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 2a8w_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXXXXXXXX XXXXXERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPGFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYLGGFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 0.000 175.795 175.800 -0.008 0.000 0.967 62 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 62 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 63 M N 7.494 126.694 119.600 -0.667 0.000 2.101 63 M HA 0.655 5.135 4.480 -0.000 0.000 0.340 63 M C -1.560 174.286 176.300 -0.758 0.000 1.057 63 M CA -0.525 54.457 55.300 -0.529 0.000 0.984 63 M CB 0.992 33.405 32.600 -0.311 0.000 1.560 63 M HN 0.298 nan 8.290 nan 0.000 0.435 64 V N 3.271 122.896 119.914 -0.480 0.000 3.096 64 V HA 0.194 4.314 4.120 -0.000 0.000 0.306 64 V C 0.633 176.606 176.094 -0.203 0.000 1.088 64 V CA -0.352 61.764 62.300 -0.307 0.000 1.129 64 V CB 1.190 32.960 31.823 -0.089 0.000 1.014 64 V HN 0.954 nan 8.190 nan 0.000 0.486 65 S N 2.560 118.191 115.700 -0.115 0.000 2.572 65 S HA 0.326 4.796 4.470 -0.000 0.000 0.279 65 S C -0.308 174.269 174.600 -0.038 0.000 1.341 65 S CA -0.603 57.557 58.200 -0.066 0.000 1.043 65 S CB -0.026 63.161 63.200 -0.022 0.000 0.887 65 S HN 0.454 nan 8.310 nan 0.000 0.516 66 L N 5.436 126.644 121.223 -0.025 0.000 2.452 66 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 66 L C -1.402 175.478 176.870 0.016 0.000 1.188 66 L CA -1.598 53.241 54.840 -0.001 0.000 0.821 66 L CB 0.217 42.285 42.059 0.014 0.000 1.102 66 L HN 0.630 nan 8.230 nan 0.000 0.470 67 P HA 0.161 nan 4.420 nan 0.000 0.280 67 P C -1.050 176.275 177.300 0.043 0.000 1.272 67 P CA -0.907 62.210 63.100 0.029 0.000 0.819 67 P CB 0.725 32.441 31.700 0.027 0.000 1.122 68 R N 1.251 121.771 120.500 0.033 0.000 2.585 68 R HA 0.227 4.567 4.340 -0.000 0.000 0.275 68 R C -0.529 175.802 176.300 0.052 0.000 1.018 68 R CA 0.518 56.637 56.100 0.031 0.000 1.072 68 R CB -0.124 30.183 30.300 0.013 0.000 0.953 68 R HN 0.463 nan 8.270 nan 0.000 0.419 69 M N 4.059 123.701 119.600 0.071 0.000 2.446 69 M HA 0.302 4.782 4.480 -0.000 0.000 0.294 69 M C -1.339 174.971 176.300 0.015 0.000 1.158 69 M CA -1.101 54.278 55.300 0.130 0.000 0.899 69 M CB 2.720 35.510 32.600 0.316 0.000 1.687 69 M HN 0.281 nan 8.290 nan 0.000 0.455 70 V N 3.631 123.565 119.914 0.033 0.000 2.334 70 V HA 0.603 4.723 4.120 -0.000 0.000 0.281 70 V C -1.267 174.834 176.094 0.012 0.000 1.016 70 V CA -0.475 61.772 62.300 -0.089 0.000 0.832 70 V CB 0.595 32.393 31.823 -0.042 0.000 0.999 70 V HN 0.823 nan 8.190 nan 0.000 0.439 71 Y N 3.437 123.736 120.300 -0.001 0.000 2.638 71 Y HA 0.825 5.375 4.550 -0.000 0.000 0.335 71 Y C -2.905 172.992 175.900 -0.005 0.000 1.155 71 Y CA -3.134 54.964 58.100 -0.003 0.000 1.046 71 Y CB 0.264 38.725 38.460 0.000 0.000 1.303 71 Y HN 0.407 nan 8.280 nan 0.000 0.460 72 P HA 0.047 nan 4.420 nan 0.000 0.265 72 P C -0.932 176.453 177.300 0.140 0.000 1.193 72 P CA -0.189 62.971 63.100 0.100 0.000 0.765 72 P CB 0.633 32.384 31.700 0.085 0.000 0.823 73 Q N 4.661 124.487 119.800 0.043 0.000 2.311 73 Q HA 0.124 4.464 4.340 -0.000 0.000 0.272 73 Q C -1.890 174.156 176.000 0.076 0.000 1.012 73 Q CA -1.608 54.226 55.803 0.051 0.000 0.891 73 Q CB 0.296 29.035 28.738 0.001 0.000 1.201 73 Q HN 0.333 nan 8.270 nan 0.000 0.391 74 P HA 0.100 nan 4.420 nan 0.000 0.271 74 P C -1.246 176.079 177.300 0.041 0.000 1.218 74 P CA -0.061 63.081 63.100 0.069 0.000 0.780 74 P CB 0.647 32.393 31.700 0.077 0.000 0.901 75 K N 2.486 122.903 120.400 0.027 0.000 2.334 75 K HA 0.173 4.493 4.320 -0.000 0.000 0.265 75 K C 1.277 177.885 176.600 0.014 0.000 1.039 75 K CA -0.785 55.512 56.287 0.017 0.000 0.920 75 K CB 1.111 33.616 32.500 0.009 0.000 1.160 75 K HN 0.104 nan 8.250 nan 0.000 0.451 76 V N 2.504 122.427 119.914 0.015 0.000 2.380 76 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 76 V C 1.614 177.713 176.094 0.009 0.000 1.063 76 V CA 1.684 63.993 62.300 0.014 0.000 1.055 76 V CB -0.358 31.473 31.823 0.014 0.000 0.657 76 V HN 0.580 nan 8.190 nan 0.000 0.455 77 L N -0.442 120.784 121.223 0.006 0.000 2.728 77 L HA 0.196 4.536 4.340 -0.000 0.000 0.235 77 L C 0.159 177.028 176.870 -0.001 0.000 1.197 77 L CA 0.145 54.986 54.840 0.003 0.000 0.992 77 L CB -0.102 41.958 42.059 0.002 0.000 1.263 77 L HN 0.209 nan 8.230 nan 0.000 0.484 78 T N 1.703 116.256 114.554 -0.001 0.000 2.892 78 T HA 0.316 4.666 4.350 -0.000 0.000 0.311 78 T C -2.295 172.401 174.700 -0.007 0.000 1.033 78 T CA -1.034 61.063 62.100 -0.006 0.000 0.991 78 T CB 1.726 70.591 68.868 -0.006 0.000 0.981 78 T HN -0.034 nan 8.240 nan 0.000 0.457 79 P HA 0.063 nan 4.420 nan 0.000 0.267 79 P C 1.093 178.380 177.300 -0.022 0.000 1.200 79 P CA -0.322 62.769 63.100 -0.016 0.000 0.772 79 P CB 0.758 32.444 31.700 -0.023 0.000 0.855 80 C N 3.962 123.251 119.300 -0.019 0.000 2.442 80 C HA -0.011 4.449 4.460 -0.000 0.000 0.279 80 C C 0.997 175.957 174.990 -0.049 0.000 1.237 80 C CA 0.742 59.746 59.018 -0.023 0.000 1.722 80 C CB -0.753 26.986 27.740 -0.002 0.000 2.056 80 C HN 0.504 nan 8.230 nan 0.000 0.469 81 R N 0.083 120.540 120.500 -0.072 0.000 2.628 81 R HA 0.303 4.643 4.340 -0.000 0.000 0.288 81 R C -0.032 176.199 176.300 -0.115 0.000 0.980 81 R CA -0.342 55.685 56.100 -0.123 0.000 0.891 81 R CB 1.190 31.360 30.300 -0.217 0.000 1.188 81 R HN 0.465 nan 8.270 nan 0.000 0.450 82 K N 0.456 120.792 120.400 -0.108 0.000 2.358 82 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 82 K C 0.429 176.970 176.600 -0.098 0.000 1.030 82 K CA 0.312 56.549 56.287 -0.083 0.000 1.097 82 K CB 0.621 33.086 32.500 -0.059 0.000 0.862 82 K HN 0.493 nan 8.250 nan 0.000 0.534 83 D N 0.528 120.839 120.400 -0.148 0.000 2.389 83 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 83 D C 0.697 176.866 176.300 -0.218 0.000 1.055 83 D CA 0.124 54.030 54.000 -0.156 0.000 0.856 83 D CB 0.208 40.914 40.800 -0.157 0.000 0.957 83 D HN 0.017 nan 8.370 nan 0.000 0.509 84 V N -2.472 117.250 119.914 -0.321 0.000 3.159 84 V HA 0.535 4.655 4.120 -0.000 0.000 0.308 84 V C -0.878 175.085 176.094 -0.218 0.000 1.190 84 V CA -1.517 60.547 62.300 -0.393 0.000 1.037 84 V CB 2.102 33.255 31.823 -1.116 0.000 1.060 84 V HN -0.020 nan 8.190 nan 0.000 0.437 85 L N 3.193 124.403 121.223 -0.022 0.000 2.361 85 L HA 0.546 4.885 4.340 -0.000 0.000 0.278 85 L C 0.873 177.852 176.870 0.182 0.000 1.113 85 L CA 0.768 55.665 54.840 0.096 0.000 0.849 85 L CB 1.465 43.640 42.059 0.195 0.000 1.155 85 L HN 0.907 nan 8.230 nan 0.000 0.452 86 V N 3.499 123.483 119.914 0.118 0.000 3.578 86 V HA 0.400 4.519 4.120 -0.000 0.000 0.290 86 V C 0.169 176.333 176.094 0.116 0.000 1.376 86 V CA 0.184 62.598 62.300 0.189 0.000 1.083 86 V CB 0.292 32.191 31.823 0.126 0.000 0.911 86 V HN 0.487 nan 8.190 nan 0.000 0.433 87 V N 1.256 121.206 119.914 0.060 0.000 2.851 87 V HA 0.659 4.779 4.120 -0.000 0.000 0.307 87 V C 0.169 176.215 176.094 -0.080 0.000 1.129 87 V CA 0.483 62.772 62.300 -0.018 0.000 0.932 87 V CB 2.424 34.238 31.823 -0.015 0.000 1.024 87 V HN 0.668 nan 8.190 nan 0.000 0.426 88 T N 3.709 118.110 114.554 -0.256 0.000 2.816 88 T HA 0.462 4.812 4.350 -0.000 0.000 0.282 88 T C -1.953 172.497 174.700 -0.417 0.000 0.993 88 T CA -1.250 60.562 62.100 -0.480 0.000 0.994 88 T CB 1.256 69.322 68.868 -1.336 0.000 1.025 88 T HN 0.520 nan 8.240 nan 0.000 0.529 89 P HA 0.079 nan 4.420 nan 0.000 0.228 89 P C 0.311 177.680 177.300 0.114 0.000 1.151 89 P CA 0.608 63.696 63.100 -0.020 0.000 0.770 89 P CB -0.175 31.598 31.700 0.121 0.000 0.786 90 W N -1.846 119.516 121.300 0.104 0.000 3.102 90 W HA 0.509 5.169 4.660 -0.000 0.000 0.401 90 W C -0.301 176.267 176.519 0.082 0.000 1.070 90 W CA -0.558 56.836 57.345 0.081 0.000 1.921 90 W CB -0.945 28.562 29.460 0.079 0.000 1.118 90 W HN -0.331 nan 8.180 nan 0.000 0.647 91 L N 0.546 121.738 121.223 -0.053 0.000 3.865 91 L HA -0.248 4.092 4.340 -0.000 0.000 0.408 91 L C 0.513 177.365 176.870 -0.031 0.000 1.209 91 L CA 0.576 55.399 54.840 -0.029 0.000 0.940 91 L CB -2.168 39.924 42.059 0.055 0.000 1.971 91 L HN 0.393 nan 8.230 nan 0.000 0.899 92 A N 0.544 123.258 122.820 -0.177 0.000 2.292 92 A HA 0.797 5.116 4.320 -0.000 0.000 0.319 92 A C -1.941 175.593 177.584 -0.083 0.000 1.206 92 A CA -1.321 50.687 52.037 -0.049 0.000 0.835 92 A CB 0.677 19.713 19.000 0.060 0.000 1.164 92 A HN 0.082 nan 8.150 nan 0.000 0.505 93 P HA 0.257 nan 4.420 nan 0.000 0.271 93 P C -0.766 176.506 177.300 -0.046 0.000 1.218 93 P CA 0.208 63.298 63.100 -0.017 0.000 0.780 93 P CB 0.769 32.471 31.700 0.003 0.000 0.901 94 I N 2.281 122.847 120.570 -0.007 0.000 2.330 94 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 94 I C 0.171 176.266 176.117 -0.036 0.000 1.001 94 I CA -1.159 60.099 61.300 -0.070 0.000 1.193 94 I CB 1.680 39.701 38.000 0.035 0.000 1.345 94 I HN -0.009 nan 8.210 nan 0.000 0.461 95 V N 6.381 126.162 119.914 -0.222 0.000 2.397 95 V HA 0.088 4.208 4.120 -0.000 0.000 0.262 95 V C -0.606 175.438 176.094 -0.082 0.000 1.047 95 V CA -0.037 62.188 62.300 -0.125 0.000 1.003 95 V CB -0.645 30.973 31.823 -0.342 0.000 1.037 95 V HN 0.569 nan 8.190 nan 0.000 0.480 96 W N 1.992 123.411 121.300 0.198 0.000 2.864 96 W HA 0.576 5.235 4.660 -0.000 0.000 0.343 96 W C 0.117 176.751 176.519 0.193 0.000 1.109 96 W CA -1.021 56.426 57.345 0.170 0.000 1.192 96 W CB 1.133 30.628 29.460 0.058 0.000 1.426 96 W HN 0.422 nan 8.180 nan 0.000 0.529 97 E N 0.684 121.097 120.200 0.355 0.000 2.415 97 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 97 E C 1.020 177.603 176.600 -0.029 0.000 0.995 97 E CA 1.933 58.373 56.400 0.067 0.000 0.915 97 E CB 0.424 30.148 29.700 0.040 0.000 0.951 97 E HN 0.681 nan 8.360 nan 0.000 0.449 98 G N 2.806 111.458 108.800 -0.247 0.000 2.232 98 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.226 98 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.226 98 G C 0.992 175.818 174.900 -0.123 0.000 0.996 98 G CA 0.698 45.694 45.100 -0.173 0.000 0.626 98 G HN 0.809 nan 8.290 nan 0.000 0.509 99 T N -1.134 113.397 114.554 -0.039 0.000 3.067 99 T HA 0.532 4.882 4.350 -0.000 0.000 0.257 99 T C 0.745 175.528 174.700 0.137 0.000 1.105 99 T CA 1.053 63.213 62.100 0.100 0.000 1.104 99 T CB -0.169 68.852 68.868 0.255 0.000 0.925 99 T HN 1.324 nan 8.240 nan 0.000 0.498 100 F N 0.009 119.966 119.950 0.011 0.000 2.577 100 F HA 0.702 5.229 4.527 -0.000 0.000 0.318 100 F C -0.765 175.005 175.800 -0.050 0.000 1.065 100 F CA -2.098 55.890 58.000 -0.020 0.000 0.929 100 F CB 1.038 40.027 39.000 -0.017 0.000 1.237 100 F HN -0.208 nan 8.300 nan 0.000 0.468 101 N N 2.908 121.652 118.700 0.074 0.000 2.485 101 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 101 N C 0.379 175.940 175.510 0.085 0.000 0.987 101 N CA -0.272 52.753 53.050 -0.041 0.000 0.940 101 N CB 1.219 39.602 38.487 -0.174 0.000 1.122 101 N HN 0.926 nan 8.380 nan 0.000 0.509 102 I N 3.318 123.968 120.570 0.132 0.000 2.567 102 I HA -0.161 4.009 4.170 -0.000 0.000 0.257 102 I C 1.262 177.425 176.117 0.076 0.000 1.184 102 I CA 1.210 62.613 61.300 0.171 0.000 1.451 102 I CB 0.050 38.107 38.000 0.095 0.000 1.089 102 I HN 0.496 nan 8.210 nan 0.000 0.441 103 D N 0.314 120.723 120.400 0.016 0.000 2.117 103 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 103 D C 2.324 178.626 176.300 0.003 0.000 0.982 103 D CA 1.540 55.547 54.000 0.012 0.000 0.828 103 D CB -0.112 40.687 40.800 -0.002 0.000 0.967 103 D HN 0.385 nan 8.370 nan 0.000 0.464 104 I N 0.778 121.308 120.570 -0.065 0.000 2.202 104 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 104 I C 2.484 178.616 176.117 0.025 0.000 1.091 104 I CA 0.726 61.982 61.300 -0.074 0.000 1.368 104 I CB -0.226 37.659 38.000 -0.192 0.000 1.058 104 I HN -0.050 nan 8.210 nan 0.000 0.410 105 L N 0.371 121.638 121.223 0.073 0.000 2.046 105 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 105 L C 2.161 179.190 176.870 0.264 0.000 1.077 105 L CA 1.745 56.690 54.840 0.176 0.000 0.747 105 L CB -0.843 41.296 42.059 0.133 0.000 0.896 105 L HN 0.318 nan 8.230 nan 0.000 0.432 106 N N -0.640 118.178 118.700 0.195 0.000 2.104 106 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 106 N C 1.817 177.472 175.510 0.242 0.000 1.024 106 N CA 0.903 54.115 53.050 0.270 0.000 0.853 106 N CB 0.079 38.679 38.487 0.189 0.000 1.008 106 N HN 0.291 nan 8.380 nan 0.000 0.424 107 E N 1.194 121.474 120.200 0.133 0.000 2.031 107 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 107 E C 1.990 178.633 176.600 0.072 0.000 0.994 107 E CA 1.161 57.611 56.400 0.082 0.000 0.800 107 E CB -0.246 29.481 29.700 0.045 0.000 0.752 107 E HN 0.493 nan 8.360 nan 0.000 0.447 108 Q N -0.596 119.232 119.800 0.048 0.000 2.061 108 Q HA -0.150 4.189 4.340 -0.000 0.000 0.204 108 Q C 2.138 178.062 176.000 -0.125 0.000 0.984 108 Q CA 1.449 57.205 55.803 -0.079 0.000 0.846 108 Q CB -0.241 28.395 28.738 -0.170 0.000 0.902 108 Q HN 0.244 nan 8.270 nan 0.000 0.421 109 F N -0.039 119.934 119.950 0.038 0.000 2.293 109 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 109 F C 2.386 178.269 175.800 0.138 0.000 1.089 109 F CA 0.555 58.589 58.000 0.056 0.000 1.377 109 F CB 0.116 39.078 39.000 -0.063 0.000 1.051 109 F HN -0.082 nan 8.300 nan 0.000 0.511 110 R N 0.415 121.109 120.500 0.323 0.000 2.090 110 R HA -0.006 4.334 4.340 -0.000 0.000 0.228 110 R C 2.145 178.505 176.300 0.099 0.000 1.110 110 R CA 0.837 57.049 56.100 0.187 0.000 0.973 110 R CB -1.077 29.261 30.300 0.064 0.000 0.869 110 R HN 0.332 nan 8.270 nan 0.000 0.440 111 L N 1.079 122.338 121.223 0.060 0.000 2.450 111 L HA -0.138 4.201 4.340 -0.000 0.000 0.224 111 L C 1.565 178.445 176.870 0.016 0.000 1.149 111 L CA 0.950 55.800 54.840 0.018 0.000 0.816 111 L CB -0.151 41.896 42.059 -0.020 0.000 0.932 111 L HN 0.057 nan 8.230 nan 0.000 0.449 112 Q N -0.497 119.326 119.800 0.038 0.000 2.282 112 Q HA 0.080 4.420 4.340 -0.000 0.000 0.206 112 Q C -0.069 175.985 176.000 0.091 0.000 0.878 112 Q CA -0.049 55.780 55.803 0.043 0.000 0.944 112 Q CB 0.316 29.063 28.738 0.016 0.000 1.100 112 Q HN 0.364 nan 8.270 nan 0.000 0.509 113 N N 0.712 119.478 118.700 0.109 0.000 2.725 113 N HA -0.135 4.605 4.740 -0.000 0.000 0.251 113 N C -0.987 174.613 175.510 0.150 0.000 1.031 113 N CA 0.997 54.115 53.050 0.114 0.000 0.720 113 N CB -1.709 36.824 38.487 0.077 0.000 0.930 113 N HN 0.081 nan 8.380 nan 0.000 0.543 114 T N 0.474 115.162 114.554 0.223 0.000 2.928 114 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 114 T C 0.734 175.559 174.700 0.208 0.000 1.035 114 T CA 0.221 62.480 62.100 0.265 0.000 1.145 114 T CB 0.613 69.716 68.868 0.392 0.000 0.963 114 T HN 0.135 nan 8.240 nan 0.000 0.545 115 T N 3.947 118.617 114.554 0.194 0.000 2.792 115 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 115 T C -0.240 174.572 174.700 0.185 0.000 0.990 115 T CA -0.529 61.667 62.100 0.159 0.000 0.960 115 T CB 0.543 69.501 68.868 0.151 0.000 0.939 115 T HN 0.305 nan 8.240 nan 0.000 0.439 116 I N 2.553 123.204 120.570 0.135 0.000 2.378 116 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 116 I C 0.852 177.083 176.117 0.191 0.000 0.992 116 I CA -0.330 61.064 61.300 0.156 0.000 1.154 116 I CB 1.590 39.603 38.000 0.022 0.000 1.315 116 I HN 0.700 nan 8.210 nan 0.000 0.448 117 G N 5.851 114.788 108.800 0.229 0.000 2.332 117 G HA2 0.593 4.553 3.960 -0.000 0.000 0.310 117 G HA3 0.593 4.553 3.960 -0.000 0.000 0.310 117 G C -1.314 173.719 174.900 0.222 0.000 1.123 117 G CA -0.371 44.903 45.100 0.290 0.000 0.873 117 G HN 0.450 nan 8.290 nan 0.000 0.460 118 L N 2.886 124.233 121.223 0.207 0.000 2.319 118 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 118 L C 0.497 177.512 176.870 0.241 0.000 1.005 118 L CA -0.533 54.377 54.840 0.116 0.000 0.828 118 L CB 1.706 43.707 42.059 -0.095 0.000 1.227 118 L HN 0.600 nan 8.230 nan 0.000 0.415 119 T N 2.788 117.441 114.554 0.164 0.000 2.824 119 T HA 0.815 5.165 4.350 -0.000 0.000 0.280 119 T C -0.328 174.466 174.700 0.156 0.000 0.995 119 T CA -0.400 61.843 62.100 0.240 0.000 1.009 119 T CB 1.501 70.490 68.868 0.203 0.000 0.955 119 T HN 0.824 nan 8.240 nan 0.000 0.452 120 V N -0.118 119.889 119.914 0.156 0.000 2.971 120 V HA 0.834 4.953 4.120 -0.000 0.000 0.309 120 V C -1.612 174.529 176.094 0.078 0.000 1.130 120 V CA -1.404 60.924 62.300 0.046 0.000 0.964 120 V CB 1.558 33.212 31.823 -0.283 0.000 1.029 120 V HN 0.816 nan 8.190 nan 0.000 0.427 121 F N 2.145 122.075 119.950 -0.035 0.000 2.469 121 F HA 0.886 5.413 4.527 -0.000 0.000 0.332 121 F C 0.600 176.380 175.800 -0.033 0.000 1.103 121 F CA -0.318 57.692 58.000 0.017 0.000 0.979 121 F CB 2.247 41.213 39.000 -0.057 0.000 1.137 121 F HN 0.930 nan 8.300 nan 0.000 0.463 122 A N 5.371 128.285 122.820 0.157 0.000 2.815 122 A HA 0.670 4.989 4.320 -0.000 0.000 0.318 122 A C -1.106 176.596 177.584 0.197 0.000 1.186 122 A CA -0.418 51.717 52.037 0.164 0.000 0.754 122 A CB -0.169 18.899 19.000 0.113 0.000 1.151 122 A HN 0.486 nan 8.150 nan 0.000 0.452 123 I N 2.036 122.753 120.570 0.244 0.000 2.525 123 I HA 0.441 4.611 4.170 -0.000 0.000 0.301 123 I C 0.675 176.947 176.117 0.258 0.000 0.992 123 I CA -0.237 61.196 61.300 0.221 0.000 1.162 123 I CB 1.271 39.388 38.000 0.196 0.000 1.332 123 I HN 0.684 nan 8.210 nan 0.000 0.458 124 K N 3.760 124.258 120.400 0.163 0.000 1.867 124 K HA -0.270 4.050 4.320 -0.000 0.000 0.140 124 K C 1.253 177.907 176.600 0.090 0.000 1.408 124 K CA 1.751 58.108 56.287 0.116 0.000 0.461 124 K CB -1.186 31.386 32.500 0.120 0.000 0.594 124 K HN 0.803 nan 8.250 nan 0.000 0.888 125 K N 1.356 121.769 120.400 0.022 0.000 2.515 125 K HA -0.091 4.229 4.320 -0.000 0.000 0.196 125 K C 1.939 178.497 176.600 -0.070 0.000 1.038 125 K CA 1.679 57.923 56.287 -0.072 0.000 0.967 125 K CB -0.224 32.184 32.500 -0.152 0.000 0.780 125 K HN 0.431 nan 8.250 nan 0.000 0.483 126 Y N 1.991 122.391 120.300 0.167 0.000 2.571 126 Y HA -0.111 4.438 4.550 -0.000 0.000 0.294 126 Y C 2.336 178.379 175.900 0.239 0.000 1.141 126 Y CA 0.740 59.034 58.100 0.323 0.000 1.308 126 Y CB -0.213 38.387 38.460 0.234 0.000 1.002 126 Y HN 0.035 nan 8.280 nan 0.000 0.551 127 V N -2.734 117.308 119.914 0.214 0.000 2.720 127 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 127 V C 2.161 178.290 176.094 0.057 0.000 1.082 127 V CA 1.443 63.818 62.300 0.125 0.000 1.101 127 V CB -1.278 30.586 31.823 0.068 0.000 0.693 127 V HN 0.271 nan 8.190 nan 0.000 0.479 128 A N -0.292 122.500 122.820 -0.048 0.000 2.121 128 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 128 A C 1.765 179.214 177.584 -0.225 0.000 1.154 128 A CA 1.403 53.320 52.037 -0.201 0.000 0.679 128 A CB -0.774 18.000 19.000 -0.377 0.000 0.795 128 A HN 0.591 nan 8.150 nan 0.000 0.458 129 F N -0.618 119.372 119.950 0.067 0.000 2.743 129 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 129 F C 1.747 177.619 175.800 0.119 0.000 1.131 129 F CA 0.109 58.166 58.000 0.095 0.000 1.426 129 F CB -0.274 38.802 39.000 0.126 0.000 1.116 129 F HN 0.090 nan 8.300 nan 0.000 0.583 130 L N 0.147 121.507 121.223 0.228 0.000 2.042 130 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 130 L C 2.617 179.598 176.870 0.185 0.000 1.076 130 L CA 1.574 56.520 54.840 0.177 0.000 0.749 130 L CB -0.553 41.558 42.059 0.086 0.000 0.893 130 L HN 0.090 nan 8.230 nan 0.000 0.432 131 K N 0.239 120.710 120.400 0.118 0.000 2.001 131 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 131 K C 2.152 178.825 176.600 0.122 0.000 1.050 131 K CA 1.845 58.183 56.287 0.086 0.000 0.934 131 K CB -0.246 32.281 32.500 0.046 0.000 0.718 131 K HN 0.063 nan 8.250 nan 0.000 0.443 132 L N 0.694 122.012 121.223 0.158 0.000 2.046 132 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 132 L C 2.053 179.060 176.870 0.229 0.000 1.077 132 L CA 1.546 56.490 54.840 0.173 0.000 0.747 132 L CB -0.702 41.466 42.059 0.182 0.000 0.896 132 L HN 0.294 nan 8.230 nan 0.000 0.432 133 F N -0.315 119.731 119.950 0.160 0.000 2.069 133 F HA -0.263 4.263 4.527 -0.000 0.000 0.298 133 F C 2.085 177.997 175.800 0.186 0.000 1.113 133 F CA 2.099 60.224 58.000 0.209 0.000 1.214 133 F CB -0.304 38.803 39.000 0.179 0.000 0.978 133 F HN 0.040 nan 8.300 nan 0.000 0.474 134 L N -0.031 121.334 121.223 0.236 0.000 2.056 134 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 134 L C 2.414 179.235 176.870 -0.081 0.000 1.078 134 L CA 1.638 56.448 54.840 -0.049 0.000 0.749 134 L CB -0.844 41.145 42.059 -0.117 0.000 0.901 134 L HN 0.199 nan 8.230 nan 0.000 0.433 135 E N -0.203 119.997 120.200 0.001 0.000 2.085 135 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 135 E C 2.153 178.760 176.600 0.011 0.000 0.994 135 E CA 1.999 58.402 56.400 0.004 0.000 0.801 135 E CB -0.122 29.598 29.700 0.033 0.000 0.743 135 E HN 0.603 nan 8.360 nan 0.000 0.453 136 T N -1.141 113.456 114.554 0.070 0.000 2.904 136 T HA 0.063 4.413 4.350 -0.000 0.000 0.267 136 T C 2.050 176.786 174.700 0.060 0.000 1.059 136 T CA 0.788 62.981 62.100 0.155 0.000 1.137 136 T CB -0.064 68.991 68.868 0.312 0.000 0.879 136 T HN 0.141 nan 8.240 nan 0.000 0.467 137 A N 1.919 124.663 122.820 -0.127 0.000 1.933 137 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 137 A C 2.430 179.900 177.584 -0.191 0.000 1.175 137 A CA 1.266 52.990 52.037 -0.522 0.000 0.628 137 A CB -0.534 18.180 19.000 -0.476 0.000 0.814 137 A HN 0.412 nan 8.150 nan 0.000 0.444 138 E N 0.203 120.367 120.200 -0.060 0.000 2.204 138 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 138 E C 1.761 178.302 176.600 -0.098 0.000 0.990 138 E CA 1.204 57.594 56.400 -0.016 0.000 0.821 138 E CB -0.166 29.530 29.700 -0.006 0.000 0.750 138 E HN 0.690 nan 8.360 nan 0.000 0.477 139 K N -0.763 119.525 120.400 -0.186 0.000 2.262 139 K HA 0.023 4.343 4.320 -0.000 0.000 0.200 139 K C 1.506 177.800 176.600 -0.510 0.000 1.049 139 K CA 0.606 56.675 56.287 -0.364 0.000 0.979 139 K CB 0.315 32.512 32.500 -0.505 0.000 0.773 139 K HN 0.175 nan 8.250 nan 0.000 0.474 140 H N -1.935 117.086 119.070 -0.081 0.000 3.457 140 H HA 0.105 4.661 4.556 -0.000 0.000 0.255 140 H C -0.539 174.647 175.328 -0.237 0.000 1.082 140 H CA -0.300 55.691 56.048 -0.094 0.000 1.189 140 H CB 0.412 30.190 29.762 0.027 0.000 1.511 140 H HN -0.025 nan 8.280 nan 0.000 0.527 141 F N 3.630 123.298 119.950 -0.469 0.000 2.390 141 F HA 0.249 4.776 4.527 -0.000 0.000 0.361 141 F C 0.710 176.307 175.800 -0.337 0.000 1.124 141 F CA -0.676 56.988 58.000 -0.559 0.000 1.149 141 F CB 0.414 38.863 39.000 -0.918 0.000 1.160 141 F HN -0.043 nan 8.300 nan 0.000 0.501 142 M N 4.819 123.917 119.600 -0.838 0.000 2.393 142 M HA -0.189 4.291 4.480 -0.000 0.000 0.201 142 M C -0.498 175.684 176.300 -0.197 0.000 0.403 142 M CA 0.339 55.269 55.300 -0.617 0.000 0.471 142 M CB -2.873 29.192 32.600 -0.891 0.000 1.669 142 M HN 0.161 nan 8.290 nan 0.000 0.864 143 V N 0.415 120.250 119.914 -0.131 0.000 2.540 143 V HA 0.369 4.488 4.120 -0.000 0.000 0.297 143 V C 1.693 177.768 176.094 -0.031 0.000 1.024 143 V CA 1.555 63.821 62.300 -0.058 0.000 1.105 143 V CB 0.750 32.548 31.823 -0.042 0.000 0.938 143 V HN 0.943 nan 8.190 nan 0.000 0.482 144 G N 3.744 112.490 108.800 -0.089 0.000 2.238 144 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 144 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 144 G C -0.051 174.631 174.900 -0.364 0.000 0.996 144 G CA 0.113 45.088 45.100 -0.210 0.000 0.632 144 G HN 0.790 nan 8.290 nan 0.000 0.503 145 H N -0.005 119.012 119.070 -0.089 0.000 2.615 145 H HA 0.758 5.314 4.556 -0.000 0.000 0.346 145 H C 0.577 175.859 175.328 -0.076 0.000 1.200 145 H CA -0.735 55.266 56.048 -0.078 0.000 1.264 145 H CB 0.690 30.378 29.762 -0.122 0.000 1.699 145 H HN 0.197 nan 8.280 nan 0.000 0.567 146 R N 0.868 121.421 120.500 0.088 0.000 2.347 146 R HA 0.370 4.710 4.340 -0.000 0.000 0.304 146 R C -1.021 175.287 176.300 0.015 0.000 1.072 146 R CA -0.282 55.839 56.100 0.034 0.000 0.980 146 R CB 0.514 30.847 30.300 0.055 0.000 0.986 146 R HN 0.193 nan 8.270 nan 0.000 0.448 147 V N 2.996 122.882 119.914 -0.046 0.000 2.656 147 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 147 V C -0.801 175.205 176.094 -0.147 0.000 1.051 147 V CA -0.765 61.470 62.300 -0.108 0.000 0.893 147 V CB 1.811 33.493 31.823 -0.234 0.000 0.999 147 V HN 0.783 nan 8.190 nan 0.000 0.426 148 H N 3.769 122.709 119.070 -0.216 0.000 2.708 148 H HA 0.542 5.097 4.556 -0.000 0.000 0.320 148 H C -1.396 173.697 175.328 -0.392 0.000 0.991 148 H CA -0.587 55.288 56.048 -0.287 0.000 1.243 148 H CB 0.886 30.526 29.762 -0.203 0.000 1.446 148 H HN 0.626 nan 8.280 nan 0.000 0.502 149 Y N 3.827 124.126 120.300 -0.000 0.000 2.304 149 Y HA 0.150 4.700 4.550 -0.000 0.000 0.328 149 Y C -0.674 175.088 175.900 -0.229 0.000 1.123 149 Y CA -0.333 57.747 58.100 -0.033 0.000 1.218 149 Y CB 0.690 39.163 38.460 0.022 0.000 1.207 149 Y HN 0.568 nan 8.280 nan 0.000 0.495 150 Y N 1.473 121.904 120.300 0.218 0.000 2.363 150 Y HA 0.464 5.014 4.550 -0.000 0.000 0.325 150 Y C -0.777 175.064 175.900 -0.098 0.000 0.984 150 Y CA -1.096 57.001 58.100 -0.005 0.000 1.248 150 Y CB 1.259 39.759 38.460 0.066 0.000 1.116 150 Y HN 0.245 nan 8.280 nan 0.000 0.470 151 V N 5.288 125.145 119.914 -0.094 0.000 2.333 151 V HA 0.293 4.413 4.120 -0.000 0.000 0.274 151 V C -0.576 175.347 176.094 -0.286 0.000 1.028 151 V CA -0.801 61.430 62.300 -0.115 0.000 0.851 151 V CB 0.062 31.845 31.823 -0.066 0.000 1.000 151 V HN 0.462 nan 8.190 nan 0.000 0.456 152 F N 3.396 123.166 119.950 -0.300 0.000 2.404 152 F HA 0.622 5.149 4.527 -0.000 0.000 0.358 152 F C 0.638 176.317 175.800 -0.202 0.000 1.120 152 F CA 0.067 57.844 58.000 -0.372 0.000 1.144 152 F CB 1.672 40.119 39.000 -0.921 0.000 1.133 152 F HN 0.457 nan 8.300 nan 0.000 0.495 153 T N 1.136 115.715 114.554 0.042 0.000 2.843 153 T HA 0.231 4.581 4.350 -0.000 0.000 0.302 153 T C -0.035 174.707 174.700 0.070 0.000 1.232 153 T CA -0.733 61.409 62.100 0.069 0.000 1.009 153 T CB 1.286 70.178 68.868 0.039 0.000 1.254 153 T HN 0.623 nan 8.240 nan 0.000 0.504 154 D N 1.254 121.703 120.400 0.081 0.000 2.349 154 D HA 0.087 4.727 4.640 -0.000 0.000 0.214 154 D C 0.243 176.571 176.300 0.046 0.000 1.063 154 D CA 0.138 54.178 54.000 0.067 0.000 0.847 154 D CB 0.341 41.187 40.800 0.078 0.000 0.933 154 D HN 0.557 nan 8.370 nan 0.000 0.513 155 Q N 0.390 120.215 119.800 0.041 0.000 3.122 155 Q HA 0.255 4.595 4.340 -0.000 0.000 0.282 155 Q C -2.177 173.832 176.000 0.015 0.000 0.947 155 Q CA -1.565 54.254 55.803 0.027 0.000 0.812 155 Q CB 2.045 30.802 28.738 0.031 0.000 1.333 155 Q HN -0.041 nan 8.270 nan 0.000 0.430 156 P HA -0.251 nan 4.420 nan 0.000 0.216 156 P C 1.026 178.322 177.300 -0.007 0.000 1.153 156 P CA 1.491 64.587 63.100 -0.007 0.000 0.858 156 P CB 0.312 32.006 31.700 -0.011 0.000 0.789 157 A N -0.636 122.182 122.820 -0.003 0.000 2.172 157 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 157 A C 2.089 179.671 177.584 -0.004 0.000 1.154 157 A CA 1.462 53.496 52.037 -0.005 0.000 0.701 157 A CB -1.212 17.786 19.000 -0.003 0.000 0.789 157 A HN 0.212 nan 8.150 nan 0.000 0.465 158 A N -0.629 122.191 122.820 -0.000 0.000 2.251 158 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 158 A C 0.723 178.308 177.584 0.000 0.000 1.187 158 A CA 0.031 52.068 52.037 0.001 0.000 0.823 158 A CB -0.263 18.741 19.000 0.006 0.000 0.846 158 A HN 0.201 nan 8.150 nan 0.000 0.486 159 V N 3.460 123.373 119.914 -0.003 0.000 2.521 159 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 159 V C -1.690 174.399 176.094 -0.009 0.000 1.034 159 V CA -1.236 61.060 62.300 -0.005 0.000 1.045 159 V CB 0.463 32.276 31.823 -0.016 0.000 0.974 159 V HN 0.433 nan 8.190 nan 0.000 0.480 160 P HA 0.152 nan 4.420 nan 0.000 0.271 160 P C -0.499 176.790 177.300 -0.018 0.000 1.218 160 P CA -0.650 62.445 63.100 -0.009 0.000 0.780 160 P CB 0.756 32.456 31.700 -0.000 0.000 0.901 161 R N 2.305 122.795 120.500 -0.017 0.000 2.325 161 R HA 0.319 4.659 4.340 -0.000 0.000 0.323 161 R C -0.842 175.444 176.300 -0.022 0.000 1.177 161 R CA -0.342 55.746 56.100 -0.020 0.000 1.018 161 R CB -0.331 29.960 30.300 -0.016 0.000 1.070 161 R HN 0.249 nan 8.270 nan 0.000 0.495 162 V N 3.812 123.706 119.914 -0.034 0.000 2.481 162 V HA 0.200 4.320 4.120 -0.000 0.000 0.286 162 V C 0.315 176.389 176.094 -0.034 0.000 1.042 162 V CA -0.595 61.682 62.300 -0.038 0.000 0.928 162 V CB 1.922 33.705 31.823 -0.066 0.000 0.986 162 V HN 0.694 nan 8.190 nan 0.000 0.462 163 T N 6.875 121.416 114.554 -0.023 0.000 2.779 163 T HA 0.492 4.842 4.350 -0.000 0.000 0.296 163 T C -0.154 174.541 174.700 -0.008 0.000 0.938 163 T CA -0.024 62.067 62.100 -0.014 0.000 1.119 163 T CB 0.034 68.895 68.868 -0.011 0.000 0.891 163 T HN 0.338 nan 8.240 nan 0.000 0.526 164 L N 2.307 123.532 121.223 0.004 0.000 2.331 164 L HA 0.664 5.004 4.340 -0.000 0.000 0.275 164 L C 1.202 178.083 176.870 0.020 0.000 1.022 164 L CA -1.234 53.626 54.840 0.033 0.000 0.812 164 L CB 1.192 43.292 42.059 0.069 0.000 1.257 164 L HN 0.690 nan 8.230 nan 0.000 0.435 165 G N -0.007 108.807 108.800 0.024 0.000 2.634 165 G HA2 0.228 4.188 3.960 -0.000 0.000 0.255 165 G HA3 0.228 4.188 3.960 -0.000 0.000 0.255 165 G C -0.080 174.818 174.900 -0.002 0.000 1.205 165 G CA -0.240 44.862 45.100 0.003 0.000 0.884 165 G HN 0.522 nan 8.290 nan 0.000 0.549 166 T N -1.160 113.386 114.554 -0.013 0.000 2.932 166 T HA 0.385 4.735 4.350 -0.000 0.000 0.312 166 T C 1.625 176.311 174.700 -0.024 0.000 1.071 166 T CA 1.756 63.845 62.100 -0.019 0.000 1.128 166 T CB -0.005 68.851 68.868 -0.020 0.000 0.984 166 T HN 2.053 nan 8.240 nan 0.000 0.549 167 G N 3.692 112.475 108.800 -0.028 0.000 2.148 167 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.254 167 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.254 167 G C 0.062 174.937 174.900 -0.042 0.000 0.981 167 G CA 0.381 45.462 45.100 -0.032 0.000 0.670 167 G HN 0.864 nan 8.290 nan 0.000 0.528 168 R N 0.076 120.553 120.500 -0.039 0.000 2.621 168 R HA 0.632 4.972 4.340 -0.000 0.000 0.292 168 R C 0.044 176.319 176.300 -0.042 0.000 0.969 168 R CA -0.653 55.422 56.100 -0.041 0.000 0.887 168 R CB 1.558 31.871 30.300 0.022 0.000 1.180 168 R HN 0.572 nan 8.270 nan 0.000 0.450 169 Q N 2.692 122.428 119.800 -0.107 0.000 2.495 169 Q HA 0.647 4.987 4.340 -0.000 0.000 0.287 169 Q C -1.563 174.408 176.000 -0.049 0.000 1.078 169 Q CA -1.084 54.627 55.803 -0.153 0.000 0.793 169 Q CB 2.509 31.019 28.738 -0.380 0.000 1.459 169 Q HN 0.533 nan 8.270 nan 0.000 0.422 170 L N 0.882 122.093 121.223 -0.021 0.000 2.410 170 L HA 0.656 4.996 4.340 -0.000 0.000 0.270 170 L C -1.500 175.369 176.870 -0.000 0.000 0.983 170 L CA -0.346 54.534 54.840 0.067 0.000 0.822 170 L CB 2.521 44.614 42.059 0.056 0.000 1.285 170 L HN 0.816 nan 8.230 nan 0.000 0.409 171 S N 3.126 118.835 115.700 0.014 0.000 2.473 171 S HA 0.597 5.067 4.470 -0.000 0.000 0.307 171 S C -0.755 173.806 174.600 -0.065 0.000 1.094 171 S CA -0.516 57.687 58.200 0.006 0.000 1.070 171 S CB 1.956 65.212 63.200 0.093 0.000 1.019 171 S HN 0.380 nan 8.310 nan 0.000 0.480 172 V N 4.808 124.676 119.914 -0.077 0.000 2.370 172 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 172 V C -0.519 175.479 176.094 -0.161 0.000 1.029 172 V CA -0.479 61.751 62.300 -0.117 0.000 0.870 172 V CB 0.847 32.627 31.823 -0.071 0.000 0.984 172 V HN 0.701 nan 8.190 nan 0.000 0.451 173 L N 4.548 125.601 121.223 -0.283 0.000 2.319 173 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 173 L C 0.152 176.936 176.870 -0.144 0.000 1.005 173 L CA -0.347 54.321 54.840 -0.288 0.000 0.828 173 L CB 1.826 43.507 42.059 -0.631 0.000 1.227 173 L HN 0.632 nan 8.230 nan 0.000 0.415 174 E N 2.877 123.045 120.200 -0.053 0.000 2.354 174 E HA 0.458 4.808 4.350 -0.000 0.000 0.269 174 E C -0.746 175.888 176.600 0.058 0.000 1.036 174 E CA -0.486 55.918 56.400 0.005 0.000 0.876 174 E CB 1.461 31.163 29.700 0.004 0.000 1.009 174 E HN 0.434 nan 8.360 nan 0.000 0.416 198 R N 1.443 121.908 120.500 -0.058 0.000 2.193 198 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 198 R C 2.286 178.554 176.300 -0.054 0.000 1.110 198 R CA 1.107 57.187 56.100 -0.033 0.000 0.988 198 R CB -0.150 30.132 30.300 -0.030 0.000 0.871 198 R HN 0.042 nan 8.270 nan 0.000 0.458 199 R N 0.594 121.004 120.500 -0.150 0.000 2.083 199 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 199 R C 1.646 177.871 176.300 -0.126 0.000 1.137 199 R CA 1.628 57.615 56.100 -0.189 0.000 0.951 199 R CB -0.214 29.872 30.300 -0.355 0.000 0.851 199 R HN 0.078 nan 8.270 nan 0.000 0.434 200 F N 1.186 121.066 119.950 -0.116 0.000 2.126 200 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 200 F C 2.210 177.977 175.800 -0.055 0.000 1.096 200 F CA 0.998 58.916 58.000 -0.136 0.000 1.255 200 F CB -0.637 38.255 39.000 -0.179 0.000 0.997 200 F HN 0.026 nan 8.300 nan 0.000 0.479 201 L N -0.411 120.898 121.223 0.143 0.000 2.127 201 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 201 L C 2.272 179.178 176.870 0.061 0.000 1.089 201 L CA 1.699 56.584 54.840 0.075 0.000 0.757 201 L CB -0.692 41.393 42.059 0.043 0.000 0.899 201 L HN 0.239 nan 8.230 nan 0.000 0.434 202 S N -2.453 113.285 115.700 0.062 0.000 2.535 202 S HA 0.072 4.542 4.470 -0.000 0.000 0.214 202 S C 1.381 176.036 174.600 0.093 0.000 0.980 202 S CA -0.264 57.971 58.200 0.059 0.000 0.907 202 S CB 0.221 63.445 63.200 0.039 0.000 0.790 202 S HN 0.450 nan 8.310 nan 0.000 0.510 203 E N 0.925 121.207 120.200 0.136 0.000 2.330 203 E HA 0.206 4.556 4.350 -0.000 0.000 0.200 203 E C 0.470 177.206 176.600 0.228 0.000 0.922 203 E CA 0.446 56.968 56.400 0.204 0.000 0.935 203 E CB 1.077 30.943 29.700 0.277 0.000 0.917 203 E HN 0.531 nan 8.360 nan 0.000 0.491 204 V N -1.533 118.505 119.914 0.206 0.000 3.102 204 V HA 0.353 4.473 4.120 -0.000 0.000 0.312 204 V C -0.193 175.951 176.094 0.084 0.000 1.135 204 V CA -0.835 61.573 62.300 0.180 0.000 1.022 204 V CB 2.215 34.178 31.823 0.233 0.000 1.056 204 V HN -0.184 nan 8.190 nan 0.000 0.436 205 D N -0.350 120.082 120.400 0.055 0.000 2.262 205 D HA 0.172 4.812 4.640 -0.000 0.000 0.212 205 D C -0.414 175.681 176.300 -0.341 0.000 0.964 205 D CA 1.625 55.545 54.000 -0.133 0.000 0.875 205 D CB 0.392 41.130 40.800 -0.104 0.000 0.996 205 D HN 0.639 nan 8.370 nan 0.000 0.497 206 Y N -0.190 120.150 120.300 0.067 0.000 2.499 206 Y HA 0.497 5.047 4.550 -0.000 0.000 0.347 206 Y C -0.197 175.714 175.900 0.019 0.000 0.987 206 Y CA -0.798 57.334 58.100 0.053 0.000 1.044 206 Y CB 2.154 40.657 38.460 0.070 0.000 1.245 206 Y HN -0.327 nan 8.280 nan 0.000 0.461 207 L N 2.970 124.271 121.223 0.131 0.000 2.341 207 L HA 0.726 5.066 4.340 -0.000 0.000 0.278 207 L C -1.264 175.612 176.870 0.009 0.000 1.005 207 L CA -1.046 53.773 54.840 -0.035 0.000 0.818 207 L CB 1.807 43.708 42.059 -0.262 0.000 1.259 207 L HN 0.347 nan 8.230 nan 0.000 0.418 208 V N 1.959 121.891 119.914 0.031 0.000 2.444 208 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 208 V C -0.577 175.432 176.094 -0.141 0.000 1.022 208 V CA -0.594 61.745 62.300 0.066 0.000 0.850 208 V CB 1.727 33.735 31.823 0.308 0.000 0.992 208 V HN 0.817 nan 8.190 nan 0.000 0.426 209 C N 5.691 124.758 119.300 -0.387 0.000 2.281 209 C HA 0.836 5.296 4.460 -0.000 0.000 0.323 209 C C 0.219 174.979 174.990 -0.383 0.000 1.270 209 C CA -0.803 57.919 59.018 -0.494 0.000 1.559 209 C CB 0.243 27.371 27.740 -1.020 0.000 2.239 209 C HN 0.801 nan 8.230 nan 0.000 0.488 210 V N -0.225 119.576 119.914 -0.188 0.000 3.160 210 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 210 V C -0.944 175.133 176.094 -0.028 0.000 1.181 210 V CA -0.552 61.689 62.300 -0.098 0.000 1.047 210 V CB 1.695 33.428 31.823 -0.150 0.000 1.068 210 V HN 0.589 nan 8.190 nan 0.000 0.441 211 D N 0.506 120.912 120.400 0.009 0.000 2.339 211 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 211 D C 0.634 176.838 176.300 -0.159 0.000 1.115 211 D CA 0.120 54.060 54.000 -0.100 0.000 0.917 211 D CB 2.110 42.835 40.800 -0.125 0.000 1.192 211 D HN 0.487 nan 8.370 nan 0.000 0.428 212 V N 1.362 121.099 119.914 -0.296 0.000 2.878 212 V HA -0.091 4.029 4.120 -0.000 0.000 0.250 212 V C 0.469 176.432 176.094 -0.217 0.000 1.075 212 V CA 0.736 62.786 62.300 -0.417 0.000 1.096 212 V CB -0.141 31.493 31.823 -0.315 0.000 0.724 212 V HN 0.540 nan 8.190 nan 0.000 0.467 213 D N 1.182 121.336 120.400 -0.410 0.000 2.801 213 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 213 D C 0.064 176.119 176.300 -0.408 0.000 1.128 213 D CA 0.188 53.697 54.000 -0.818 0.000 1.003 213 D CB 0.047 40.097 40.800 -1.251 0.000 1.110 213 D HN 0.285 nan 8.370 nan 0.000 0.477 214 M N 0.579 120.082 119.600 -0.162 0.000 2.755 214 M HA 0.390 4.870 4.480 -0.000 0.000 0.273 214 M C -0.708 175.551 176.300 -0.068 0.000 1.278 214 M CA -0.572 54.541 55.300 -0.311 0.000 0.819 214 M CB 2.413 34.508 32.600 -0.841 0.000 1.694 214 M HN 0.210 nan 8.290 nan 0.000 0.460 215 E N 0.317 120.367 120.200 -0.249 0.000 2.343 215 E HA 0.655 5.005 4.350 -0.000 0.000 0.278 215 E C -1.847 174.733 176.600 -0.033 0.000 0.910 215 E CA -0.666 55.724 56.400 -0.016 0.000 0.757 215 E CB 1.815 31.554 29.700 0.064 0.000 1.218 215 E HN 0.313 nan 8.360 nan 0.000 0.435 216 F N 1.405 121.465 119.950 0.183 0.000 2.412 216 F HA 0.402 4.929 4.527 0.000 0.000 0.348 216 F C 1.495 177.313 175.800 0.029 0.000 1.102 216 F CA -0.372 57.744 58.000 0.194 0.000 1.196 216 F CB 1.226 40.328 39.000 0.170 0.000 1.144 216 F HN 0.488 nan 8.300 nan 0.000 0.541 217 R N 0.177 120.647 120.500 -0.049 0.000 2.487 217 R HA 0.174 4.513 4.340 -0.000 0.000 0.272 217 R C -0.573 175.373 176.300 -0.591 0.000 0.928 217 R CA -0.001 55.962 56.100 -0.228 0.000 1.077 217 R CB 0.577 30.806 30.300 -0.118 0.000 1.265 217 R HN 0.577 nan 8.270 nan 0.000 0.537 218 D N -1.241 118.752 120.400 -0.679 0.000 2.692 218 D HA 0.017 4.657 4.640 -0.000 0.000 0.303 218 D C -1.441 174.779 176.300 -0.132 0.000 1.278 218 D CA -0.798 52.933 54.000 -0.447 0.000 0.852 218 D CB 0.923 41.634 40.800 -0.149 0.000 1.375 218 D HN -0.021 nan 8.370 nan 0.000 0.453 219 H N -0.146 118.939 119.070 0.026 0.000 3.125 219 H HA 0.329 4.885 4.556 -0.000 0.000 0.310 219 H C -0.787 174.598 175.328 0.095 0.000 0.980 219 H CA 0.845 56.962 56.048 0.114 0.000 1.422 219 H CB 0.259 30.093 29.762 0.120 0.000 1.432 219 H HN -0.067 nan 8.280 nan 0.000 0.577 220 V N 6.297 125.982 119.914 -0.382 0.000 2.445 220 V HA 0.457 4.577 4.120 -0.000 0.000 0.283 220 V C 0.631 176.365 176.094 -0.600 0.000 1.014 220 V CA 0.175 62.383 62.300 -0.154 0.000 0.852 220 V CB 1.180 33.195 31.823 0.320 0.000 1.021 220 V HN 1.042 nan 8.190 nan 0.000 0.435 221 G N 2.018 110.389 108.800 -0.715 0.000 3.262 221 G HA2 0.516 4.476 3.960 -0.000 0.000 0.229 221 G HA3 0.516 4.476 3.960 -0.000 0.000 0.229 221 G C 1.003 175.542 174.900 -0.601 0.000 1.280 221 G CA 0.228 44.936 45.100 -0.654 0.000 0.951 221 G HN 0.801 nan 8.290 nan 0.000 0.589 222 V N -0.354 119.156 119.914 -0.673 0.000 3.026 222 V HA -0.073 4.047 4.120 -0.000 0.000 0.265 222 V C 2.224 177.782 176.094 -0.892 0.000 1.121 222 V CA 2.374 64.060 62.300 -1.023 0.000 1.142 222 V CB -0.726 30.291 31.823 -1.342 0.000 0.730 222 V HN 0.737 nan 8.190 nan 0.000 0.503 223 E N 2.698 122.511 120.200 -0.646 0.000 2.331 223 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 223 E C 1.977 178.162 176.600 -0.691 0.000 1.008 223 E CA 2.091 58.070 56.400 -0.703 0.000 0.843 223 E CB -0.642 28.300 29.700 -1.263 0.000 0.761 223 E HN 0.894 nan 8.360 nan 0.000 0.507 224 I N -1.631 118.482 120.570 -0.761 0.000 3.226 224 I HA 0.150 4.320 4.170 -0.000 0.000 0.277 224 I C 0.873 176.491 176.117 -0.831 0.000 1.243 224 I CA -0.297 60.449 61.300 -0.924 0.000 1.459 224 I CB -0.080 37.251 38.000 -1.116 0.000 1.093 224 I HN -0.171 nan 8.210 nan 0.000 0.453 225 L N 2.366 123.140 121.223 -0.748 0.000 2.455 225 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 225 L C 0.284 176.987 176.870 -0.280 0.000 1.174 225 L CA 0.564 54.983 54.840 -0.703 0.000 0.869 225 L CB 0.528 41.812 42.059 -1.291 0.000 1.130 225 L HN 0.295 nan 8.230 nan 0.000 0.474 226 T N 2.229 116.779 114.554 -0.006 0.000 2.722 226 T HA 0.241 4.591 4.350 -0.000 0.000 0.314 226 T C -2.352 172.575 174.700 0.378 0.000 1.675 226 T CA -0.720 61.512 62.100 0.220 0.000 1.003 226 T CB 1.478 70.428 68.868 0.137 0.000 1.602 226 T HN 0.177 nan 8.240 nan 0.000 0.496 227 P HA 0.126 nan 4.420 nan 0.000 0.216 227 P C -0.291 177.126 177.300 0.195 0.000 1.153 227 P CA 0.802 64.042 63.100 0.233 0.000 0.858 227 P CB 0.162 31.957 31.700 0.158 0.000 0.789 228 L N -1.414 119.923 121.223 0.189 0.000 2.562 228 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 228 L C -1.548 175.419 176.870 0.162 0.000 0.949 228 L CA -1.157 53.752 54.840 0.115 0.000 0.879 228 L CB 0.981 43.089 42.059 0.082 0.000 1.278 228 L HN -0.149 nan 8.230 nan 0.000 0.404 229 F N 2.401 122.373 119.950 0.036 0.000 2.588 229 F HA 1.028 5.555 4.527 -0.000 0.000 0.314 229 F C -0.053 175.722 175.800 -0.041 0.000 1.069 229 F CA -0.560 57.424 58.000 -0.027 0.000 0.931 229 F CB 1.650 40.587 39.000 -0.105 0.000 1.260 229 F HN 0.621 nan 8.300 nan 0.000 0.465 230 G N 0.260 109.142 108.800 0.137 0.000 2.600 230 G HA2 0.619 4.578 3.960 -0.000 0.000 0.303 230 G HA3 0.619 4.578 3.960 -0.000 0.000 0.303 230 G C -1.772 173.272 174.900 0.240 0.000 1.253 230 G CA -1.105 44.023 45.100 0.047 0.000 0.974 230 G HN 0.769 nan 8.290 nan 0.000 0.483 231 T N 1.055 115.763 114.554 0.255 0.000 2.824 231 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 231 T C 0.152 174.949 174.700 0.161 0.000 0.993 231 T CA -0.354 61.800 62.100 0.091 0.000 0.967 231 T CB 1.344 70.195 68.868 -0.028 0.000 0.960 231 T HN 0.338 nan 8.240 nan 0.000 0.441 232 L N 3.892 125.128 121.223 0.022 0.000 2.477 232 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 232 L C 1.112 178.099 176.870 0.195 0.000 1.157 232 L CA -0.533 54.331 54.840 0.040 0.000 0.889 232 L CB 0.067 42.100 42.059 -0.043 0.000 1.158 232 L HN 0.622 nan 8.230 nan 0.000 0.473 233 H N 7.330 126.511 119.070 0.185 0.000 3.004 233 H HA 0.028 4.584 4.556 -0.000 0.000 0.316 233 H C -1.596 173.927 175.328 0.327 0.000 1.014 233 H CA -1.528 54.686 56.048 0.275 0.000 1.454 233 H CB 1.403 31.430 29.762 0.443 0.000 1.472 233 H HN 0.411 nan 8.280 nan 0.000 0.571 234 P HA -0.091 nan 4.420 nan 0.000 0.221 234 P C 1.082 178.574 177.300 0.320 0.000 1.145 234 P CA 1.408 64.679 63.100 0.286 0.000 0.795 234 P CB 0.048 31.601 31.700 -0.245 0.000 0.775 235 G N -2.217 106.839 108.800 0.427 0.000 3.042 235 G HA2 0.046 4.006 3.960 -0.000 0.000 0.212 235 G HA3 0.046 4.006 3.960 -0.000 0.000 0.212 235 G C 0.517 175.077 174.900 -0.567 0.000 1.166 235 G CA -0.007 45.013 45.100 -0.132 0.000 0.767 235 G HN 0.197 nan 8.290 nan 0.000 0.546 236 F N -1.053 118.950 119.950 0.089 0.000 2.899 236 F HA 0.188 4.715 4.527 -0.000 0.000 0.337 236 F C 1.600 177.499 175.800 0.166 0.000 1.129 236 F CA -1.356 56.654 58.000 0.017 0.000 1.128 236 F CB -0.171 38.727 39.000 -0.170 0.000 1.154 236 F HN 0.217 nan 8.300 nan 0.000 0.531 237 Y N -0.580 119.931 120.300 0.352 0.000 2.403 237 Y HA 0.137 4.687 4.550 -0.000 0.000 0.291 237 Y C 1.749 177.864 175.900 0.358 0.000 1.143 237 Y CA 1.294 59.606 58.100 0.353 0.000 1.257 237 Y CB -0.961 37.698 38.460 0.331 0.000 0.984 237 Y HN 0.011 nan 8.280 nan 0.000 0.550 238 G N -0.151 108.516 108.800 -0.220 0.000 3.393 238 G HA2 0.233 4.193 3.960 -0.000 0.000 0.255 238 G HA3 0.233 4.193 3.960 -0.000 0.000 0.255 238 G C -0.226 174.682 174.900 0.013 0.000 1.097 238 G CA -0.150 44.897 45.100 -0.087 0.000 0.780 238 G HN 0.266 nan 8.290 nan 0.000 0.540 239 S N 0.385 116.163 115.700 0.130 0.000 2.646 239 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 239 S C 0.575 175.174 174.600 -0.001 0.000 1.222 239 S CA -0.528 57.739 58.200 0.112 0.000 1.014 239 S CB 1.528 64.879 63.200 0.253 0.000 0.991 239 S HN 0.470 nan 8.310 nan 0.000 0.533 240 S N 1.030 116.626 115.700 -0.173 0.000 2.601 240 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 240 S C 1.223 175.334 174.600 -0.816 0.000 1.305 240 S CA -0.847 57.151 58.200 -0.336 0.000 1.022 240 S CB 0.579 63.655 63.200 -0.206 0.000 0.940 240 S HN 0.808 nan 8.310 nan 0.000 0.525 241 R N 1.058 120.983 120.500 -0.960 0.000 2.170 241 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 241 R C 1.209 177.080 176.300 -0.715 0.000 1.145 241 R CA 1.474 56.795 56.100 -1.299 0.000 0.984 241 R CB -0.596 29.397 30.300 -0.512 0.000 0.869 241 R HN 0.645 nan 8.270 nan 0.000 0.455 242 E N 1.313 121.271 120.200 -0.404 0.000 2.118 242 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 242 E C 1.995 178.489 176.600 -0.178 0.000 0.992 242 E CA 1.647 57.922 56.400 -0.208 0.000 0.804 242 E CB -0.173 29.445 29.700 -0.137 0.000 0.741 242 E HN 0.596 nan 8.360 nan 0.000 0.458 243 A N 0.627 123.320 122.820 -0.212 0.000 2.169 243 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 243 A C 0.937 178.531 177.584 0.017 0.000 1.153 243 A CA -0.262 51.741 52.037 -0.056 0.000 0.756 243 A CB -0.411 18.592 19.000 0.005 0.000 0.813 243 A HN 0.098 nan 8.150 nan 0.000 0.471 244 F N 1.344 121.094 119.950 -0.333 0.000 2.607 244 F HA 0.019 4.546 4.527 -0.000 0.000 0.374 244 F C 1.500 176.857 175.800 -0.739 0.000 1.104 244 F CA 0.363 57.885 58.000 -0.797 0.000 1.296 244 F CB 0.690 39.035 39.000 -1.090 0.000 1.085 244 F HN 0.181 nan 8.300 nan 0.000 0.584 245 T N 1.344 115.373 114.554 -0.874 0.000 3.624 245 T HA 0.167 4.517 4.350 -0.000 0.000 0.231 245 T C -0.069 174.710 174.700 0.132 0.000 0.865 245 T CA -0.334 61.583 62.100 -0.306 0.000 0.926 245 T CB -1.158 67.555 68.868 -0.258 0.000 1.189 245 T HN 0.356 nan 8.240 nan 0.000 0.640 246 Y N 0.793 121.196 120.300 0.173 0.000 2.335 246 Y HA 0.250 4.800 4.550 -0.000 0.000 0.348 246 Y C 1.152 177.143 175.900 0.151 0.000 1.280 246 Y CA -1.336 56.896 58.100 0.220 0.000 1.504 246 Y CB 0.473 39.026 38.460 0.156 0.000 1.366 246 Y HN 0.233 nan 8.280 nan 0.000 0.621 247 E N 1.286 121.652 120.200 0.276 0.000 2.299 247 E HA 0.050 4.400 4.350 -0.000 0.000 0.272 247 E C -0.100 176.639 176.600 0.231 0.000 1.043 247 E CA -0.156 56.343 56.400 0.163 0.000 0.895 247 E CB 0.555 30.288 29.700 0.055 0.000 1.011 247 E HN 0.373 nan 8.360 nan 0.000 0.432 248 R N 3.807 124.440 120.500 0.222 0.000 2.362 248 R HA 0.196 4.536 4.340 -0.000 0.000 0.227 248 R C -0.078 176.387 176.300 0.274 0.000 0.905 248 R CA -0.017 56.266 56.100 0.306 0.000 1.067 248 R CB 0.036 30.454 30.300 0.197 0.000 1.078 248 R HN 0.395 nan 8.270 nan 0.000 0.516 249 R N 1.339 121.915 120.500 0.127 0.000 2.202 249 R HA 0.185 4.525 4.340 -0.000 0.000 0.334 249 R C -1.748 174.369 176.300 -0.305 0.000 1.036 249 R CA -1.704 54.349 56.100 -0.078 0.000 0.878 249 R CB 0.892 31.162 30.300 -0.051 0.000 1.067 249 R HN -0.187 nan 8.270 nan 0.000 0.457 250 P HA -0.160 nan 4.420 nan 0.000 0.221 250 P C 0.430 177.514 177.300 -0.360 0.000 1.145 250 P CA 1.041 63.542 63.100 -0.998 0.000 0.795 250 P CB 0.366 31.587 31.700 -0.798 0.000 0.775 251 Q N -1.257 118.414 119.800 -0.215 0.000 2.436 251 Q HA 0.038 4.378 4.340 -0.000 0.000 0.209 251 Q C 0.878 176.849 176.000 -0.048 0.000 0.965 251 Q CA 0.505 56.245 55.803 -0.104 0.000 0.910 251 Q CB -0.371 28.320 28.738 -0.079 0.000 0.980 251 Q HN 0.104 nan 8.270 nan 0.000 0.491 252 S N -0.446 115.234 115.700 -0.033 0.000 2.541 252 S HA 0.123 4.593 4.470 -0.000 0.000 0.283 252 S C 0.789 175.423 174.600 0.056 0.000 1.196 252 S CA -0.655 57.556 58.200 0.019 0.000 1.062 252 S CB 0.947 64.153 63.200 0.011 0.000 1.009 252 S HN 0.095 nan 8.310 nan 0.000 0.502 253 Q N 2.617 122.458 119.800 0.067 0.000 2.291 253 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 253 Q C 1.741 177.762 176.000 0.035 0.000 0.970 253 Q CA 1.285 57.138 55.803 0.082 0.000 0.876 253 Q CB -0.339 28.479 28.738 0.133 0.000 0.935 253 Q HN 0.811 nan 8.270 nan 0.000 0.455 254 A N -0.160 122.605 122.820 -0.091 0.000 2.251 254 A HA -0.029 4.291 4.320 -0.000 0.000 0.209 254 A C 0.368 177.910 177.584 -0.069 0.000 1.187 254 A CA -0.456 51.453 52.037 -0.214 0.000 0.823 254 A CB -0.422 18.226 19.000 -0.587 0.000 0.846 254 A HN 0.288 nan 8.150 nan 0.000 0.486 255 Y N 0.928 121.168 120.300 -0.100 0.000 2.810 255 Y HA 0.285 4.835 4.550 -0.000 0.000 0.332 255 Y C -0.346 175.512 175.900 -0.070 0.000 1.243 255 Y CA -0.094 57.971 58.100 -0.059 0.000 1.537 255 Y CB -0.075 38.364 38.460 -0.035 0.000 1.265 255 Y HN 0.221 nan 8.280 nan 0.000 0.572 256 I N 9.588 129.799 120.570 -0.599 0.000 2.500 256 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 256 I C -2.345 173.432 176.117 -0.567 0.000 1.063 256 I CA -2.194 58.729 61.300 -0.628 0.000 1.062 256 I CB 2.188 39.896 38.000 -0.488 0.000 1.223 256 I HN 0.503 nan 8.210 nan 0.000 0.435 257 P HA 0.092 nan 4.420 nan 0.000 0.272 257 P C 0.070 177.352 177.300 -0.029 0.000 1.240 257 P CA -0.373 62.584 63.100 -0.238 0.000 0.791 257 P CB 1.111 32.717 31.700 -0.157 0.000 0.978 258 K N 1.005 121.425 120.400 0.033 0.000 2.281 258 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 258 K C 0.977 177.579 176.600 0.004 0.000 1.046 258 K CA 1.504 57.809 56.287 0.030 0.000 0.938 258 K CB -0.722 31.791 32.500 0.022 0.000 0.737 258 K HN 0.605 nan 8.250 nan 0.000 0.458 259 D N -0.169 120.230 120.400 -0.002 0.000 2.342 259 D HA 0.032 4.671 4.640 -0.000 0.000 0.221 259 D C -0.037 176.259 176.300 -0.008 0.000 1.101 259 D CA -0.043 53.950 54.000 -0.011 0.000 0.837 259 D CB 0.055 40.849 40.800 -0.010 0.000 0.938 259 D HN 0.089 nan 8.370 nan 0.000 0.508 260 E N -0.424 119.781 120.200 0.008 0.000 2.299 260 E HA 0.640 4.990 4.350 -0.000 0.000 0.265 260 E C -0.391 176.286 176.600 0.129 0.000 0.911 260 E CA -1.219 55.188 56.400 0.013 0.000 0.789 260 E CB 2.229 31.890 29.700 -0.066 0.000 1.246 260 E HN 0.183 nan 8.360 nan 0.000 0.427 261 G N 1.666 110.542 108.800 0.128 0.000 2.931 261 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.675 261 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.675 261 G C -0.536 174.506 174.900 0.237 0.000 1.339 261 G CA -0.673 44.615 45.100 0.315 0.000 0.866 261 G HN 0.523 nan 8.290 nan 0.000 0.616 262 D N 0.331 120.850 120.400 0.198 0.000 2.468 262 D HA 0.269 4.909 4.640 -0.000 0.000 0.243 262 D C 0.751 176.817 176.300 -0.389 0.000 0.994 262 D CA 1.339 55.267 54.000 -0.120 0.000 0.932 262 D CB 0.312 41.139 40.800 0.045 0.000 1.078 262 D HN 0.355 nan 8.370 nan 0.000 0.473 263 F N -1.395 118.701 119.950 0.242 0.000 2.692 263 F HA 0.344 4.871 4.527 -0.000 0.000 0.320 263 F C -0.965 174.472 175.800 -0.605 0.000 1.123 263 F CA -1.349 56.563 58.000 -0.147 0.000 0.961 263 F CB 1.578 40.308 39.000 -0.450 0.000 1.383 263 F HN -0.299 nan 8.300 nan 0.000 0.483 264 Y N 1.695 121.461 120.300 -0.890 0.000 2.417 264 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 264 Y C -1.286 174.396 175.900 -0.363 0.000 0.961 264 Y CA -1.003 56.611 58.100 -0.810 0.000 1.215 264 Y CB 0.280 37.917 38.460 -1.372 0.000 1.120 264 Y HN 0.387 nan 8.280 nan 0.000 0.499 265 Y N 5.064 125.148 120.300 -0.361 0.000 2.335 265 Y HA 0.394 4.944 4.550 -0.000 0.000 0.323 265 Y C -0.202 175.581 175.900 -0.195 0.000 1.224 265 Y CA -0.792 57.215 58.100 -0.155 0.000 1.241 265 Y CB 0.769 39.184 38.460 -0.075 0.000 1.235 265 Y HN 0.412 nan 8.280 nan 0.000 0.492 266 L N 1.441 122.779 121.223 0.192 0.000 2.371 266 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 266 L C 1.419 178.400 176.870 0.186 0.000 1.124 266 L CA 0.106 55.056 54.840 0.184 0.000 0.816 266 L CB 0.932 43.096 42.059 0.175 0.000 1.129 266 L HN 1.016 nan 8.230 nan 0.000 0.448 267 G N 1.405 110.300 108.800 0.158 0.000 2.572 267 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 267 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 267 G C 1.214 176.289 174.900 0.293 0.000 1.133 267 G CA 0.526 45.731 45.100 0.175 0.000 0.791 267 G HN 0.851 nan 8.290 nan 0.000 0.538 268 G N -0.651 108.291 108.800 0.237 0.000 2.920 268 G HA2 0.299 4.259 3.960 -0.000 0.000 0.208 268 G HA3 0.299 4.259 3.960 -0.000 0.000 0.208 268 G C -0.173 174.920 174.900 0.322 0.000 1.159 268 G CA -0.335 44.892 45.100 0.212 0.000 0.784 268 G HN 0.340 nan 8.290 nan 0.000 0.535 269 F N 1.025 121.107 119.950 0.221 0.000 3.395 269 F HA 0.445 4.971 4.527 -0.000 0.000 0.382 269 F C -1.474 174.470 175.800 0.241 0.000 1.264 269 F CA -1.682 56.434 58.000 0.194 0.000 1.277 269 F CB 0.725 39.889 39.000 0.273 0.000 1.780 269 F HN 0.039 nan 8.300 nan 0.000 0.691 270 F N 2.918 123.075 119.950 0.345 0.000 2.715 270 F HA 1.036 5.563 4.527 -0.000 0.000 0.318 270 F C -0.420 175.034 175.800 -0.575 0.000 1.141 270 F CA -0.626 57.242 58.000 -0.220 0.000 0.950 270 F CB 1.598 40.460 39.000 -0.230 0.000 1.374 270 F HN 0.488 nan 8.300 nan 0.000 0.477 271 G N -0.942 107.168 108.800 -1.150 0.000 2.335 271 G HA2 0.674 4.634 3.960 -0.000 0.000 0.291 271 G HA3 0.674 4.634 3.960 -0.000 0.000 0.291 271 G C -0.803 173.716 174.900 -0.635 0.000 1.261 271 G CA 0.090 44.681 45.100 -0.849 0.000 0.871 271 G HN 2.198 nan 8.290 nan 0.000 0.491 272 G N -1.279 107.485 108.800 -0.060 0.000 2.356 272 G HA2 0.582 4.542 3.960 -0.000 0.000 0.266 272 G HA3 0.582 4.542 3.960 -0.000 0.000 0.266 272 G C 0.138 175.214 174.900 0.294 0.000 1.312 272 G CA 0.771 45.999 45.100 0.212 0.000 0.922 272 G HN 2.206 nan 8.290 nan 0.000 0.480 273 S N -0.542 115.278 115.700 0.200 0.000 2.584 273 S HA 0.399 4.868 4.470 -0.000 0.000 0.270 273 S C 1.620 176.199 174.600 -0.035 0.000 1.346 273 S CA 0.263 58.449 58.200 -0.024 0.000 1.018 273 S CB 1.500 64.656 63.200 -0.074 0.000 0.899 273 S HN 1.420 nan 8.310 nan 0.000 0.542 274 V N 1.905 121.770 119.914 -0.082 0.000 2.332 274 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 274 V C 2.924 178.994 176.094 -0.040 0.000 1.055 274 V CA 2.407 64.668 62.300 -0.064 0.000 1.038 274 V CB -1.321 30.484 31.823 -0.031 0.000 0.651 274 V HN 1.029 nan 8.190 nan 0.000 0.450 275 Q N -0.344 119.436 119.800 -0.032 0.000 2.061 275 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 275 Q C 2.282 178.272 176.000 -0.018 0.000 0.984 275 Q CA 1.861 57.653 55.803 -0.018 0.000 0.846 275 Q CB -0.072 28.659 28.738 -0.012 0.000 0.902 275 Q HN 0.600 nan 8.270 nan 0.000 0.421 276 E N -0.226 119.969 120.200 -0.008 0.000 2.106 276 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 276 E C 2.152 178.725 176.600 -0.046 0.000 0.984 276 E CA 0.958 57.357 56.400 -0.001 0.000 0.806 276 E CB -0.093 29.629 29.700 0.037 0.000 0.750 276 E HN 0.261 nan 8.360 nan 0.000 0.458 277 V N 1.483 121.369 119.914 -0.046 0.000 2.427 277 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 277 V C 2.361 178.400 176.094 -0.092 0.000 1.051 277 V CA 1.635 63.901 62.300 -0.057 0.000 1.048 277 V CB -0.448 31.340 31.823 -0.058 0.000 0.666 277 V HN 0.248 nan 8.190 nan 0.000 0.456 278 Q N -0.565 119.190 119.800 -0.076 0.000 2.167 278 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 278 Q C 2.486 178.421 176.000 -0.109 0.000 0.970 278 Q CA 1.201 56.962 55.803 -0.070 0.000 0.855 278 Q CB -0.141 28.583 28.738 -0.025 0.000 0.911 278 Q HN 0.569 nan 8.270 nan 0.000 0.438 279 R N 0.391 120.823 120.500 -0.113 0.000 2.075 279 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 279 R C 2.343 178.449 176.300 -0.324 0.000 1.126 279 R CA 0.956 56.978 56.100 -0.130 0.000 0.963 279 R CB -0.292 29.978 30.300 -0.049 0.000 0.858 279 R HN 0.250 nan 8.270 nan 0.000 0.435 280 L N 0.785 121.697 121.223 -0.518 0.000 2.005 280 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 280 L C 2.381 178.849 176.870 -0.671 0.000 1.072 280 L CA 2.082 56.273 54.840 -1.081 0.000 0.744 280 L CB -0.537 40.972 42.059 -0.917 0.000 0.895 280 L HN 0.321 nan 8.230 nan 0.000 0.433 281 T N -2.778 111.551 114.554 -0.375 0.000 2.833 281 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 281 T C 1.989 176.585 174.700 -0.173 0.000 1.054 281 T CA 1.335 63.290 62.100 -0.242 0.000 1.135 281 T CB -0.476 68.310 68.868 -0.136 0.000 0.869 281 T HN 0.398 nan 8.240 nan 0.000 0.466 282 R N 1.240 121.646 120.500 -0.157 0.000 2.075 282 R HA 0.116 4.456 4.340 -0.000 0.000 0.232 282 R C 2.719 178.983 176.300 -0.061 0.000 1.126 282 R CA 1.224 57.282 56.100 -0.070 0.000 0.963 282 R CB -0.707 29.558 30.300 -0.058 0.000 0.858 282 R HN 0.474 nan 8.270 nan 0.000 0.435 283 A N 0.396 123.130 122.820 -0.144 0.000 1.873 283 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 283 A C 2.451 179.987 177.584 -0.080 0.000 1.186 283 A CA 1.519 53.506 52.037 -0.083 0.000 0.616 283 A CB -0.902 18.062 19.000 -0.060 0.000 0.823 283 A HN 0.581 nan 8.150 nan 0.000 0.442 284 C N -1.720 117.480 119.300 -0.167 0.000 2.446 284 C HA -0.052 4.407 4.460 -0.000 0.000 0.277 284 C C 2.630 177.514 174.990 -0.176 0.000 1.275 284 C CA 1.211 60.133 59.018 -0.159 0.000 1.727 284 C CB -1.513 26.103 27.740 -0.208 0.000 2.010 284 C HN 0.824 nan 8.230 nan 0.000 0.486 285 H N 1.101 120.050 119.070 -0.203 0.000 2.319 285 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 285 H C 2.226 177.471 175.328 -0.139 0.000 1.092 285 H CA 2.019 57.964 56.048 -0.171 0.000 1.302 285 H CB -0.297 29.387 29.762 -0.129 0.000 1.373 285 H HN 0.538 nan 8.280 nan 0.000 0.497 286 Q N -0.536 119.166 119.800 -0.163 0.000 2.079 286 Q HA -0.064 4.275 4.340 -0.000 0.000 0.200 286 Q C 2.556 178.467 176.000 -0.148 0.000 0.974 286 Q CA 1.107 56.803 55.803 -0.179 0.000 0.840 286 Q CB -0.105 28.594 28.738 -0.065 0.000 0.898 286 Q HN 0.598 nan 8.270 nan 0.000 0.430 287 A N 0.806 123.565 122.820 -0.102 0.000 1.933 287 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 287 A C 2.033 179.566 177.584 -0.085 0.000 1.175 287 A CA 1.287 53.309 52.037 -0.024 0.000 0.628 287 A CB -0.432 18.642 19.000 0.123 0.000 0.814 287 A HN 0.285 nan 8.150 nan 0.000 0.444 288 M N -1.249 118.162 119.600 -0.315 0.000 2.254 288 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 288 M C 2.260 178.456 176.300 -0.173 0.000 1.066 288 M CA 1.251 56.359 55.300 -0.320 0.000 1.123 288 M CB -0.423 31.919 32.600 -0.430 0.000 1.388 288 M HN 0.416 nan 8.290 nan 0.000 0.425 289 M N -0.518 118.947 119.600 -0.225 0.000 2.132 289 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 289 M C 2.170 178.411 176.300 -0.098 0.000 1.065 289 M CA 1.156 56.344 55.300 -0.185 0.000 1.122 289 M CB -0.469 31.975 32.600 -0.260 0.000 1.365 289 M HN 0.099 nan 8.290 nan 0.000 0.411 290 V N 0.511 120.381 119.914 -0.075 0.000 2.343 290 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 290 V C 1.709 177.799 176.094 -0.008 0.000 1.051 290 V CA 1.973 64.254 62.300 -0.031 0.000 1.036 290 V CB -0.728 31.088 31.823 -0.011 0.000 0.654 290 V HN 0.372 nan 8.190 nan 0.000 0.451 291 D N -0.561 119.849 120.400 0.016 0.000 2.097 291 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 291 D C 2.213 178.522 176.300 0.016 0.000 0.989 291 D CA 1.550 55.574 54.000 0.040 0.000 0.827 291 D CB -0.232 40.635 40.800 0.111 0.000 0.966 291 D HN 0.536 nan 8.370 nan 0.000 0.456 292 Q N 0.142 119.940 119.800 -0.003 0.000 2.061 292 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 292 Q C 1.994 177.986 176.000 -0.013 0.000 0.984 292 Q CA 1.765 57.562 55.803 -0.010 0.000 0.846 292 Q CB -0.140 28.580 28.738 -0.029 0.000 0.902 292 Q HN 0.224 nan 8.270 nan 0.000 0.421 293 A N 0.723 123.531 122.820 -0.021 0.000 2.019 293 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 293 A C 1.391 178.968 177.584 -0.013 0.000 1.164 293 A CA 1.589 53.615 52.037 -0.019 0.000 0.644 293 A CB -0.558 18.428 19.000 -0.024 0.000 0.805 293 A HN 0.601 nan 8.150 nan 0.000 0.449 294 N N -0.811 117.884 118.700 -0.009 0.000 2.322 294 N HA 0.274 5.014 4.740 -0.000 0.000 0.194 294 N C 0.712 176.218 175.510 -0.007 0.000 1.126 294 N CA 0.245 53.290 53.050 -0.008 0.000 0.845 294 N CB 0.125 38.609 38.487 -0.006 0.000 0.976 294 N HN 0.560 nan 8.380 nan 0.000 0.475 295 G N 1.994 110.791 108.800 -0.005 0.000 2.295 295 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 295 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 295 G C -0.237 174.662 174.900 -0.001 0.000 1.055 295 G CA 0.248 45.346 45.100 -0.004 0.000 0.922 295 G HN 0.417 nan 8.290 nan 0.000 0.503 296 I N -1.201 119.373 120.570 0.007 0.000 2.722 296 I HA 0.698 4.868 4.170 -0.000 0.000 0.295 296 I C -1.274 174.863 176.117 0.034 0.000 1.161 296 I CA -1.313 59.993 61.300 0.011 0.000 1.032 296 I CB 2.121 40.123 38.000 0.003 0.000 1.244 296 I HN 0.076 nan 8.210 nan 0.000 0.421 297 E N 5.875 126.095 120.200 0.034 0.000 2.218 297 E HA 0.653 5.003 4.350 -0.000 0.000 0.263 297 E C -0.754 175.863 176.600 0.027 0.000 0.879 297 E CA -0.531 55.913 56.400 0.073 0.000 0.762 297 E CB 1.879 31.635 29.700 0.094 0.000 1.166 297 E HN 0.705 nan 8.360 nan 0.000 0.415 298 A N 3.812 126.669 122.820 0.062 0.000 2.561 298 A HA 0.008 4.328 4.320 -0.000 0.000 0.234 298 A C 1.490 178.955 177.584 -0.198 0.000 1.055 298 A CA 0.491 52.503 52.037 -0.043 0.000 0.756 298 A CB 0.383 19.348 19.000 -0.058 0.000 0.986 298 A HN 0.881 nan 8.150 nan 0.000 0.505 299 V N 2.107 121.891 119.914 -0.218 0.000 2.317 299 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 299 V C 1.117 176.722 176.094 -0.815 0.000 1.065 299 V CA 2.300 64.333 62.300 -0.444 0.000 1.049 299 V CB -0.373 31.271 31.823 -0.298 0.000 0.651 299 V HN 0.871 nan 8.190 nan 0.000 0.450 300 W N -0.210 120.956 121.300 -0.225 0.000 2.357 300 W HA 0.413 5.072 4.660 -0.000 0.000 0.386 300 W C 1.111 177.555 176.519 -0.125 0.000 0.889 300 W CA -0.146 57.079 57.345 -0.200 0.000 2.425 300 W CB 0.010 29.495 29.460 0.041 0.000 1.244 300 W HN 0.426 nan 8.180 nan 0.000 0.646 301 H N -0.781 118.412 119.070 0.204 0.000 1.452 301 H HA -0.320 4.235 4.556 -0.000 0.000 0.090 301 H C 0.974 176.466 175.328 0.272 0.000 0.968 301 H CA 1.621 57.789 56.048 0.199 0.000 1.901 301 H CB -1.394 28.450 29.762 0.137 0.000 2.257 301 H HN 0.071 nan 8.280 nan 0.000 0.961 302 D N 1.224 121.827 120.400 0.340 0.000 2.158 302 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 302 D C 2.094 178.487 176.300 0.155 0.000 0.995 302 D CA 1.793 55.904 54.000 0.187 0.000 0.846 302 D CB -0.317 40.518 40.800 0.059 0.000 0.941 302 D HN 0.567 nan 8.370 nan 0.000 0.456 303 E N 0.158 120.468 120.200 0.184 0.000 2.110 303 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 303 E C 1.669 178.318 176.600 0.083 0.000 0.988 303 E CA 1.101 57.571 56.400 0.116 0.000 0.804 303 E CB 0.112 29.920 29.700 0.180 0.000 0.745 303 E HN 0.096 nan 8.360 nan 0.000 0.458 304 S N -0.331 115.462 115.700 0.155 0.000 2.368 304 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 304 S C 1.600 176.153 174.600 -0.078 0.000 1.029 304 S CA 1.338 59.576 58.200 0.063 0.000 0.988 304 S CB -0.366 62.846 63.200 0.020 0.000 0.838 304 S HN 0.460 nan 8.310 nan 0.000 0.462 305 H N 0.734 119.810 119.070 0.011 0.000 2.389 305 H HA 0.068 4.624 4.556 -0.000 0.000 0.299 305 H C 2.036 177.324 175.328 -0.065 0.000 1.081 305 H CA 1.130 57.163 56.048 -0.025 0.000 1.345 305 H CB -0.299 29.443 29.762 -0.034 0.000 1.393 305 H HN 0.176 nan 8.280 nan 0.000 0.520 306 L N 0.672 121.889 121.223 -0.010 0.000 2.042 306 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 306 L C 1.714 178.533 176.870 -0.086 0.000 1.076 306 L CA 1.707 56.461 54.840 -0.143 0.000 0.749 306 L CB -0.550 41.361 42.059 -0.247 0.000 0.893 306 L HN 0.260 nan 8.230 nan 0.000 0.432 307 N N -0.198 118.457 118.700 -0.075 0.000 2.166 307 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 307 N C 1.833 177.268 175.510 -0.124 0.000 1.019 307 N CA 1.279 54.294 53.050 -0.058 0.000 0.856 307 N CB -0.053 38.367 38.487 -0.112 0.000 0.993 307 N HN 0.290 nan 8.380 nan 0.000 0.426 308 K N 0.730 121.050 120.400 -0.133 0.000 2.057 308 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 308 K C 1.961 178.537 176.600 -0.041 0.000 1.050 308 K CA 0.977 57.183 56.287 -0.136 0.000 0.935 308 K CB -0.707 31.733 32.500 -0.100 0.000 0.715 308 K HN 0.150 nan 8.250 nan 0.000 0.439 309 Y N 0.718 120.962 120.300 -0.093 0.000 2.145 309 Y HA -0.087 4.463 4.550 -0.000 0.000 0.286 309 Y C 1.558 177.439 175.900 -0.033 0.000 1.145 309 Y CA 1.833 59.904 58.100 -0.049 0.000 1.148 309 Y CB -0.062 38.298 38.460 -0.167 0.000 0.981 309 Y HN 0.003 nan 8.280 nan 0.000 0.507 310 L N -0.381 120.815 121.223 -0.045 0.000 2.376 310 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 310 L C 2.145 178.925 176.870 -0.149 0.000 1.133 310 L CA 0.461 55.193 54.840 -0.180 0.000 0.816 310 L CB -0.448 41.338 42.059 -0.455 0.000 0.933 310 L HN 0.334 nan 8.230 nan 0.000 0.449 311 L N -0.350 120.805 121.223 -0.114 0.000 2.095 311 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 311 L C 2.538 179.254 176.870 -0.256 0.000 1.080 311 L CA 1.593 56.348 54.840 -0.141 0.000 0.759 311 L CB -0.382 41.578 42.059 -0.166 0.000 0.914 311 L HN 0.051 nan 8.230 nan 0.000 0.439 312 R N -0.796 119.533 120.500 -0.286 0.000 2.246 312 R HA 0.141 4.480 4.340 -0.000 0.000 0.199 312 R C -0.110 175.759 176.300 -0.717 0.000 0.984 312 R CA 0.344 56.182 56.100 -0.437 0.000 1.015 312 R CB -0.655 29.404 30.300 -0.403 0.000 0.930 312 R HN 0.504 nan 8.270 nan 0.000 0.475 313 H N 0.527 119.282 119.070 -0.525 0.000 2.854 313 H HA 0.243 4.799 4.556 -0.000 0.000 0.275 313 H C -0.564 174.505 175.328 -0.431 0.000 1.198 313 H CA -0.731 55.009 56.048 -0.513 0.000 1.489 313 H CB 0.816 30.115 29.762 -0.772 0.000 1.519 313 H HN -0.347 nan 8.280 nan 0.000 0.503 314 K N 3.760 123.908 120.400 -0.420 0.000 2.484 314 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 314 K C -2.313 174.170 176.600 -0.196 0.000 1.013 314 K CA -1.384 54.538 56.287 -0.607 0.000 1.029 314 K CB 0.166 31.828 32.500 -1.396 0.000 0.902 314 K HN 0.458 nan 8.250 nan 0.000 0.481 315 P HA 0.024 nan 4.420 nan 0.000 0.271 315 P C 0.477 178.000 177.300 0.372 0.000 1.218 315 P CA -0.114 63.093 63.100 0.179 0.000 0.780 315 P CB 0.452 32.241 31.700 0.147 0.000 0.901 316 T N -1.166 113.547 114.554 0.265 0.000 3.113 316 T HA 0.130 4.480 4.350 -0.000 0.000 0.256 316 T C 0.562 175.388 174.700 0.209 0.000 1.131 316 T CA 0.557 62.813 62.100 0.261 0.000 1.074 316 T CB -0.040 68.942 68.868 0.191 0.000 0.944 316 T HN 0.383 nan 8.240 nan 0.000 0.516 317 K N 0.161 120.679 120.400 0.197 0.000 2.546 317 K HA 0.614 4.934 4.320 -0.000 0.000 0.264 317 K C -1.991 174.664 176.600 0.092 0.000 0.937 317 K CA -0.793 55.540 56.287 0.077 0.000 0.833 317 K CB 3.166 35.640 32.500 -0.044 0.000 1.378 317 K HN -0.103 nan 8.250 nan 0.000 0.432 318 V N 3.510 123.409 119.914 -0.024 0.000 2.531 318 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 318 V C -0.466 175.463 176.094 -0.274 0.000 1.034 318 V CA -0.928 61.342 62.300 -0.050 0.000 0.865 318 V CB 1.613 33.385 31.823 -0.085 0.000 0.995 318 V HN 0.561 nan 8.190 nan 0.000 0.424 319 L N 4.002 125.017 121.223 -0.346 0.000 2.326 319 L HA 0.494 4.834 4.340 -0.000 0.000 0.278 319 L C 0.954 177.542 176.870 -0.470 0.000 1.092 319 L CA -0.129 54.358 54.840 -0.589 0.000 0.810 319 L CB 1.683 43.212 42.059 -0.882 0.000 1.153 319 L HN 0.838 nan 8.230 nan 0.000 0.439 320 S N 2.323 117.669 115.700 -0.590 0.000 2.617 320 S HA 0.231 4.701 4.470 -0.000 0.000 0.259 320 S C -1.935 172.428 174.600 -0.395 0.000 1.301 320 S CA -1.048 56.622 58.200 -0.885 0.000 0.984 320 S CB 0.636 62.706 63.200 -1.884 0.000 0.954 320 S HN 0.446 nan 8.310 nan 0.000 0.572 321 P HA 0.000 nan 4.420 nan 0.000 0.231 321 P C 0.745 178.034 177.300 -0.019 0.000 1.158 321 P CA 0.813 63.887 63.100 -0.044 0.000 0.763 321 P CB -0.117 31.592 31.700 0.015 0.000 0.805 322 E N -1.468 118.611 120.200 -0.203 0.000 2.209 322 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 322 E C 0.970 177.421 176.600 -0.249 0.000 0.993 322 E CA 1.073 57.305 56.400 -0.280 0.000 0.819 322 E CB -0.520 28.985 29.700 -0.325 0.000 0.745 322 E HN 0.447 nan 8.360 nan 0.000 0.477 323 Y N -0.250 120.031 120.300 -0.031 0.000 2.546 323 Y HA 0.217 4.767 4.550 -0.000 0.000 0.287 323 Y C 0.651 176.789 175.900 0.397 0.000 1.158 323 Y CA 0.387 58.566 58.100 0.132 0.000 1.307 323 Y CB 0.560 38.945 38.460 -0.126 0.000 1.036 323 Y HN -0.064 nan 8.280 nan 0.000 0.532 324 L N 0.320 121.763 121.223 0.366 0.000 2.811 324 L HA 0.188 4.528 4.340 -0.000 0.000 0.251 324 L C -1.665 175.339 176.870 0.224 0.000 0.971 324 L CA -0.294 54.734 54.840 0.314 0.000 0.990 324 L CB 0.701 42.980 42.059 0.366 0.000 1.320 324 L HN 0.140 nan 8.230 nan 0.000 0.473 325 W N 4.105 125.341 121.300 -0.108 0.000 2.902 325 W HA 0.468 5.128 4.660 -0.000 0.000 0.346 325 W C -1.447 174.982 176.519 -0.151 0.000 1.139 325 W CA -0.389 56.878 57.345 -0.130 0.000 1.139 325 W CB 2.248 31.604 29.460 -0.173 0.000 1.439 325 W HN 0.376 nan 8.180 nan 0.000 0.558 326 D N 2.737 122.742 120.400 -0.658 0.000 2.389 326 D HA 0.065 4.705 4.640 -0.000 0.000 0.256 326 D C 0.615 176.696 176.300 -0.365 0.000 1.239 326 D CA -0.112 53.647 54.000 -0.403 0.000 0.925 326 D CB 1.498 42.067 40.800 -0.386 0.000 1.145 326 D HN 0.519 nan 8.370 nan 0.000 0.542 327 Q N 2.443 122.244 119.800 0.001 0.000 2.167 327 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 327 Q C 1.643 177.694 176.000 0.085 0.000 0.970 327 Q CA 1.351 57.258 55.803 0.174 0.000 0.855 327 Q CB 0.317 29.160 28.738 0.175 0.000 0.911 327 Q HN 0.603 nan 8.270 nan 0.000 0.438 328 Q N -0.445 119.364 119.800 0.014 0.000 2.050 328 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 328 Q C 1.723 177.719 176.000 -0.007 0.000 0.980 328 Q CA 1.195 57.006 55.803 0.014 0.000 0.840 328 Q CB 0.091 28.828 28.738 -0.002 0.000 0.898 328 Q HN 0.393 nan 8.270 nan 0.000 0.424 329 L N -0.047 121.135 121.223 -0.070 0.000 2.375 329 L HA 0.059 4.399 4.340 -0.000 0.000 0.215 329 L C 1.737 178.550 176.870 -0.095 0.000 1.108 329 L CA 0.926 55.713 54.840 -0.088 0.000 0.830 329 L CB -0.217 41.763 42.059 -0.132 0.000 0.959 329 L HN 0.357 nan 8.230 nan 0.000 0.457 330 L N -1.974 119.175 121.223 -0.122 0.000 2.966 330 L HA 0.357 4.697 4.340 -0.000 0.000 0.262 330 L C 1.248 178.296 176.870 0.297 0.000 1.165 330 L CA 0.286 55.105 54.840 -0.034 0.000 0.978 330 L CB 0.549 42.322 42.059 -0.477 0.000 1.337 330 L HN 0.314 nan 8.230 nan 0.000 0.563 331 G N 0.779 109.758 108.800 0.299 0.000 2.552 331 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.265 331 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.265 331 G C -1.089 174.161 174.900 0.584 0.000 1.234 331 G CA 0.152 45.481 45.100 0.381 0.000 0.944 331 G HN 0.188 nan 8.290 nan 0.000 0.568 332 W N 2.468 123.902 121.300 0.224 0.000 2.451 332 W HA 0.587 5.247 4.660 -0.000 0.000 0.285 332 W C -2.327 174.206 176.519 0.022 0.000 1.024 332 W CA -2.394 54.993 57.345 0.070 0.000 1.421 332 W CB -0.161 29.310 29.460 0.018 0.000 1.319 332 W HN 0.549 nan 8.180 nan 0.000 0.366 333 P HA 0.220 nan 4.420 nan 0.000 0.269 333 P C 0.824 178.227 177.300 0.172 0.000 1.215 333 P CA 0.349 63.590 63.100 0.235 0.000 0.780 333 P CB 0.995 32.843 31.700 0.246 0.000 0.898 334 A N 2.083 124.953 122.820 0.084 0.000 1.972 334 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 334 A C 2.039 179.640 177.584 0.027 0.000 1.169 334 A CA 1.676 53.724 52.037 0.020 0.000 0.635 334 A CB -1.314 17.683 19.000 -0.006 0.000 0.810 334 A HN 0.469 nan 8.150 nan 0.000 0.446 335 V N -0.191 119.746 119.914 0.039 0.000 2.867 335 V HA 0.008 4.128 4.120 -0.000 0.000 0.260 335 V C 0.621 176.732 176.094 0.030 0.000 1.099 335 V CA 0.980 63.276 62.300 -0.007 0.000 1.122 335 V CB -0.421 31.413 31.823 0.018 0.000 0.708 335 V HN 0.440 nan 8.190 nan 0.000 0.490 336 L N 0.965 122.215 121.223 0.045 0.000 2.272 336 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 336 L C 1.339 178.332 176.870 0.205 0.000 1.045 336 L CA -0.208 54.645 54.840 0.021 0.000 0.842 336 L CB 0.974 42.831 42.059 -0.337 0.000 1.224 336 L HN 0.133 nan 8.230 nan 0.000 0.430 337 R N 1.531 122.122 120.500 0.151 0.000 2.193 337 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 337 R C -0.054 176.382 176.300 0.227 0.000 1.055 337 R CA 0.759 56.958 56.100 0.164 0.000 0.995 337 R CB 0.226 30.571 30.300 0.075 0.000 0.893 337 R HN 0.503 nan 8.270 nan 0.000 0.459 338 K N 0.498 120.960 120.400 0.104 0.000 2.502 338 K HA 0.402 4.721 4.320 -0.000 0.000 0.257 338 K C -1.267 175.159 176.600 -0.290 0.000 0.938 338 K CA -0.592 55.690 56.287 -0.007 0.000 0.819 338 K CB 2.546 35.030 32.500 -0.027 0.000 1.333 338 K HN -0.125 nan 8.250 nan 0.000 0.434 339 L N 3.672 124.622 121.223 -0.455 0.000 2.324 339 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 339 L C 0.867 177.548 176.870 -0.315 0.000 1.012 339 L CA -0.456 54.056 54.840 -0.546 0.000 0.859 339 L CB 1.100 42.654 42.059 -0.843 0.000 1.224 339 L HN 0.546 nan 8.230 nan 0.000 0.429 340 R N 2.422 122.774 120.500 -0.246 0.000 2.105 340 R HA 0.183 4.523 4.340 -0.000 0.000 0.214 340 R C -0.057 176.261 176.300 0.030 0.000 1.091 340 R CA 0.807 56.816 56.100 -0.152 0.000 1.007 340 R CB 0.492 30.620 30.300 -0.287 0.000 0.912 340 R HN 0.329 nan 8.270 nan 0.000 0.450 341 F N 1.834 121.678 119.950 -0.177 0.000 2.579 341 F HA 0.297 4.824 4.527 0.000 0.000 0.325 341 F C -0.796 174.915 175.800 -0.147 0.000 1.162 341 F CA -0.761 57.085 58.000 -0.256 0.000 0.946 341 F CB 1.818 40.676 39.000 -0.236 0.000 1.211 341 F HN -0.103 nan 8.300 nan 0.000 0.447 342 T N 2.350 116.664 114.554 -0.400 0.000 2.901 342 T HA 0.825 5.175 4.350 -0.000 0.000 0.293 342 T C -0.366 174.092 174.700 -0.403 0.000 1.084 342 T CA -0.897 61.016 62.100 -0.312 0.000 1.008 342 T CB 1.655 70.442 68.868 -0.134 0.000 1.170 342 T HN 0.765 nan 8.240 nan 0.000 0.509 343 A N 1.194 123.843 122.820 -0.285 0.000 2.407 343 A HA 0.602 4.922 4.320 -0.000 0.000 0.248 343 A C 0.200 177.696 177.584 -0.146 0.000 1.082 343 A CA -0.624 51.265 52.037 -0.248 0.000 0.785 343 A CB -0.013 18.868 19.000 -0.199 0.000 1.020 343 A HN 0.885 nan 8.150 nan 0.000 0.489 344 V N 5.029 124.881 119.914 -0.104 0.000 2.432 344 V HA 0.284 4.404 4.120 -0.000 0.000 0.275 344 V C -1.119 175.005 176.094 0.050 0.000 1.043 344 V CA -0.942 61.369 62.300 0.018 0.000 0.925 344 V CB 0.553 32.466 31.823 0.150 0.000 0.985 344 V HN 1.017 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.129 63.100 0.049 0.000 0.800 345 P CB 0.000 31.724 31.700 0.040 0.000 0.726