1.240 221 Y CB -0.076 38.380 38.460 -0.007 0.000 1.251 221 Y HN 0.034 nan 8.280 nan 0.000 0.527 222 W N 5.825 127.051 121.300 -0.124 0.000 2.387 222 W HA 0.353 5.015 4.660 0.003 0.000 0.310 222 W C -2.749 173.585 176.519 -0.308 0.000 1.181 222 W CA -2.734 54.359 57.345 -0.419 0.000 1.333 222 W CB 0.950 30.342 29.460 -0.114 0.000 1.286 222 W HN -0.010 nan 8.180 nan 0.000 0.455 223 P HA -0.004 nan 4.420 nan 0.000 0.268 223 P C 0.633 178.003 177.300 0.116 0.000 1.205 223 P CA 0.318 63.395 63.100 -0.038 0.000 0.771 223 P CB 1.036 32.690 31.700 -0.076 0.000 0.858 224 D N 1.137 121.590 120.400 0.089 0.000 2.263 224 D HA -0.135 4.507 4.640 0.004 0.000 0.208 224 D C 0.768 177.128 176.300 0.099 0.000 0.971 224 D CA 1.319 55.374 54.000 0.091 0.000 0.867 224 D CB -0.114 40.715 40.800 0.049 0.000 0.929 224 D HN 0.553 nan 8.370 nan 0.000 0.492 225 D N -0.092 120.363 120.400 0.092 0.000 2.388 225 D HA 0.158 4.800 4.640 0.004 0.000 0.221 225 D C 0.363 176.732 176.300 0.116 0.000 1.133 225 D CA -0.325 53.730 54.000 0.091 0.000 0.831 225 D CB -0.329 40.514 40.800 0.073 0.000 0.962 225 D HN -0.094 nan 8.370 nan 0.000 0.502 226 A N 0.629 123.543 122.820 0.157 0.000 2.483 226 A HA 0.220 4.542 4.320 0.004 0.000 0.238 226 A C 1.421 179.113 177.584 0.180 0.000 1.070 226 A CA -0.311 51.833 52.037 0.179 0.000 0.770 226 A CB 0.231 19.366 19.000 0.226 0.000 1.008 226 A HN 0.310 nan 8.150 nan 0.000 0.497 227 L N 1.251 122.552 121.223 0.130 0.000 2.313 227 L HA 0.032 4.374 4.340 0.004 0.000 0.214 227 L C 0.272 177.225 176.870 0.138 0.000 1.119 227 L CA 0.538 55.438 54.840 0.099 0.000 0.809 227 L CB -0.596 41.483 42.059 0.033 0.000 0.933 227 L HN 0.538 nan 8.230 nan 0.000 0.449 228 L N 0.520 121.869 121.223 0.210 0.000 2.289 228 L HA 0.439 4.781 4.340 0.004 0.000 0.285 228 L C 0.492 177.644 176.870 0.470 0.000 1.049 228 L CA -0.610 54.405 54.840 0.292 0.000 0.804 228 L CB 1.361 43.593 42.059 0.288 0.000 1.195 228 L HN -0.043 nan 8.230 nan 0.000 0.428 229 A N 4.152 127.149 122.820 0.295 0.000 2.477 229 A HA 0.205 4.528 4.320 0.004 0.000 0.246 229 A C 0.168 177.780 177.584 0.046 0.000 1.078 229 A CA -0.295 51.839 52.037 0.162 0.000 0.770 229 A CB 0.014 19.053 19.000 0.065 0.000 1.011 229 A HN 0.723 nan 8.150 nan 0.000 0.494 230 K N 2.173 122.419 120.400 -0.257 0.000 2.518 230 K HA 0.134 4.456 4.320 0.004 0.000 0.276 230 K C -2.361 173.903 176.600 -0.560 0.000 0.974 230 K CA -0.753 55.014 56.287 -0.865 0.000 0.986 230 K CB -0.110 31.980 32.500 -0.684 0.000 0.901 230 K HN 0.446 nan 8.250 nan 0.000 0.497 231 P HA -0.013 nan 4.420 nan 0.000 0.267 231 P C -0.897 176.199 177.300 -0.341 0.000 1.205 231 P CA 0.145 63.014 63.100 -0.385 0.000 0.765 231 P CB 0.417 31.870 31.700 -0.412 0.000 0.828 232 K N 3.198 123.439 120.400 -0.264 0.000 2.265 232 K HA 0.257 4.579 4.320 0.004 0.000 0.242 232 K C 0.085 176.517 176.600 -0.280 0.000 1.137 232 K CA -0.249 55.890 56.287 -0.245 0.000 1.082 232 K CB -0.387 32.010 32.500 -0.173 0.000 1.731 232 K HN 0.338 nan 8.250 nan 0.000 0.392 233 V N -0.681 119.049 119.914 -0.307 0.000 3.399 233 V HA 0.070 4.192 4.120 0.004 0.000 0.357 233 V C 0.832 176.795 176.094 -0.218 0.000 1.480 233 V CA 0.185 62.353 62.300 -0.219 0.000 1.263 233 V CB -0.126 31.668 31.823 -0.048 0.000 1.103 233 V HN 0.485 nan 8.190 nan 0.000 0.533 234 T N -2.315 112.042 114.554 -0.328 0.000 3.031 234 T HA 0.288 4.641 4.350 0.004 0.000 0.254 234 T C 0.683 175.260 174.700 -0.205 0.000 1.060 234 T CA 0.529 62.530 62.100 -0.165 0.000 1.135 234 T CB -0.021 68.752 68.868 -0.159 0.000 0.896 234 T HN 0.523 nan 8.240 nan 0.000 0.472 235 K N 0.869 120.950 120.400 -0.532 0.000 2.656 235 K HA 0.421 4.743 4.320 0.004 0.000 0.241 235 K C -1.968 174.194 176.600 -0.730 0.000 0.967 235 K CA -0.544 55.354 56.287 -0.649 0.000 0.946 235 K CB 1.469 33.280 32.500 -1.148 0.000 1.164 235 K HN 0.213 nan 8.250 nan 0.000 0.459 236 Y N 0.504 120.719 120.300 -0.142 0.000 2.409 236 Y HA 0.339 4.891 4.550 0.004 0.000 0.339 236 Y C 0.102 176.265 175.900 0.437 0.000 1.033 236 Y CA -0.885 57.267 58.100 0.086 0.000 1.094 236 Y CB 1.578 39.985 38.460 -0.090 0.000 1.210 236 Y HN 0.489 nan 8.280 nan 0.000 0.456 237 C N 5.515 125.217 119.300 0.670 0.000 2.303 237 C HA 0.790 5.252 4.460 0.004 0.000 0.326 237 C C -1.077 174.037 174.990 0.206 0.000 1.285 237 C CA -0.789 58.510 59.018 0.468 0.000 1.675 237 C CB -1.238 26.692 27.740 0.317 0.000 2.289 237 C HN 0.691 nan 8.230 nan 0.000 0.512 238 L N 7.337 128.602 121.223 0.070 0.000 2.333 238 L HA 0.628 4.970 4.340 0.004 0.000 0.280 238 L C -0.215 176.640 176.870 -0.024 0.000 1.004 238 L CA 0.044 54.899 54.840 0.026 0.000 0.820 238 L CB 1.477 43.571 42.059 0.058 0.000 1.247 238 L HN 0.553 nan 8.230 nan 0.000 0.416 239 I N 2.717 123.277 120.570 -0.017 0.000 2.420 239 I HA 0.408 4.581 4.170 0.004 0.000 0.282 239 I C -0.963 175.234 176.117 0.133 0.000 1.019 239 I CA -0.241 61.071 61.300 0.021 0.000 1.130 239 I CB 1.332 39.353 38.000 0.036 0.000 1.262 239 I HN 0.498 nan 8.210 nan 0.000 0.454 240 C N 5.936 125.317 119.300 0.135 0.000 2.345 240 C HA 0.615 5.078 4.460 0.004 0.000 0.323 240 C C 0.572 175.691 174.990 0.214 0.000 1.276 240 C CA -0.850 58.267 59.018 0.165 0.000 1.543 240 C CB 1.248 29.033 27.740 0.074 0.000 2.211 240 C HN 0.610 nan 8.230 nan 0.000 0.493 241 V N 1.113 121.177 119.914 0.251 0.000 3.036 241 V HA 0.464 4.587 4.120 0.004 0.000 0.308 241 V C 0.427 176.585 176.094 0.106 0.000 1.070 241 V CA -0.728 61.682 62.300 0.182 0.000 1.056 241 V CB 0.668 32.591 31.823 0.167 0.000 1.084 241 V HN 0.868 nan 8.190 nan 0.000 0.471 242 K N 1.667 122.097 120.400 0.049 0.000 2.550 242 K HA -0.082 4.241 4.320 0.004 0.000 0.280 242 K C 0.054 176.686 176.600 0.054 0.000 0.987 242 K CA 1.298 57.605 56.287 0.034 0.000 1.048 242 K CB -0.248 32.250 32.500 -0.003 0.000 0.879 242 K HN 1.053 nan 8.250 nan 0.000 0.491 243 D N 0.892 121.329 120.400 0.062 0.000 2.981 243 D HA -0.157 4.486 4.640 0.004 0.000 0.223 243 D C -0.218 176.155 176.300 0.122 0.000 1.151 243 D CA 1.388 55.436 54.000 0.080 0.000 0.827 243 D CB -1.424 39.411 40.800 0.059 0.000 1.101 243 D HN 0.626 nan 8.370 nan 0.000 0.426 244 S N -0.450 115.328 115.700 0.130 0.000 2.646 244 S HA 0.653 5.125 4.470 0.004 0.000 0.276 244 S C -0.529 174.197 174.600 0.209 0.000 1.222 244 S CA -0.691 57.603 58.200 0.157 0.000 1.014 244 S CB 2.646 65.924 63.200 0.130 0.000 0.991 244 S HN 0.273 nan 8.310 nan 0.000 0.533 245 Y N 0.334 120.673 120.300 0.065 0.000 2.433 245 Y HA 0.504 5.056 4.550 0.003 0.000 0.337 245 Y C -1.082 174.838 175.900 0.034 0.000 1.026 245 Y CA -0.365 57.778 58.100 0.073 0.000 1.037 245 Y CB 1.975 40.535 38.460 0.166 0.000 1.245 245 Y HN 0.830 nan 8.280 nan 0.000 0.443 246 T N 5.708 119.868 114.554 -0.655 0.000 2.792 246 T HA 0.202 4.554 4.350 0.004 0.000 0.280 246 T C -1.024 173.095 174.700 -0.969 0.000 0.990 246 T CA -0.554 61.210 62.100 -0.560 0.000 0.960 246 T CB 1.020 69.686 68.868 -0.338 0.000 0.939 246 T HN 0.588 nan 8.240 nan 0.000 0.439 247 D N 0.976 121.084 120.400 -0.486 0.000 2.377 247 D HA 0.254 4.897 4.640 0.004 0.000 0.245 247 D C -0.118 176.176 176.300 -0.011 0.000 1.196 247 D CA -0.885 53.029 54.000 -0.144 0.000 0.962 247 D CB 0.451 41.499 40.800 0.415 0.000 1.127 247 D HN 0.282 nan 8.370 nan 0.000 0.471 248 F N 2.069 122.190 119.950 0.286 0.000 2.623 248 F HA 0.105 4.635 4.527 0.004 0.000 0.383 248 F C 1.072 177.074 175.800 0.336 0.000 1.077 248 F CA 0.788 58.891 58.000 0.172 0.000 1.268 248 F CB 0.093 39.069 39.000 -0.039 0.000 1.053 248 F HN 0.247 nan 8.300 nan 0.000 0.571 249 H N 2.245 121.361 119.070 0.077 0.000 3.042 249 H HA 0.531 5.089 4.556 0.004 0.000 0.346 249 H C -1.533 173.653 175.328 -0.237 0.000 1.294 249 H CA -1.211 54.850 56.048 0.023 0.000 1.141 249 H CB 0.879 30.614 29.762 -0.046 0.000 1.872 249 H HN 0.482 nan 8.280 nan 0.000 0.541 250 I N 2.043 122.473 120.570 -0.234 0.000 2.359 250 I HA 0.089 4.262 4.170 0.004 0.000 0.294 250 I C -0.180 175.972 176.117 0.057 0.000 0.987 250 I CA -0.690 60.497 61.300 -0.188 0.000 1.225 250 I CB 1.374 39.237 38.000 -0.228 0.000 1.366 250 I HN 0.430 nan 8.210 nan 0.000 0.466 251 D N 4.094 124.568 120.400 0.122 0.000 2.472 251 D HA -0.048 4.595 4.640 0.004 0.000 0.237 251 D C 0.397 176.725 176.300 0.046 0.000 1.141 251 D CA 0.380 54.460 54.000 0.133 0.000 0.875 251 D CB 0.869 41.740 40.800 0.120 0.000 1.192 251 D HN 0.437 nan 8.370 nan 0.000 0.450 252 S N 0.830 116.548 115.700 0.031 0.000 2.563 252 S HA 0.259 4.732 4.470 0.004 0.000 0.294 252 S C 1.329 175.959 174.600 0.050 0.000 1.279 252 S CA 0.659 58.898 58.200 0.066 0.000 1.069 252 S CB 0.091 63.367 63.200 0.128 0.000 0.828 252 S HN 0.703 nan 8.310 nan 0.000 0.497 253 G N 3.127 111.870 108.800 -0.095 0.000 2.148 253 G HA2 -0.117 3.845 3.960 0.004 0.000 0.254 253 G HA3 -0.117 3.845 3.960 0.004 0.000 0.254 253 G C 1.165 175.935 174.900 -0.216 0.000 0.981 253 G CA 0.508 45.370 45.100 -0.397 0.000 0.670 253 G HN 2.239 nan 8.290 nan 0.000 0.528 254 G N -0.697 108.039 108.800 -0.107 0.000 2.321 254 G HA2 0.140 4.102 3.960 0.004 0.000 0.287 254 G HA3 0.140 4.102 3.960 0.004 0.000 0.287 254 G C 0.847 175.690 174.900 -0.094 0.000 1.018 254 G CA 1.230 46.289 45.100 -0.068 0.000 0.855 254 G HN 2.327 nan 8.290 nan 0.000 0.507 255 A N -0.392 122.383 122.820 -0.074 0.000 2.425 255 A HA 0.718 5.040 4.320 0.004 0.000 0.242 255 A C 0.977 178.527 177.584 -0.057 0.000 1.077 255 A CA 0.815 52.812 52.037 -0.068 0.000 0.781 255 A CB 0.518 19.612 19.000 0.156 0.000 1.020 255 A HN 0.916 nan 8.150 nan 0.000 0.494 256 S N -0.552 115.003 115.700 -0.241 0.000 2.652 256 S HA 0.717 5.189 4.470 0.004 0.000 0.270 256 S C 0.135 174.657 174.600 -0.130 0.000 1.243 256 S CA 0.174 58.199 58.200 -0.292 0.000 0.999 256 S CB 1.401 64.289 63.200 -0.520 0.000 0.973 256 S HN 1.478 nan 8.310 nan 0.000 0.544 257 A N 1.641 124.559 122.820 0.164 0.000 2.515 257 A HA 0.738 5.060 4.320 0.004 0.000 0.298 257 A C -1.468 176.319 177.584 0.339 0.000 1.059 257 A CA -0.926 51.265 52.037 0.256 0.000 0.698 257 A CB 1.201 20.290 19.000 0.149 0.000 1.289 257 A HN 0.843 nan 8.150 nan 0.000 0.404 258 W N 0.630 121.953 121.300 0.039 0.000 2.666 258 W HA 0.783 5.445 4.660 0.003 0.000 0.334 258 W C -2.457 173.874 176.519 -0.315 0.000 1.051 258 W CA -1.093 56.079 57.345 -0.289 0.000 1.224 258 W CB 0.632 29.812 29.460 -0.467 0.000 1.405 258 W HN 0.589 nan 8.180 nan 0.000 0.513 259 Y N 1.859 122.086 120.300 -0.122 0.000 2.354 259 Y HA 0.227 4.779 4.550 0.004 0.000 0.330 259 Y C -0.692 175.270 175.900 0.102 0.000 1.011 259 Y CA -0.781 57.264 58.100 -0.092 0.000 1.099 259 Y CB 1.920 40.349 38.460 -0.052 0.000 1.179 259 Y HN 0.610 nan 8.280 nan 0.000 0.442 260 H N 2.231 121.477 119.070 0.294 0.000 2.511 260 H HA 0.655 5.213 4.556 0.004 0.000 0.328 260 H C -1.488 173.955 175.328 0.191 0.000 1.044 260 H CA -0.690 55.526 56.048 0.280 0.000 1.212 260 H CB 1.121 31.137 29.762 0.422 0.000 1.428 260 H HN 0.445 nan 8.280 nan 0.000 0.483 261 V N 7.899 127.595 119.914 -0.364 0.000 2.368 261 V HA -0.001 4.122 4.120 0.004 0.000 0.266 261 V C 1.017 176.948 176.094 -0.272 0.000 1.045 261 V CA -0.158 62.014 62.300 -0.213 0.000 0.899 261 V CB 0.674 32.429 31.823 -0.114 0.000 1.006 261 V HN 0.793 nan 8.190 nan 0.000 0.470 262 L N 4.538 125.719 121.223 -0.070 0.000 2.095 262 L HA 0.248 4.590 4.340 0.004 0.000 0.204 262 L C 0.997 177.903 176.870 0.060 0.000 1.080 262 L CA 1.649 56.537 54.840 0.081 0.000 0.759 262 L CB -0.004 42.099 42.059 0.073 0.000 0.914 262 L HN 0.629 nan 8.230 nan 0.000 0.439 263 K N -1.494 118.920 120.400 0.024 0.000 2.542 263 K HA 0.500 4.822 4.320 0.004 0.000 0.259 263 K C -0.221 176.398 176.600 0.031 0.000 0.932 263 K CA -0.072 56.248 56.287 0.055 0.000 0.820 263 K CB 1.179 33.745 32.500 0.109 0.000 1.345 263 K HN 0.201 nan 8.250 nan 0.000 0.432 264 G N 2.290 111.110 108.800 0.034 0.000 2.542 264 G HA2 -0.229 3.734 3.960 0.004 0.000 0.235 264 G HA3 -0.229 3.734 3.960 0.004 0.000 0.235 264 G C -1.145 173.760 174.900 0.008 0.000 1.286 264 G CA 0.275 45.389 45.100 0.023 0.000 0.904 264 G HN 0.868 nan 8.290 nan 0.000 0.577 265 E N -0.850 119.354 120.200 0.006 0.000 2.413 265 E HA 0.756 5.108 4.350 0.004 0.000 0.277 265 E C -1.332 175.262 176.600 -0.009 0.000 0.958 265 E CA -1.203 55.197 56.400 -0.000 0.000 0.779 265 E CB 2.127 31.828 29.700 0.001 0.000 1.278 265 E HN 0.539 nan 8.360 nan 0.000 0.456 266 K N 0.906 121.302 120.400 -0.007 0.000 2.427 266 K HA 0.388 4.710 4.320 0.004 0.000 0.252 266 K C -1.348 175.210 176.600 -0.070 0.000 0.931 266 K CA -0.830 55.415 56.287 -0.070 0.000 0.793 266 K CB 2.551 34.986 32.500 -0.109 0.000 1.211 266 K HN 0.547 nan 8.250 nan 0.000 0.426 267 T N 3.092 117.538 114.554 -0.181 0.000 2.749 267 T HA 0.418 4.770 4.350 0.004 0.000 0.287 267 T C -0.531 173.900 174.700 -0.448 0.000 0.970 267 T CA -0.326 61.631 62.100 -0.238 0.000 0.980 267 T CB 0.049 68.759 68.868 -0.263 0.000 0.924 267 T HN 0.208 nan 8.240 nan 0.000 0.456 268 F N 2.292 122.014 119.950 -0.379 0.000 2.422 268 F HA 0.481 5.011 4.527 0.004 0.000 0.333 268 F C -0.247 175.300 175.800 -0.421 0.000 1.095 268 F CA -0.902 56.927 58.000 -0.284 0.000 1.038 268 F CB 1.119 39.996 39.000 -0.206 0.000 1.156 268 F HN 0.505 nan 8.300 nan 0.000 0.483 269 Y N 3.845 124.249 120.300 0.172 0.000 2.345 269 Y HA 0.523 5.075 4.550 0.003 0.000 0.331 269 Y C -0.623 175.520 175.900 0.405 0.000 0.959 269 Y CA -0.738 57.471 58.100 0.181 0.000 1.204 269 Y CB 0.938 39.454 38.460 0.095 0.000 1.135 269 Y HN 0.284 nan 8.280 nan 0.000 0.477 270 L N 5.512 127.051 121.223 0.528 0.000 2.287 270 L HA 0.592 4.934 4.340 0.004 0.000 0.287 270 L C -0.589 176.692 176.870 0.686 0.000 1.022 270 L CA -0.507 54.708 54.840 0.625 0.000 0.814 270 L CB 1.428 43.780 42.059 0.488 0.000 1.217 270 L HN 0.553 nan 8.230 nan 0.000 0.420 271 I N 3.562 124.469 120.570 0.561 0.000 2.406 271 I HA 0.368 4.540 4.170 0.004 0.000 0.290 271 I C 0.231 176.251 176.117 -0.161 0.000 0.999 271 I CA -0.653 60.788 61.300 0.235 0.000 1.124 271 I CB 1.848 39.905 38.000 0.096 0.000 1.289 271 I HN 0.642 nan 8.210 nan 0.000 0.441 272 R N 8.739 128.930 120.500 -0.514 0.000 2.590 272 R HA 0.194 4.536 4.340 0.004 0.000 0.274 272 R C -2.103 173.730 176.300 -0.778 0.000 1.061 272 R CA -0.881 54.440 56.100 -1.299 0.000 1.081 272 R CB 0.630 30.505 30.300 -0.708 0.000 0.984 272 R HN 0.263 nan 8.270 nan 0.000 0.448 273 P HA 0.131 nan 4.420 nan 0.000 0.218 273 P C -0.844 176.301 177.300 -0.258 0.000 1.793 273 P CA -0.143 62.700 63.100 -0.429 0.000 0.941 273 P CB 0.364 31.838 31.700 -0.376 0.000 1.919 274 A N 0.821 123.511 122.820 -0.215 0.000 2.425 274 A HA 0.159 4.481 4.320 0.004 0.000 0.242 274 A C 1.951 179.493 177.584 -0.071 0.000 1.077 274 A CA 0.125 52.092 52.037 -0.117 0.000 0.781 274 A CB 0.055 18.998 19.000 -0.094 0.000 1.020 274 A HN 0.289 nan 8.150 nan 0.000 0.494 275 S N 1.365 117.040 115.700 -0.042 0.000 2.374 275 S HA -0.166 4.306 4.470 0.004 0.000 0.227 275 S C 2.029 176.628 174.600 -0.001 0.000 1.037 275 S CA 2.080 60.269 58.200 -0.019 0.000 1.024 275 S CB -0.488 62.706 63.200 -0.010 0.000 0.861 275 S HN 1.220 nan 8.310 nan 0.000 0.456 276 A N 1.629 124.446 122.820 -0.005 0.000 1.969 276 A HA -0.070 4.252 4.320 0.004 0.000 0.218 276 A C 1.978 179.582 177.584 0.032 0.000 1.169 276 A CA 1.628 53.670 52.037 0.009 0.000 0.635 276 A CB -0.772 18.223 19.000 -0.007 0.000 0.810 276 A HN 0.607 nan 8.150 nan 0.000 0.445 277 N N 0.368 119.076 118.700 0.013 0.000 2.120 277 N HA -0.100 4.642 4.740 0.004 0.000 0.188 277 N C 1.591 177.197 175.510 0.159 0.000 1.024 277 N CA 1.571 54.658 53.050 0.062 0.000 0.852 277 N CB -0.457 38.017 38.487 -0.021 0.000 1.003 277 N HN 0.595 nan 8.380 nan 0.000 0.424 278 I N 0.396 121.014 120.570 0.081 0.000 2.179 278 I HA -0.214 3.958 4.170 0.004 0.000 0.242 278 I C 2.044 178.264 176.117 0.173 0.000 1.088 278 I CA 0.844 62.214 61.300 0.116 0.000 1.357 278 I CB -0.344 37.683 38.000 0.045 0.000 1.051 278 I HN 0.013 nan 8.210 nan 0.000 0.409 279 S N 1.098 116.865 115.700 0.111 0.000 2.370 279 S HA -0.142 4.330 4.470 0.004 0.000 0.226 279 S C 2.028 176.709 174.600 0.135 0.000 1.033 279 S CA 1.344 59.601 58.200 0.096 0.000 1.011 279 S CB -0.420 62.815 63.200 0.058 0.000 0.852 279 S HN 0.332 nan 8.310 nan 0.000 0.457 280 L N -0.212 121.124 121.223 0.189 0.000 2.046 280 L HA -0.137 4.205 4.340 0.004 0.000 0.208 280 L C 2.387 179.512 176.870 0.426 0.000 1.077 280 L CA 1.624 56.631 54.840 0.277 0.000 0.747 280 L CB -0.621 41.587 42.059 0.249 0.000 0.896 280 L HN 0.371 nan 8.230 nan 0.000 0.432 281 Y N 0.977 121.422 120.300 0.240 0.000 2.181 281 Y HA -0.293 4.259 4.550 0.004 0.000 0.288 281 Y C 2.577 178.486 175.900 0.015 0.000 1.146 281 Y CA 1.977 59.997 58.100 -0.133 0.000 1.164 281 Y CB -0.205 38.090 38.460 -0.274 0.000 0.982 281 Y HN 0.209 nan 8.280 nan 0.000 0.515 282 E N 0.204 120.332 120.200 -0.121 0.000 2.031 282 E HA -0.254 4.098 4.350 0.004 0.000 0.193 282 E C 2.307 178.799 176.600 -0.180 0.000 0.994 282 E CA 1.583 57.848 56.400 -0.226 0.000 0.800 282 E CB -0.145 29.523 29.700 -0.054 0.000 0.752 282 E HN 0.519 nan 8.360 nan 0.000 0.447 283 R N -0.463 120.017 120.500 -0.033 0.000 2.105 283 R HA -0.188 4.154 4.340 0.004 0.000 0.239 283 R C 2.142 178.454 176.300 0.020 0.000 1.135 283 R CA 1.668 57.769 56.100 0.002 0.000 0.967 283 R CB -0.553 29.788 30.300 0.068 0.000 0.861 283 R HN 0.418 nan 8.270 nan 0.000 0.442 284 W N 1.843 123.073 121.300 -0.117 0.000 2.379 284 W HA -0.127 4.536 4.660 0.004 0.000 0.307 284 W C 2.178 178.561 176.519 -0.227 0.000 1.200 284 W CA 1.031 58.330 57.345 -0.077 0.000 1.297 284 W CB -0.161 29.323 29.460 0.040 0.000 1.140 284 W HN -0.181 nan 8.180 nan 0.000 0.507 285 R N 0.956 121.048 120.500 -0.680 0.000 2.189 285 R HA -0.083 4.259 4.340 0.004 0.000 0.223 285 R C 2.234 178.045 176.300 -0.815 0.000 1.092 285 R CA 1.887 57.302 56.100 -1.142 0.000 0.989 285 R CB -0.725 28.953 30.300 -1.037 0.000 0.876 285 R HN 0.296 nan 8.270 nan 0.000 0.457 286 S N -1.625 113.784 115.700 -0.484 0.000 2.535 286 S HA 0.360 4.832 4.470 0.004 0.000 0.214 286 S C 0.741 175.209 174.600 -0.220 0.000 0.980 286 S CA -0.104 57.909 58.200 -0.311 0.000 0.907 286 S CB 0.181 63.256 63.200 -0.208 0.000 0.790 286 S HN 0.270 nan 8.310 nan 0.000 0.510 287 A N 2.255 124.945 122.820 -0.217 0.000 2.462 287 A HA 0.535 4.858 4.320 0.004 0.000 0.243 287 A C 1.594 179.133 177.584 -0.075 0.000 1.076 287 A CA 0.145 52.121 52.037 -0.102 0.000 0.773 287 A CB 0.185 19.164 19.000 -0.036 0.000 1.010 287 A HN 0.617 nan 8.150 nan 0.000 0.493 288 S N 1.745 117.423 115.700 -0.037 0.000 2.359 288 S HA -0.212 4.260 4.470 0.004 0.000 0.224 288 S C 0.723 175.317 174.600 -0.010 0.000 1.035 288 S CA 1.502 59.688 58.200 -0.024 0.000 1.018 288 S CB -0.670 62.517 63.200 -0.022 0.000 0.876 288 S HN 0.902 nan 8.310 nan 0.000 0.448 289 N N 1.400 120.094 118.700 -0.009 0.000 2.920 289 N HA 0.243 4.986 4.740 0.004 0.000 0.310 289 N C 0.420 175.918 175.510 -0.020 0.000 1.384 289 N CA -0.093 52.940 53.050 -0.028 0.000 1.083 289 N CB -0.515 37.971 38.487 -0.003 0.000 1.389 289 N HN 0.833 nan 8.380 nan 0.000 0.521 290 H N -2.285 116.690 119.070 -0.157 0.000 2.428 290 H HA 0.154 4.712 4.556 0.004 0.000 0.296 290 H C 1.057 176.399 175.328 0.025 0.000 1.062 290 H CA 1.085 56.982 56.048 -0.252 0.000 1.350 290 H CB -0.126 29.064 29.762 -0.953 0.000 1.403 290 H HN 0.130 nan 8.280 nan 0.000 0.533 291 S N 0.180 115.423 115.700 -0.762 0.000 2.537 291 S HA -0.085 4.387 4.470 0.004 0.000 0.240 291 S C 1.117 175.631 174.600 -0.143 0.000 0.981 291 S CA 1.171 59.102 58.200 -0.449 0.000 0.948 291 S CB -0.170 62.751 63.200 -0.466 0.000 0.759 291 S HN 0.639 nan 8.310 nan 0.000 0.531 292 E N -0.194 119.982 120.200 -0.041 0.000 2.498 292 E HA 0.251 4.603 4.350 0.004 0.000 0.203 292 E C -0.062 176.623 176.600 0.142 0.000 1.013 292 E CA 0.076 56.490 56.400 0.023 0.000 0.927 292 E CB 0.371 30.079 29.700 0.014 0.000 1.012 292 E HN 0.398 nan 8.360 nan 0.000 0.482 293 M N 1.296 121.069 119.600 0.288 0.000 2.227 293 M HA 0.255 4.737 4.480 0.004 0.000 0.335 293 M C -1.002 175.607 176.300 0.515 0.000 1.053 293 M CA -0.933 54.608 55.300 0.402 0.000 0.973 293 M CB 1.477 34.365 32.600 0.480 0.000 1.623 293 M HN -0.065 nan 8.290 nan 0.000 0.434 294 F N 3.953 124.041 119.950 0.230 0.000 2.466 294 F HA 0.091 4.621 4.527 0.004 0.000 0.363 294 F C 0.431 176.240 175.800 0.016 0.000 1.109 294 F CA -0.266 57.879 58.000 0.243 0.000 1.161 294 F CB 0.312 39.471 39.000 0.264 0.000 1.117 294 F HN 0.590 nan 8.300 nan 0.000 0.539 295 F N 5.378 124.916 119.950 -0.687 0.000 2.171 295 F HA -0.105 4.425 4.527 0.004 0.000 0.300 295 F C 2.037 177.214 175.800 -1.038 0.000 1.090 295 F CA 1.823 59.116 58.000 -1.178 0.000 1.293 295 F CB -0.444 37.428 39.000 -1.881 0.000 1.013 295 F HN 0.497 nan 8.300 nan 0.000 0.486 296 A N -0.283 121.644 122.820 -1.488 0.000 2.131 296 A HA -0.193 4.129 4.320 0.004 0.000 0.220 296 A C 1.773 178.976 177.584 -0.634 0.000 1.158 296 A CA 1.771 53.147 52.037 -1.102 0.000 0.665 296 A CB -0.929 17.608 19.000 -0.772 0.000 0.795 296 A HN 0.439 nan 8.150 nan 0.000 0.460 297 D N -0.444 119.665 120.400 -0.484 0.000 2.310 297 D HA -0.081 4.561 4.640 0.004 0.000 0.212 297 D C 1.746 177.871 176.300 -0.292 0.000 0.965 297 D CA 0.942 54.819 54.000 -0.206 0.000 0.879 297 D CB -0.106 40.682 40.800 -0.020 0.000 0.921 297 D HN 0.649 nan 8.370 nan 0.000 0.510 298 Q N -0.059 119.434 119.800 -0.511 0.000 2.319 298 Q HA 0.112 4.454 4.340 0.004 0.000 0.202 298 Q C 0.424 176.155 176.000 -0.449 0.000 0.896 298 Q CA -0.026 55.509 55.803 -0.446 0.000 0.942 298 Q CB 1.393 29.825 28.738 -0.510 0.000 1.083 298 Q HN 0.168 nan 8.270 nan 0.000 0.510 299 V N -3.194 116.419 119.914 -0.503 0.000 2.960 299 V HA 0.331 4.453 4.120 0.004 0.000 0.315 299 V C 0.436 176.377 176.094 -0.254 0.000 1.087 299 V CA -0.758 61.314 62.300 -0.379 0.000 0.982 299 V CB 1.964 33.516 31.823 -0.452 0.000 1.039 299 V HN -0.135 nan 8.190 nan 0.000 0.437 300 D N 1.045 121.335 120.400 -0.183 0.000 2.117 300 D HA -0.027 4.615 4.640 0.004 0.000 0.198 300 D C 0.444 176.650 176.300 -0.156 0.000 0.982 300 D CA 1.565 55.483 54.000 -0.137 0.000 0.828 300 D CB 0.266 41.012 40.800 -0.090 0.000 0.967 300 D HN 0.553 nan 8.370 nan 0.000 0.464 301 K N -0.162 120.119 120.400 -0.198 0.000 2.578 301 K HA 0.280 4.603 4.320 0.004 0.000 0.250 301 K C -1.447 174.928 176.600 -0.374 0.000 0.955 301 K CA -0.599 55.486 56.287 -0.336 0.000 0.825 301 K CB 1.502 33.755 32.500 -0.412 0.000 1.151 301 K HN 0.013 nan 8.250 nan 0.000 0.432 302 C N 5.286 124.432 119.300 -0.257 0.000 2.321 302 C HA 0.537 4.999 4.460 0.004 0.000 0.323 302 C C -0.708 174.338 174.990 0.094 0.000 1.191 302 C CA -0.711 58.304 59.018 -0.005 0.000 1.455 302 C CB -0.995 26.849 27.740 0.174 0.000 2.083 302 C HN 0.715 nan 8.230 nan 0.000 0.442 303 Y N 3.767 124.250 120.300 0.305 0.000 2.304 303 Y HA 0.373 4.925 4.550 0.003 0.000 0.328 303 Y C 0.660 176.659 175.900 0.164 0.000 1.123 303 Y CA 0.073 58.323 58.100 0.249 0.000 1.218 303 Y CB 0.760 39.353 38.460 0.222 0.000 1.207 303 Y HN 0.567 nan 8.280 nan 0.000 0.495 304 K N 3.239 123.783 120.400 0.241 0.000 2.234 304 K HA 0.509 4.831 4.320 0.004 0.000 0.277 304 K C -1.539 175.059 176.600 -0.003 0.000 1.038 304 K CA -0.447 55.826 56.287 -0.024 0.000 0.888 304 K CB 0.623 33.118 32.500 -0.007 0.000 1.091 304 K HN 0.810 nan 8.250 nan 0.000 0.467 305 C N 7.384 126.640 119.300 -0.074 0.000 2.344 305 C HA 0.505 4.967 4.460 0.004 0.000 0.326 305 C C -0.517 174.459 174.990 -0.024 0.000 1.201 305 C CA -0.886 58.117 59.018 -0.025 0.000 1.410 305 C CB -0.767 26.956 27.740 -0.029 0.000 2.070 305 C HN 0.876 nan 8.230 nan 0.000 0.445 306 I N 6.349 126.905 120.570 -0.024 0.000 2.352 306 I HA 0.301 4.473 4.170 0.004 0.000 0.290 306 I C 0.021 176.143 176.117 0.010 0.000 1.036 306 I CA 0.145 61.440 61.300 -0.008 0.000 1.336 306 I CB 1.152 39.145 38.000 -0.012 0.000 1.407 306 I HN 0.315 nan 8.210 nan 0.000 0.497 307 V N 7.608 127.550 119.914 0.046 0.000 2.347 307 V HA 0.334 4.456 4.120 0.004 0.000 0.280 307 V C 0.385 176.483 176.094 0.006 0.000 1.021 307 V CA -0.833 61.478 62.300 0.018 0.000 0.847 307 V CB 0.759 32.607 31.823 0.042 0.000 0.990 307 V HN 0.619 nan 8.190 nan 0.000 0.444 308 K N 2.581 122.973 120.400 -0.014 0.000 2.177 308 K HA 0.405 4.727 4.320 0.004 0.000 0.238 308 K C 0.054 176.630 176.600 -0.039 0.000 1.015 308 K CA -0.851 55.427 56.287 -0.015 0.000 0.922 308 K CB 1.254 33.751 32.500 -0.005 0.000 1.127 308 K HN 0.682 nan 8.250 nan 0.000 0.469 309 Q N 0.019 119.803 119.800 -0.026 0.000 2.308 309 Q HA -0.065 4.277 4.340 0.004 0.000 0.313 309 Q C 0.587 176.562 176.000 -0.042 0.000 1.075 309 Q CA 1.599 57.382 55.803 -0.033 0.000 0.995 309 Q CB -0.165 28.579 28.738 0.011 0.000 1.107 309 Q HN 0.841 nan 8.270 nan 0.000 0.380 310 G N 2.601 111.337 108.800 -0.108 0.000 2.199 310 G HA2 -0.274 3.689 3.960 0.004 0.000 0.254 310 G HA3 -0.274 3.689 3.960 0.004 0.000 0.254 310 G C -0.126 174.752 174.900 -0.037 0.000 0.982 310 G CA 0.299 45.391 45.100 -0.015 0.000 0.632 310 G HN 0.627 nan 8.290 nan 0.000 0.529 311 Q N 0.300 120.014 119.800 -0.143 0.000 2.221 311 Q HA 0.631 4.973 4.340 0.004 0.000 0.242 311 Q C -0.584 175.373 176.000 -0.072 0.000 0.940 311 Q CA 0.034 55.803 55.803 -0.057 0.000 0.896 311 Q CB 1.427 30.140 28.738 -0.042 0.000 1.226 311 Q HN 0.211 nan 8.270 nan 0.000 0.463 312 T N 1.613 116.199 114.554 0.053 0.000 2.848 312 T HA 0.477 4.830 4.350 0.004 0.000 0.285 312 T C -1.302 173.381 174.700 -0.029 0.000 0.995 312 T CA -0.607 61.535 62.100 0.070 0.000 0.970 312 T CB 1.042 70.008 68.868 0.163 0.000 0.976 312 T HN 0.295 nan 8.240 nan 0.000 0.441 313 L N 3.391 124.534 121.223 -0.132 0.000 2.322 313 L HA 0.736 5.078 4.340 0.004 0.000 0.281 313 L C -1.709 175.032 176.870 -0.214 0.000 1.014 313 L CA -0.709 54.028 54.840 -0.172 0.000 0.815 313 L CB 0.706 42.516 42.059 -0.415 0.000 1.247 313 L HN 0.589 nan 8.230 nan 0.000 0.421 314 F N 5.741 125.709 119.950 0.031 0.000 2.411 314 F HA 0.540 5.069 4.527 0.004 0.000 0.352 314 F C 0.029 175.903 175.800 0.123 0.000 1.123 314 F CA -0.475 57.636 58.000 0.185 0.000 1.044 314 F CB 1.195 40.297 39.000 0.169 0.000 1.135 314 F HN 0.221 nan 8.300 nan 0.000 0.461 315 I N 5.541 126.238 120.570 0.213 0.000 2.354 315 I HA 0.351 4.523 4.170 0.004 0.000 0.292 315 I C -2.352 173.676 176.117 -0.148 0.000 0.989 315 I CA -2.222 59.010 61.300 -0.113 0.000 1.188 315 I CB 1.664 39.490 38.000 -0.290 0.000 1.342 315 I HN 0.288 nan 8.210 nan 0.000 0.457 316 P HA 0.066 nan 4.420 nan 0.000 0.276 316 P C -0.341 176.826 177.300 -0.223 0.000 1.252 316 P CA -0.538 62.041 63.100 -0.869 0.000 0.802 316 P CB 0.645 31.825 31.700 -0.866 0.000 1.035 317 S N 0.410 115.995 115.700 -0.191 0.000 2.575 317 S HA 0.283 4.755 4.470 0.004 0.000 0.295 317 S C 1.434 176.081 174.600 0.078 0.000 1.267 317 S CA 1.250 59.416 58.200 -0.056 0.000 1.074 317 S CB -1.635 61.485 63.200 -0.134 0.000 0.829 317 S HN 0.870 nan 8.310 nan 0.000 0.497 318 G N 4.586 113.430 108.800 0.073 0.000 2.258 318 G HA2 -0.256 3.706 3.960 0.004 0.000 0.233 318 G HA3 -0.256 3.706 3.960 0.004 0.000 0.233 318 G C -0.024 174.890 174.900 0.024 0.000 1.006 318 G CA -0.058 45.053 45.100 0.019 0.000 0.620 318 G HN 0.694 nan 8.290 nan 0.000 0.511 319 W N 1.232 122.508 121.300 -0.040 0.000 2.343 319 W HA 0.523 5.185 4.660 0.003 0.000 0.337 319 W C 0.981 177.542 176.519 0.070 0.000 1.320 319 W CA 0.097 57.452 57.345 0.018 0.000 1.290 319 W CB 0.192 29.660 29.460 0.012 0.000 1.206 319 W HN 0.163 nan 8.180 nan 0.000 0.565 320 I N 5.913 126.587 120.570 0.173 0.000 2.304 320 I HA 0.234 4.406 4.170 0.004 0.000 0.291 320 I C -0.382 175.963 176.117 0.380 0.000 1.018 320 I CA -0.897 60.426 61.300 0.037 0.000 1.260 320 I CB 0.057 37.983 38.000 -0.124 0.000 1.390 320 I HN 0.328 nan 8.210 nan 0.000 0.475 321 Y N 5.006 125.375 120.300 0.115 0.000 2.562 321 Y HA 0.918 5.471 4.550 0.004 0.000 0.345 321 Y C -0.948 174.954 175.900 0.004 0.000 1.045 321 Y CA -1.124 57.111 58.100 0.226 0.000 1.028 321 Y CB 1.240 39.828 38.460 0.213 0.000 1.297 321 Y HN 0.509 nan 8.280 nan 0.000 0.463 322 A N 1.340 124.107 122.820 -0.089 0.000 2.435 322 A HA 0.947 5.269 4.320 0.004 0.000 0.296 322 A C -0.663 176.821 177.584 -0.168 0.000 1.147 322 A CA -0.341 51.424 52.037 -0.453 0.000 0.775 322 A CB 1.504 19.773 19.000 -1.218 0.000 1.340 322 A HN 1.323 nan 8.150 nan 0.000 0.427 323 T N -1.725 112.614 114.554 -0.359 0.000 2.896 323 T HA 0.676 5.028 4.350 0.004 0.000 0.297 323 T C -1.240 173.375 174.700 -0.141 0.000 1.108 323 T CA -0.554 61.349 62.100 -0.328 0.000 1.004 323 T CB 1.297 69.796 68.868 -0.615 0.000 1.159 323 T HN 1.540 nan 8.240 nan 0.000 0.499 324 L N 0.975 122.204 121.223 0.010 0.000 2.431 324 L HA 0.760 5.102 4.340 0.004 0.000 0.266 324 L C -0.848 176.035 176.870 0.020 0.000 0.978 324 L CA -0.176 54.762 54.840 0.163 0.000 0.822 324 L CB 2.550 44.829 42.059 0.366 0.000 1.310 324 L HN 0.943 nan 8.230 nan 0.000 0.409 325 T N 5.920 120.500 114.554 0.043 0.000 2.821 325 T HA 0.392 4.744 4.350 0.004 0.000 0.307 325 T C -2.239 172.484 174.700 0.038 0.000 1.034 325 T CA -0.951 61.157 62.100 0.014 0.000 0.953 325 T CB 1.348 70.230 68.868 0.023 0.000 0.968 325 T HN 0.489 nan 8.240 nan 0.000 0.462 326 P HA 0.055 nan 4.420 nan 0.000 0.231 326 P C 0.268 177.579 177.300 0.019 0.000 1.168 326 P CA 0.393 63.509 63.100 0.026 0.000 0.779 326 P CB 0.161 31.873 31.700 0.019 0.000 0.844 327 V N -5.651 114.274 119.914 0.018 0.000 3.206 327 V HA 0.509 4.631 4.120 0.004 0.000 0.305 327 V C -1.269 174.842 176.094 0.028 0.000 1.257 327 V CA -1.405 60.904 62.300 0.013 0.000 1.057 327 V CB 1.347 33.175 31.823 0.008 0.000 1.075 327 V HN -0.398 nan 8.190 nan 0.000 0.443 328 D N 1.057 121.473 120.400 0.027 0.000 2.533 328 D HA 0.333 4.976 4.640 0.004 0.000 0.236 328 D C -0.309 176.045 176.300 0.089 0.000 1.137 328 D CA 0.630 54.678 54.000 0.080 0.000 0.867 328 D CB 0.755 41.595 40.800 0.066 0.000 1.170 328 D HN 0.994 nan 8.370 nan 0.000 0.474 329 C N 3.740 123.099 119.300 0.099 0.000 2.547 329 C HA 0.682 5.144 4.460 0.004 0.000 0.313 329 C C -1.439 173.563 174.990 0.020 0.000 1.191 329 C CA -0.802 58.244 59.018 0.047 0.000 1.474 329 C CB 0.666 28.419 27.740 0.021 0.000 2.081 329 C HN 0.527 nan 8.230 nan 0.000 0.476 330 L N 5.502 126.711 121.223 -0.023 0.000 2.356 330 L HA 0.910 5.252 4.340 0.004 0.000 0.277 330 L C -0.150 176.596 176.870 -0.206 0.000 0.996 330 L CA 0.100 54.874 54.840 -0.111 0.000 0.822 330 L CB 1.294 43.299 42.059 -0.091 0.000 1.256 330 L HN 1.013 nan 8.230 nan 0.000 0.413 331 A N 3.651 126.306 122.820 -0.275 0.000 2.556 331 A HA 0.873 5.196 4.320 0.004 0.000 0.294 331 A C -1.706 175.656 177.584 -0.371 0.000 1.091 331 A CA -0.434 51.449 52.037 -0.256 0.000 0.704 331 A CB 1.064 20.072 19.000 0.013 0.000 1.300 331 A HN 0.470 nan 8.150 nan 0.000 0.406 332 F N -0.102 119.972 119.950 0.207 0.000 2.538 332 F HA 0.860 5.389 4.527 0.004 0.000 0.325 332 F C 0.598 176.243 175.800 -0.259 0.000 1.066 332 F CA -0.107 57.977 58.000 0.140 0.000 0.946 332 F CB 2.356 41.551 39.000 0.324 0.000 1.199 332 F HN 0.930 nan 8.300 nan 0.000 0.473 333 A N 0.428 122.992 122.820 -0.427 0.000 2.610 333 A HA 0.924 5.246 4.320 0.004 0.000 0.291 333 A C -0.987 175.876 177.584 -1.201 0.000 1.086 333 A CA -0.276 50.982 52.037 -1.297 0.000 0.677 333 A CB 1.630 20.004 19.000 -1.043 0.000 1.278 333 A HN 1.251 nan 8.150 nan 0.000 0.414 334 G N -0.069 107.803 108.800 -1.547 0.000 2.698 334 G HA2 0.618 4.581 3.960 0.004 0.000 0.293 334 G HA3 0.618 4.581 3.960 0.004 0.000 0.293 334 G C -1.777 172.916 174.900 -0.344 0.000 1.437 334 G CA -0.572 44.207 45.100 -0.535 0.000 0.852 334 G HN 0.752 nan 8.290 nan 0.000 0.499 335 H N -0.337 118.908 119.070 0.291 0.000 2.569 335 H HA 0.741 5.299 4.556 0.004 0.000 0.357 335 H C -0.752 174.960 175.328 0.641 0.000 1.153 335 H CA -0.379 55.912 56.048 0.405 0.000 1.193 335 H CB 2.026 32.000 29.762 0.352 0.000 1.602 335 H HN 0.629 nan 8.280 nan 0.000 0.523 336 F N -0.430 119.841 119.950 0.535 0.000 2.693 336 F HA 0.578 5.107 4.527 0.004 0.000 0.309 336 F C -2.034 173.941 175.800 0.292 0.000 1.129 336 F CA -1.182 57.084 58.000 0.443 0.000 0.948 336 F CB 1.193 40.407 39.000 0.356 0.000 1.315 336 F HN 0.184 nan 8.300 nan 0.000 0.447 337 L N 2.261 123.607 121.223 0.205 0.000 2.334 337 L HA 0.782 5.124 4.340 0.004 0.000 0.272 337 L C -0.818 175.767 176.870 -0.475 0.000 1.020 337 L CA -0.893 53.733 54.840 -0.356 0.000 0.812 337 L CB 1.999 43.733 42.059 -0.542 0.000 1.264 337 L HN 1.013 nan 8.230 nan 0.000 0.439 338 H N -2.093 116.477 119.070 -0.834 0.000 2.981 338 H HA 0.350 4.908 4.556 0.004 0.000 0.327 338 H C -0.540 174.621 175.328 -0.277 0.000 1.342 338 H CA -0.873 54.888 56.048 -0.477 0.000 1.123 338 H CB 1.006 30.837 29.762 0.115 0.000 1.851 338 H HN 0.290 nan 8.280 nan 0.000 0.531 339 S N 0.086 116.101 115.700 0.524 0.000 2.603 339 S HA 0.079 4.551 4.470 0.004 0.000 0.220 339 S C 1.368 176.274 174.600 0.510 0.000 0.967 339 S CA 0.084 58.685 58.200 0.667 0.000 0.920 339 S CB -0.140 63.513 63.200 0.755 0.000 0.773 339 S HN 0.538 nan 8.310 nan 0.000 0.529 340 L N 0.616 122.187 121.223 0.580 0.000 2.492 340 L HA 0.161 4.503 4.340 0.004 0.000 0.223 340 L C 0.621 177.638 176.870 0.244 0.000 1.132 340 L CA 0.641 55.726 54.840 0.408 0.000 0.850 340 L CB 0.032 42.348 42.059 0.429 0.000 0.966 340 L HN 0.143 nan 8.230 nan 0.000 0.454 341 S N -1.531 114.176 115.700 0.011 0.000 2.794 341 S HA 0.124 4.596 4.470 0.004 0.000 0.244 341 S C 1.237 175.771 174.600 -0.110 0.000 1.045 341 S CA -0.357 57.791 58.200 -0.086 0.000 1.114 341 S CB 0.920 64.001 63.200 -0.198 0.000 1.085 341 S HN -0.070 nan 8.310 nan 0.000 0.488 342 V N 1.779 121.704 119.914 0.018 0.000 2.287 342 V HA -0.230 3.892 4.120 0.004 0.000 0.248 342 V C 2.555 178.682 176.094 0.055 0.000 1.053 342 V CA 2.343 64.694 62.300 0.084 0.000 1.027 342 V CB -0.386 31.556 31.823 0.198 0.000 0.646 342 V HN 0.675 nan 8.190 nan 0.000 0.447 343 E N -0.253 119.975 120.200 0.047 0.000 2.051 343 E HA -0.302 4.051 4.350 0.004 0.000 0.192 343 E C 2.169 178.784 176.600 0.025 0.000 0.991 343 E CA 1.850 58.271 56.400 0.034 0.000 0.799 343 E CB -0.192 29.528 29.700 0.033 0.000 0.748 343 E HN 0.456 nan 8.360 nan 0.000 0.449 344 M N 0.842 120.445 119.600 0.005 0.000 2.229 344 M HA -0.142 4.340 4.480 0.004 0.000 0.264 344 M C 1.947 178.243 176.300 -0.006 0.000 1.063 344 M CA 1.647 56.941 55.300 -0.009 0.000 1.114 344 M CB -0.003 32.582 32.600 -0.025 0.000 1.387 344 M HN 0.091 nan 8.290 nan 0.000 0.420 345 Q N -1.074 118.719 119.800 -0.013 0.000 2.084 345 Q HA -0.198 4.144 4.340 0.004 0.000 0.202 345 Q C 2.047 178.127 176.000 0.134 0.000 0.978 345 Q CA 1.955 57.775 55.803 0.028 0.000 0.844 345 Q CB -0.263 28.474 28.738 -0.002 0.000 0.898 345 Q HN 0.475 nan 8.270 nan 0.000 0.426 346 M N 0.279 119.982 119.600 0.172 0.000 2.200 346 M HA -0.100 4.382 4.480 0.004 0.000 0.265 346 M C 1.648 178.036 176.300 0.146 0.000 1.066 346 M CA 1.568 56.999 55.300 0.217 0.000 1.127 346 M CB 0.047 32.735 32.600 0.147 0.000 1.379 346 M HN -0.020 nan 8.290 nan 0.000 0.420 347 R N -0.514 120.032 120.500 0.077 0.000 2.080 347 R HA -0.116 4.226 4.340 0.004 0.000 0.236 347 R C 2.223 178.546 176.300 0.039 0.000 1.137 347 R CA 1.693 57.822 56.100 0.048 0.000 0.943 347 R CB -1.051 29.264 30.300 0.024 0.000 0.846 347 R HN 0.476 nan 8.270 nan 0.000 0.431 348 A N 0.599 123.431 122.820 0.021 0.000 1.908 348 A HA -0.246 4.076 4.320 0.004 0.000 0.218 348 A C 2.054 179.627 177.584 -0.018 0.000 1.181 348 A CA 1.463 53.500 52.037 0.000 0.000 0.627 348 A CB -0.847 18.136 19.000 -0.027 0.000 0.818 348 A HN 0.460 nan 8.150 nan 0.000 0.445 349 Y N 0.934 121.113 120.300 -0.201 0.000 2.165 349 Y HA -0.217 4.336 4.550 0.004 0.000 0.286 349 Y C 2.263 178.104 175.900 -0.097 0.000 1.155 349 Y CA 2.203 60.130 58.100 -0.289 0.000 1.164 349 Y CB -0.330 37.834 38.460 -0.493 0.000 0.978 349 Y HN 0.525 nan 8.280 nan 0.000 0.513 350 E N -1.093 119.100 120.200 -0.013 0.000 2.106 350 E HA -0.161 4.191 4.350 0.004 0.000 0.192 350 E C 2.275 178.829 176.600 -0.077 0.000 0.984 350 E CA 1.409 57.783 56.400 -0.043 0.000 0.806 350 E CB -0.251 29.475 29.700 0.043 0.000 0.750 350 E HN 0.294 nan 8.360 nan 0.000 0.458 351 V N 1.488 121.376 119.914 -0.043 0.000 2.287 351 V HA -0.291 3.832 4.120 0.004 0.000 0.248 351 V C 2.294 178.342 176.094 -0.077 0.000 1.053 351 V CA 2.002 64.284 62.300 -0.029 0.000 1.027 351 V CB -0.455 31.393 31.823 0.041 0.000 0.646 351 V HN 0.263 nan 8.190 nan 0.000 0.447 352 E N -0.205 119.929 120.200 -0.109 0.000 2.070 352 E HA -0.242 4.111 4.350 0.004 0.000 0.197 352 E C 2.475 178.952 176.600 -0.205 0.000 1.004 352 E CA 1.196 57.507 56.400 -0.148 0.000 0.805 352 E CB -0.035 29.554 29.700 -0.185 0.000 0.744 352 E HN 0.371 nan 8.360 nan 0.000 0.451 353 R N 0.101 120.421 120.500 -0.300 0.000 2.189 353 R HA -0.033 4.309 4.340 0.004 0.000 0.223 353 R C 2.188 178.405 176.300 -0.139 0.000 1.092 353 R CA 0.654 56.601 56.100 -0.255 0.000 0.989 353 R CB -0.202 29.908 30.300 -0.316 0.000 0.876 353 R HN 0.211 nan 8.270 nan 0.000 0.457 354 R N 0.174 120.605 120.500 -0.116 0.000 2.075 354 R HA 0.076 4.418 4.340 0.004 0.000 0.226 354 R C 2.314 178.556 176.300 -0.096 0.000 1.114 354 R CA 0.715 56.765 56.100 -0.083 0.000 0.972 354 R CB -0.209 30.052 30.300 -0.064 0.000 0.869 354 R HN 0.127 nan 8.270 nan 0.000 0.437 355 L N 0.908 122.060 121.223 -0.117 0.000 2.275 355 L HA -0.074 4.268 4.340 0.004 0.000 0.215 355 L C 0.516 177.312 176.870 -0.124 0.000 1.119 355 L CA 0.843 55.600 54.840 -0.139 0.000 0.790 355 L CB -0.261 41.695 42.059 -0.172 0.000 0.919 355 L HN 0.149 nan 8.230 nan 0.000 0.443 356 K N 0.049 120.383 120.400 -0.109 0.000 3.016 356 K HA -0.216 4.107 4.320 0.004 0.000 0.262 356 K C -0.290 176.259 176.600 -0.086 0.000 1.043 356 K CA 0.643 56.876 56.287 -0.090 0.000 0.761 356 K CB -1.828 30.627 32.500 -0.076 0.000 1.230 356 K HN 0.263 nan 8.250 nan 0.000 0.485 357 L N -5.045 116.120 121.223 -0.096 0.000 2.391 357 L HA 0.887 5.230 4.340 0.004 0.000 0.266 357 L C 1.458 178.288 176.870 -0.066 0.000 1.035 357 L CA 0.229 55.015 54.840 -0.090 0.000 0.877 357 L CB 0.441 42.424 42.059 -0.127 0.000 1.504 357 L HN 0.094 nan 8.230 nan 0.000 0.503 358 G N -1.058 107.707 108.800 -0.059 0.000 4.269 358 G HA2 -0.066 3.896 3.960 0.004 0.000 0.290 358 G HA3 -0.066 3.896 3.960 0.004 0.000 0.290 358 G C 0.911 175.795 174.900 -0.026 0.000 1.570 358 G CA 1.737 46.812 45.100 -0.041 0.000 1.072 358 G HN 2.347 nan 8.290 nan 0.000 0.681 359 S N -1.439 114.254 115.700 -0.011 0.000 3.477 359 S HA 0.223 4.695 4.470 0.004 0.000 0.357 359 S C 2.253 176.856 174.600 0.004 0.000 1.083 359 S CA 2.877 61.078 58.200 0.002 0.000 1.042 359 S CB -1.970 61.227 63.200 -0.006 0.000 0.911 359 S HN 2.653 nan 8.310 nan 0.000 0.490 360 L N -3.560 117.665 121.223 0.002 0.000 2.718 360 L HA 0.870 5.213 4.340 0.004 0.000 0.247 360 L C 2.382 179.257 176.870 0.010 0.000 1.028 360 L CA 1.326 56.167 54.840 0.002 0.000 1.031 360 L CB -0.954 41.095 42.059 -0.016 0.000 1.910 360 L HN 1.233 nan 8.230 nan 0.000 0.526 361 T N -1.669 112.884 114.554 -0.002 0.000 3.054 361 T HA 0.381 4.733 4.350 0.004 0.000 0.255 361 T C 0.911 175.630 174.700 0.032 0.000 1.035 361 T CA -0.250 61.848 62.100 -0.004 0.000 0.941 361 T CB -0.057 68.775 68.868 -0.060 0.000 1.026 361 T HN 0.429 nan 8.240 nan 0.000 0.533 362 Q N 0.254 120.087 119.800 0.055 0.000 2.369 362 Q HA 0.107 4.450 4.340 0.004 0.000 0.295 362 Q C -0.711 175.388 176.000 0.164 0.000 1.075 362 Q CA -0.135 55.733 55.803 0.109 0.000 0.941 362 Q CB 0.303 29.104 28.738 0.105 0.000 1.260 362 Q HN 0.560 nan 8.270 nan 0.000 0.417 363 F N 5.240 125.252 119.950 0.103 0.000 2.434 363 F HA 0.164 4.694 4.527 0.004 0.000 0.358 363 F C -1.694 174.227 175.800 0.201 0.000 1.136 363 F CA -1.913 56.185 58.000 0.163 0.000 1.157 363 F CB 0.680 39.804 39.000 0.208 0.000 1.167 363 F HN 0.279 nan 8.300 nan 0.000 0.539 364 P HA -0.007 nan 4.420 nan 0.000 0.271 364 P C -0.602 176.888 177.300 0.318 0.000 1.216 364 P CA 0.120 63.327 63.100 0.178 0.000 0.771 364 P CB 0.611 32.335 31.700 0.040 0.000 0.864 365 N N 0.530 119.445 118.700 0.358 0.000 2.735 365 N HA -0.238 4.504 4.740 0.004 0.000 0.248 365 N C 0.612 176.461 175.510 0.564 0.000 1.083 365 N CA 0.386 53.697 53.050 0.435 0.000 0.703 365 N CB -1.404 37.391 38.487 0.512 0.000 1.005 365 N HN 0.484 nan 8.380 nan 0.000 0.550 366 F N 1.303 121.504 119.950 0.419 0.000 2.091 366 F HA -0.232 4.297 4.527 0.003 0.000 0.299 366 F C 2.173 178.018 175.800 0.074 0.000 1.103 366 F CA 2.093 60.219 58.000 0.209 0.000 1.228 366 F CB 0.036 38.976 39.000 -0.099 0.000 0.984 366 F HN 0.174 nan 8.300 nan 0.000 0.477 367 E N -0.575 119.662 120.200 0.062 0.000 2.077 367 E HA -0.181 4.171 4.350 0.004 0.000 0.193 367 E C 2.110 178.731 176.600 0.035 0.000 0.989 367 E CA 1.818 58.084 56.400 -0.224 0.000 0.800 367 E CB -0.438 28.912 29.700 -0.583 0.000 0.746 367 E HN 0.416 nan 8.360 nan 0.000 0.452 368 T N 1.266 115.926 114.554 0.177 0.000 2.665 368 T HA -0.227 4.125 4.350 0.004 0.000 0.268 368 T C 2.062 176.805 174.700 0.072 0.000 1.035 368 T CA 1.384 63.534 62.100 0.084 0.000 1.151 368 T CB -0.333 68.588 68.868 0.088 0.000 0.862 368 T HN 0.273 nan 8.240 nan 0.000 0.438 369 A N 0.755 123.834 122.820 0.430 0.000 1.908 369 A HA -0.155 4.168 4.320 0.004 0.000 0.218 369 A C 2.746 180.503 177.584 0.289 0.000 1.181 369 A CA 1.693 54.077 52.037 0.579 0.000 0.627 369 A CB -1.417 17.994 19.000 0.685 0.000 0.818 369 A HN 0.649 nan 8.150 nan 0.000 0.445 370 C N -2.672 116.678 119.300 0.084 0.000 2.413 370 C HA -0.185 4.278 4.460 0.004 0.000 0.276 370 C C 2.426 177.508 174.990 0.154 0.000 1.248 370 C CA 0.675 59.716 59.018 0.038 0.000 1.742 370 C CB -1.865 25.893 27.740 0.030 0.000 2.017 370 C HN 0.823 nan 8.230 nan 0.000 0.481 371 W N -0.687 120.688 121.300 0.126 0.000 2.335 371 W HA -0.155 4.508 4.660 0.004 0.000 0.311 371 W C 2.523 178.993 176.519 -0.081 0.000 1.213 371 W CA 1.084 58.324 57.345 -0.176 0.000 1.274 371 W CB -0.843 28.188 29.460 -0.715 0.000 1.148 371 W HN 0.289 nan 8.180 nan 0.000 0.498 372 Y N -0.456 119.925 120.300 0.134 0.000 2.207 372 Y HA -0.319 4.233 4.550 0.004 0.000 0.287 372 Y C 2.460 178.384 175.900 0.039 0.000 1.156 372 Y CA 1.785 59.962 58.100 0.129 0.000 1.182 372 Y CB -1.322 37.155 38.460 0.028 0.000 0.979 372 Y HN -0.026 nan 8.280 nan 0.000 0.521 373 M N -0.069 119.545 119.600 0.023 0.000 2.200 373 M HA 0.033 4.516 4.480 0.004 0.000 0.265 373 M C 2.252 178.475 176.300 -0.128 0.000 1.066 373 M CA 1.924 57.003 55.300 -0.368 0.000 1.127 373 M CB -0.953 31.005 32.600 -1.070 0.000 1.379 373 M HN 0.129 nan 8.290 nan 0.000 0.420 374 G N -0.083 108.802 108.800 0.142 0.000 2.418 374 G HA2 -0.262 3.701 3.960 0.004 0.000 0.217 374 G HA3 -0.262 3.701 3.960 0.004 0.000 0.217 374 G C 1.645 176.648 174.900 0.172 0.000 1.158 374 G CA 1.142 46.427 45.100 0.309 0.000 0.771 374 G HN 0.538 nan 8.290 nan 0.000 0.545 375 K N -0.161 120.349 120.400 0.183 0.000 2.002 375 K HA -0.205 4.117 4.320 0.004 0.000 0.209 375 K C 2.265 178.866 176.600 0.001 0.000 1.048 375 K CA 1.518 57.849 56.287 0.073 0.000 0.930 375 K CB -0.477 32.107 32.500 0.140 0.000 0.714 375 K HN 0.473 nan 8.250 nan 0.000 0.438 376 H N 0.926 119.915 119.070 -0.135 0.000 2.353 376 H HA -0.164 4.395 4.556 0.004 0.000 0.298 376 H C 2.035 177.224 175.328 -0.232 0.000 1.103 376 H CA 1.992 57.870 56.048 -0.284 0.000 1.293 376 H CB -0.155 29.164 29.762 -0.738 0.000 1.372 376 H HN 0.226 nan 8.280 nan 0.000 0.501 377 L N 0.173 121.168 121.223 -0.380 0.000 1.989 377 L HA -0.216 4.126 4.340 0.004 0.000 0.211 377 L C 2.986 179.766 176.870 -0.151 0.000 1.071 377 L CA 1.114 55.742 54.840 -0.354 0.000 0.749 377 L CB -0.488 41.505 42.059 -0.109 0.000 0.890 377 L HN 0.256 nan 8.230 nan 0.000 0.431 378 L N -0.008 121.218 121.223 0.005 0.000 2.127 378 L HA -0.217 4.125 4.340 0.004 0.000 0.211 378 L C 2.255 179.116 176.870 -0.014 0.000 1.089 378 L CA 1.756 56.644 54.840 0.079 0.000 0.757 378 L CB -0.453 41.625 42.059 0.031 0.000 0.899 378 L HN 0.233 nan 8.230 nan 0.000 0.434 379 E N -0.897 119.230 120.200 -0.121 0.000 2.285 379 E HA -0.055 4.297 4.350 0.004 0.000 0.194 379 E C 2.054 178.542 176.600 -0.186 0.000 0.997 379 E CA 0.714 57.035 56.400 -0.130 0.000 0.845 379 E CB -0.103 29.530 29.700 -0.111 0.000 0.782 379 E HN 0.668 nan 8.360 nan 0.000 0.491 380 A N 0.427 123.058 122.820 -0.316 0.000 1.911 380 A HA -0.015 4.307 4.320 0.004 0.000 0.212 380 A C 1.679 179.096 177.584 -0.278 0.000 1.189 380 A CA 0.288 52.115 52.037 -0.349 0.000 0.639 380 A CB -0.409 18.262 19.000 -0.549 0.000 0.839 380 A HN 0.108 nan 8.150 nan 0.000 0.449 381 F N 1.064 120.861 119.950 -0.255 0.000 2.091 381 F HA -0.193 4.336 4.527 0.004 0.000 0.299 381 F C 2.341 177.873 175.800 -0.447 0.000 1.103 381 F CA 1.984 59.818 58.000 -0.276 0.000 1.228 381 F CB -0.196 38.688 39.000 -0.193 0.000 0.984 381 F HN 0.141 nan 8.300 nan 0.000 0.477 382 K N -0.522 119.802 120.400 -0.125 0.000 2.026 382 K HA -0.105 4.218 4.320 0.004 0.000 0.208 382 K C 2.400 178.878 176.600 -0.204 0.000 1.048 382 K CA 1.257 57.424 56.287 -0.200 0.000 0.929 382 K CB -1.045 31.432 32.500 -0.038 0.000 0.713 382 K HN 0.362 nan 8.250 nan 0.000 0.439 383 G N 0.860 109.578 108.800 -0.136 0.000 2.479 383 G HA2 -0.234 3.728 3.960 0.004 0.000 0.220 383 G HA3 -0.234 3.728 3.960 0.004 0.000 0.220 383 G C 1.382 176.219 174.900 -0.105 0.000 1.115 383 G CA 0.877 45.922 45.100 -0.092 0.000 0.757 383 G HN 0.184 nan 8.290 nan 0.000 0.560 384 S N -0.145 115.439 115.700 -0.193 0.000 2.447 384 S HA -0.058 4.415 4.470 0.004 0.000 0.233 384 S C 1.770 176.337 174.600 -0.054 0.000 1.006 384 S CA 0.953 59.064 58.200 -0.149 0.000 0.957 384 S CB -0.319 62.779 63.200 -0.171 0.000 0.773 384 S HN 0.740 nan 8.310 nan 0.000 0.507 385 H N 0.811 119.896 119.070 0.026 0.000 2.482 385 H HA 0.147 4.705 4.556 0.004 0.000 0.286 385 H C 2.426 177.760 175.328 0.009 0.000 1.017 385 H CA 1.136 57.195 56.048 0.018 0.000 1.322 385 H CB 0.059 29.831 29.762 0.015 0.000 1.426 385 H HN 0.425 nan 8.280 nan 0.000 0.546 386 K N 0.605 121.064 120.400 0.098 0.000 2.459 386 K HA 0.251 4.574 4.320 0.004 0.000 0.193 386 K C 1.834 178.455 176.600 0.035 0.000 1.030 386 K CA 1.013 57.334 56.287 0.056 0.000 1.026 386 K CB -0.436 32.084 32.500 0.033 0.000 0.809 386 K HN 0.511 nan 8.250 nan 0.000 0.504 387 S N -1.133 114.585 115.700 0.031 0.000 2.539 387 S HA 0.440 4.913 4.470 0.004 0.000 0.226 387 S C 2.018 176.635 174.600 0.028 0.000 1.054 387 S CA 1.044 59.255 58.200 0.019 0.000 0.910 387 S CB 0.178 63.379 63.200 0.002 0.000 0.818 387 S HN 1.455 nan 8.310 nan 0.000 0.490 388 G N -0.036 108.792 108.800 0.047 0.000 2.175 388 G HA2 0.017 3.980 3.960 0.004 0.000 0.265 388 G HA3 0.017 3.980 3.960 0.004 0.000 0.265 388 G C 0.365 175.286 174.900 0.036 0.000 0.979 388 G CA 1.132 46.264 45.100 0.052 0.000 0.663 388 G HN 1.489 nan 8.290 nan 0.000 0.533 389 K N 0.381 120.793 120.400 0.020 0.000 2.244 389 K HA 0.741 5.063 4.320 0.004 0.000 0.263 389 K C 0.512 177.109 176.600 -0.005 0.000 1.103 389 K CA 0.466 56.757 56.287 0.007 0.000 0.966 389 K CB 0.478 32.977 32.500 -0.002 0.000 1.429 389 K HN 0.769 nan 8.250 nan 0.000 0.434 390 Q N 1.056 120.863 119.800 0.011 0.000 2.523 390 Q HA 0.163 4.506 4.340 0.004 0.000 0.283 390 Q C -0.363 175.612 176.000 -0.041 0.000 1.140 390 Q CA 0.090 55.898 55.803 0.008 0.000 0.981 390 Q CB 0.347 29.104 28.738 0.031 0.000 1.310 390 Q HN 0.693 nan 8.270 nan 0.000 0.483 391 L N 4.298 125.470 121.223 -0.084 0.000 2.326 391 L HA 0.384 4.726 4.340 0.004 0.000 0.278 391 L C -1.827 174.972 176.870 -0.118 0.000 1.092 391 L CA -2.164 52.571 54.840 -0.175 0.000 0.810 391 L CB 0.822 42.642 42.059 -0.399 0.000 1.153 391 L HN 0.697 nan 8.230 nan 0.000 0.439 392 P HA 0.028 nan 4.420 nan 0.000 0.266 392 P C -2.282 174.967 177.300 -0.084 0.000 1.193 392 P CA -1.017 62.049 63.100 -0.056 0.000 0.770 392 P CB 0.020 31.705 31.700 -0.024 0.000 0.836 393 P HA -0.214 nan 4.420 nan 0.000 0.216 393 P C 1.606 178.928 177.300 0.037 0.000 1.153 393 P CA 1.675 64.796 63.100 0.035 0.000 0.858 393 P CB -0.549 31.195 31.700 0.074 0.000 0.789 394 H N -0.775 118.319 119.070 0.041 0.000 2.423 394 H HA 0.007 4.565 4.556 0.004 0.000 0.297 394 H C 1.763 177.130 175.328 0.064 0.000 1.075 394 H CA 0.895 56.979 56.048 0.060 0.000 1.342 394 H CB -1.112 28.698 29.762 0.080 0.000 1.395 394 H HN 0.145 nan 8.280 nan 0.000 0.530 395 L N 0.749 121.649 121.223 -0.537 0.000 2.072 395 L HA -0.109 4.234 4.340 0.004 0.000 0.205 395 L C 2.933 179.705 176.870 -0.163 0.000 1.079 395 L CA 0.839 55.479 54.840 -0.334 0.000 0.752 395 L CB -0.315 41.487 42.059 -0.428 0.000 0.906 395 L HN 0.113 nan 8.230 nan 0.000 0.436 396 V N 0.023 119.863 119.914 -0.123 0.000 2.343 396 V HA -0.327 3.796 4.120 0.004 0.000 0.247 396 V C 3.055 179.196 176.094 0.078 0.000 1.051 396 V CA 2.331 64.661 62.300 0.051 0.000 1.036 396 V CB -1.187 30.697 31.823 0.101 0.000 0.654 396 V HN 0.637 nan 8.190 nan 0.000 0.451 397 Q N 0.168 119.995 119.800 0.046 0.000 2.172 397 Q HA -0.057 4.285 4.340 0.004 0.000 0.200 397 Q C 2.318 178.344 176.000 0.043 0.000 0.964 397 Q CA 1.778 57.612 55.803 0.051 0.000 0.855 397 Q CB -1.389 27.388 28.738 0.065 0.000 0.918 397 Q HN 0.681 nan 8.270 nan 0.000 0.444 398 G N 0.564 109.395 108.800 0.052 0.000 2.421 398 G HA2 -0.017 3.946 3.960 0.004 0.000 0.216 398 G HA3 -0.017 3.946 3.960 0.004 0.000 0.216 398 G C 1.922 176.821 174.900 -0.001 0.000 1.171 398 G CA 1.877 47.012 45.100 0.058 0.000 0.775 398 G HN 0.991 nan 8.290 nan 0.000 0.543 399 A N 0.928 123.763 122.820 0.025 0.000 1.892 399 A HA -0.116 4.206 4.320 0.004 0.000 0.218 399 A C 2.310 179.877 177.584 -0.027 0.000 1.188 399 A CA 2.188 54.257 52.037 0.053 0.000 0.631 399 A CB -0.477 18.695 19.000 0.287 0.000 0.822 399 A HN 0.382 nan 8.150 nan 0.000 0.447 400 K N -0.821 119.575 120.400 -0.006 0.000 2.032 400 K HA -0.146 4.177 4.320 0.004 0.000 0.209 400 K C 1.880 178.409 176.600 -0.119 0.000 1.048 400 K CA 1.731 57.989 56.287 -0.050 0.000 0.927 400 K CB -0.444 32.044 32.500 -0.019 0.000 0.712 400 K HN 0.536 nan 8.250 nan 0.000 0.441 401 I N 1.185 121.688 120.570 -0.111 0.000 2.179 401 I HA -0.301 3.872 4.170 0.004 0.000 0.242 401 I C 2.244 178.165 176.117 -0.326 0.000 1.088 401 I CA 1.260 62.467 61.300 -0.155 0.000 1.357 401 I CB -0.193 37.761 38.000 -0.076 0.000 1.051 401 I HN 0.105 nan 8.210 nan 0.000 0.409 402 L N -0.005 120.965 121.223 -0.421 0.000 2.056 402 L HA -0.219 4.124 4.340 0.004 0.000 0.207 402 L C 2.326 178.443 176.870 -1.255 0.000 1.078 402 L CA 1.174 55.473 54.840 -0.902 0.000 0.749 402 L CB -0.670 40.888 42.059 -0.835 0.000 0.901 402 L HN 0.299 nan 8.230 nan 0.000 0.433 403 N N 0.469 118.782 118.700 -0.644 0.000 2.069 403 N HA -0.150 4.592 4.740 0.004 0.000 0.191 403 N C 1.824 177.134 175.510 -0.335 0.000 1.031 403 N CA 1.567 54.408 53.050 -0.350 0.000 0.852 403 N CB -0.493 37.928 38.487 -0.109 0.000 1.018 403 N HN 0.283 nan 8.380 nan 0.000 0.423 404 G N 0.064 108.673 108.800 -0.318 0.000 2.491 404 G HA2 -0.263 3.700 3.960 0.004 0.000 0.218 404 G HA3 -0.263 3.700 3.960 0.004 0.000 0.218 404 G C 1.603 176.254 174.900 -0.415 0.000 1.180 404 G CA 1.501 46.437 45.100 -0.273 0.000 0.774 404 G HN 0.506 nan 8.290 nan 0.000 0.562 405 A N 0.416 122.838 122.820 -0.663 0.000 1.902 405 A HA 0.099 4.421 4.320 0.004 0.000 0.217 405 A C 2.192 178.947 177.584 -1.382 0.000 1.181 405 A CA 1.668 53.061 52.037 -1.073 0.000 0.623 405 A CB -0.556 17.713 19.000 -1.219 0.000 0.818 405 A HN 0.252 nan 8.150 nan 0.000 0.443 406 F N 0.286 119.611 119.950 -1.042 0.000 2.095 406 F HA -0.177 4.352 4.527 0.004 0.000 0.298 406 F C 2.514 178.179 175.800 -0.224 0.000 1.104 406 F CA 1.409 58.998 58.000 -0.685 0.000 1.232 406 F CB -1.104 37.625 39.000 -0.452 0.000 0.987 406 F HN 0.195 nan 8.300 nan 0.000 0.475 407 R N -0.445 120.049 120.500 -0.009 0.000 2.091 407 R HA -0.163 4.179 4.340 0.004 0.000 0.238 407 R C 2.477 178.787 176.300 0.017 0.000 1.136 407 R CA 1.563 57.683 56.100 0.033 0.000 0.959 407 R CB -0.971 29.321 30.300 -0.013 0.000 0.856 407 R HN 0.193 nan 8.270 nan 0.000 0.437 408 S N -0.164 115.464 115.700 -0.121 0.000 2.382 408 S HA -0.125 4.348 4.470 0.004 0.000 0.228 408 S C 1.175 175.843 174.600 0.114 0.000 1.027 408 S CA 0.910 59.073 58.200 -0.063 0.000 0.991 408 S CB -0.094 62.991 63.200 -0.191 0.000 0.823 408 S HN 0.453 nan 8.310 nan 0.000 0.469 409 W N 2.586 123.890 121.300 0.006 0.000 3.047 409 W HA 0.291 4.954 4.660 0.004 0.000 0.250 409 W C 1.045 177.668 176.519 0.174 0.000 1.314 409 W CA 0.338 57.623 57.345 -0.099 0.000 1.540 409 W CB -1.682 27.703 29.460 -0.125 0.000 1.127 409 W HN 0.363 nan 8.180 nan 0.000 0.679 410 T N -4.549 110.231 114.554 0.376 0.000 2.926 410 T HA 0.573 4.925 4.350 0.004 0.000 0.289 410 T C 1.106 175.927 174.700 0.202 0.000 1.054 410 T CA 0.207 62.487 62.100 0.301 0.000 1.015 410 T CB 2.091 71.141 68.868 0.304 0.000 1.167 410 T HN -0.056 nan 8.240 nan 0.000 0.526 411 K N -2.579 117.913 120.400 0.154 0.000 3.445 411 K HA -0.166 4.157 4.320 0.004 0.000 0.316 411 K C 0.611 177.281 176.600 0.117 0.000 1.278 411 K CA 3.002 59.356 56.287 0.112 0.000 0.976 411 K CB -2.902 29.654 32.500 0.092 0.000 1.238 411 K HN 1.573 nan 8.250 nan 0.000 0.430 416 A N -1.309 121.539 122.820 0.047 0.000 2.644 416 A HA 0.481 4.803 4.320 0.004 0.000 0.193 416 A C 1.347 178.921 177.584 -0.017 0.000 1.464 416 A CA 1.412 53.460 52.037 0.018 0.000 1.095 416 A CB 0.501 19.507 19.000 0.010 0.000 1.405 416 A HN 0.982 nan 8.150 nan 0.000 0.558 417 E N -0.613 119.540 120.200 -0.079 0.000 2.434 417 E HA 0.060 4.413 4.350 0.004 0.000 0.207 417 E C 1.267 177.816 176.600 -0.085 0.000 0.929 417 E CA 0.583 56.922 56.400 -0.103 0.000 1.001 417 E CB -0.339 29.268 29.700 -0.155 0.000 1.016 417 E HN 0.523 nan 8.360 nan 0.000 0.502 418 H N 0.550 119.644 119.070 0.040 0.000 2.423 418 H HA 0.002 4.560 4.556 0.004 0.000 0.297 418 H C 1.474 176.826 175.328 0.041 0.000 1.075 418 H CA 1.541 57.610 56.048 0.035 0.000 1.342 418 H CB 0.093 29.932 29.762 0.128 0.000 1.395 418 H HN 0.386 nan 8.280 nan 0.000 0.530 419 E N 0.650 120.928 120.200 0.131 0.000 2.204 419 E HA -0.165 4.187 4.350 0.004 0.000 0.195 419 E C 1.420 178.007 176.600 -0.021 0.000 0.990 419 E CA 0.902 57.322 56.400 0.033 0.000 0.821 419 E CB 0.100 29.809 29.700 0.016 0.000 0.750 419 E HN 0.220 nan 8.360 nan 0.000 0.477 420 D N 0.019 120.420 120.400 0.003 0.000 2.348 420 D HA -0.086 4.556 4.640 0.004 0.000 0.216 420 D C 0.851 177.147 176.300 -0.006 0.000 0.970 420 D CA 0.716 54.711 54.000 -0.008 0.000 0.889 420 D CB 0.218 41.022 40.800 0.006 0.000 0.912 420 D HN 0.258 nan 8.370 nan 0.000 0.524 421 E N -0.724 119.477 120.200 0.001 0.000 2.498 421 E HA 0.065 4.417 4.350 0.004 0.000 0.203 421 E C -0.090 176.436 176.600 -0.124 0.000 1.013 421 E CA -0.370 56.036 56.400 0.012 0.000 0.927 421 E CB 0.839 30.590 29.700 0.084 0.000 1.012 421 E HN 0.139 nan 8.360 nan 0.000 0.482 422 L N 2.770 123.830 121.223 -0.271 0.000 2.319 422 L HA 0.236 4.578 4.340 0.004 0.000 0.280 422 L C -2.520 173.980 176.870 -0.617 0.000 1.099 422 L CA -1.825 52.624 54.840 -0.652 0.000 0.828 422 L CB 0.411 42.090 42.059 -0.633 0.000 1.150 422 L HN -0.234 nan 8.230 nan 0.000 0.442 423 P HA 0.083 nan 4.420 nan 0.000 0.271 423 P C -1.083 175.983 177.300 -0.389 0.000 1.218 423 P CA -0.433 62.220 63.100 -0.745 0.000 0.780 423 P CB 0.314 31.213 31.700 -1.335 0.000 0.901 424 E N 3.344 123.405 120.200 -0.232 0.000 2.534 424 E HA -0.197 4.155 4.350 0.004 0.000 0.264 424 E C -0.287 176.255 176.600 -0.096 0.000 0.981 424 E CA 0.391 56.629 56.400 -0.270 0.000 0.948 424 E CB -0.553 28.902 29.700 -0.409 0.000 0.934 424 E HN 0.634 nan 8.360 nan 0.000 0.459 425 H N -0.553 118.545 119.070 0.047 0.000 2.992 425 H HA -0.181 4.377 4.556 0.004 0.000 0.266 425 H C -0.747 174.595 175.328 0.024 0.000 1.200 425 H CA 0.548 56.614 56.048 0.030 0.000 1.135 425 H CB -2.001 27.774 29.762 0.022 0.000 1.282 425 H HN 0.452 nan 8.280 nan 0.000 0.351 426 F N 1.313 121.175 119.950 -0.147 0.000 2.394 426 F HA 0.307 4.836 4.527 0.004 0.000 0.340 426 F C 0.705 176.369 175.800 -0.227 0.000 1.105 426 F CA -0.611 57.244 58.000 -0.241 0.000 1.124 426 F CB 0.893 39.614 39.000 -0.466 0.000 1.145 426 F HN -0.136 nan 8.300 nan 0.000 0.505 427 K N 5.692 126.009 120.400 -0.139 0.000 2.423 427 K HA 0.240 4.562 4.320 0.004 0.000 0.234 427 K C -2.114 174.420 176.600 -0.109 0.000 1.051 427 K CA -1.725 54.498 56.287 -0.107 0.000 1.021 427 K CB 1.069 33.513 32.500 -0.094 0.000 1.474 427 K HN 0.269 nan 8.250 nan 0.000 0.474 428 P HA -0.213 nan 4.420 nan 0.000 0.217 428 P C 1.113 178.437 177.300 0.039 0.000 1.162 428 P CA 1.484 64.522 63.100 -0.104 0.000 0.901 428 P CB 0.406 32.033 31.700 -0.121 0.000 0.793 429 S N -0.946 114.767 115.700 0.020 0.000 2.368 429 S HA -0.219 4.254 4.470 0.004 0.000 0.225 429 S C 2.078 176.692 174.600 0.023 0.000 1.030 429 S CA 1.507 59.730 58.200 0.037 0.000 0.999 429 S CB -0.837 62.376 63.200 0.021 0.000 0.844 429 S HN 0.193 nan 8.310 nan 0.000 0.459 430 Q N 1.033 120.828 119.800 -0.008 0.000 2.083 430 Q HA 0.031 4.373 4.340 0.004 0.000 0.198 430 Q C 2.037 178.026 176.000 -0.017 0.000 0.969 430 Q CA 0.951 56.742 55.803 -0.022 0.000 0.838 430 Q CB -0.576 28.134 28.738 -0.046 0.000 0.900 430 Q HN 0.426 nan 8.270 nan 0.000 0.436 431 L N 0.007 121.219 121.223 -0.019 0.000 1.989 431 L HA -0.138 4.205 4.340 0.004 0.000 0.211 431 L C 2.009 178.924 176.870 0.075 0.000 1.071 431 L CA 1.769 56.614 54.840 0.008 0.000 0.749 431 L CB -0.691 41.374 42.059 0.010 0.000 0.890 431 L HN 0.381 nan 8.230 nan 0.000 0.431 432 I N 0.046 120.691 120.570 0.124 0.000 2.113 432 I HA -0.395 3.777 4.170 0.004 0.000 0.242 432 I C 2.870 179.023 176.117 0.059 0.000 1.064 432 I CA 2.317 63.701 61.300 0.139 0.000 1.320 432 I CB -0.844 37.248 38.000 0.153 0.000 1.028 432 I HN 0.373 nan 8.210 nan 0.000 0.406 433 K N -0.169 120.250 120.400 0.031 0.000 2.097 433 K HA -0.187 4.135 4.320 0.004 0.000 0.205 433 K C 1.694 178.280 176.600 -0.023 0.000 1.050 433 K CA 1.947 58.235 56.287 0.000 0.000 0.938 433 K CB -0.960 31.539 32.500 -0.003 0.000 0.718 433 K HN 0.326 nan 8.250 nan 0.000 0.442 434 D N 0.282 120.670 120.400 -0.020 0.000 2.144 434 D HA -0.035 4.607 4.640 0.004 0.000 0.200 434 D C 1.863 178.117 176.300 -0.076 0.000 0.978 434 D CA 0.909 54.885 54.000 -0.041 0.000 0.833 434 D CB 0.054 40.834 40.800 -0.032 0.000 0.961 434 D HN 0.403 nan 8.370 nan 0.000 0.470 435 L N 0.354 121.547 121.223 -0.050 0.000 2.095 435 L HA 0.002 4.344 4.340 0.004 0.000 0.204 435 L C 2.469 179.233 176.870 -0.176 0.000 1.080 435 L CA 0.845 55.625 54.840 -0.099 0.000 0.759 435 L CB -0.297 41.783 42.059 0.035 0.000 0.914 435 L HN -0.066 nan 8.230 nan 0.000 0.439 436 A N 0.644 123.407 122.820 -0.095 0.000 1.908 436 A HA -0.295 4.028 4.320 0.004 0.000 0.218 436 A C 2.609 180.112 177.584 -0.135 0.000 1.181 436 A CA 2.641 54.620 52.037 -0.098 0.000 0.627 436 A CB -0.805 18.164 19.000 -0.051 0.000 0.818 436 A HN 0.342 nan 8.150 nan 0.000 0.445 437 K N -0.234 120.089 120.400 -0.128 0.000 2.025 437 K HA -0.124 4.198 4.320 0.004 0.000 0.207 437 K C 1.788 178.272 176.600 -0.193 0.000 1.049 437 K CA 1.724 57.937 56.287 -0.125 0.000 0.933 437 K CB -0.751 31.696 32.500 -0.089 0.000 0.714 437 K HN 0.607 nan 8.250 nan 0.000 0.438 438 E N 0.169 120.180 120.200 -0.316 0.000 2.110 438 E HA -0.069 4.283 4.350 0.004 0.000 0.193 438 E C 2.080 178.219 176.600 -0.768 0.000 0.988 438 E CA 1.210 57.281 56.400 -0.548 0.000 0.804 438 E CB -0.239 29.013 29.700 -0.747 0.000 0.745 438 E HN 0.659 nan 8.360 nan 0.000 0.458 439 I N 0.750 120.915 120.570 -0.676 0.000 2.315 439 I HA -0.221 3.951 4.170 0.004 0.000 0.248 439 I C 2.793 178.818 176.117 -0.153 0.000 1.117 439 I CA 0.764 61.845 61.300 -0.365 0.000 1.404 439 I CB -0.212 37.672 38.000 -0.193 0.000 1.071 439 I HN -0.001 nan 8.210 nan 0.000 0.419 440 R N 1.257 121.670 120.500 -0.146 0.000 2.080 440 R HA -0.174 4.168 4.340 0.004 0.000 0.236 440 R C 2.319 178.587 176.300 -0.054 0.000 1.137 440 R CA 1.656 57.709 56.100 -0.079 0.000 0.943 440 R CB -0.384 29.871 30.300 -0.075 0.000 0.846 440 R HN 0.344 nan 8.270 nan 0.000 0.431 441 L N 0.042 121.224 121.223 -0.068 0.000 2.083 441 L HA -0.166 4.176 4.340 0.004 0.000 0.209 441 L C 2.735 179.625 176.870 0.033 0.000 1.083 441 L CA 1.417 56.247 54.840 -0.017 0.000 0.752 441 L CB -0.582 41.478 42.059 0.003 0.000 0.899 441 L HN 0.275 nan 8.230 nan 0.000 0.433 442 S N 0.336 116.069 115.700 0.055 0.000 2.348 442 S HA -0.213 4.259 4.470 0.004 0.000 0.221 442 S C 1.800 176.445 174.600 0.074 0.000 1.033 442 S CA 1.611 59.882 58.200 0.118 0.000 1.010 442 S CB -0.170 63.172 63.200 0.236 0.000 0.891 442 S HN 0.492 nan 8.310 nan 0.000 0.442 443 E N 1.144 121.373 120.200 0.049 0.000 2.267 443 E HA -0.072 4.280 4.350 0.004 0.000 0.197 443 E C 0.334 176.948 176.600 0.024 0.000 0.998 443 E CA 0.673 57.093 56.400 0.034 0.000 0.830 443 E CB -0.169 29.542 29.700 0.019 0.000 0.751 443 E HN 0.492 nan 8.360 nan 0.000 0.491 444 N N 0.000 118.711 118.700 0.019 0.000 1.763 444 N HA 0.000 4.742 4.740 0.004 0.000 0.220 444 N CA 0.000 53.057 53.050 0.011 0.000 0.885 444 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667