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 2rj9_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVGAYKXX QDVSMRRMEM ISXXXXXRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVPKN 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.796 175.800 -0.006 0.000 0.967 62 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 62 F CB 0.000 39.001 39.000 0.001 0.000 1.145 63 M N 7.179 126.235 119.600 -0.906 0.000 2.085 63 M HA 0.443 4.899 4.480 -0.040 0.000 0.309 63 M C -1.025 174.747 176.300 -0.880 0.000 0.947 63 M CA -1.023 53.893 55.300 -0.640 0.000 0.918 63 M CB 1.079 33.458 32.600 -0.368 0.000 1.504 63 M HN 0.574 nan 8.290 nan 0.000 0.420 64 V N 2.532 122.114 119.914 -0.552 0.000 3.376 64 V HA 0.421 4.517 4.120 -0.040 0.000 0.303 64 V C 0.642 176.628 176.094 -0.180 0.000 1.100 64 V CA -0.508 61.618 62.300 -0.291 0.000 1.126 64 V CB 0.160 31.958 31.823 -0.042 0.000 1.085 64 V HN 0.842 nan 8.190 nan 0.000 0.480 65 S N 2.392 118.044 115.700 -0.079 0.000 2.560 65 S HA 0.365 4.811 4.470 -0.040 0.000 0.284 65 S C 0.054 174.636 174.600 -0.029 0.000 1.327 65 S CA -0.399 57.775 58.200 -0.044 0.000 1.055 65 S CB 0.021 63.219 63.200 -0.003 0.000 0.868 65 S HN 0.600 nan 8.310 nan 0.000 0.506 66 L N 4.690 125.899 121.223 -0.022 0.000 2.483 66 L HA 0.204 4.520 4.340 -0.040 0.000 0.276 66 L C -1.370 175.512 176.870 0.019 0.000 1.213 66 L CA -1.342 53.499 54.840 0.002 0.000 0.843 66 L CB -0.261 41.809 42.059 0.018 0.000 1.107 66 L HN 0.467 nan 8.230 nan 0.000 0.487 67 P HA 0.100 nan 4.420 nan 0.000 0.276 67 P C -0.823 176.501 177.300 0.039 0.000 1.261 67 P CA -0.818 62.300 63.100 0.030 0.000 0.800 67 P CB 0.501 32.219 31.700 0.030 0.000 1.066 68 R N 1.211 121.728 120.500 0.027 0.000 2.537 68 R HA 0.151 4.467 4.340 -0.040 0.000 0.281 68 R C -0.550 175.772 176.300 0.037 0.000 0.988 68 R CA 0.676 56.788 56.100 0.021 0.000 1.077 68 R CB -0.222 30.080 30.300 0.004 0.000 0.932 68 R HN 0.455 nan 8.270 nan 0.000 0.409 69 M N 4.348 123.972 119.600 0.040 0.000 2.378 69 M HA 0.276 4.732 4.480 -0.040 0.000 0.289 69 M C -1.337 174.924 176.300 -0.065 0.000 1.136 69 M CA -1.048 54.302 55.300 0.084 0.000 0.917 69 M CB 2.662 35.430 32.600 0.279 0.000 1.669 69 M HN 0.270 nan 8.290 nan 0.000 0.461 70 V N 3.812 123.700 119.914 -0.044 0.000 2.370 70 V HA 0.631 4.727 4.120 -0.040 0.000 0.283 70 V C -1.150 174.909 176.094 -0.058 0.000 1.023 70 V CA -0.466 61.737 62.300 -0.161 0.000 0.857 70 V CB 0.641 32.416 31.823 -0.080 0.000 0.985 70 V HN 0.813 nan 8.190 nan 0.000 0.443 71 Y N 3.473 123.772 120.300 -0.000 0.000 2.656 71 Y HA 0.825 5.352 4.550 -0.039 0.000 0.334 71 Y C -2.997 172.900 175.900 -0.005 0.000 1.179 71 Y CA -3.393 54.705 58.100 -0.003 0.000 1.050 71 Y CB 0.093 38.553 38.460 0.001 0.000 1.308 71 Y HN 0.428 nan 8.280 nan 0.000 0.456 72 P HA 0.098 nan 4.420 nan 0.000 0.268 72 P C -0.854 176.559 177.300 0.189 0.000 1.204 72 P CA -0.277 62.900 63.100 0.128 0.000 0.768 72 P CB 0.671 32.423 31.700 0.088 0.000 0.842 73 Q N 4.500 124.351 119.800 0.084 0.000 2.300 73 Q HA 0.081 4.397 4.340 -0.040 0.000 0.280 73 Q C -1.833 174.224 176.000 0.095 0.000 1.033 73 Q CA -1.415 54.442 55.803 0.090 0.000 0.903 73 Q CB 0.167 28.922 28.738 0.028 0.000 1.195 73 Q HN 0.328 nan 8.270 nan 0.000 0.386 74 P HA 0.103 nan 4.420 nan 0.000 0.271 74 P C -1.249 176.077 177.300 0.043 0.000 1.216 74 P CA 0.006 63.146 63.100 0.067 0.000 0.776 74 P CB 0.660 32.401 31.700 0.068 0.000 0.881 75 K N 2.566 122.983 120.400 0.027 0.000 2.367 75 K HA 0.182 4.479 4.320 -0.040 0.000 0.263 75 K C 1.198 177.806 176.600 0.014 0.000 1.000 75 K CA -0.812 55.486 56.287 0.018 0.000 0.891 75 K CB 1.386 33.893 32.500 0.011 0.000 1.117 75 K HN 0.092 nan 8.250 nan 0.000 0.443 76 V N 2.702 122.625 119.914 0.015 0.000 2.392 76 V HA -0.203 3.893 4.120 -0.040 0.000 0.249 76 V C 1.599 177.698 176.094 0.008 0.000 1.059 76 V CA 1.633 63.941 62.300 0.013 0.000 1.051 76 V CB -0.305 31.526 31.823 0.014 0.000 0.658 76 V HN 0.569 nan 8.190 nan 0.000 0.455 77 L N -0.579 120.647 121.223 0.005 0.000 2.741 77 L HA 0.207 4.523 4.340 -0.040 0.000 0.237 77 L C 0.160 177.029 176.870 -0.002 0.000 1.178 77 L CA 0.174 55.015 54.840 0.002 0.000 0.973 77 L CB 0.070 42.130 42.059 0.002 0.000 1.255 77 L HN 0.197 nan 8.230 nan 0.000 0.498 78 T N 0.774 115.327 114.554 -0.002 0.000 2.934 78 T HA 0.346 4.672 4.350 -0.040 0.000 0.328 78 T C -2.439 172.256 174.700 -0.009 0.000 1.068 78 T CA -1.171 60.925 62.100 -0.007 0.000 1.018 78 T CB 1.603 70.468 68.868 -0.007 0.000 1.009 78 T HN -0.169 nan 8.240 nan 0.000 0.471 79 P HA 0.215 nan 4.420 nan 0.000 0.268 79 P C 0.730 178.014 177.300 -0.027 0.000 1.205 79 P CA -0.495 62.594 63.100 -0.018 0.000 0.771 79 P CB 0.479 32.164 31.700 -0.024 0.000 0.858 80 C N 2.096 121.381 119.300 -0.026 0.000 2.396 80 C HA -0.094 4.342 4.460 -0.040 0.000 0.281 80 C C 1.123 176.077 174.990 -0.061 0.000 1.208 80 C CA 0.818 59.813 59.018 -0.039 0.000 1.754 80 C CB -0.994 26.728 27.740 -0.030 0.000 2.044 80 C HN 0.498 nan 8.230 nan 0.000 0.449 81 R N 0.952 121.406 120.500 -0.077 0.000 2.393 81 R HA 0.289 4.606 4.340 -0.040 0.000 0.315 81 R C 0.144 176.371 176.300 -0.122 0.000 0.952 81 R CA -0.127 55.895 56.100 -0.129 0.000 0.842 81 R CB 0.968 31.144 30.300 -0.206 0.000 1.163 81 R HN 0.542 nan 8.270 nan 0.000 0.450 82 K N 0.667 120.999 120.400 -0.114 0.000 2.354 82 K HA -0.010 4.286 4.320 -0.040 0.000 0.194 82 K C 0.536 177.072 176.600 -0.108 0.000 1.038 82 K CA 0.387 56.619 56.287 -0.090 0.000 1.052 82 K CB 0.606 33.068 32.500 -0.063 0.000 0.861 82 K HN 0.493 nan 8.250 nan 0.000 0.535 83 D N 0.649 120.954 120.400 -0.159 0.000 2.354 83 D HA -0.043 4.573 4.640 -0.040 0.000 0.209 83 D C 0.672 176.842 176.300 -0.218 0.000 1.015 83 D CA 0.205 54.107 54.000 -0.163 0.000 0.867 83 D CB 0.114 40.812 40.800 -0.170 0.000 0.933 83 D HN 0.009 nan 8.370 nan 0.000 0.520 84 V N -2.674 117.055 119.914 -0.308 0.000 3.147 84 V HA 0.491 4.587 4.120 -0.040 0.000 0.306 84 V C -0.826 175.151 176.094 -0.194 0.000 1.209 84 V CA -1.546 60.529 62.300 -0.375 0.000 1.023 84 V CB 2.032 33.185 31.823 -1.117 0.000 1.059 84 V HN -0.029 nan 8.190 nan 0.000 0.435 85 L N 3.430 124.653 121.223 0.000 0.000 2.360 85 L HA 0.539 4.855 4.340 -0.040 0.000 0.276 85 L C 0.918 177.909 176.870 0.202 0.000 1.121 85 L CA 0.901 55.805 54.840 0.107 0.000 0.845 85 L CB 1.505 43.681 42.059 0.196 0.000 1.143 85 L HN 0.917 nan 8.230 nan 0.000 0.452 86 V N 3.318 123.313 119.914 0.134 0.000 3.605 86 V HA 0.384 4.481 4.120 -0.040 0.000 0.284 86 V C 0.158 176.324 176.094 0.120 0.000 1.386 86 V CA 0.214 62.636 62.300 0.204 0.000 1.053 86 V CB 0.391 32.300 31.823 0.145 0.000 0.857 86 V HN 0.476 nan 8.190 nan 0.000 0.436 87 V N 1.853 121.804 119.914 0.061 0.000 2.686 87 V HA 0.683 4.779 4.120 -0.040 0.000 0.306 87 V C 0.295 176.343 176.094 -0.077 0.000 1.065 87 V CA 0.472 62.762 62.300 -0.016 0.000 0.894 87 V CB 2.224 34.038 31.823 -0.015 0.000 1.004 87 V HN 0.670 nan 8.190 nan 0.000 0.424 88 T N 4.158 118.566 114.554 -0.244 0.000 2.813 88 T HA 0.386 4.712 4.350 -0.040 0.000 0.297 88 T C -1.840 172.604 174.700 -0.428 0.000 1.036 88 T CA -1.009 60.798 62.100 -0.487 0.000 1.044 88 T CB 1.056 69.114 68.868 -1.349 0.000 0.993 88 T HN 0.559 nan 8.240 nan 0.000 0.535 89 P HA 0.071 nan 4.420 nan 0.000 0.228 89 P C 0.361 177.721 177.300 0.101 0.000 1.151 89 P CA 0.587 63.667 63.100 -0.035 0.000 0.770 89 P CB -0.241 31.520 31.700 0.103 0.000 0.786 90 W N -1.616 119.744 121.300 0.100 0.000 3.194 90 W HA 0.508 5.142 4.660 -0.044 0.000 0.408 90 W C -0.258 176.313 176.519 0.086 0.000 1.072 90 W CA -0.589 56.804 57.345 0.081 0.000 1.953 90 W CB -0.942 28.564 29.460 0.077 0.000 1.091 90 W HN -0.326 nan 8.180 nan 0.000 0.699 91 L N 0.495 121.663 121.223 -0.092 0.000 3.865 91 L HA -0.253 4.063 4.340 -0.040 0.000 0.408 91 L C 0.598 177.443 176.870 -0.041 0.000 1.209 91 L CA 0.539 55.354 54.840 -0.041 0.000 0.940 91 L CB -2.178 39.908 42.059 0.046 0.000 1.971 91 L HN 0.403 nan 8.230 nan 0.000 0.899 92 A N -0.464 122.241 122.820 -0.192 0.000 2.290 92 A HA 0.748 5.045 4.320 -0.040 0.000 0.310 92 A C -2.141 175.395 177.584 -0.081 0.000 1.202 92 A CA -1.380 50.626 52.037 -0.052 0.000 0.837 92 A CB 0.525 19.567 19.000 0.070 0.000 1.139 92 A HN 0.014 nan 8.150 nan 0.000 0.509 93 P HA 0.170 nan 4.420 nan 0.000 0.268 93 P C -0.794 176.481 177.300 -0.043 0.000 1.205 93 P CA 0.445 63.536 63.100 -0.014 0.000 0.771 93 P CB 0.356 32.051 31.700 -0.009 0.000 0.858 94 I N 2.745 123.310 120.570 -0.008 0.000 2.312 94 I HA 0.179 4.325 4.170 -0.040 0.000 0.290 94 I C -0.136 175.956 176.117 -0.042 0.000 1.008 94 I CA -0.986 60.274 61.300 -0.067 0.000 1.226 94 I CB 1.385 39.391 38.000 0.010 0.000 1.371 94 I HN -0.032 nan 8.210 nan 0.000 0.468 95 V N 6.335 126.104 119.914 -0.242 0.000 2.372 95 V HA 0.168 4.264 4.120 -0.040 0.000 0.261 95 V C -0.653 175.382 176.094 -0.098 0.000 1.055 95 V CA -0.205 62.017 62.300 -0.131 0.000 0.930 95 V CB -0.400 31.212 31.823 -0.351 0.000 1.031 95 V HN 0.576 nan 8.190 nan 0.000 0.479 96 W N 1.902 123.323 121.300 0.201 0.000 2.781 96 W HA 0.580 5.208 4.660 -0.055 0.000 0.345 96 W C 0.173 176.809 176.519 0.196 0.000 1.085 96 W CA -1.049 56.403 57.345 0.178 0.000 1.198 96 W CB 1.023 30.517 29.460 0.056 0.000 1.423 96 W HN 0.412 nan 8.180 nan 0.000 0.532 97 E N 0.736 121.151 120.200 0.357 0.000 2.465 97 E HA 0.328 4.654 4.350 -0.040 0.000 0.260 97 E C 1.066 177.645 176.600 -0.035 0.000 0.980 97 E CA 2.114 58.545 56.400 0.051 0.000 0.927 97 E CB 0.260 29.978 29.700 0.029 0.000 0.934 97 E HN 0.688 nan 8.360 nan 0.000 0.459 98 G N 2.757 111.406 108.800 -0.251 0.000 2.195 98 G HA2 -0.313 3.623 3.960 -0.040 0.000 0.224 98 G HA3 -0.313 3.623 3.960 -0.040 0.000 0.224 98 G C 0.946 175.771 174.900 -0.127 0.000 0.990 98 G CA 0.741 45.733 45.100 -0.180 0.000 0.639 98 G HN 0.813 nan 8.290 nan 0.000 0.514 99 T N -1.319 113.203 114.554 -0.052 0.000 3.057 99 T HA 0.552 4.878 4.350 -0.040 0.000 0.254 99 T C 0.681 175.460 174.700 0.132 0.000 1.094 99 T CA 0.954 63.111 62.100 0.095 0.000 1.088 99 T CB -0.144 68.876 68.868 0.253 0.000 0.934 99 T HN 1.352 nan 8.240 nan 0.000 0.497 100 F N 0.028 119.979 119.950 0.003 0.000 2.576 100 F HA 0.675 5.177 4.527 -0.042 0.000 0.313 100 F C -0.827 174.938 175.800 -0.059 0.000 1.078 100 F CA -1.981 56.002 58.000 -0.029 0.000 0.921 100 F CB 1.160 40.146 39.000 -0.023 0.000 1.232 100 F HN -0.104 nan 8.300 nan 0.000 0.459 101 N N 2.866 121.609 118.700 0.072 0.000 2.485 101 N HA 0.272 4.989 4.740 -0.040 0.000 0.243 101 N C 0.574 176.137 175.510 0.089 0.000 0.987 101 N CA -0.544 52.484 53.050 -0.036 0.000 0.940 101 N CB 0.966 39.341 38.487 -0.186 0.000 1.122 101 N HN 0.833 nan 8.380 nan 0.000 0.509 102 I N 3.388 124.035 120.570 0.128 0.000 2.493 102 I HA -0.169 3.978 4.170 -0.040 0.000 0.254 102 I C 1.154 177.323 176.117 0.086 0.000 1.160 102 I CA 1.341 62.743 61.300 0.171 0.000 1.445 102 I CB -0.111 37.943 38.000 0.089 0.000 1.086 102 I HN 0.666 nan 8.210 nan 0.000 0.433 103 D N 0.380 120.799 120.400 0.031 0.000 2.117 103 D HA -0.145 4.472 4.640 -0.040 0.000 0.198 103 D C 2.329 178.643 176.300 0.024 0.000 0.982 103 D CA 1.593 55.611 54.000 0.030 0.000 0.828 103 D CB -0.165 40.647 40.800 0.021 0.000 0.967 103 D HN 0.382 nan 8.370 nan 0.000 0.464 104 I N 0.809 121.356 120.570 -0.039 0.000 2.142 104 I HA -0.250 3.896 4.170 -0.040 0.000 0.240 104 I C 2.535 178.673 176.117 0.035 0.000 1.078 104 I CA 0.819 62.091 61.300 -0.046 0.000 1.343 104 I CB -0.351 37.554 38.000 -0.158 0.000 1.046 104 I HN -0.044 nan 8.210 nan 0.000 0.405 105 L N 0.515 121.784 121.223 0.077 0.000 2.012 105 L HA -0.254 4.062 4.340 -0.040 0.000 0.210 105 L C 2.428 179.457 176.870 0.264 0.000 1.073 105 L CA 1.365 56.309 54.840 0.175 0.000 0.748 105 L CB -0.937 41.200 42.059 0.131 0.000 0.891 105 L HN 0.336 nan 8.230 nan 0.000 0.431 106 N N -0.138 118.682 118.700 0.201 0.000 2.061 106 N HA -0.201 4.515 4.740 -0.040 0.000 0.193 106 N C 1.790 177.442 175.510 0.236 0.000 1.030 106 N CA 1.268 54.481 53.050 0.271 0.000 0.856 106 N CB -0.226 38.378 38.487 0.195 0.000 1.023 106 N HN 0.351 nan 8.380 nan 0.000 0.424 107 E N 1.198 121.478 120.200 0.133 0.000 2.058 107 E HA -0.181 4.145 4.350 -0.040 0.000 0.194 107 E C 1.973 178.611 176.600 0.063 0.000 0.997 107 E CA 0.982 57.432 56.400 0.083 0.000 0.801 107 E CB -0.246 29.485 29.700 0.050 0.000 0.746 107 E HN 0.536 nan 8.360 nan 0.000 0.450 108 Q N -0.643 119.176 119.800 0.032 0.000 2.096 108 Q HA -0.145 4.171 4.340 -0.040 0.000 0.204 108 Q C 2.096 177.993 176.000 -0.171 0.000 0.982 108 Q CA 1.415 57.149 55.803 -0.114 0.000 0.850 108 Q CB -0.192 28.416 28.738 -0.216 0.000 0.901 108 Q HN 0.247 nan 8.270 nan 0.000 0.422 109 F N -0.195 119.771 119.950 0.026 0.000 2.335 109 F HA -0.024 4.479 4.527 -0.039 0.000 0.296 109 F C 2.371 178.243 175.800 0.120 0.000 1.091 109 F CA 0.463 58.483 58.000 0.033 0.000 1.399 109 F CB 0.149 39.086 39.000 -0.104 0.000 1.067 109 F HN -0.097 nan 8.300 nan 0.000 0.520 110 R N 0.452 121.143 120.500 0.319 0.000 2.092 110 R HA -0.024 4.292 4.340 -0.040 0.000 0.231 110 R C 2.173 178.534 176.300 0.103 0.000 1.119 110 R CA 0.877 57.094 56.100 0.195 0.000 0.970 110 R CB -1.076 29.274 30.300 0.083 0.000 0.864 110 R HN 0.339 nan 8.270 nan 0.000 0.440 111 L N 1.015 122.275 121.223 0.062 0.000 2.265 111 L HA -0.149 4.168 4.340 -0.040 0.000 0.215 111 L C 1.774 178.653 176.870 0.015 0.000 1.117 111 L CA 1.010 55.860 54.840 0.018 0.000 0.782 111 L CB -0.188 41.858 42.059 -0.022 0.000 0.914 111 L HN 0.059 nan 8.230 nan 0.000 0.441 112 Q N -0.508 119.310 119.800 0.028 0.000 2.360 112 Q HA -0.009 4.307 4.340 -0.040 0.000 0.202 112 Q C 0.180 176.235 176.000 0.091 0.000 0.915 112 Q CA 0.001 55.829 55.803 0.041 0.000 0.943 112 Q CB -0.263 28.487 28.738 0.021 0.000 1.064 112 Q HN 0.493 nan 8.270 nan 0.000 0.511 113 N N 1.298 120.063 118.700 0.107 0.000 2.714 113 N HA -0.142 4.575 4.740 -0.040 0.000 0.253 113 N C -1.024 174.576 175.510 0.149 0.000 1.024 113 N CA 0.084 53.202 53.050 0.114 0.000 0.726 113 N CB -0.336 38.197 38.487 0.078 0.000 0.908 113 N HN 0.091 nan 8.380 nan 0.000 0.542 114 T N 1.414 116.099 114.554 0.220 0.000 2.888 114 T HA 0.104 4.430 4.350 -0.040 0.000 0.301 114 T C 0.327 175.145 174.700 0.197 0.000 1.001 114 T CA 0.326 62.580 62.100 0.257 0.000 1.147 114 T CB 1.060 70.149 68.868 0.368 0.000 0.931 114 T HN 0.117 nan 8.240 nan 0.000 0.541 115 T N 4.380 119.041 114.554 0.179 0.000 2.771 115 T HA 0.524 4.851 4.350 -0.040 0.000 0.281 115 T C -0.027 174.773 174.700 0.167 0.000 0.982 115 T CA -0.551 61.636 62.100 0.146 0.000 0.978 115 T CB 0.440 69.392 68.868 0.140 0.000 0.930 115 T HN 0.309 nan 8.240 nan 0.000 0.447 116 I N 2.720 123.356 120.570 0.110 0.000 2.339 116 I HA 0.497 4.643 4.170 -0.040 0.000 0.290 116 I C 0.940 177.147 176.117 0.150 0.000 0.994 116 I CA -0.310 61.064 61.300 0.122 0.000 1.191 116 I CB 1.362 39.351 38.000 -0.017 0.000 1.343 116 I HN 0.696 nan 8.210 nan 0.000 0.458 117 G N 5.908 114.821 108.800 0.188 0.000 2.356 117 G HA2 0.578 4.514 3.960 -0.040 0.000 0.298 117 G HA3 0.578 4.514 3.960 -0.040 0.000 0.298 117 G C -1.230 173.778 174.900 0.180 0.000 1.145 117 G CA -0.355 44.884 45.100 0.231 0.000 0.850 117 G HN 0.470 nan 8.290 nan 0.000 0.487 118 L N 2.529 123.851 121.223 0.165 0.000 2.343 118 L HA 0.620 4.936 4.340 -0.040 0.000 0.278 118 L C 0.507 177.508 176.870 0.220 0.000 0.996 118 L CA -0.510 54.397 54.840 0.110 0.000 0.831 118 L CB 1.916 43.931 42.059 -0.073 0.000 1.232 118 L HN 0.616 nan 8.230 nan 0.000 0.413 119 T N 2.230 116.880 114.554 0.160 0.000 2.829 119 T HA 0.744 5.070 4.350 -0.040 0.000 0.282 119 T C -0.644 174.157 174.700 0.169 0.000 0.990 119 T CA -0.694 61.546 62.100 0.233 0.000 1.028 119 T CB 1.549 70.562 68.868 0.242 0.000 0.951 119 T HN 0.550 nan 8.240 nan 0.000 0.460 120 V N 3.758 123.749 119.914 0.128 0.000 2.851 120 V HA 0.659 4.755 4.120 -0.040 0.000 0.307 120 V C -1.888 174.204 176.094 -0.003 0.000 1.129 120 V CA -1.138 61.183 62.300 0.035 0.000 0.932 120 V CB 1.836 33.503 31.823 -0.260 0.000 1.024 120 V HN 0.922 nan 8.190 nan 0.000 0.426 121 F N 4.676 124.651 119.950 0.041 0.000 2.436 121 F HA 0.817 5.321 4.527 -0.039 0.000 0.340 121 F C 0.565 176.385 175.800 0.033 0.000 1.113 121 F CA -0.307 57.740 58.000 0.079 0.000 1.022 121 F CB 2.109 41.113 39.000 0.007 0.000 1.128 121 F HN 0.621 nan 8.300 nan 0.000 0.466 122 A N 5.415 128.354 122.820 0.198 0.000 2.763 122 A HA 0.678 4.974 4.320 -0.040 0.000 0.325 122 A C -1.112 176.585 177.584 0.187 0.000 1.209 122 A CA -0.426 51.724 52.037 0.189 0.000 0.764 122 A CB -0.154 18.922 19.000 0.127 0.000 1.120 122 A HN 0.483 nan 8.150 nan 0.000 0.463 123 I N 1.747 122.425 120.570 0.180 0.000 2.460 123 I HA 0.418 4.564 4.170 -0.040 0.000 0.298 123 I C 0.871 177.086 176.117 0.163 0.000 0.989 123 I CA -0.265 61.124 61.300 0.147 0.000 1.173 123 I CB 1.060 39.130 38.000 0.117 0.000 1.338 123 I HN 0.884 nan 8.210 nan 0.000 0.456 124 K N 3.385 123.867 120.400 0.137 0.000 1.779 124 K HA -0.311 3.985 4.320 -0.040 0.000 0.128 124 K C 1.160 177.864 176.600 0.173 0.000 1.288 124 K CA 1.723 58.091 56.287 0.136 0.000 0.398 124 K CB -0.795 31.783 32.500 0.130 0.000 0.609 124 K HN 0.516 nan 8.250 nan 0.000 0.874 125 K N 0.266 120.797 120.400 0.217 0.000 2.360 125 K HA -0.102 4.194 4.320 -0.040 0.000 0.201 125 K C 1.949 178.644 176.600 0.159 0.000 1.046 125 K CA 1.611 57.989 56.287 0.151 0.000 0.945 125 K CB -0.151 32.412 32.500 0.105 0.000 0.750 125 K HN 0.311 nan 8.250 nan 0.000 0.464 126 Y N 0.475 120.853 120.300 0.131 0.000 2.616 126 Y HA -0.152 4.373 4.550 -0.041 0.000 0.296 126 Y C 2.046 178.058 175.900 0.187 0.000 1.154 126 Y CA 0.063 58.332 58.100 0.282 0.000 1.325 126 Y CB -0.157 38.485 38.460 0.303 0.000 1.007 126 Y HN -0.073 nan 8.280 nan 0.000 0.542 127 V N -2.505 117.528 119.914 0.198 0.000 2.688 127 V HA -0.274 3.823 4.120 -0.040 0.000 0.256 127 V C 2.254 178.356 176.094 0.012 0.000 1.084 127 V CA 1.490 63.849 62.300 0.099 0.000 1.103 127 V CB -1.304 30.554 31.823 0.059 0.000 0.688 127 V HN 0.331 nan 8.190 nan 0.000 0.480 128 A N 0.095 122.844 122.820 -0.118 0.000 2.019 128 A HA -0.035 4.261 4.320 -0.040 0.000 0.219 128 A C 1.892 179.293 177.584 -0.304 0.000 1.164 128 A CA 1.887 53.754 52.037 -0.282 0.000 0.644 128 A CB -0.890 17.819 19.000 -0.485 0.000 0.805 128 A HN 0.624 nan 8.150 nan 0.000 0.449 129 F N -0.621 119.319 119.950 -0.017 0.000 2.710 129 F HA 0.131 4.635 4.527 -0.038 0.000 0.298 129 F C 1.792 177.635 175.800 0.071 0.000 1.137 129 F CA 0.142 58.148 58.000 0.010 0.000 1.444 129 F CB -0.174 38.820 39.000 -0.011 0.000 1.111 129 F HN 0.095 nan 8.300 nan 0.000 0.580 130 L N 0.259 121.595 121.223 0.187 0.000 2.046 130 L HA -0.244 4.073 4.340 -0.040 0.000 0.208 130 L C 2.554 179.531 176.870 0.178 0.000 1.077 130 L CA 1.497 56.432 54.840 0.159 0.000 0.747 130 L CB -0.514 41.588 42.059 0.071 0.000 0.896 130 L HN 0.092 nan 8.230 nan 0.000 0.432 131 K N 0.299 120.766 120.400 0.112 0.000 2.002 131 K HA -0.235 4.061 4.320 -0.040 0.000 0.209 131 K C 2.135 178.804 176.600 0.115 0.000 1.048 131 K CA 1.494 57.828 56.287 0.078 0.000 0.930 131 K CB -0.182 32.342 32.500 0.038 0.000 0.714 131 K HN 0.050 nan 8.250 nan 0.000 0.438 132 L N 0.686 121.998 121.223 0.149 0.000 2.083 132 L HA -0.069 4.248 4.340 -0.040 0.000 0.209 132 L C 2.010 179.012 176.870 0.221 0.000 1.083 132 L CA 1.511 56.448 54.840 0.162 0.000 0.752 132 L CB -0.647 41.512 42.059 0.166 0.000 0.899 132 L HN 0.294 nan 8.230 nan 0.000 0.433 133 F N -0.395 119.638 119.950 0.139 0.000 2.069 133 F HA -0.249 4.254 4.527 -0.041 0.000 0.298 133 F C 2.045 177.949 175.800 0.173 0.000 1.113 133 F CA 2.032 60.144 58.000 0.186 0.000 1.214 133 F CB -0.270 38.826 39.000 0.160 0.000 0.978 133 F HN 0.034 nan 8.300 nan 0.000 0.474 134 L N 0.101 121.465 121.223 0.234 0.000 2.056 134 L HA -0.175 4.142 4.340 -0.040 0.000 0.207 134 L C 2.408 179.229 176.870 -0.081 0.000 1.078 134 L CA 1.580 56.389 54.840 -0.051 0.000 0.749 134 L CB -0.818 41.164 42.059 -0.128 0.000 0.901 134 L HN 0.186 nan 8.230 nan 0.000 0.433 135 E N -0.269 119.929 120.200 -0.003 0.000 2.077 135 E HA -0.212 4.114 4.350 -0.040 0.000 0.193 135 E C 2.196 178.800 176.600 0.006 0.000 0.989 135 E CA 1.922 58.321 56.400 -0.002 0.000 0.800 135 E CB -0.138 29.577 29.700 0.025 0.000 0.746 135 E HN 0.615 nan 8.360 nan 0.000 0.452 136 T N -0.957 113.635 114.554 0.064 0.000 2.857 136 T HA 0.055 4.381 4.350 -0.040 0.000 0.266 136 T C 2.123 176.865 174.700 0.069 0.000 1.048 136 T CA 0.817 63.009 62.100 0.152 0.000 1.139 136 T CB -0.123 68.924 68.868 0.297 0.000 0.874 136 T HN 0.135 nan 8.240 nan 0.000 0.455 137 A N 2.028 124.786 122.820 -0.103 0.000 1.940 137 A HA -0.132 4.165 4.320 -0.040 0.000 0.219 137 A C 2.440 179.900 177.584 -0.206 0.000 1.176 137 A CA 1.578 53.300 52.037 -0.525 0.000 0.631 137 A CB -0.647 18.073 19.000 -0.467 0.000 0.814 137 A HN 0.450 nan 8.150 nan 0.000 0.446 138 E N 0.146 120.305 120.200 -0.068 0.000 2.118 138 E HA -0.172 4.154 4.350 -0.040 0.000 0.195 138 E C 1.874 178.406 176.600 -0.113 0.000 0.992 138 E CA 1.357 57.739 56.400 -0.030 0.000 0.804 138 E CB -0.237 29.453 29.700 -0.017 0.000 0.741 138 E HN 0.693 nan 8.360 nan 0.000 0.458 139 K N -0.743 119.540 120.400 -0.194 0.000 2.305 139 K HA -0.030 4.266 4.320 -0.040 0.000 0.199 139 K C 1.500 177.806 176.600 -0.490 0.000 1.047 139 K CA 0.733 56.795 56.287 -0.374 0.000 0.976 139 K CB 0.234 32.415 32.500 -0.532 0.000 0.765 139 K HN 0.180 nan 8.250 nan 0.000 0.474 140 H N -2.314 116.683 119.070 -0.122 0.000 3.643 140 H HA 0.105 4.639 4.556 -0.038 0.000 0.256 140 H C -0.689 174.463 175.328 -0.292 0.000 1.107 140 H CA -0.279 55.686 56.048 -0.138 0.000 1.175 140 H CB 0.488 30.237 29.762 -0.022 0.000 1.519 140 H HN -0.026 nan 8.280 nan 0.000 0.565 141 F N 3.359 123.004 119.950 -0.509 0.000 2.361 141 F HA 0.305 4.807 4.527 -0.041 0.000 0.364 141 F C 0.576 176.151 175.800 -0.375 0.000 1.120 141 F CA -0.660 56.964 58.000 -0.626 0.000 1.102 141 F CB 0.426 38.819 39.000 -1.011 0.000 1.183 141 F HN -0.056 nan 8.300 nan 0.000 0.476 142 M N 4.691 123.798 119.600 -0.821 0.000 2.576 142 M HA -0.178 4.278 4.480 -0.040 0.000 0.200 142 M C -0.549 175.629 176.300 -0.204 0.000 0.487 142 M CA 0.323 55.250 55.300 -0.621 0.000 0.553 142 M CB -2.848 29.195 32.600 -0.927 0.000 2.042 142 M HN 0.176 nan 8.290 nan 0.000 0.758 143 V N 0.492 120.313 119.914 -0.155 0.000 2.540 143 V HA 0.373 4.469 4.120 -0.040 0.000 0.297 143 V C 1.701 177.748 176.094 -0.077 0.000 1.024 143 V CA 1.634 63.882 62.300 -0.087 0.000 1.105 143 V CB 0.763 32.547 31.823 -0.066 0.000 0.938 143 V HN 0.942 nan 8.190 nan 0.000 0.482 144 G N 3.770 112.487 108.800 -0.139 0.000 2.232 144 G HA2 -0.178 3.759 3.960 -0.040 0.000 0.226 144 G HA3 -0.178 3.759 3.960 -0.040 0.000 0.226 144 G C -0.052 174.589 174.900 -0.433 0.000 0.996 144 G CA 0.097 45.039 45.100 -0.264 0.000 0.626 144 G HN 0.791 nan 8.290 nan 0.000 0.509 145 H N 0.149 119.158 119.070 -0.101 0.000 2.595 145 H HA 0.735 5.268 4.556 -0.039 0.000 0.346 145 H C 0.670 175.944 175.328 -0.091 0.000 1.181 145 H CA -0.693 55.299 56.048 -0.094 0.000 1.242 145 H CB 0.684 30.357 29.762 -0.149 0.000 1.652 145 H HN 0.226 nan 8.280 nan 0.000 0.548 146 R N 0.905 121.444 120.500 0.065 0.000 2.442 146 R HA 0.350 4.666 4.340 -0.040 0.000 0.291 146 R C -0.971 175.327 176.300 -0.003 0.000 1.069 146 R CA -0.216 55.896 56.100 0.019 0.000 1.022 146 R CB 0.468 30.794 30.300 0.043 0.000 0.976 146 R HN 0.198 nan 8.270 nan 0.000 0.443 147 V N 2.810 122.687 119.914 -0.062 0.000 2.638 147 V HA 0.216 4.312 4.120 -0.040 0.000 0.306 147 V C -0.882 175.112 176.094 -0.166 0.000 1.052 147 V CA -0.770 61.451 62.300 -0.132 0.000 0.885 147 V CB 1.824 33.496 31.823 -0.251 0.000 0.999 147 V HN 0.789 nan 8.190 nan 0.000 0.424 148 H N 3.657 122.574 119.070 -0.255 0.000 2.800 148 H HA 0.537 5.069 4.556 -0.040 0.000 0.322 148 H C -1.419 173.630 175.328 -0.465 0.000 0.979 148 H CA -0.560 55.287 56.048 -0.335 0.000 1.277 148 H CB 0.888 30.492 29.762 -0.262 0.000 1.484 148 H HN 0.629 nan 8.280 nan 0.000 0.512 149 Y N 3.852 124.119 120.300 -0.054 0.000 2.319 149 Y HA 0.119 4.645 4.550 -0.040 0.000 0.328 149 Y C -0.596 175.143 175.900 -0.270 0.000 1.133 149 Y CA -0.289 57.764 58.100 -0.079 0.000 1.265 149 Y CB 0.601 39.055 38.460 -0.010 0.000 1.218 149 Y HN 0.572 nan 8.280 nan 0.000 0.508 150 Y N 1.884 122.293 120.300 0.182 0.000 2.388 150 Y HA 0.446 4.972 4.550 -0.040 0.000 0.328 150 Y C -0.594 175.180 175.900 -0.211 0.000 0.963 150 Y CA -1.058 57.001 58.100 -0.067 0.000 1.240 150 Y CB 0.976 39.404 38.460 -0.053 0.000 1.118 150 Y HN 0.243 nan 8.280 nan 0.000 0.484 151 V N 5.327 125.149 119.914 -0.154 0.000 2.334 151 V HA 0.222 4.319 4.120 -0.040 0.000 0.267 151 V C -0.427 175.456 176.094 -0.353 0.000 1.040 151 V CA -0.748 61.443 62.300 -0.182 0.000 0.866 151 V CB -0.223 31.545 31.823 -0.093 0.000 1.019 151 V HN 0.478 nan 8.190 nan 0.000 0.468 152 F N 3.456 123.228 119.950 -0.297 0.000 2.421 152 F HA 0.587 5.090 4.527 -0.040 0.000 0.358 152 F C 0.675 176.390 175.800 -0.142 0.000 1.115 152 F CA 0.176 57.978 58.000 -0.330 0.000 1.160 152 F CB 1.557 40.033 39.000 -0.874 0.000 1.123 152 F HN 0.450 nan 8.300 nan 0.000 0.508 153 T N 1.323 115.935 114.554 0.098 0.000 2.853 153 T HA 0.213 4.540 4.350 -0.040 0.000 0.311 153 T C 0.031 174.791 174.700 0.100 0.000 1.307 153 T CA -0.767 61.394 62.100 0.102 0.000 1.019 153 T CB 1.171 70.071 68.868 0.054 0.000 1.264 153 T HN 0.605 nan 8.240 nan 0.000 0.497 154 D N 1.709 122.169 120.400 0.100 0.000 2.339 154 D HA 0.070 4.686 4.640 -0.040 0.000 0.217 154 D C 0.298 176.629 176.300 0.052 0.000 1.050 154 D CA 0.302 54.348 54.000 0.077 0.000 0.856 154 D CB 0.264 41.111 40.800 0.078 0.000 0.922 154 D HN 0.575 nan 8.370 nan 0.000 0.518 155 Q N 0.282 120.112 119.800 0.049 0.000 3.122 155 Q HA 0.262 4.579 4.340 -0.040 0.000 0.282 155 Q C -2.183 173.830 176.000 0.022 0.000 0.947 155 Q CA -1.577 54.246 55.803 0.033 0.000 0.812 155 Q CB 2.052 30.812 28.738 0.035 0.000 1.333 155 Q HN -0.037 nan 8.270 nan 0.000 0.430 156 P HA -0.231 nan 4.420 nan 0.000 0.216 156 P C 0.973 178.272 177.300 -0.001 0.000 1.150 156 P CA 1.309 64.410 63.100 0.002 0.000 0.843 156 P CB 0.314 32.013 31.700 -0.001 0.000 0.787 157 A N -0.644 122.177 122.820 0.002 0.000 2.168 157 A HA 0.150 4.446 4.320 -0.040 0.000 0.215 157 A C 2.067 179.650 177.584 -0.001 0.000 1.152 157 A CA 1.363 53.400 52.037 -0.001 0.000 0.716 157 A CB -1.092 17.908 19.000 0.000 0.000 0.794 157 A HN 0.213 nan 8.150 nan 0.000 0.465 158 A N -0.683 122.139 122.820 0.003 0.000 2.267 158 A HA 0.436 4.732 4.320 -0.040 0.000 0.213 158 A C 0.703 178.288 177.584 0.001 0.000 1.192 158 A CA 0.015 52.054 52.037 0.003 0.000 0.851 158 A CB -0.168 18.838 19.000 0.010 0.000 0.881 158 A HN 0.197 nan 8.150 nan 0.000 0.494 159 V N 3.593 123.506 119.914 -0.001 0.000 2.529 159 V HA 0.140 4.236 4.120 -0.040 0.000 0.292 159 V C -1.798 174.289 176.094 -0.012 0.000 1.028 159 V CA -1.141 61.155 62.300 -0.007 0.000 1.074 159 V CB 0.313 32.126 31.823 -0.017 0.000 0.958 159 V HN 0.412 nan 8.190 nan 0.000 0.481 160 P HA 0.222 nan 4.420 nan 0.000 0.275 160 P C -0.582 176.705 177.300 -0.022 0.000 1.228 160 P CA -0.584 62.508 63.100 -0.013 0.000 0.786 160 P CB 0.675 32.372 31.700 -0.005 0.000 0.927 161 R N 1.600 122.088 120.500 -0.020 0.000 2.248 161 R HA 0.326 4.642 4.340 -0.040 0.000 0.337 161 R C -0.489 175.796 176.300 -0.026 0.000 1.085 161 R CA -0.448 55.638 56.100 -0.024 0.000 0.934 161 R CB 0.042 30.331 30.300 -0.018 0.000 1.034 161 R HN 0.306 nan 8.270 nan 0.000 0.465 162 V N 3.085 122.975 119.914 -0.039 0.000 2.495 162 V HA 0.194 4.290 4.120 -0.040 0.000 0.298 162 V C 0.379 176.450 176.094 -0.039 0.000 1.031 162 V CA -0.710 61.565 62.300 -0.043 0.000 0.871 162 V CB 2.203 33.985 31.823 -0.069 0.000 0.988 162 V HN 0.664 nan 8.190 nan 0.000 0.432 163 T N 6.862 121.400 114.554 -0.026 0.000 2.814 163 T HA 0.484 4.810 4.350 -0.040 0.000 0.297 163 T C -0.176 174.517 174.700 -0.013 0.000 0.956 163 T CA 0.054 62.143 62.100 -0.018 0.000 1.123 163 T CB 0.076 68.935 68.868 -0.015 0.000 0.902 163 T HN 0.337 nan 8.240 nan 0.000 0.528 164 L N 2.379 123.601 121.223 -0.001 0.000 2.334 164 L HA 0.626 4.942 4.340 -0.040 0.000 0.276 164 L C 1.199 178.076 176.870 0.011 0.000 1.014 164 L CA -1.248 53.607 54.840 0.025 0.000 0.815 164 L CB 1.346 43.440 42.059 0.058 0.000 1.268 164 L HN 0.711 nan 8.230 nan 0.000 0.428 165 G N 0.290 109.098 108.800 0.013 0.000 2.667 165 G HA2 0.173 4.110 3.960 -0.040 0.000 0.250 165 G HA3 0.173 4.110 3.960 -0.040 0.000 0.250 165 G C 0.040 174.932 174.900 -0.012 0.000 1.212 165 G CA -0.208 44.887 45.100 -0.007 0.000 0.874 165 G HN 0.532 nan 8.290 nan 0.000 0.561 166 T N -0.948 113.593 114.554 -0.022 0.000 2.937 166 T HA 0.372 4.698 4.350 -0.040 0.000 0.316 166 T C 1.681 176.362 174.700 -0.033 0.000 1.079 166 T CA 1.862 63.947 62.100 -0.026 0.000 1.131 166 T CB -0.054 68.798 68.868 -0.027 0.000 1.000 166 T HN 2.050 nan 8.240 nan 0.000 0.549 167 G N 3.653 112.432 108.800 -0.035 0.000 2.162 167 G HA2 -0.231 3.705 3.960 -0.040 0.000 0.260 167 G HA3 -0.231 3.705 3.960 -0.040 0.000 0.260 167 G C 0.072 174.940 174.900 -0.054 0.000 0.976 167 G CA 0.437 45.512 45.100 -0.040 0.000 0.655 167 G HN 0.861 nan 8.290 nan 0.000 0.533 168 R N 0.096 120.565 120.500 -0.051 0.000 2.599 168 R HA 0.638 4.954 4.340 -0.040 0.000 0.295 168 R C 0.007 176.274 176.300 -0.056 0.000 0.963 168 R CA -0.609 55.457 56.100 -0.056 0.000 0.883 168 R CB 1.539 31.841 30.300 0.003 0.000 1.171 168 R HN 0.574 nan 8.270 nan 0.000 0.450 169 Q N 2.615 122.341 119.800 -0.123 0.000 2.456 169 Q HA 0.637 4.953 4.340 -0.040 0.000 0.283 169 Q C -1.654 174.299 176.000 -0.078 0.000 1.084 169 Q CA -1.061 54.636 55.803 -0.176 0.000 0.801 169 Q CB 2.423 30.928 28.738 -0.388 0.000 1.434 169 Q HN 0.552 nan 8.270 nan 0.000 0.419 170 L N 1.211 122.413 121.223 -0.035 0.000 2.410 170 L HA 0.650 4.967 4.340 -0.040 0.000 0.270 170 L C -1.480 175.388 176.870 -0.003 0.000 0.983 170 L CA -0.348 54.526 54.840 0.057 0.000 0.822 170 L CB 2.510 44.594 42.059 0.042 0.000 1.285 170 L HN 0.831 nan 8.230 nan 0.000 0.409 171 S N 3.188 118.904 115.700 0.028 0.000 2.454 171 S HA 0.577 5.024 4.470 -0.040 0.000 0.306 171 S C -0.662 173.914 174.600 -0.039 0.000 1.100 171 S CA -0.527 57.694 58.200 0.034 0.000 1.087 171 S CB 1.910 65.197 63.200 0.145 0.000 1.019 171 S HN 0.373 nan 8.310 nan 0.000 0.480 172 V N 4.746 124.629 119.914 -0.053 0.000 2.407 172 V HA 0.401 4.497 4.120 -0.040 0.000 0.278 172 V C -0.781 175.237 176.094 -0.126 0.000 1.037 172 V CA -0.622 61.621 62.300 -0.094 0.000 0.900 172 V CB 1.027 32.817 31.823 -0.055 0.000 0.983 172 V HN 0.611 nan 8.190 nan 0.000 0.459 173 L N 4.604 125.686 121.223 -0.234 0.000 2.319 173 L HA 0.512 4.828 4.340 -0.040 0.000 0.281 173 L C 0.113 176.945 176.870 -0.064 0.000 1.005 173 L CA -0.278 54.433 54.840 -0.216 0.000 0.828 173 L CB 1.286 43.035 42.059 -0.517 0.000 1.227 173 L HN 0.713 nan 8.230 nan 0.000 0.415 174 E N 2.483 122.685 120.200 0.004 0.000 2.338 174 E HA 0.486 4.812 4.350 -0.040 0.000 0.272 174 E C -0.617 176.047 176.600 0.106 0.000 1.029 174 E CA -0.317 56.112 56.400 0.049 0.000 0.872 174 E CB 1.426 31.144 29.700 0.030 0.000 1.015 174 E HN 0.466 nan 8.360 nan 0.000 0.417 175 V N 0.734 120.729 119.914 0.134 0.000 3.158 175 V HA 0.809 4.905 4.120 -0.040 0.000 0.311 175 V C 0.328 176.487 176.094 0.109 0.000 1.181 175 V CA -0.620 61.771 62.300 0.153 0.000 1.054 175 V CB 1.254 33.219 31.823 0.236 0.000 1.085 175 V HN 0.693 nan 8.190 nan 0.000 0.446 176 G N -0.332 108.525 108.800 0.095 0.000 2.539 176 G HA2 0.647 4.583 3.960 -0.040 0.000 0.258 176 G HA3 0.647 4.583 3.960 -0.040 0.000 0.258 176 G C -0.186 174.758 174.900 0.074 0.000 1.202 176 G CA -0.086 45.036 45.100 0.036 0.000 0.851 176 G HN 1.625 nan 8.290 nan 0.000 0.556 177 A N 0.452 123.280 122.820 0.014 0.000 2.312 177 A HA 0.713 5.009 4.320 -0.040 0.000 0.326 177 A C -1.202 176.365 177.584 -0.028 0.000 1.172 177 A CA -0.563 51.511 52.037 0.063 0.000 0.821 177 A CB 0.763 19.796 19.000 0.055 0.000 1.166 177 A HN 0.595 nan 8.150 nan 0.000 0.493 178 Y N 1.296 121.595 120.300 -0.002 0.000 2.419 178 Y HA 0.376 4.903 4.550 -0.039 0.000 0.328 178 Y C 1.008 176.900 175.900 -0.014 0.000 1.162 178 Y CA -0.111 57.980 58.100 -0.014 0.000 1.174 178 Y CB 1.425 39.864 38.460 -0.034 0.000 1.228 178 Y HN 0.661 nan 8.280 nan 0.000 0.473 183 D N 0.665 120.930 120.400 -0.225 0.000 2.097 183 D HA -0.082 4.535 4.640 -0.040 0.000 0.197 183 D C 1.807 177.877 176.300 -0.384 0.000 0.984 183 D CA 1.679 55.499 54.000 -0.300 0.000 0.826 183 D CB 0.136 40.807 40.800 -0.215 0.000 0.973 183 D HN 0.072 nan 8.370 nan 0.000 0.460 184 V N 0.967 120.742 119.914 -0.232 0.000 2.287 184 V HA -0.246 3.850 4.120 -0.040 0.000 0.248 184 V C 2.660 178.581 176.094 -0.288 0.000 1.053 184 V CA 1.979 64.159 62.300 -0.200 0.000 1.027 184 V CB -0.665 31.091 31.823 -0.111 0.000 0.646 184 V HN 0.182 nan 8.190 nan 0.000 0.447 185 S N -1.060 114.483 115.700 -0.262 0.000 2.356 185 S HA -0.231 4.216 4.470 -0.040 0.000 0.223 185 S C 2.036 176.484 174.600 -0.253 0.000 1.032 185 S CA 2.115 60.170 58.200 -0.241 0.000 1.005 185 S CB -0.277 62.834 63.200 -0.148 0.000 0.867 185 S HN 0.477 nan 8.310 nan 0.000 0.449 186 M N 0.635 120.092 119.600 -0.237 0.000 2.086 186 M HA -0.023 4.433 4.480 -0.040 0.000 0.261 186 M C 2.017 178.147 176.300 -0.284 0.000 1.067 186 M CA 1.210 56.389 55.300 -0.202 0.000 1.116 186 M CB -0.264 32.243 32.600 -0.155 0.000 1.348 186 M HN 0.151 nan 8.290 nan 0.000 0.407 187 R N 0.461 120.725 120.500 -0.392 0.000 2.341 187 R HA -0.059 4.257 4.340 -0.040 0.000 0.213 187 R C 1.741 177.769 176.300 -0.454 0.000 1.082 187 R CA 0.720 56.567 56.100 -0.421 0.000 1.017 187 R CB -1.031 28.943 30.300 -0.545 0.000 0.860 187 R HN 0.510 nan 8.270 nan 0.000 0.473 188 R N -0.055 120.081 120.500 -0.608 0.000 2.091 188 R HA -0.021 4.295 4.340 -0.040 0.000 0.238 188 R C 2.069 178.121 176.300 -0.414 0.000 1.136 188 R CA 1.232 56.795 56.100 -0.894 0.000 0.959 188 R CB -0.251 29.424 30.300 -1.041 0.000 0.856 188 R HN 0.100 nan 8.270 nan 0.000 0.437 189 M N 0.695 120.131 119.600 -0.273 0.000 2.080 189 M HA -0.193 4.263 4.480 -0.040 0.000 0.260 189 M C 2.188 178.353 176.300 -0.225 0.000 1.068 189 M CA 1.611 56.808 55.300 -0.171 0.000 1.109 189 M CB -0.974 31.540 32.600 -0.144 0.000 1.342 189 M HN 0.239 nan 8.290 nan 0.000 0.405 190 E N 0.245 120.222 120.200 -0.371 0.000 2.031 190 E HA -0.197 4.129 4.350 -0.040 0.000 0.193 190 E C 2.047 178.456 176.600 -0.318 0.000 0.994 190 E CA 1.388 57.432 56.400 -0.593 0.000 0.800 190 E CB -0.033 29.192 29.700 -0.791 0.000 0.752 190 E HN 0.467 nan 8.360 nan 0.000 0.447 191 M N 0.250 119.707 119.600 -0.239 0.000 2.159 191 M HA -0.129 4.327 4.480 -0.040 0.000 0.263 191 M C 2.295 178.515 176.300 -0.134 0.000 1.063 191 M CA 1.244 56.449 55.300 -0.159 0.000 1.110 191 M CB -0.167 32.375 32.600 -0.097 0.000 1.374 191 M HN 0.192 nan 8.290 nan 0.000 0.411 192 I N -0.410 120.123 120.570 -0.062 0.000 2.252 192 I HA -0.172 3.975 4.170 -0.040 0.000 0.245 192 I C 1.781 177.969 176.117 0.118 0.000 1.102 192 I CA 0.429 61.784 61.300 0.092 0.000 1.385 192 I CB -0.467 37.586 38.000 0.088 0.000 1.064 192 I HN 0.284 nan 8.210 nan 0.000 0.414 200 F N 2.507 122.383 119.950 -0.124 0.000 2.120 200 F HA -0.086 4.418 4.527 -0.039 0.000 0.300 200 F C 2.239 178.011 175.800 -0.047 0.000 1.095 200 F CA 1.504 59.425 58.000 -0.131 0.000 1.249 200 F CB -0.676 38.226 39.000 -0.165 0.000 0.995 200 F HN 0.074 nan 8.300 nan 0.000 0.480 201 L N -0.245 121.068 121.223 0.151 0.000 2.127 201 L HA -0.251 4.066 4.340 -0.040 0.000 0.211 201 L C 2.480 179.391 176.870 0.068 0.000 1.089 201 L CA 1.746 56.635 54.840 0.082 0.000 0.757 201 L CB -0.822 41.266 42.059 0.047 0.000 0.899 201 L HN 0.250 nan 8.230 nan 0.000 0.434 202 S N -1.753 113.986 115.700 0.066 0.000 2.470 202 S HA -0.034 4.412 4.470 -0.040 0.000 0.225 202 S C 1.572 176.230 174.600 0.098 0.000 1.006 202 S CA 0.371 58.609 58.200 0.064 0.000 0.934 202 S CB 0.015 63.242 63.200 0.045 0.000 0.778 202 S HN 0.499 nan 8.310 nan 0.000 0.517 203 E N 0.590 120.874 120.200 0.140 0.000 2.413 203 E HA 0.231 4.558 4.350 -0.040 0.000 0.203 203 E C 0.268 176.998 176.600 0.217 0.000 0.957 203 E CA 0.344 56.864 56.400 0.199 0.000 0.950 203 E CB 1.381 31.240 29.700 0.264 0.000 0.957 203 E HN 0.547 nan 8.360 nan 0.000 0.497 204 V N -1.956 118.071 119.914 0.189 0.000 3.114 204 V HA 0.344 4.440 4.120 -0.040 0.000 0.308 204 V C -0.362 175.782 176.094 0.083 0.000 1.168 204 V CA -0.852 61.548 62.300 0.167 0.000 1.015 204 V CB 2.275 34.224 31.823 0.211 0.000 1.050 204 V HN -0.202 nan 8.190 nan 0.000 0.433 205 D N -0.006 120.431 120.400 0.062 0.000 2.259 205 D HA 0.172 4.789 4.640 -0.040 0.000 0.216 205 D C -0.315 175.783 176.300 -0.336 0.000 0.961 205 D CA 1.687 55.620 54.000 -0.110 0.000 0.878 205 D CB 0.331 41.099 40.800 -0.053 0.000 1.009 205 D HN 0.652 nan 8.370 nan 0.000 0.490 206 Y N -0.182 120.152 120.300 0.057 0.000 2.524 206 Y HA 0.518 5.045 4.550 -0.039 0.000 0.344 206 Y C -0.087 175.819 175.900 0.010 0.000 1.012 206 Y CA -0.830 57.296 58.100 0.043 0.000 1.068 206 Y CB 2.151 40.645 38.460 0.056 0.000 1.249 206 Y HN -0.322 nan 8.280 nan 0.000 0.468 207 L N 2.619 123.919 121.223 0.129 0.000 2.362 207 L HA 0.715 5.032 4.340 -0.040 0.000 0.275 207 L C -1.264 175.625 176.870 0.032 0.000 0.998 207 L CA -1.046 53.781 54.840 -0.021 0.000 0.820 207 L CB 1.899 43.807 42.059 -0.251 0.000 1.270 207 L HN 0.354 nan 8.230 nan 0.000 0.415 208 V N 1.859 121.806 119.914 0.055 0.000 2.495 208 V HA 0.396 4.492 4.120 -0.040 0.000 0.298 208 V C -0.677 175.353 176.094 -0.105 0.000 1.031 208 V CA -0.535 61.823 62.300 0.096 0.000 0.871 208 V CB 1.868 33.900 31.823 0.348 0.000 0.988 208 V HN 0.811 nan 8.190 nan 0.000 0.432 209 C N 5.417 124.520 119.300 -0.327 0.000 2.322 209 C HA 0.789 5.225 4.460 -0.040 0.000 0.324 209 C C 0.046 174.837 174.990 -0.332 0.000 1.249 209 C CA -0.779 57.966 59.018 -0.456 0.000 1.453 209 C CB 0.547 27.658 27.740 -1.047 0.000 2.145 209 C HN 0.788 nan 8.230 nan 0.000 0.466 210 V N 0.053 119.902 119.914 -0.107 0.000 3.040 210 V HA 0.688 4.785 4.120 -0.040 0.000 0.312 210 V C -0.739 175.393 176.094 0.064 0.000 1.115 210 V CA -0.557 61.748 62.300 0.008 0.000 0.998 210 V CB 1.655 33.487 31.823 0.015 0.000 1.042 210 V HN 0.595 nan 8.190 nan 0.000 0.433 211 D N 0.921 121.369 120.400 0.081 0.000 2.382 211 D HA 0.260 4.876 4.640 -0.040 0.000 0.240 211 D C 0.653 176.909 176.300 -0.074 0.000 1.146 211 D CA 0.324 54.324 54.000 0.000 0.000 0.897 211 D CB 1.943 42.715 40.800 -0.045 0.000 1.197 211 D HN 0.505 nan 8.370 nan 0.000 0.432 212 V N 1.390 121.207 119.914 -0.162 0.000 3.174 212 V HA -0.067 4.029 4.120 -0.040 0.000 0.254 212 V C 0.328 176.294 176.094 -0.213 0.000 1.120 212 V CA 0.623 62.725 62.300 -0.329 0.000 1.114 212 V CB -0.161 31.548 31.823 -0.191 0.000 0.756 212 V HN 0.560 nan 8.190 nan 0.000 0.467 213 D N 1.213 121.367 120.400 -0.411 0.000 2.934 213 D HA 0.166 4.782 4.640 -0.040 0.000 0.237 213 D C 0.001 176.002 176.300 -0.499 0.000 1.158 213 D CA 0.132 53.541 54.000 -0.984 0.000 0.971 213 D CB 0.098 40.135 40.800 -1.271 0.000 1.123 213 D HN 0.268 nan 8.370 nan 0.000 0.467 214 M N 0.765 120.231 119.600 -0.223 0.000 2.644 214 M HA 0.343 4.799 4.480 -0.040 0.000 0.273 214 M C -0.746 175.519 176.300 -0.058 0.000 1.253 214 M CA -0.502 54.614 55.300 -0.307 0.000 0.852 214 M CB 2.614 34.821 32.600 -0.656 0.000 1.708 214 M HN 0.223 nan 8.290 nan 0.000 0.471 215 E N 0.541 120.626 120.200 -0.191 0.000 2.356 215 E HA 0.671 4.997 4.350 -0.040 0.000 0.275 215 E C -1.760 174.825 176.600 -0.024 0.000 0.904 215 E CA -0.680 55.715 56.400 -0.007 0.000 0.757 215 E CB 1.901 31.639 29.700 0.063 0.000 1.232 215 E HN 0.336 nan 8.360 nan 0.000 0.442 216 F N 1.586 121.645 119.950 0.181 0.000 2.427 216 F HA 0.340 4.845 4.527 -0.038 0.000 0.352 216 F C 1.551 177.364 175.800 0.021 0.000 1.100 216 F CA -0.330 57.766 58.000 0.159 0.000 1.191 216 F CB 1.029 40.105 39.000 0.127 0.000 1.128 216 F HN 0.436 nan 8.300 nan 0.000 0.533 217 R N 0.452 120.926 120.500 -0.044 0.000 2.373 217 R HA 0.169 4.485 4.340 -0.040 0.000 0.221 217 R C -0.431 175.503 176.300 -0.611 0.000 0.893 217 R CA 0.078 56.045 56.100 -0.223 0.000 1.049 217 R CB 0.457 30.686 30.300 -0.118 0.000 1.119 217 R HN 0.573 nan 8.270 nan 0.000 0.535 218 D N -0.973 118.997 120.400 -0.717 0.000 2.665 218 D HA 0.018 4.634 4.640 -0.040 0.000 0.287 218 D C -1.425 174.786 176.300 -0.148 0.000 1.266 218 D CA -0.804 52.925 54.000 -0.452 0.000 0.830 218 D CB 0.965 41.677 40.800 -0.146 0.000 1.356 218 D HN -0.018 nan 8.370 nan 0.000 0.437 219 H N -0.047 119.036 119.070 0.020 0.000 3.192 219 H HA 0.289 4.821 4.556 -0.041 0.000 0.295 219 H C -0.831 174.554 175.328 0.095 0.000 0.943 219 H CA 0.865 56.980 56.048 0.110 0.000 1.416 219 H CB 0.199 30.033 29.762 0.120 0.000 1.434 219 H HN -0.059 nan 8.280 nan 0.000 0.565 220 V N 6.153 125.885 119.914 -0.305 0.000 2.447 220 V HA 0.532 4.628 4.120 -0.040 0.000 0.292 220 V C 0.681 176.429 176.094 -0.575 0.000 1.021 220 V CA 0.175 62.404 62.300 -0.118 0.000 0.850 220 V CB 1.304 33.337 31.823 0.350 0.000 1.005 220 V HN 1.036 nan 8.190 nan 0.000 0.426 221 G N 2.121 110.556 108.800 -0.607 0.000 3.166 221 G HA2 0.520 4.457 3.960 -0.040 0.000 0.267 221 G HA3 0.520 4.457 3.960 -0.040 0.000 0.267 221 G C 0.858 175.416 174.900 -0.569 0.000 1.256 221 G CA 0.220 44.945 45.100 -0.625 0.000 0.859 221 G HN 0.840 nan 8.290 nan 0.000 0.590 222 V N -0.466 119.078 119.914 -0.617 0.000 2.913 222 V HA -0.048 4.048 4.120 -0.040 0.000 0.260 222 V C 2.305 177.879 176.094 -0.867 0.000 1.098 222 V CA 2.369 64.084 62.300 -0.975 0.000 1.121 222 V CB -0.618 30.456 31.823 -1.249 0.000 0.714 222 V HN 0.763 nan 8.190 nan 0.000 0.487 223 E N 2.931 122.760 120.200 -0.617 0.000 2.273 223 E HA -0.289 4.037 4.350 -0.040 0.000 0.198 223 E C 1.998 178.175 176.600 -0.705 0.000 1.002 223 E CA 2.427 58.408 56.400 -0.699 0.000 0.828 223 E CB -0.793 28.159 29.700 -1.246 0.000 0.747 223 E HN 0.898 nan 8.360 nan 0.000 0.491 224 I N -1.466 118.635 120.570 -0.781 0.000 3.059 224 I HA 0.110 4.256 4.170 -0.040 0.000 0.270 224 I C 1.034 176.636 176.117 -0.858 0.000 1.238 224 I CA -0.131 60.588 61.300 -0.970 0.000 1.478 224 I CB -0.136 37.171 38.000 -1.155 0.000 1.097 224 I HN -0.151 nan 8.210 nan 0.000 0.455 225 L N 1.855 122.611 121.223 -0.777 0.000 2.397 225 L HA 0.443 4.760 4.340 -0.040 0.000 0.271 225 L C 0.242 176.926 176.870 -0.309 0.000 1.148 225 L CA 0.312 54.704 54.840 -0.746 0.000 0.825 225 L CB 0.951 42.165 42.059 -1.408 0.000 1.117 225 L HN 0.240 nan 8.230 nan 0.000 0.456 226 T N 1.623 116.163 114.554 -0.022 0.000 2.726 226 T HA 0.191 4.518 4.350 -0.040 0.000 0.314 226 T C -2.373 172.570 174.700 0.405 0.000 1.836 226 T CA -0.659 61.582 62.100 0.234 0.000 0.999 226 T CB 1.345 70.299 68.868 0.143 0.000 1.800 226 T HN 0.199 nan 8.240 nan 0.000 0.507 227 P HA 0.106 nan 4.420 nan 0.000 0.216 227 P C -0.248 177.177 177.300 0.209 0.000 1.153 227 P CA 0.831 64.076 63.100 0.242 0.000 0.858 227 P CB 0.181 31.979 31.700 0.164 0.000 0.789 228 L N -1.476 119.870 121.223 0.205 0.000 2.562 228 L HA 0.480 4.796 4.340 -0.040 0.000 0.266 228 L C -1.495 175.485 176.870 0.184 0.000 0.949 228 L CA -1.180 53.739 54.840 0.132 0.000 0.879 228 L CB 0.973 43.092 42.059 0.100 0.000 1.278 228 L HN -0.139 nan 8.230 nan 0.000 0.404 229 F N 2.396 122.372 119.950 0.044 0.000 2.588 229 F HA 1.028 5.530 4.527 -0.042 0.000 0.314 229 F C -0.026 175.752 175.800 -0.037 0.000 1.069 229 F CA -0.508 57.478 58.000 -0.023 0.000 0.931 229 F CB 1.671 40.604 39.000 -0.111 0.000 1.260 229 F HN 0.615 nan 8.300 nan 0.000 0.465 230 G N 0.209 109.085 108.800 0.127 0.000 2.600 230 G HA2 0.616 4.552 3.960 -0.040 0.000 0.303 230 G HA3 0.616 4.552 3.960 -0.040 0.000 0.303 230 G C -1.770 173.273 174.900 0.240 0.000 1.253 230 G CA -1.113 44.021 45.100 0.057 0.000 0.974 230 G HN 0.762 nan 8.290 nan 0.000 0.483 231 T N 1.023 115.736 114.554 0.265 0.000 2.824 231 T HA 0.414 4.740 4.350 -0.040 0.000 0.282 231 T C 0.179 175.003 174.700 0.208 0.000 0.993 231 T CA -0.326 61.854 62.100 0.134 0.000 0.967 231 T CB 1.291 70.204 68.868 0.075 0.000 0.960 231 T HN 0.335 nan 8.240 nan 0.000 0.441 232 L N 3.917 125.178 121.223 0.063 0.000 2.477 232 L HA 0.132 4.449 4.340 -0.040 0.000 0.272 232 L C 1.130 178.140 176.870 0.233 0.000 1.157 232 L CA -0.496 54.392 54.840 0.079 0.000 0.889 232 L CB 0.061 42.103 42.059 -0.029 0.000 1.158 232 L HN 0.614 nan 8.230 nan 0.000 0.473 233 H N 7.192 126.397 119.070 0.225 0.000 3.004 233 H HA 0.026 4.560 4.556 -0.036 0.000 0.316 233 H C -1.619 173.900 175.328 0.319 0.000 1.014 233 H CA -1.537 54.694 56.048 0.304 0.000 1.454 233 H CB 1.394 31.469 29.762 0.522 0.000 1.472 233 H HN 0.399 nan 8.280 nan 0.000 0.571 234 P HA -0.075 nan 4.420 nan 0.000 0.222 234 P C 1.023 178.501 177.300 0.296 0.000 1.147 234 P CA 0.728 64.025 63.100 0.328 0.000 0.790 234 P CB 0.424 31.990 31.700 -0.223 0.000 0.780 235 S N -1.609 114.225 115.700 0.223 0.000 2.527 235 S HA 0.149 4.595 4.470 -0.040 0.000 0.222 235 S C 0.914 175.100 174.600 -0.691 0.000 0.985 235 S CA 0.485 58.447 58.200 -0.397 0.000 0.921 235 S CB -0.535 62.188 63.200 -0.794 0.000 0.772 235 S HN 0.185 nan 8.310 nan 0.000 0.529 236 F N -0.636 119.368 119.950 0.089 0.000 2.798 236 F HA 0.230 4.721 4.527 -0.060 0.000 0.328 236 F C 1.309 177.212 175.800 0.172 0.000 1.098 236 F CA -0.942 57.081 58.000 0.038 0.000 1.172 236 F CB -0.019 38.911 39.000 -0.116 0.000 1.072 236 F HN 0.235 nan 8.300 nan 0.000 0.555 237 Y N -0.838 119.671 120.300 0.349 0.000 2.421 237 Y HA 0.157 4.737 4.550 0.050 0.000 0.292 237 Y C 1.835 177.946 175.900 0.352 0.000 1.136 237 Y CA 1.132 59.442 58.100 0.350 0.000 1.255 237 Y CB -1.101 37.550 38.460 0.318 0.000 0.991 237 Y HN -0.017 nan 8.280 nan 0.000 0.552 238 G N -0.129 108.509 108.800 -0.269 0.000 3.088 238 G HA2 0.160 4.096 3.960 -0.040 0.000 0.217 238 G HA3 0.160 4.096 3.960 -0.040 0.000 0.217 238 G C -0.047 174.871 174.900 0.029 0.000 1.159 238 G CA -0.097 44.935 45.100 -0.112 0.000 0.760 238 G HN 0.280 nan 8.290 nan 0.000 0.550 239 S N 0.438 116.228 115.700 0.150 0.000 2.616 239 S HA 0.514 4.960 4.470 -0.040 0.000 0.277 239 S C 0.601 175.183 174.600 -0.030 0.000 1.234 239 S CA -0.548 57.721 58.200 0.115 0.000 1.028 239 S CB 1.551 64.918 63.200 0.278 0.000 0.988 239 S HN 0.475 nan 8.310 nan 0.000 0.522 240 S N 1.347 116.937 115.700 -0.183 0.000 2.603 240 S HA 0.212 4.659 4.470 -0.040 0.000 0.268 240 S C 1.187 175.313 174.600 -0.790 0.000 1.317 240 S CA -0.764 57.235 58.200 -0.335 0.000 1.012 240 S CB 0.534 63.613 63.200 -0.200 0.000 0.926 240 S HN 0.812 nan 8.310 nan 0.000 0.539 241 R N 1.052 121.047 120.500 -0.843 0.000 2.115 241 R HA -0.079 4.237 4.340 -0.040 0.000 0.230 241 R C 1.499 177.388 176.300 -0.686 0.000 1.111 241 R CA 1.354 56.745 56.100 -1.182 0.000 0.976 241 R CB -0.643 29.376 30.300 -0.467 0.000 0.870 241 R HN 0.768 nan 8.270 nan 0.000 0.445 242 E N 1.600 121.571 120.200 -0.381 0.000 2.268 242 E HA -0.109 4.217 4.350 -0.040 0.000 0.195 242 E C 1.805 178.279 176.600 -0.210 0.000 0.995 242 E CA 1.246 57.519 56.400 -0.211 0.000 0.836 242 E CB -0.206 29.419 29.700 -0.125 0.000 0.763 242 E HN 0.519 nan 8.360 nan 0.000 0.491 243 A N 1.286 123.939 122.820 -0.279 0.000 2.067 243 A HA 0.078 4.374 4.320 -0.040 0.000 0.217 243 A C 1.028 178.512 177.584 -0.167 0.000 1.156 243 A CA -0.238 51.703 52.037 -0.160 0.000 0.683 243 A CB -0.641 18.308 19.000 -0.084 0.000 0.808 243 A HN 0.178 nan 8.150 nan 0.000 0.455 244 F N 1.041 120.723 119.950 -0.447 0.000 2.602 244 F HA 0.062 4.558 4.527 -0.052 0.000 0.367 244 F C 1.530 176.819 175.800 -0.852 0.000 1.126 244 F CA 0.343 57.780 58.000 -0.939 0.000 1.321 244 F CB 0.694 38.997 39.000 -1.161 0.000 1.094 244 F HN 0.148 nan 8.300 nan 0.000 0.594 245 T N 0.942 114.899 114.554 -0.996 0.000 3.467 245 T HA 0.205 4.531 4.350 -0.040 0.000 0.232 245 T C -0.188 174.544 174.700 0.053 0.000 0.876 245 T CA -0.392 61.469 62.100 -0.399 0.000 0.939 245 T CB -1.198 67.488 68.868 -0.304 0.000 1.165 245 T HN 0.355 nan 8.240 nan 0.000 0.615 246 Y N 0.895 121.274 120.300 0.131 0.000 2.426 246 Y HA 0.211 4.748 4.550 -0.022 0.000 0.344 246 Y C 1.177 177.151 175.900 0.123 0.000 1.256 246 Y CA -1.260 56.958 58.100 0.197 0.000 1.451 246 Y CB 0.476 39.017 38.460 0.134 0.000 1.342 246 Y HN 0.257 nan 8.280 nan 0.000 0.600 247 E N 1.718 122.072 120.200 0.257 0.000 2.415 247 E HA -0.024 4.303 4.350 -0.040 0.000 0.260 247 E C 0.040 176.764 176.600 0.207 0.000 1.016 247 E CA 0.097 56.582 56.400 0.141 0.000 0.924 247 E CB 0.489 30.211 29.700 0.036 0.000 0.961 247 E HN 0.396 nan 8.360 nan 0.000 0.459 248 R N 3.669 124.292 120.500 0.206 0.000 2.365 248 R HA 0.180 4.496 4.340 -0.040 0.000 0.223 248 R C -0.023 176.452 176.300 0.292 0.000 0.899 248 R CA 0.022 56.296 56.100 0.289 0.000 1.059 248 R CB 0.076 30.482 30.300 0.177 0.000 1.086 248 R HN 0.390 nan 8.270 nan 0.000 0.522 249 R N 1.689 122.269 120.500 0.133 0.000 2.248 249 R HA 0.154 4.470 4.340 -0.040 0.000 0.328 249 R C -1.731 174.406 176.300 -0.272 0.000 1.067 249 R CA -1.579 54.487 56.100 -0.057 0.000 0.924 249 R CB 0.636 30.908 30.300 -0.046 0.000 1.013 249 R HN -0.168 nan 8.270 nan 0.000 0.454 250 P HA -0.150 nan 4.420 nan 0.000 0.223 250 P C 0.400 177.460 177.300 -0.399 0.000 1.144 250 P CA 0.976 63.433 63.100 -1.072 0.000 0.783 250 P CB 0.348 31.535 31.700 -0.856 0.000 0.771 251 Q N -1.098 118.563 119.800 -0.232 0.000 2.436 251 Q HA 0.026 4.342 4.340 -0.040 0.000 0.209 251 Q C 0.897 176.864 176.000 -0.056 0.000 0.965 251 Q CA 0.520 56.254 55.803 -0.115 0.000 0.910 251 Q CB -0.403 28.284 28.738 -0.084 0.000 0.980 251 Q HN 0.121 nan 8.270 nan 0.000 0.491 252 S N -0.506 115.172 115.700 -0.036 0.000 2.525 252 S HA 0.126 4.572 4.470 -0.040 0.000 0.290 252 S C 0.782 175.418 174.600 0.060 0.000 1.152 252 S CA -0.714 57.499 58.200 0.022 0.000 1.072 252 S CB 0.978 64.186 63.200 0.013 0.000 1.027 252 S HN 0.025 nan 8.310 nan 0.000 0.500 253 Q N 2.724 122.576 119.800 0.087 0.000 2.297 253 Q HA -0.048 4.269 4.340 -0.040 0.000 0.208 253 Q C 1.814 177.857 176.000 0.070 0.000 0.981 253 Q CA 1.582 57.449 55.803 0.107 0.000 0.876 253 Q CB -0.704 28.128 28.738 0.157 0.000 0.921 253 Q HN 0.799 nan 8.270 nan 0.000 0.446 254 A N -0.442 122.348 122.820 -0.050 0.000 2.251 254 A HA -0.016 4.280 4.320 -0.040 0.000 0.209 254 A C 0.307 177.853 177.584 -0.063 0.000 1.187 254 A CA -0.489 51.429 52.037 -0.200 0.000 0.823 254 A CB -0.437 18.199 19.000 -0.607 0.000 0.846 254 A HN 0.271 nan 8.150 nan 0.000 0.486 255 Y N 0.857 121.097 120.300 -0.099 0.000 2.717 255 Y HA 0.301 4.829 4.550 -0.038 0.000 0.330 255 Y C -0.388 175.460 175.900 -0.088 0.000 1.217 255 Y CA -0.164 57.896 58.100 -0.066 0.000 1.506 255 Y CB -0.090 38.345 38.460 -0.042 0.000 1.268 255 Y HN 0.214 nan 8.280 nan 0.000 0.561 256 I N 9.501 129.736 120.570 -0.560 0.000 2.512 256 I HA 0.313 4.459 4.170 -0.040 0.000 0.287 256 I C -2.300 173.443 176.117 -0.623 0.000 1.069 256 I CA -2.221 58.684 61.300 -0.659 0.000 1.056 256 I CB 2.114 39.767 38.000 -0.580 0.000 1.229 256 I HN 0.506 nan 8.210 nan 0.000 0.429 257 P HA 0.145 nan 4.420 nan 0.000 0.274 257 P C 0.009 177.269 177.300 -0.066 0.000 1.256 257 P CA -0.434 62.490 63.100 -0.294 0.000 0.795 257 P CB 0.969 32.556 31.700 -0.187 0.000 1.038 258 K N 0.733 121.135 120.400 0.004 0.000 2.283 258 K HA -0.101 4.195 4.320 -0.040 0.000 0.202 258 K C 0.828 177.425 176.600 -0.006 0.000 1.048 258 K CA 1.343 57.638 56.287 0.014 0.000 0.948 258 K CB -0.676 31.828 32.500 0.007 0.000 0.742 258 K HN 0.584 nan 8.250 nan 0.000 0.458 259 D N -0.018 120.374 120.400 -0.013 0.000 2.342 259 D HA 0.036 4.652 4.640 -0.040 0.000 0.221 259 D C -0.016 176.275 176.300 -0.015 0.000 1.101 259 D CA -0.051 53.939 54.000 -0.018 0.000 0.837 259 D CB 0.059 40.849 40.800 -0.016 0.000 0.938 259 D HN 0.081 nan 8.370 nan 0.000 0.508 260 E N -0.425 119.772 120.200 -0.004 0.000 2.299 260 E HA 0.651 4.977 4.350 -0.040 0.000 0.265 260 E C -0.396 176.275 176.600 0.118 0.000 0.911 260 E CA -1.202 55.197 56.400 -0.002 0.000 0.789 260 E CB 2.194 31.840 29.700 -0.089 0.000 1.246 260 E HN 0.189 nan 8.360 nan 0.000 0.427 261 G N 1.744 110.615 108.800 0.117 0.000 2.801 261 G HA2 -0.082 3.854 3.960 -0.040 0.000 0.648 261 G HA3 -0.082 3.854 3.960 -0.040 0.000 0.648 261 G C -0.570 174.469 174.900 0.232 0.000 1.415 261 G CA -0.702 44.588 45.100 0.317 0.000 0.887 261 G HN 0.503 nan 8.290 nan 0.000 0.627 262 D N 0.306 120.802 120.400 0.160 0.000 2.468 262 D HA 0.264 4.880 4.640 -0.040 0.000 0.243 262 D C 0.727 176.802 176.300 -0.375 0.000 0.994 262 D CA 1.300 55.203 54.000 -0.162 0.000 0.932 262 D CB 0.263 41.026 40.800 -0.062 0.000 1.078 262 D HN 0.349 nan 8.370 nan 0.000 0.473 263 F N -1.317 118.732 119.950 0.165 0.000 2.650 263 F HA 0.336 4.831 4.527 -0.054 0.000 0.320 263 F C -0.824 174.535 175.800 -0.735 0.000 1.091 263 F CA -1.355 56.490 58.000 -0.258 0.000 0.962 263 F CB 1.562 40.259 39.000 -0.505 0.000 1.363 263 F HN -0.279 nan 8.300 nan 0.000 0.482 264 Y N 1.952 121.639 120.300 -1.021 0.000 2.434 264 Y HA 0.437 4.967 4.550 -0.033 0.000 0.341 264 Y C -1.156 174.558 175.900 -0.310 0.000 0.965 264 Y CA -1.036 56.550 58.100 -0.857 0.000 1.205 264 Y CB 0.030 37.690 38.460 -1.333 0.000 1.121 264 Y HN 0.355 nan 8.280 nan 0.000 0.507 265 Y N 4.913 125.000 120.300 -0.354 0.000 2.299 265 Y HA 0.258 4.792 4.550 -0.027 0.000 0.326 265 Y C 0.474 176.292 175.900 -0.136 0.000 1.164 265 Y CA -0.879 57.149 58.100 -0.121 0.000 1.234 265 Y CB 0.710 39.137 38.460 -0.056 0.000 1.219 265 Y HN 0.394 nan 8.280 nan 0.000 0.497 266 M N 2.462 122.205 119.600 0.240 0.000 2.162 266 M HA 0.122 4.578 4.480 -0.040 0.000 0.356 266 M C 1.260 177.690 176.300 0.218 0.000 1.303 266 M CA -0.041 55.385 55.300 0.210 0.000 1.116 266 M CB 0.934 33.624 32.600 0.150 0.000 1.632 266 M HN 1.030 nan 8.290 nan 0.000 0.469 267 G N 3.031 111.943 108.800 0.187 0.000 2.535 267 G HA2 -0.044 3.893 3.960 -0.040 0.000 0.218 267 G HA3 -0.044 3.893 3.960 -0.040 0.000 0.218 267 G C 1.000 176.094 174.900 0.323 0.000 1.122 267 G CA 0.831 46.066 45.100 0.224 0.000 0.769 267 G HN 0.808 nan 8.290 nan 0.000 0.549 268 A N -0.699 122.276 122.820 0.259 0.000 2.251 268 A HA 0.572 4.868 4.320 -0.040 0.000 0.209 268 A C 0.216 178.022 177.584 0.370 0.000 1.187 268 A CA -0.155 52.019 52.037 0.229 0.000 0.823 268 A CB -0.131 18.927 19.000 0.097 0.000 0.846 268 A HN 0.409 nan 8.150 nan 0.000 0.486 269 F N 0.412 120.523 119.950 0.269 0.000 3.240 269 F HA 0.452 4.955 4.527 -0.039 0.000 0.370 269 F C -1.448 174.534 175.800 0.303 0.000 1.271 269 F CA -1.472 56.686 58.000 0.264 0.000 1.224 269 F CB 0.837 40.059 39.000 0.370 0.000 1.624 269 F HN 0.194 nan 8.300 nan 0.000 0.658 270 F N 3.161 123.327 119.950 0.360 0.000 2.685 270 F HA 1.026 5.528 4.527 -0.041 0.000 0.315 270 F C -0.462 174.992 175.800 -0.577 0.000 1.126 270 F CA -0.603 57.256 58.000 -0.235 0.000 0.950 270 F CB 1.599 40.466 39.000 -0.221 0.000 1.360 270 F HN 0.552 nan 8.300 nan 0.000 0.469 271 G N -0.887 107.233 108.800 -1.133 0.000 2.335 271 G HA2 0.680 4.616 3.960 -0.040 0.000 0.291 271 G HA3 0.680 4.616 3.960 -0.040 0.000 0.291 271 G C -0.843 173.686 174.900 -0.619 0.000 1.261 271 G CA 0.085 44.692 45.100 -0.822 0.000 0.871 271 G HN 2.190 nan 8.290 nan 0.000 0.491 272 G N -1.319 107.449 108.800 -0.052 0.000 2.350 272 G HA2 0.602 4.539 3.960 -0.040 0.000 0.276 272 G HA3 0.602 4.539 3.960 -0.040 0.000 0.276 272 G C 0.111 175.202 174.900 0.319 0.000 1.313 272 G CA 0.818 46.045 45.100 0.212 0.000 0.903 272 G HN 2.176 nan 8.290 nan 0.000 0.490 273 S N -0.631 115.195 115.700 0.210 0.000 2.584 273 S HA 0.363 4.809 4.470 -0.040 0.000 0.270 273 S C 1.662 176.238 174.600 -0.041 0.000 1.346 273 S CA 0.262 58.427 58.200 -0.060 0.000 1.018 273 S CB 1.425 64.556 63.200 -0.116 0.000 0.899 273 S HN 1.414 nan 8.310 nan 0.000 0.542 274 V N 1.859 121.719 119.914 -0.089 0.000 2.282 274 V HA -0.255 3.842 4.120 -0.040 0.000 0.249 274 V C 2.931 179.013 176.094 -0.021 0.000 1.057 274 V CA 2.450 64.721 62.300 -0.049 0.000 1.032 274 V CB -1.373 30.441 31.823 -0.015 0.000 0.645 274 V HN 1.027 nan 8.190 nan 0.000 0.447 275 Q N -0.329 119.457 119.800 -0.022 0.000 2.061 275 Q HA -0.255 4.062 4.340 -0.040 0.000 0.204 275 Q C 2.283 178.280 176.000 -0.005 0.000 0.984 275 Q CA 2.011 57.809 55.803 -0.007 0.000 0.846 275 Q CB -0.097 28.637 28.738 -0.006 0.000 0.902 275 Q HN 0.615 nan 8.270 nan 0.000 0.421 276 E N -0.275 119.925 120.200 0.001 0.000 2.107 276 E HA -0.107 4.219 4.350 -0.040 0.000 0.191 276 E C 2.170 178.752 176.600 -0.029 0.000 0.982 276 E CA 0.969 57.374 56.400 0.009 0.000 0.809 276 E CB -0.073 29.653 29.700 0.044 0.000 0.756 276 E HN 0.269 nan 8.360 nan 0.000 0.459 277 V N 1.642 121.540 119.914 -0.028 0.000 2.427 277 V HA -0.255 3.842 4.120 -0.040 0.000 0.248 277 V C 2.378 178.437 176.094 -0.059 0.000 1.051 277 V CA 1.652 63.930 62.300 -0.037 0.000 1.048 277 V CB -0.479 31.320 31.823 -0.039 0.000 0.666 277 V HN 0.250 nan 8.190 nan 0.000 0.456 278 Q N -0.444 119.334 119.800 -0.037 0.000 2.119 278 Q HA -0.185 4.131 4.340 -0.040 0.000 0.201 278 Q C 2.497 178.456 176.000 -0.069 0.000 0.972 278 Q CA 1.421 57.209 55.803 -0.024 0.000 0.847 278 Q CB -0.196 28.552 28.738 0.017 0.000 0.903 278 Q HN 0.583 nan 8.270 nan 0.000 0.433 279 R N 0.514 120.968 120.500 -0.078 0.000 2.080 279 R HA -0.144 4.172 4.340 -0.040 0.000 0.236 279 R C 2.400 178.538 176.300 -0.269 0.000 1.137 279 R CA 1.271 57.312 56.100 -0.098 0.000 0.943 279 R CB -0.502 29.779 30.300 -0.032 0.000 0.846 279 R HN 0.242 nan 8.270 nan 0.000 0.431 280 L N 0.829 121.777 121.223 -0.458 0.000 1.989 280 L HA -0.225 4.092 4.340 -0.040 0.000 0.211 280 L C 2.476 178.965 176.870 -0.634 0.000 1.071 280 L CA 2.260 56.494 54.840 -1.010 0.000 0.749 280 L CB -0.590 40.971 42.059 -0.830 0.000 0.890 280 L HN 0.383 nan 8.230 nan 0.000 0.431 281 T N -2.757 111.605 114.554 -0.320 0.000 2.821 281 T HA -0.260 4.066 4.350 -0.040 0.000 0.267 281 T C 1.990 176.609 174.700 -0.135 0.000 1.046 281 T CA 1.272 63.256 62.100 -0.193 0.000 1.139 281 T CB -0.514 68.310 68.868 -0.073 0.000 0.871 281 T HN 0.383 nan 8.240 nan 0.000 0.454 282 R N 1.498 121.932 120.500 -0.110 0.000 2.080 282 R HA -0.042 4.275 4.340 -0.040 0.000 0.236 282 R C 2.751 179.018 176.300 -0.055 0.000 1.137 282 R CA 1.614 57.689 56.100 -0.041 0.000 0.943 282 R CB -0.854 29.426 30.300 -0.033 0.000 0.846 282 R HN 0.486 nan 8.270 nan 0.000 0.431 283 A N 0.301 123.049 122.820 -0.121 0.000 1.877 283 A HA -0.187 4.109 4.320 -0.040 0.000 0.216 283 A C 2.508 180.040 177.584 -0.087 0.000 1.186 283 A CA 1.646 53.641 52.037 -0.069 0.000 0.620 283 A CB -0.940 18.063 19.000 0.005 0.000 0.822 283 A HN 0.620 nan 8.150 nan 0.000 0.443 284 C N -1.779 117.416 119.300 -0.175 0.000 2.440 284 C HA -0.044 4.392 4.460 -0.040 0.000 0.278 284 C C 2.632 177.514 174.990 -0.181 0.000 1.295 284 C CA 1.204 60.120 59.018 -0.169 0.000 1.738 284 C CB -1.475 26.138 27.740 -0.212 0.000 1.987 284 C HN 0.831 nan 8.230 nan 0.000 0.492 285 H N 1.143 120.088 119.070 -0.207 0.000 2.326 285 H HA -0.109 4.423 4.556 -0.040 0.000 0.301 285 H C 2.225 177.459 175.328 -0.157 0.000 1.081 285 H CA 1.906 57.843 56.048 -0.185 0.000 1.334 285 H CB -0.391 29.286 29.762 -0.141 0.000 1.385 285 H HN 0.518 nan 8.280 nan 0.000 0.504 286 Q N -0.205 119.443 119.800 -0.254 0.000 2.061 286 Q HA -0.152 4.165 4.340 -0.040 0.000 0.204 286 Q C 2.558 178.438 176.000 -0.200 0.000 0.984 286 Q CA 1.397 57.050 55.803 -0.251 0.000 0.846 286 Q CB -0.253 28.414 28.738 -0.118 0.000 0.902 286 Q HN 0.601 nan 8.270 nan 0.000 0.421 287 A N 0.907 123.637 122.820 -0.149 0.000 1.902 287 A HA -0.187 4.109 4.320 -0.040 0.000 0.217 287 A C 2.077 179.546 177.584 -0.192 0.000 1.181 287 A CA 1.486 53.467 52.037 -0.092 0.000 0.623 287 A CB -0.511 18.517 19.000 0.047 0.000 0.818 287 A HN 0.298 nan 8.150 nan 0.000 0.443 288 M N -1.458 117.888 119.600 -0.423 0.000 2.175 288 M HA -0.103 4.353 4.480 -0.040 0.000 0.264 288 M C 2.354 178.538 176.300 -0.194 0.000 1.063 288 M CA 1.496 56.567 55.300 -0.381 0.000 1.119 288 M CB -0.390 31.976 32.600 -0.390 0.000 1.377 288 M HN 0.421 nan 8.290 nan 0.000 0.415 289 M N -0.615 118.838 119.600 -0.245 0.000 2.132 289 M HA -0.160 4.296 4.480 -0.040 0.000 0.263 289 M C 2.133 178.365 176.300 -0.114 0.000 1.065 289 M CA 1.165 56.345 55.300 -0.199 0.000 1.122 289 M CB -0.295 32.121 32.600 -0.306 0.000 1.365 289 M HN 0.097 nan 8.290 nan 0.000 0.411 290 V N 0.381 120.236 119.914 -0.098 0.000 2.295 290 V HA -0.290 3.806 4.120 -0.040 0.000 0.246 290 V C 1.709 177.791 176.094 -0.020 0.000 1.049 290 V CA 2.006 64.277 62.300 -0.048 0.000 1.024 290 V CB -0.719 31.086 31.823 -0.029 0.000 0.648 290 V HN 0.383 nan 8.190 nan 0.000 0.447 291 D N -0.557 119.844 120.400 0.002 0.000 2.104 291 D HA -0.226 4.390 4.640 -0.040 0.000 0.194 291 D C 2.205 178.511 176.300 0.010 0.000 0.994 291 D CA 1.653 55.673 54.000 0.032 0.000 0.830 291 D CB -0.241 40.621 40.800 0.103 0.000 0.959 291 D HN 0.524 nan 8.370 nan 0.000 0.452 292 Q N -0.054 119.741 119.800 -0.009 0.000 2.061 292 Q HA -0.153 4.164 4.340 -0.040 0.000 0.204 292 Q C 1.982 177.976 176.000 -0.010 0.000 0.984 292 Q CA 1.697 57.494 55.803 -0.009 0.000 0.846 292 Q CB -0.144 28.581 28.738 -0.021 0.000 0.902 292 Q HN 0.243 nan 8.270 nan 0.000 0.421 293 A N 0.432 123.241 122.820 -0.019 0.000 2.070 293 A HA -0.154 4.142 4.320 -0.040 0.000 0.220 293 A C 1.243 178.820 177.584 -0.012 0.000 1.159 293 A CA 1.512 53.539 52.037 -0.017 0.000 0.656 293 A CB -0.447 18.539 19.000 -0.024 0.000 0.800 293 A HN 0.566 nan 8.150 nan 0.000 0.453 294 N N -1.058 117.636 118.700 -0.010 0.000 2.270 294 N HA 0.303 5.019 4.740 -0.040 0.000 0.198 294 N C 0.729 176.234 175.510 -0.007 0.000 1.117 294 N CA 0.252 53.296 53.050 -0.009 0.000 0.845 294 N CB 0.273 38.755 38.487 -0.008 0.000 0.980 294 N HN 0.513 nan 8.380 nan 0.000 0.486 295 G N 1.890 110.688 108.800 -0.004 0.000 2.273 295 G HA2 -0.280 3.656 3.960 -0.040 0.000 0.280 295 G HA3 -0.280 3.656 3.960 -0.040 0.000 0.280 295 G C -0.189 174.711 174.900 -0.000 0.000 1.047 295 G CA 0.288 45.386 45.100 -0.002 0.000 0.869 295 G HN 0.409 nan 8.290 nan 0.000 0.502 296 I N -0.864 119.710 120.570 0.007 0.000 2.647 296 I HA 0.647 4.793 4.170 -0.040 0.000 0.295 296 I C -0.602 175.534 176.117 0.031 0.000 1.078 296 I CA -1.109 60.197 61.300 0.010 0.000 1.048 296 I CB 1.874 39.875 38.000 0.002 0.000 1.239 296 I HN 0.142 nan 8.210 nan 0.000 0.421 297 E N 6.166 126.383 120.200 0.028 0.000 2.191 297 E HA 0.606 4.932 4.350 -0.040 0.000 0.263 297 E C -0.863 175.745 176.600 0.014 0.000 0.881 297 E CA -0.790 55.646 56.400 0.060 0.000 0.757 297 E CB 1.825 31.572 29.700 0.078 0.000 1.147 297 E HN 0.734 nan 8.360 nan 0.000 0.414 298 A N 3.556 126.401 122.820 0.043 0.000 2.483 298 A HA 0.014 4.310 4.320 -0.040 0.000 0.238 298 A C 1.280 178.717 177.584 -0.244 0.000 1.070 298 A CA 0.029 52.023 52.037 -0.072 0.000 0.770 298 A CB 0.913 19.842 19.000 -0.119 0.000 1.008 298 A HN 0.684 nan 8.150 nan 0.000 0.497 299 V N 1.574 121.328 119.914 -0.267 0.000 2.324 299 V HA -0.209 3.888 4.120 -0.040 0.000 0.250 299 V C 1.067 176.595 176.094 -0.944 0.000 1.060 299 V CA 2.135 64.131 62.300 -0.507 0.000 1.042 299 V CB -0.379 31.245 31.823 -0.333 0.000 0.650 299 V HN 0.868 nan 8.190 nan 0.000 0.450 300 W N -0.838 120.301 121.300 -0.268 0.000 2.357 300 W HA 0.455 5.094 4.660 -0.035 0.000 0.386 300 W C 1.032 177.490 176.519 -0.102 0.000 0.889 300 W CA 0.079 57.304 57.345 -0.199 0.000 2.425 300 W CB -0.087 29.422 29.460 0.082 0.000 1.244 300 W HN 0.541 nan 8.180 nan 0.000 0.646 301 H N -0.703 118.477 119.070 0.184 0.000 1.452 301 H HA -0.359 4.173 4.556 -0.039 0.000 0.090 301 H C 1.712 177.182 175.328 0.236 0.000 0.692 301 H CA 1.781 57.930 56.048 0.167 0.000 1.901 301 H CB -1.057 28.774 29.762 0.115 0.000 2.257 301 H HN 0.208 nan 8.280 nan 0.000 0.961 302 D N 1.043 121.626 120.400 0.306 0.000 2.182 302 D HA -0.175 4.442 4.640 -0.040 0.000 0.201 302 D C 1.744 178.134 176.300 0.151 0.000 0.986 302 D CA 1.725 55.834 54.000 0.180 0.000 0.847 302 D CB -0.454 40.377 40.800 0.050 0.000 0.942 302 D HN 0.680 nan 8.370 nan 0.000 0.467 303 E N 0.977 121.293 120.200 0.194 0.000 2.106 303 E HA -0.141 4.185 4.350 -0.040 0.000 0.192 303 E C 1.931 178.590 176.600 0.097 0.000 0.984 303 E CA 0.991 57.474 56.400 0.138 0.000 0.806 303 E CB 0.160 29.998 29.700 0.229 0.000 0.750 303 E HN 0.095 nan 8.360 nan 0.000 0.458 304 S N -0.250 115.543 115.700 0.156 0.000 2.356 304 S HA -0.173 4.273 4.470 -0.040 0.000 0.223 304 S C 1.636 176.182 174.600 -0.090 0.000 1.032 304 S CA 1.503 59.738 58.200 0.057 0.000 1.005 304 S CB -0.435 62.755 63.200 -0.016 0.000 0.867 304 S HN 0.465 nan 8.310 nan 0.000 0.449 305 H N 0.664 119.746 119.070 0.019 0.000 2.357 305 H HA 0.032 4.565 4.556 -0.038 0.000 0.301 305 H C 2.076 177.369 175.328 -0.059 0.000 1.082 305 H CA 1.227 57.264 56.048 -0.019 0.000 1.342 305 H CB -0.337 29.405 29.762 -0.033 0.000 1.389 305 H HN 0.160 nan 8.280 nan 0.000 0.511 306 L N 0.818 122.032 121.223 -0.015 0.000 2.013 306 L HA -0.220 4.097 4.340 -0.040 0.000 0.212 306 L C 1.775 178.600 176.870 -0.075 0.000 1.073 306 L CA 1.725 56.471 54.840 -0.156 0.000 0.753 306 L CB -0.608 41.290 42.059 -0.268 0.000 0.890 306 L HN 0.286 nan 8.230 nan 0.000 0.432 307 N N -0.220 118.450 118.700 -0.050 0.000 2.104 307 N HA -0.243 4.473 4.740 -0.040 0.000 0.190 307 N C 1.888 177.346 175.510 -0.087 0.000 1.024 307 N CA 1.540 54.582 53.050 -0.013 0.000 0.853 307 N CB -0.134 38.334 38.487 -0.031 0.000 1.008 307 N HN 0.292 nan 8.380 nan 0.000 0.424 308 K N 0.786 121.118 120.400 -0.114 0.000 2.026 308 K HA -0.156 4.140 4.320 -0.040 0.000 0.208 308 K C 2.041 178.624 176.600 -0.029 0.000 1.048 308 K CA 1.087 57.300 56.287 -0.122 0.000 0.929 308 K CB -0.795 31.655 32.500 -0.084 0.000 0.713 308 K HN 0.161 nan 8.250 nan 0.000 0.439 309 Y N 0.736 120.992 120.300 -0.074 0.000 2.097 309 Y HA -0.166 4.360 4.550 -0.041 0.000 0.282 309 Y C 1.635 177.525 175.900 -0.017 0.000 1.152 309 Y CA 2.061 60.147 58.100 -0.022 0.000 1.136 309 Y CB -0.106 38.277 38.460 -0.127 0.000 0.975 309 Y HN 0.032 nan 8.280 nan 0.000 0.498 310 L N -0.685 120.536 121.223 -0.002 0.000 2.376 310 L HA -0.136 4.180 4.340 -0.040 0.000 0.219 310 L C 2.189 178.987 176.870 -0.120 0.000 1.133 310 L CA 0.320 55.076 54.840 -0.139 0.000 0.816 310 L CB -0.458 41.346 42.059 -0.425 0.000 0.933 310 L HN 0.314 nan 8.230 nan 0.000 0.449 311 L N -0.039 121.129 121.223 -0.091 0.000 2.027 311 L HA -0.136 4.180 4.340 -0.040 0.000 0.206 311 L C 2.601 179.305 176.870 -0.276 0.000 1.074 311 L CA 1.780 56.528 54.840 -0.153 0.000 0.745 311 L CB -0.418 41.529 42.059 -0.187 0.000 0.898 311 L HN 0.112 nan 8.230 nan 0.000 0.433 312 R N -1.055 119.257 120.500 -0.315 0.000 2.246 312 R HA 0.125 4.441 4.340 -0.040 0.000 0.199 312 R C -0.101 175.747 176.300 -0.753 0.000 0.984 312 R CA 0.317 56.133 56.100 -0.474 0.000 1.015 312 R CB -0.561 29.468 30.300 -0.451 0.000 0.930 312 R HN 0.511 nan 8.270 nan 0.000 0.475 313 H N 0.564 119.330 119.070 -0.507 0.000 2.854 313 H HA 0.240 4.772 4.556 -0.040 0.000 0.275 313 H C -0.566 174.522 175.328 -0.399 0.000 1.198 313 H CA -0.677 55.078 56.048 -0.489 0.000 1.489 313 H CB 0.909 30.226 29.762 -0.741 0.000 1.519 313 H HN -0.354 nan 8.280 nan 0.000 0.503 314 K N 3.802 123.978 120.400 -0.375 0.000 2.451 314 K HA 0.115 4.412 4.320 -0.040 0.000 0.280 314 K C -2.356 174.158 176.600 -0.143 0.000 1.020 314 K CA -1.654 54.300 56.287 -0.556 0.000 1.008 314 K CB 0.299 31.986 32.500 -1.356 0.000 0.917 314 K HN 0.441 nan 8.250 nan 0.000 0.478 315 P HA 0.033 nan 4.420 nan 0.000 0.272 315 P C 0.547 178.087 177.300 0.399 0.000 1.223 315 P CA -0.123 63.102 63.100 0.208 0.000 0.784 315 P CB 0.439 32.243 31.700 0.174 0.000 0.923 316 T N -1.312 113.413 114.554 0.284 0.000 3.088 316 T HA 0.131 4.458 4.350 -0.040 0.000 0.259 316 T C 0.537 175.362 174.700 0.207 0.000 1.122 316 T CA 0.582 62.844 62.100 0.270 0.000 1.095 316 T CB -0.054 68.934 68.868 0.201 0.000 0.930 316 T HN 0.368 nan 8.240 nan 0.000 0.508 317 K N 0.259 120.774 120.400 0.193 0.000 2.532 317 K HA 0.668 4.964 4.320 -0.040 0.000 0.265 317 K C -1.884 174.778 176.600 0.102 0.000 0.948 317 K CA -0.923 55.411 56.287 0.078 0.000 0.842 317 K CB 3.159 35.620 32.500 -0.065 0.000 1.392 317 K HN -0.114 nan 8.250 nan 0.000 0.436 318 V N 2.918 122.829 119.914 -0.006 0.000 2.487 318 V HA 0.378 4.474 4.120 -0.040 0.000 0.298 318 V C -0.402 175.536 176.094 -0.260 0.000 1.028 318 V CA -0.965 61.316 62.300 -0.031 0.000 0.860 318 V CB 1.504 33.307 31.823 -0.033 0.000 0.991 318 V HN 0.561 nan 8.190 nan 0.000 0.427 319 L N 4.024 125.047 121.223 -0.333 0.000 2.349 319 L HA 0.419 4.735 4.340 -0.040 0.000 0.275 319 L C 1.041 177.646 176.870 -0.442 0.000 1.115 319 L CA -0.027 54.474 54.840 -0.563 0.000 0.820 319 L CB 1.535 43.106 42.059 -0.813 0.000 1.135 319 L HN 0.875 nan 8.230 nan 0.000 0.445 320 S N 2.835 118.184 115.700 -0.585 0.000 2.596 320 S HA 0.182 4.629 4.470 -0.040 0.000 0.260 320 S C -1.894 172.482 174.600 -0.375 0.000 1.336 320 S CA -1.003 56.680 58.200 -0.863 0.000 0.993 320 S CB 0.562 62.638 63.200 -1.873 0.000 0.923 320 S HN 0.464 nan 8.310 nan 0.000 0.567 321 P HA 0.037 nan 4.420 nan 0.000 0.239 321 P C 0.657 177.936 177.300 -0.034 0.000 1.184 321 P CA 0.643 63.724 63.100 -0.032 0.000 0.760 321 P CB -0.173 31.578 31.700 0.085 0.000 0.884 322 E N -1.258 118.809 120.200 -0.222 0.000 2.160 322 E HA -0.210 4.116 4.350 -0.040 0.000 0.195 322 E C 0.901 177.366 176.600 -0.225 0.000 0.991 322 E CA 1.181 57.409 56.400 -0.287 0.000 0.810 322 E CB -0.560 28.933 29.700 -0.345 0.000 0.742 322 E HN 0.449 nan 8.360 nan 0.000 0.466 323 Y N -0.535 119.766 120.300 0.003 0.000 2.511 323 Y HA 0.237 4.762 4.550 -0.043 0.000 0.279 323 Y C 0.497 176.642 175.900 0.409 0.000 1.157 323 Y CA 0.228 58.443 58.100 0.190 0.000 1.300 323 Y CB 0.658 39.101 38.460 -0.028 0.000 1.052 323 Y HN -0.078 nan 8.280 nan 0.000 0.529 324 L N 0.360 121.798 121.223 0.358 0.000 2.628 324 L HA 0.234 4.550 4.340 -0.040 0.000 0.258 324 L C -1.511 175.485 176.870 0.209 0.000 1.027 324 L CA -0.152 54.848 54.840 0.266 0.000 0.910 324 L CB 0.845 43.066 42.059 0.270 0.000 1.157 324 L HN 0.128 nan 8.230 nan 0.000 0.452 325 W N 3.607 124.831 121.300 -0.127 0.000 2.799 325 W HA 0.460 5.086 4.660 -0.057 0.000 0.349 325 W C -1.329 175.090 176.519 -0.166 0.000 1.100 325 W CA -0.490 56.769 57.345 -0.144 0.000 1.174 325 W CB 2.233 31.582 29.460 -0.184 0.000 1.427 325 W HN 0.318 nan 8.180 nan 0.000 0.547 326 D N 3.075 123.003 120.400 -0.786 0.000 2.440 326 D HA 0.081 4.697 4.640 -0.040 0.000 0.252 326 D C 0.526 176.551 176.300 -0.458 0.000 1.180 326 D CA -0.098 53.614 54.000 -0.479 0.000 0.894 326 D CB 1.792 42.337 40.800 -0.425 0.000 1.111 326 D HN 0.506 nan 8.370 nan 0.000 0.544 327 Q N 2.586 122.338 119.800 -0.080 0.000 2.123 327 Q HA -0.152 4.164 4.340 -0.040 0.000 0.199 327 Q C 1.607 177.635 176.000 0.046 0.000 0.966 327 Q CA 1.035 56.908 55.803 0.118 0.000 0.845 327 Q CB 0.336 29.164 28.738 0.151 0.000 0.907 327 Q HN 0.628 nan 8.270 nan 0.000 0.439 328 Q N 0.071 119.861 119.800 -0.015 0.000 2.061 328 Q HA -0.215 4.101 4.340 -0.040 0.000 0.204 328 Q C 2.082 178.063 176.000 -0.032 0.000 0.984 328 Q CA 1.503 57.301 55.803 -0.009 0.000 0.846 328 Q CB -0.070 28.654 28.738 -0.023 0.000 0.902 328 Q HN 0.402 nan 8.270 nan 0.000 0.421 329 L N -0.258 120.904 121.223 -0.101 0.000 2.109 329 L HA -0.020 4.296 4.340 -0.040 0.000 0.207 329 L C 1.528 178.329 176.870 -0.116 0.000 1.086 329 L CA 1.581 56.347 54.840 -0.124 0.000 0.760 329 L CB 0.148 42.092 42.059 -0.192 0.000 0.910 329 L HN 0.283 nan 8.230 nan 0.000 0.437 330 L N -1.732 119.402 121.223 -0.149 0.000 3.086 330 L HA 0.464 4.780 4.340 -0.040 0.000 0.274 330 L C 1.134 178.170 176.870 0.278 0.000 1.184 330 L CA 0.089 54.891 54.840 -0.064 0.000 1.002 330 L CB 0.083 41.844 42.059 -0.497 0.000 1.383 330 L HN 0.367 nan 8.230 nan 0.000 0.582 331 G N 0.757 109.732 108.800 0.291 0.000 2.528 331 G HA2 -0.333 3.603 3.960 -0.040 0.000 0.262 331 G HA3 -0.333 3.603 3.960 -0.040 0.000 0.262 331 G C -1.071 174.181 174.900 0.588 0.000 1.200 331 G CA 0.158 45.485 45.100 0.377 0.000 0.951 331 G HN 0.181 nan 8.290 nan 0.000 0.566 332 W N 3.234 124.674 121.300 0.232 0.000 2.162 332 W HA 0.533 5.166 4.660 -0.045 0.000 0.292 332 W C -2.004 174.533 176.519 0.030 0.000 0.998 332 W CA -1.853 55.541 57.345 0.081 0.000 1.570 332 W CB -0.233 29.245 29.460 0.029 0.000 1.644 332 W HN 0.694 nan 8.180 nan 0.000 0.360 333 P HA 0.237 nan 4.420 nan 0.000 0.272 333 P C 0.807 178.212 177.300 0.176 0.000 1.240 333 P CA 0.155 63.401 63.100 0.244 0.000 0.791 333 P CB 0.880 32.743 31.700 0.271 0.000 0.978 334 A N 1.295 124.174 122.820 0.098 0.000 1.940 334 A HA -0.155 4.141 4.320 -0.040 0.000 0.219 334 A C 2.128 179.728 177.584 0.026 0.000 1.176 334 A CA 1.887 53.944 52.037 0.034 0.000 0.631 334 A CB -1.402 17.605 19.000 0.012 0.000 0.814 334 A HN 0.411 nan 8.150 nan 0.000 0.446 335 V N -0.177 119.758 119.914 0.036 0.000 2.913 335 V HA 0.034 4.130 4.120 -0.040 0.000 0.260 335 V C 0.652 176.756 176.094 0.017 0.000 1.098 335 V CA 0.856 63.141 62.300 -0.024 0.000 1.121 335 V CB -0.415 31.403 31.823 -0.007 0.000 0.714 335 V HN 0.441 nan 8.190 nan 0.000 0.487 336 L N 0.955 122.196 121.223 0.030 0.000 2.259 336 L HA 0.398 4.714 4.340 -0.040 0.000 0.288 336 L C 1.389 178.382 176.870 0.206 0.000 1.051 336 L CA -0.153 54.694 54.840 0.011 0.000 0.824 336 L CB 0.867 42.711 42.059 -0.358 0.000 1.206 336 L HN 0.134 nan 8.230 nan 0.000 0.429 337 R N 1.638 122.229 120.500 0.152 0.000 2.153 337 R HA 0.088 4.404 4.340 -0.040 0.000 0.218 337 R C -0.018 176.421 176.300 0.232 0.000 1.072 337 R CA 0.767 56.967 56.100 0.168 0.000 0.990 337 R CB 0.200 30.543 30.300 0.072 0.000 0.889 337 R HN 0.513 nan 8.270 nan 0.000 0.452 338 K N 0.585 121.047 120.400 0.103 0.000 2.502 338 K HA 0.415 4.711 4.320 -0.040 0.000 0.257 338 K C -1.215 175.210 176.600 -0.291 0.000 0.938 338 K CA -0.590 55.693 56.287 -0.007 0.000 0.819 338 K CB 2.556 35.037 32.500 -0.031 0.000 1.333 338 K HN -0.127 nan 8.250 nan 0.000 0.434 339 L N 3.573 124.513 121.223 -0.470 0.000 2.295 339 L HA 0.450 4.766 4.340 -0.040 0.000 0.281 339 L C 0.904 177.587 176.870 -0.311 0.000 1.018 339 L CA -0.477 54.037 54.840 -0.543 0.000 0.841 339 L CB 1.104 42.677 42.059 -0.810 0.000 1.218 339 L HN 0.549 nan 8.230 nan 0.000 0.424 340 R N 2.584 122.940 120.500 -0.241 0.000 2.105 340 R HA 0.220 4.536 4.340 -0.040 0.000 0.214 340 R C -0.152 176.164 176.300 0.027 0.000 1.091 340 R CA 0.716 56.724 56.100 -0.153 0.000 1.007 340 R CB 0.607 30.727 30.300 -0.300 0.000 0.912 340 R HN 0.377 nan 8.270 nan 0.000 0.450 341 F N 1.802 121.646 119.950 -0.178 0.000 2.653 341 F HA 0.257 4.760 4.527 -0.040 0.000 0.327 341 F C -1.119 174.588 175.800 -0.156 0.000 1.195 341 F CA -0.746 57.091 58.000 -0.272 0.000 0.993 341 F CB 1.834 40.680 39.000 -0.256 0.000 1.259 341 F HN -0.115 nan 8.300 nan 0.000 0.478 342 T N 2.488 116.806 114.554 -0.394 0.000 2.906 342 T HA 0.805 5.131 4.350 -0.040 0.000 0.295 342 T C -0.296 174.174 174.700 -0.384 0.000 1.061 342 T CA -0.844 61.082 62.100 -0.290 0.000 1.000 342 T CB 1.713 70.504 68.868 -0.128 0.000 1.103 342 T HN 0.816 nan 8.240 nan 0.000 0.486 343 A N 1.672 124.310 122.820 -0.304 0.000 2.498 343 A HA 0.558 4.855 4.320 -0.040 0.000 0.239 343 A C 0.216 177.686 177.584 -0.190 0.000 1.068 343 A CA -0.496 51.373 52.037 -0.279 0.000 0.766 343 A CB -0.143 18.715 19.000 -0.237 0.000 1.003 343 A HN 0.900 nan 8.150 nan 0.000 0.497 344 V N 5.270 125.075 119.914 -0.181 0.000 2.370 344 V HA 0.267 4.363 4.120 -0.040 0.000 0.279 344 V C -2.064 174.015 176.094 -0.026 0.000 1.029 344 V CA -1.392 60.873 62.300 -0.059 0.000 0.870 344 V CB 1.087 32.935 31.823 0.042 0.000 0.984 344 V HN 0.814 nan 8.190 nan 0.000 0.451 345 P HA 0.116 nan 4.420 nan 0.000 0.261 345 P C -0.546 176.796 177.300 0.071 0.000 1.173 345 P CA 0.300 63.410 63.100 0.016 0.000 0.760 345 P CB 0.224 31.935 31.700 0.019 0.000 0.783 346 K N 1.258 121.692 120.400 0.056 0.000 2.499 346 K HA 0.669 4.966 4.320 -0.040 0.000 0.277 346 K C -0.977 175.657 176.600 0.057 0.000 1.025 346 K CA -1.048 55.296 56.287 0.095 0.000 0.900 346 K CB 1.752 34.346 32.500 0.156 0.000 1.494 346 K HN 0.293 nan 8.250 nan 0.000 0.442 347 N N 0.000 118.734 118.700 0.057 0.000 1.763 347 N HA 0.000 4.716 4.740 -0.040 0.000 0.220 347 N CA 0.000 53.081 53.050 0.051 0.000 0.885 347 N CB 0.000 38.507 38.487 0.033 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667