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 1ziz_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 LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG 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 0.000 175.796 175.800 -0.007 0.000 0.967 62 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 62 F CB 0.000 39.000 39.000 0.000 0.000 1.145 63 M N 6.527 125.691 119.600 -0.727 0.000 2.253 63 M HA 0.502 4.982 4.480 0.000 0.000 0.314 63 M C -1.151 174.664 176.300 -0.809 0.000 1.019 63 M CA -0.744 54.211 55.300 -0.574 0.000 0.932 63 M CB 1.734 34.145 32.600 -0.314 0.000 1.606 63 M HN 0.402 nan 8.290 nan 0.000 0.430 64 V N 2.912 122.508 119.914 -0.531 0.000 3.185 64 V HA 0.226 4.347 4.120 0.000 0.000 0.305 64 V C 0.825 176.794 176.094 -0.210 0.000 1.090 64 V CA -0.434 61.659 62.300 -0.344 0.000 1.107 64 V CB 1.260 33.006 31.823 -0.128 0.000 1.061 64 V HN 0.998 nan 8.190 nan 0.000 0.480 65 S N 2.986 118.615 115.700 -0.118 0.000 2.576 65 S HA 0.459 4.929 4.470 0.000 0.000 0.276 65 S C -0.416 174.160 174.600 -0.041 0.000 1.339 65 S CA -0.658 57.502 58.200 -0.067 0.000 1.039 65 S CB 0.213 63.397 63.200 -0.026 0.000 0.902 65 S HN 0.452 nan 8.310 nan 0.000 0.516 66 L N 2.934 124.141 121.223 -0.025 0.000 2.436 66 L HA 0.407 4.747 4.340 0.000 0.000 0.265 66 L C -1.352 175.527 176.870 0.014 0.000 1.168 66 L CA -1.712 53.127 54.840 -0.002 0.000 0.815 66 L CB 0.013 42.082 42.059 0.016 0.000 1.109 66 L HN 0.637 nan 8.230 nan 0.000 0.462 67 P HA 0.158 nan 4.420 nan 0.000 0.279 67 P C -1.025 176.297 177.300 0.037 0.000 1.276 67 P CA -0.887 62.228 63.100 0.025 0.000 0.801 67 P CB 0.661 32.376 31.700 0.024 0.000 1.127 68 R N 0.974 121.490 120.500 0.027 0.000 2.570 68 R HA 0.269 4.609 4.340 0.000 0.000 0.277 68 R C -0.523 175.800 176.300 0.039 0.000 1.039 68 R CA 0.435 56.548 56.100 0.022 0.000 1.065 68 R CB -0.093 30.209 30.300 0.004 0.000 0.964 68 R HN 0.456 nan 8.270 nan 0.000 0.428 69 M N 4.093 123.722 119.600 0.048 0.000 2.446 69 M HA 0.296 4.776 4.480 0.000 0.000 0.294 69 M C -1.350 174.927 176.300 -0.039 0.000 1.158 69 M CA -1.078 54.282 55.300 0.100 0.000 0.899 69 M CB 2.709 35.484 32.600 0.292 0.000 1.687 69 M HN 0.279 nan 8.290 nan 0.000 0.455 70 V N 3.741 123.646 119.914 -0.014 0.000 2.357 70 V HA 0.628 4.748 4.120 0.000 0.000 0.284 70 V C -1.256 174.821 176.094 -0.028 0.000 1.018 70 V CA -0.467 61.754 62.300 -0.131 0.000 0.841 70 V CB 0.724 32.510 31.823 -0.061 0.000 0.991 70 V HN 0.816 nan 8.190 nan 0.000 0.437 71 Y N 3.441 123.741 120.300 -0.000 0.000 2.656 71 Y HA 0.809 5.360 4.550 0.000 0.000 0.334 71 Y C -2.992 172.906 175.900 -0.004 0.000 1.179 71 Y CA -3.343 54.756 58.100 -0.002 0.000 1.050 71 Y CB 0.122 38.583 38.460 0.001 0.000 1.308 71 Y HN 0.418 nan 8.280 nan 0.000 0.456 72 P HA 0.068 nan 4.420 nan 0.000 0.264 72 P C -0.856 176.551 177.300 0.179 0.000 1.193 72 P CA -0.160 63.015 63.100 0.124 0.000 0.763 72 P CB 0.624 32.379 31.700 0.092 0.000 0.810 73 Q N 4.829 124.673 119.800 0.074 0.000 2.311 73 Q HA 0.109 4.449 4.340 0.000 0.000 0.272 73 Q C -1.900 174.154 176.000 0.089 0.000 1.012 73 Q CA -1.581 54.270 55.803 0.079 0.000 0.891 73 Q CB 0.303 29.053 28.738 0.020 0.000 1.201 73 Q HN 0.332 nan 8.270 nan 0.000 0.391 74 P HA 0.089 nan 4.420 nan 0.000 0.271 74 P C -1.294 176.032 177.300 0.043 0.000 1.216 74 P CA -0.047 63.095 63.100 0.069 0.000 0.776 74 P CB 0.652 32.395 31.700 0.072 0.000 0.881 75 K N 2.712 123.129 120.400 0.028 0.000 2.334 75 K HA 0.174 4.494 4.320 0.000 0.000 0.265 75 K C 1.278 177.887 176.600 0.015 0.000 1.039 75 K CA -0.817 55.480 56.287 0.018 0.000 0.920 75 K CB 1.147 33.653 32.500 0.010 0.000 1.160 75 K HN 0.106 nan 8.250 nan 0.000 0.451 76 V N 2.474 122.397 119.914 0.016 0.000 2.380 76 V HA -0.223 3.897 4.120 0.000 0.000 0.251 76 V C 1.621 177.721 176.094 0.009 0.000 1.063 76 V CA 1.665 63.973 62.300 0.014 0.000 1.055 76 V CB -0.392 31.439 31.823 0.014 0.000 0.657 76 V HN 0.581 nan 8.190 nan 0.000 0.455 77 L N -0.390 120.837 121.223 0.006 0.000 2.685 77 L HA 0.200 4.540 4.340 0.000 0.000 0.233 77 L C 0.111 176.980 176.870 -0.001 0.000 1.173 77 L CA 0.187 55.028 54.840 0.003 0.000 0.961 77 L CB -0.149 41.911 42.059 0.002 0.000 1.217 77 L HN 0.222 nan 8.230 nan 0.000 0.478 78 T N 1.460 116.014 114.554 -0.001 0.000 3.008 78 T HA 0.305 4.656 4.350 0.000 0.000 0.328 78 T C -2.341 172.354 174.700 -0.008 0.000 1.020 78 T CA -0.970 61.126 62.100 -0.006 0.000 1.043 78 T CB 1.804 70.668 68.868 -0.007 0.000 1.010 78 T HN -0.051 nan 8.240 nan 0.000 0.466 79 P HA 0.161 nan 4.420 nan 0.000 0.269 79 P C 0.628 177.913 177.300 -0.025 0.000 1.215 79 P CA -0.377 62.713 63.100 -0.017 0.000 0.780 79 P CB 0.778 32.465 31.700 -0.022 0.000 0.898 80 C N 1.478 120.764 119.300 -0.023 0.000 2.442 80 C HA -0.028 4.433 4.460 0.000 0.000 0.279 80 C C 1.348 176.303 174.990 -0.059 0.000 1.237 80 C CA 0.623 59.622 59.018 -0.031 0.000 1.722 80 C CB -0.911 26.822 27.740 -0.012 0.000 2.056 80 C HN 0.532 nan 8.230 nan 0.000 0.469 81 R N 0.352 120.804 120.500 -0.080 0.000 2.686 81 R HA 0.329 4.669 4.340 0.000 0.000 0.286 81 R C -0.320 175.910 176.300 -0.117 0.000 0.969 81 R CA -0.311 55.711 56.100 -0.130 0.000 0.898 81 R CB 1.147 31.309 30.300 -0.230 0.000 1.183 81 R HN 0.419 nan 8.270 nan 0.000 0.456 82 K N 0.544 120.876 120.400 -0.113 0.000 2.402 82 K HA 0.049 4.369 4.320 0.000 0.000 0.204 82 K C 0.165 176.705 176.600 -0.101 0.000 1.056 82 K CA 0.146 56.381 56.287 -0.086 0.000 1.069 82 K CB 0.716 33.180 32.500 -0.060 0.000 0.888 82 K HN 0.511 nan 8.250 nan 0.000 0.546 83 D N 0.403 120.710 120.400 -0.154 0.000 2.417 83 D HA -0.017 4.623 4.640 0.000 0.000 0.207 83 D C 0.651 176.816 176.300 -0.226 0.000 1.075 83 D CA 0.089 53.992 54.000 -0.161 0.000 0.851 83 D CB 0.316 41.017 40.800 -0.165 0.000 0.976 83 D HN 0.001 nan 8.370 nan 0.000 0.505 84 V N -2.389 117.332 119.914 -0.322 0.000 3.114 84 V HA 0.539 4.659 4.120 0.000 0.000 0.308 84 V C -0.928 175.040 176.094 -0.210 0.000 1.168 84 V CA -1.489 60.576 62.300 -0.392 0.000 1.015 84 V CB 2.119 33.269 31.823 -1.121 0.000 1.050 84 V HN -0.016 nan 8.190 nan 0.000 0.433 85 L N 3.195 124.409 121.223 -0.014 0.000 2.361 85 L HA 0.564 4.904 4.340 0.000 0.000 0.278 85 L C 0.877 177.859 176.870 0.187 0.000 1.113 85 L CA 0.750 55.649 54.840 0.099 0.000 0.849 85 L CB 1.500 43.673 42.059 0.190 0.000 1.155 85 L HN 0.920 nan 8.230 nan 0.000 0.452 86 V N 3.511 123.498 119.914 0.121 0.000 3.578 86 V HA 0.399 4.519 4.120 0.000 0.000 0.290 86 V C 0.155 176.319 176.094 0.117 0.000 1.376 86 V CA 0.207 62.621 62.300 0.190 0.000 1.083 86 V CB 0.308 32.207 31.823 0.127 0.000 0.911 86 V HN 0.489 nan 8.190 nan 0.000 0.433 87 V N 1.277 121.228 119.914 0.060 0.000 2.851 87 V HA 0.656 4.777 4.120 0.000 0.000 0.307 87 V C 0.159 176.205 176.094 -0.080 0.000 1.129 87 V CA 0.478 62.768 62.300 -0.017 0.000 0.932 87 V CB 2.411 34.226 31.823 -0.014 0.000 1.024 87 V HN 0.669 nan 8.190 nan 0.000 0.426 88 T N 3.741 118.142 114.554 -0.255 0.000 2.816 88 T HA 0.458 4.808 4.350 0.000 0.000 0.282 88 T C -1.952 172.487 174.700 -0.435 0.000 0.993 88 T CA -1.261 60.544 62.100 -0.493 0.000 0.994 88 T CB 1.257 69.315 68.868 -1.351 0.000 1.025 88 T HN 0.520 nan 8.240 nan 0.000 0.529 89 P HA 0.074 nan 4.420 nan 0.000 0.228 89 P C 0.288 177.649 177.300 0.101 0.000 1.151 89 P CA 0.616 63.696 63.100 -0.034 0.000 0.770 89 P CB -0.170 31.595 31.700 0.108 0.000 0.786 90 W N -1.793 119.566 121.300 0.100 0.000 3.067 90 W HA 0.505 5.165 4.660 0.000 0.000 0.417 90 W C -0.348 176.220 176.519 0.082 0.000 1.029 90 W CA -0.594 56.799 57.345 0.079 0.000 1.992 90 W CB -0.985 28.521 29.460 0.076 0.000 1.122 90 W HN -0.331 nan 8.180 nan 0.000 0.681 91 L N 0.674 121.862 121.223 -0.060 0.000 3.717 91 L HA -0.256 4.085 4.340 0.000 0.000 0.411 91 L C 0.507 177.359 176.870 -0.031 0.000 1.233 91 L CA 0.623 55.443 54.840 -0.033 0.000 0.917 91 L CB -2.128 39.964 42.059 0.054 0.000 1.902 91 L HN 0.417 nan 8.230 nan 0.000 0.894 92 A N -0.486 122.227 122.820 -0.179 0.000 2.292 92 A HA 0.796 5.116 4.320 0.000 0.000 0.319 92 A C -2.222 175.318 177.584 -0.074 0.000 1.206 92 A CA -1.440 50.572 52.037 -0.041 0.000 0.835 92 A CB 0.756 19.806 19.000 0.082 0.000 1.164 92 A HN 0.011 nan 8.150 nan 0.000 0.505 93 P HA 0.265 nan 4.420 nan 0.000 0.271 93 P C -0.787 176.491 177.300 -0.037 0.000 1.218 93 P CA 0.215 63.309 63.100 -0.010 0.000 0.780 93 P CB 0.517 32.220 31.700 0.005 0.000 0.901 94 I N 2.420 122.988 120.570 -0.003 0.000 2.330 94 I HA 0.164 4.334 4.170 0.000 0.000 0.289 94 I C -0.227 175.864 176.117 -0.044 0.000 1.001 94 I CA -1.034 60.224 61.300 -0.070 0.000 1.193 94 I CB 1.439 39.453 38.000 0.022 0.000 1.345 94 I HN -0.033 nan 8.210 nan 0.000 0.461 95 V N 6.384 126.165 119.914 -0.221 0.000 2.397 95 V HA 0.091 4.211 4.120 0.000 0.000 0.262 95 V C -0.603 175.446 176.094 -0.075 0.000 1.047 95 V CA -0.058 62.172 62.300 -0.117 0.000 1.003 95 V CB -0.678 30.952 31.823 -0.321 0.000 1.037 95 V HN 0.570 nan 8.190 nan 0.000 0.480 96 W N 1.970 123.389 121.300 0.199 0.000 2.864 96 W HA 0.580 5.240 4.660 0.000 0.000 0.343 96 W C 0.120 176.742 176.519 0.171 0.000 1.109 96 W CA -1.019 56.424 57.345 0.163 0.000 1.192 96 W CB 1.137 30.626 29.460 0.049 0.000 1.426 96 W HN 0.423 nan 8.180 nan 0.000 0.529 97 E N 0.671 121.073 120.200 0.335 0.000 2.415 97 E HA 0.378 4.728 4.350 0.000 0.000 0.263 97 E C 1.014 177.583 176.600 -0.052 0.000 0.995 97 E CA 1.896 58.320 56.400 0.040 0.000 0.915 97 E CB 0.451 30.167 29.700 0.028 0.000 0.951 97 E HN 0.681 nan 8.360 nan 0.000 0.449 98 G N 2.821 111.459 108.800 -0.270 0.000 2.232 98 G HA2 -0.317 3.643 3.960 0.000 0.000 0.226 98 G HA3 -0.317 3.643 3.960 0.000 0.000 0.226 98 G C 0.982 175.799 174.900 -0.140 0.000 0.996 98 G CA 0.686 45.674 45.100 -0.188 0.000 0.626 98 G HN 0.825 nan 8.290 nan 0.000 0.509 99 T N -1.151 113.364 114.554 -0.066 0.000 3.057 99 T HA 0.546 4.896 4.350 0.000 0.000 0.254 99 T C 0.701 175.473 174.700 0.120 0.000 1.094 99 T CA 0.994 63.141 62.100 0.077 0.000 1.088 99 T CB -0.175 68.832 68.868 0.232 0.000 0.934 99 T HN 1.358 nan 8.240 nan 0.000 0.497 100 F N 0.055 120.011 119.950 0.010 0.000 2.588 100 F HA 0.691 5.218 4.527 0.000 0.000 0.314 100 F C -0.827 174.942 175.800 -0.051 0.000 1.069 100 F CA -2.046 55.942 58.000 -0.021 0.000 0.931 100 F CB 1.161 40.152 39.000 -0.015 0.000 1.260 100 F HN -0.098 nan 8.300 nan 0.000 0.465 101 N N 2.804 121.559 118.700 0.093 0.000 2.485 101 N HA 0.279 5.019 4.740 0.000 0.000 0.243 101 N C 0.541 176.114 175.510 0.105 0.000 0.987 101 N CA -0.550 52.486 53.050 -0.024 0.000 0.940 101 N CB 0.948 39.330 38.487 -0.174 0.000 1.122 101 N HN 0.827 nan 8.380 nan 0.000 0.509 102 I N 3.244 123.912 120.570 0.163 0.000 2.567 102 I HA -0.176 3.995 4.170 0.000 0.000 0.257 102 I C 1.127 177.292 176.117 0.080 0.000 1.184 102 I CA 1.316 62.722 61.300 0.176 0.000 1.451 102 I CB -0.128 37.932 38.000 0.100 0.000 1.089 102 I HN 0.669 nan 8.210 nan 0.000 0.441 103 D N 0.274 120.689 120.400 0.026 0.000 2.117 103 D HA -0.125 4.515 4.640 0.000 0.000 0.198 103 D C 2.328 178.639 176.300 0.017 0.000 0.982 103 D CA 1.536 55.549 54.000 0.022 0.000 0.828 103 D CB -0.128 40.679 40.800 0.012 0.000 0.967 103 D HN 0.377 nan 8.370 nan 0.000 0.464 104 I N 0.711 121.254 120.570 -0.045 0.000 2.202 104 I HA -0.222 3.948 4.170 0.000 0.000 0.242 104 I C 2.457 178.594 176.117 0.034 0.000 1.091 104 I CA 0.699 61.969 61.300 -0.051 0.000 1.368 104 I CB -0.203 37.699 38.000 -0.164 0.000 1.058 104 I HN -0.049 nan 8.210 nan 0.000 0.410 105 L N 0.350 121.618 121.223 0.075 0.000 2.046 105 L HA -0.223 4.117 4.340 0.000 0.000 0.208 105 L C 2.161 179.185 176.870 0.256 0.000 1.077 105 L CA 1.767 56.708 54.840 0.169 0.000 0.747 105 L CB -0.868 41.263 42.059 0.120 0.000 0.896 105 L HN 0.322 nan 8.230 nan 0.000 0.432 106 N N -0.609 118.208 118.700 0.194 0.000 2.104 106 N HA -0.202 4.538 4.740 0.000 0.000 0.190 106 N C 1.818 177.471 175.510 0.238 0.000 1.024 106 N CA 0.962 54.174 53.050 0.271 0.000 0.853 106 N CB 0.064 38.661 38.487 0.184 0.000 1.008 106 N HN 0.302 nan 8.380 nan 0.000 0.424 107 E N 1.181 121.460 120.200 0.132 0.000 2.031 107 E HA -0.210 4.140 4.350 0.000 0.000 0.193 107 E C 1.999 178.641 176.600 0.071 0.000 0.994 107 E CA 1.180 57.629 56.400 0.081 0.000 0.800 107 E CB -0.234 29.495 29.700 0.048 0.000 0.752 107 E HN 0.501 nan 8.360 nan 0.000 0.447 108 Q N -0.538 119.292 119.800 0.049 0.000 2.061 108 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 108 Q C 2.144 178.070 176.000 -0.125 0.000 0.984 108 Q CA 1.527 57.282 55.803 -0.079 0.000 0.846 108 Q CB -0.259 28.376 28.738 -0.172 0.000 0.902 108 Q HN 0.247 nan 8.270 nan 0.000 0.421 109 F N -0.010 119.964 119.950 0.041 0.000 2.293 109 F HA -0.046 4.481 4.527 0.000 0.000 0.297 109 F C 2.388 178.273 175.800 0.141 0.000 1.089 109 F CA 0.558 58.594 58.000 0.060 0.000 1.377 109 F CB 0.101 39.067 39.000 -0.056 0.000 1.051 109 F HN -0.079 nan 8.300 nan 0.000 0.511 110 R N 0.382 121.075 120.500 0.323 0.000 2.090 110 R HA -0.010 4.330 4.340 0.000 0.000 0.228 110 R C 2.183 178.539 176.300 0.093 0.000 1.110 110 R CA 0.830 57.037 56.100 0.178 0.000 0.973 110 R CB -1.062 29.267 30.300 0.049 0.000 0.869 110 R HN 0.339 nan 8.270 nan 0.000 0.440 111 L N 0.982 122.238 121.223 0.055 0.000 2.353 111 L HA -0.146 4.195 4.340 0.000 0.000 0.220 111 L C 1.598 178.474 176.870 0.010 0.000 1.133 111 L CA 1.005 55.852 54.840 0.011 0.000 0.798 111 L CB -0.155 41.888 42.059 -0.028 0.000 0.922 111 L HN 0.050 nan 8.230 nan 0.000 0.445 112 Q N -0.631 119.186 119.800 0.029 0.000 2.319 112 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 112 Q C 0.183 176.235 176.000 0.087 0.000 0.896 112 Q CA -0.096 55.729 55.803 0.036 0.000 0.942 112 Q CB -0.064 28.678 28.738 0.007 0.000 1.083 112 Q HN 0.343 nan 8.270 nan 0.000 0.510 113 N N 1.149 119.911 118.700 0.104 0.000 2.705 113 N HA -0.144 4.596 4.740 0.000 0.000 0.255 113 N C -1.187 174.413 175.510 0.149 0.000 1.008 113 N CA 0.758 53.874 53.050 0.111 0.000 0.742 113 N CB -0.949 37.583 38.487 0.075 0.000 0.906 113 N HN 0.028 nan 8.380 nan 0.000 0.541 114 T N 1.255 115.943 114.554 0.223 0.000 2.902 114 T HA 0.176 4.527 4.350 0.000 0.000 0.301 114 T C 0.386 175.212 174.700 0.210 0.000 1.012 114 T CA 0.379 62.639 62.100 0.267 0.000 1.151 114 T CB 0.651 69.756 68.868 0.395 0.000 0.946 114 T HN 0.243 nan 8.240 nan 0.000 0.542 115 T N 4.147 118.818 114.554 0.195 0.000 2.792 115 T HA 0.542 4.892 4.350 0.000 0.000 0.280 115 T C -0.172 174.639 174.700 0.185 0.000 0.990 115 T CA -0.530 61.666 62.100 0.160 0.000 0.960 115 T CB 0.504 69.463 68.868 0.152 0.000 0.939 115 T HN 0.308 nan 8.240 nan 0.000 0.439 116 I N 2.592 123.244 120.570 0.136 0.000 2.354 116 I HA 0.540 4.710 4.170 0.000 0.000 0.292 116 I C 0.863 177.092 176.117 0.186 0.000 0.989 116 I CA -0.313 61.078 61.300 0.153 0.000 1.188 116 I CB 1.568 39.584 38.000 0.026 0.000 1.342 116 I HN 0.697 nan 8.210 nan 0.000 0.457 117 G N 5.877 114.804 108.800 0.211 0.000 2.332 117 G HA2 0.596 4.556 3.960 0.000 0.000 0.310 117 G HA3 0.596 4.556 3.960 0.000 0.000 0.310 117 G C -1.326 173.694 174.900 0.201 0.000 1.123 117 G CA -0.384 44.877 45.100 0.269 0.000 0.873 117 G HN 0.450 nan 8.290 nan 0.000 0.460 118 L N 2.930 124.277 121.223 0.207 0.000 2.316 118 L HA 0.621 4.961 4.340 0.000 0.000 0.280 118 L C 0.516 177.532 176.870 0.244 0.000 1.006 118 L CA -0.527 54.387 54.840 0.123 0.000 0.836 118 L CB 1.668 43.684 42.059 -0.072 0.000 1.221 118 L HN 0.592 nan 8.230 nan 0.000 0.418 119 T N 2.789 117.444 114.554 0.168 0.000 2.824 119 T HA 0.802 5.152 4.350 0.000 0.000 0.280 119 T C -0.333 174.479 174.700 0.186 0.000 0.995 119 T CA -0.415 61.834 62.100 0.248 0.000 1.009 119 T CB 1.453 70.459 68.868 0.230 0.000 0.955 119 T HN 0.802 nan 8.240 nan 0.000 0.452 120 V N -0.024 119.995 119.914 0.175 0.000 2.888 120 V HA 0.811 4.931 4.120 0.000 0.000 0.309 120 V C -1.595 174.549 176.094 0.083 0.000 1.114 120 V CA -1.408 60.941 62.300 0.081 0.000 0.940 120 V CB 1.529 33.212 31.823 -0.233 0.000 1.021 120 V HN 0.806 nan 8.190 nan 0.000 0.426 121 F N 2.522 122.473 119.950 0.002 0.000 2.427 121 F HA 0.871 5.398 4.527 0.000 0.000 0.346 121 F C 0.624 176.406 175.800 -0.031 0.000 1.120 121 F CA -0.371 57.649 58.000 0.033 0.000 1.033 121 F CB 2.099 41.072 39.000 -0.045 0.000 1.126 121 F HN 0.920 nan 8.300 nan 0.000 0.462 122 A N 5.724 128.625 122.820 0.134 0.000 2.483 122 A HA 0.722 5.043 4.320 0.000 0.000 0.308 122 A C -1.023 176.649 177.584 0.148 0.000 1.291 122 A CA -0.450 51.666 52.037 0.132 0.000 0.774 122 A CB -0.049 19.011 19.000 0.099 0.000 1.134 122 A HN 0.503 nan 8.150 nan 0.000 0.471 123 I N 1.686 122.346 120.570 0.151 0.000 2.562 123 I HA 0.428 4.598 4.170 0.000 0.000 0.301 123 I C 0.823 177.063 176.117 0.205 0.000 1.003 123 I CA -0.363 61.021 61.300 0.140 0.000 1.127 123 I CB 1.289 39.342 38.000 0.088 0.000 1.304 123 I HN 0.921 nan 8.210 nan 0.000 0.446 124 K N 3.157 123.651 120.400 0.156 0.000 1.779 124 K HA -0.269 4.051 4.320 0.000 0.000 0.128 124 K C 1.229 177.936 176.600 0.178 0.000 1.288 124 K CA 1.697 58.077 56.287 0.155 0.000 0.398 124 K CB -0.853 31.747 32.500 0.166 0.000 0.609 124 K HN 0.560 nan 8.250 nan 0.000 0.874 125 K N 0.653 121.163 120.400 0.185 0.000 2.211 125 K HA -0.148 4.173 4.320 0.000 0.000 0.204 125 K C 2.095 178.769 176.600 0.123 0.000 1.047 125 K CA 2.032 58.377 56.287 0.097 0.000 0.935 125 K CB -0.394 32.120 32.500 0.023 0.000 0.728 125 K HN 0.426 nan 8.250 nan 0.000 0.452 126 Y N 1.846 122.267 120.300 0.203 0.000 2.574 126 Y HA -0.129 4.422 4.550 0.000 0.000 0.294 126 Y C 2.331 178.401 175.900 0.283 0.000 1.142 126 Y CA 0.667 58.968 58.100 0.335 0.000 1.314 126 Y CB -0.721 37.835 38.460 0.160 0.000 0.991 126 Y HN -0.052 nan 8.280 nan 0.000 0.555 127 V N -2.662 117.405 119.914 0.256 0.000 2.867 127 V HA -0.180 3.940 4.120 0.000 0.000 0.260 127 V C 2.187 178.334 176.094 0.088 0.000 1.099 127 V CA 1.410 63.800 62.300 0.149 0.000 1.122 127 V CB -1.294 30.581 31.823 0.088 0.000 0.708 127 V HN 0.286 nan 8.190 nan 0.000 0.490 128 A N -0.223 122.606 122.820 0.014 0.000 2.121 128 A HA 0.097 4.417 4.320 0.000 0.000 0.218 128 A C 1.773 179.217 177.584 -0.233 0.000 1.154 128 A CA 1.446 53.383 52.037 -0.166 0.000 0.679 128 A CB -0.800 18.000 19.000 -0.335 0.000 0.795 128 A HN 0.609 nan 8.150 nan 0.000 0.458 129 F N -0.700 119.257 119.950 0.012 0.000 2.776 129 F HA 0.198 4.725 4.527 0.000 0.000 0.300 129 F C 1.720 177.574 175.800 0.090 0.000 1.116 129 F CA 0.082 58.106 58.000 0.041 0.000 1.375 129 F CB -0.206 38.819 39.000 0.041 0.000 1.109 129 F HN 0.087 nan 8.300 nan 0.000 0.585 130 L N 0.225 121.573 121.223 0.209 0.000 2.042 130 L HA -0.260 4.080 4.340 0.000 0.000 0.210 130 L C 2.615 179.590 176.870 0.175 0.000 1.076 130 L CA 1.552 56.493 54.840 0.169 0.000 0.749 130 L CB -0.519 41.590 42.059 0.082 0.000 0.893 130 L HN 0.103 nan 8.230 nan 0.000 0.432 131 K N 0.246 120.708 120.400 0.104 0.000 2.009 131 K HA -0.256 4.064 4.320 0.000 0.000 0.210 131 K C 2.150 178.814 176.600 0.106 0.000 1.049 131 K CA 1.698 58.027 56.287 0.071 0.000 0.929 131 K CB -0.203 32.314 32.500 0.029 0.000 0.714 131 K HN 0.061 nan 8.250 nan 0.000 0.440 132 L N 0.671 121.976 121.223 0.136 0.000 2.046 132 L HA -0.093 4.247 4.340 0.000 0.000 0.208 132 L C 2.039 179.042 176.870 0.222 0.000 1.077 132 L CA 1.521 56.454 54.840 0.155 0.000 0.747 132 L CB -0.668 41.484 42.059 0.155 0.000 0.896 132 L HN 0.273 nan 8.230 nan 0.000 0.432 133 F N -0.313 119.728 119.950 0.151 0.000 2.069 133 F HA -0.259 4.268 4.527 0.000 0.000 0.298 133 F C 2.070 177.979 175.800 0.181 0.000 1.113 133 F CA 2.081 60.205 58.000 0.207 0.000 1.214 133 F CB -0.304 38.803 39.000 0.179 0.000 0.978 133 F HN 0.035 nan 8.300 nan 0.000 0.474 134 L N -0.025 121.316 121.223 0.197 0.000 2.056 134 L HA -0.180 4.160 4.340 0.000 0.000 0.207 134 L C 2.393 179.207 176.870 -0.093 0.000 1.078 134 L CA 1.603 56.396 54.840 -0.078 0.000 0.749 134 L CB -0.851 41.128 42.059 -0.134 0.000 0.901 134 L HN 0.198 nan 8.230 nan 0.000 0.433 135 E N -0.158 120.038 120.200 -0.007 0.000 2.077 135 E HA -0.213 4.137 4.350 0.000 0.000 0.193 135 E C 2.149 178.759 176.600 0.016 0.000 0.989 135 E CA 1.948 58.349 56.400 0.002 0.000 0.800 135 E CB -0.169 29.549 29.700 0.029 0.000 0.746 135 E HN 0.604 nan 8.360 nan 0.000 0.452 136 T N -1.051 113.548 114.554 0.074 0.000 2.985 136 T HA 0.087 4.437 4.350 0.000 0.000 0.266 136 T C 2.069 176.814 174.700 0.076 0.000 1.076 136 T CA 0.751 62.954 62.100 0.172 0.000 1.135 136 T CB -0.037 69.020 68.868 0.316 0.000 0.890 136 T HN 0.142 nan 8.240 nan 0.000 0.480 137 A N 1.896 124.638 122.820 -0.131 0.000 1.930 137 A HA -0.061 4.259 4.320 0.000 0.000 0.217 137 A C 2.431 179.898 177.584 -0.195 0.000 1.175 137 A CA 1.223 52.938 52.037 -0.536 0.000 0.627 137 A CB -0.515 18.192 19.000 -0.489 0.000 0.815 137 A HN 0.407 nan 8.150 nan 0.000 0.443 138 E N 0.210 120.374 120.200 -0.060 0.000 2.153 138 E HA -0.147 4.203 4.350 0.000 0.000 0.194 138 E C 1.770 178.314 176.600 -0.092 0.000 0.988 138 E CA 1.171 57.562 56.400 -0.015 0.000 0.811 138 E CB -0.169 29.528 29.700 -0.005 0.000 0.746 138 E HN 0.676 nan 8.360 nan 0.000 0.466 139 K N -0.875 119.427 120.400 -0.163 0.000 2.262 139 K HA 0.003 4.323 4.320 0.000 0.000 0.200 139 K C 1.208 177.499 176.600 -0.514 0.000 1.049 139 K CA 0.690 56.771 56.287 -0.343 0.000 0.979 139 K CB 0.170 32.399 32.500 -0.451 0.000 0.773 139 K HN 0.215 nan 8.250 nan 0.000 0.474 140 H N -2.367 116.651 119.070 -0.087 0.000 3.440 140 H HA 0.142 4.699 4.556 0.000 0.000 0.259 140 H C -0.748 174.433 175.328 -0.245 0.000 1.120 140 H CA -0.507 55.482 56.048 -0.098 0.000 1.191 140 H CB 0.588 30.367 29.762 0.029 0.000 1.537 140 H HN -0.066 nan 8.280 nan 0.000 0.547 141 F N 2.909 122.570 119.950 -0.482 0.000 2.371 141 F HA 0.224 4.751 4.527 0.000 0.000 0.363 141 F C 0.210 175.802 175.800 -0.345 0.000 1.122 141 F CA -0.969 56.687 58.000 -0.574 0.000 1.129 141 F CB 0.468 38.903 39.000 -0.941 0.000 1.173 141 F HN 0.055 nan 8.300 nan 0.000 0.489 142 M N 4.790 123.873 119.600 -0.862 0.000 2.393 142 M HA -0.189 4.291 4.480 0.000 0.000 0.201 142 M C -0.464 175.717 176.300 -0.198 0.000 0.403 142 M CA 0.344 55.270 55.300 -0.624 0.000 0.471 142 M CB -2.885 29.187 32.600 -0.880 0.000 1.669 142 M HN 0.164 nan 8.290 nan 0.000 0.864 143 V N 0.461 120.295 119.914 -0.134 0.000 2.617 143 V HA 0.345 4.465 4.120 0.000 0.000 0.304 143 V C 1.719 177.794 176.094 -0.032 0.000 1.040 143 V CA 1.621 63.885 62.300 -0.060 0.000 1.149 143 V CB 0.724 32.520 31.823 -0.045 0.000 0.914 143 V HN 0.953 nan 8.190 nan 0.000 0.487 144 G N 3.703 112.450 108.800 -0.088 0.000 2.232 144 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 144 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 144 G C -0.048 174.641 174.900 -0.351 0.000 0.996 144 G CA 0.169 45.149 45.100 -0.200 0.000 0.626 144 G HN 0.801 nan 8.290 nan 0.000 0.509 145 H N -0.093 118.922 119.070 -0.091 0.000 2.615 145 H HA 0.741 5.298 4.556 0.000 0.000 0.346 145 H C 0.586 175.868 175.328 -0.078 0.000 1.200 145 H CA -0.757 55.242 56.048 -0.081 0.000 1.264 145 H CB 0.703 30.388 29.762 -0.129 0.000 1.699 145 H HN 0.183 nan 8.280 nan 0.000 0.567 146 R N 1.005 121.557 120.500 0.087 0.000 2.316 146 R HA 0.328 4.668 4.340 0.000 0.000 0.314 146 R C -1.011 175.299 176.300 0.017 0.000 1.069 146 R CA -0.237 55.884 56.100 0.035 0.000 0.959 146 R CB 0.409 30.743 30.300 0.056 0.000 0.987 146 R HN 0.194 nan 8.270 nan 0.000 0.446 147 V N 3.108 122.995 119.914 -0.044 0.000 2.656 147 V HA 0.221 4.342 4.120 0.000 0.000 0.307 147 V C -0.714 175.298 176.094 -0.137 0.000 1.051 147 V CA -0.765 61.472 62.300 -0.105 0.000 0.893 147 V CB 1.800 33.482 31.823 -0.235 0.000 0.999 147 V HN 0.779 nan 8.190 nan 0.000 0.426 148 H N 3.716 122.664 119.070 -0.203 0.000 2.800 148 H HA 0.531 5.087 4.556 0.000 0.000 0.322 148 H C -1.420 173.705 175.328 -0.338 0.000 0.979 148 H CA -0.597 55.297 56.048 -0.258 0.000 1.277 148 H CB 0.874 30.535 29.762 -0.168 0.000 1.484 148 H HN 0.627 nan 8.280 nan 0.000 0.512 149 Y N 3.848 124.168 120.300 0.034 0.000 2.304 149 Y HA 0.148 4.698 4.550 0.000 0.000 0.328 149 Y C -0.653 175.121 175.900 -0.211 0.000 1.123 149 Y CA -0.328 57.767 58.100 -0.008 0.000 1.218 149 Y CB 0.667 39.145 38.460 0.030 0.000 1.207 149 Y HN 0.563 nan 8.280 nan 0.000 0.495 150 Y N 1.553 121.964 120.300 0.186 0.000 2.376 150 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 150 Y C -0.746 175.048 175.900 -0.176 0.000 0.970 150 Y CA -1.077 56.990 58.100 -0.056 0.000 1.248 150 Y CB 1.234 39.691 38.460 -0.005 0.000 1.117 150 Y HN 0.247 nan 8.280 nan 0.000 0.476 151 V N 5.268 125.085 119.914 -0.161 0.000 2.333 151 V HA 0.276 4.396 4.120 0.000 0.000 0.274 151 V C -0.547 175.327 176.094 -0.365 0.000 1.028 151 V CA -0.780 61.414 62.300 -0.176 0.000 0.851 151 V CB 0.050 31.817 31.823 -0.093 0.000 1.000 151 V HN 0.483 nan 8.190 nan 0.000 0.456 152 F N 3.450 123.224 119.950 -0.292 0.000 2.404 152 F HA 0.612 5.139 4.527 0.000 0.000 0.358 152 F C 0.638 176.318 175.800 -0.199 0.000 1.120 152 F CA 0.113 57.892 58.000 -0.367 0.000 1.144 152 F CB 1.676 40.110 39.000 -0.943 0.000 1.133 152 F HN 0.458 nan 8.300 nan 0.000 0.495 153 T N 1.101 115.676 114.554 0.034 0.000 2.868 153 T HA 0.235 4.585 4.350 0.000 0.000 0.306 153 T C -0.052 174.685 174.700 0.061 0.000 1.224 153 T CA -0.746 61.388 62.100 0.057 0.000 1.012 153 T CB 1.231 70.115 68.868 0.028 0.000 1.221 153 T HN 0.587 nan 8.240 nan 0.000 0.499 154 D N 1.290 121.731 120.400 0.068 0.000 2.349 154 D HA 0.094 4.734 4.640 0.000 0.000 0.214 154 D C 0.297 176.622 176.300 0.042 0.000 1.063 154 D CA 0.248 54.282 54.000 0.057 0.000 0.847 154 D CB 0.237 41.075 40.800 0.063 0.000 0.933 154 D HN 0.578 nan 8.370 nan 0.000 0.513 155 Q N 0.268 120.090 119.800 0.038 0.000 3.122 155 Q HA 0.260 4.600 4.340 0.000 0.000 0.282 155 Q C -2.192 173.817 176.000 0.014 0.000 0.947 155 Q CA -1.593 54.226 55.803 0.027 0.000 0.812 155 Q CB 1.977 30.735 28.738 0.034 0.000 1.333 155 Q HN -0.032 nan 8.270 nan 0.000 0.430 156 P HA -0.259 nan 4.420 nan 0.000 0.216 156 P C 1.080 178.375 177.300 -0.007 0.000 1.154 156 P CA 1.575 64.670 63.100 -0.008 0.000 0.865 156 P CB 0.313 32.007 31.700 -0.011 0.000 0.789 157 A N -0.554 122.265 122.820 -0.002 0.000 2.121 157 A HA 0.049 4.369 4.320 0.000 0.000 0.218 157 A C 2.146 179.729 177.584 -0.003 0.000 1.154 157 A CA 1.533 53.568 52.037 -0.004 0.000 0.679 157 A CB -1.268 17.731 19.000 -0.001 0.000 0.795 157 A HN 0.211 nan 8.150 nan 0.000 0.458 158 A N -0.550 122.272 122.820 0.002 0.000 2.169 158 A HA 0.381 4.701 4.320 0.000 0.000 0.212 158 A C 0.823 178.408 177.584 0.002 0.000 1.153 158 A CA 0.149 52.188 52.037 0.004 0.000 0.756 158 A CB -0.383 18.624 19.000 0.013 0.000 0.813 158 A HN 0.228 nan 8.150 nan 0.000 0.471 159 V N 3.459 123.372 119.914 -0.002 0.000 2.529 159 V HA 0.126 4.246 4.120 0.000 0.000 0.292 159 V C -1.716 174.371 176.094 -0.011 0.000 1.028 159 V CA -1.193 61.103 62.300 -0.007 0.000 1.074 159 V CB 0.288 32.100 31.823 -0.020 0.000 0.958 159 V HN 0.424 nan 8.190 nan 0.000 0.481 160 P HA 0.199 nan 4.420 nan 0.000 0.271 160 P C -0.616 176.671 177.300 -0.022 0.000 1.218 160 P CA -0.495 62.597 63.100 -0.013 0.000 0.780 160 P CB 0.667 32.363 31.700 -0.006 0.000 0.901 161 R N 1.527 122.014 120.500 -0.020 0.000 2.429 161 R HA 0.327 4.667 4.340 0.000 0.000 0.302 161 R C -0.316 175.969 176.300 -0.026 0.000 1.268 161 R CA -0.519 55.567 56.100 -0.024 0.000 1.090 161 R CB 0.075 30.364 30.300 -0.019 0.000 1.102 161 R HN 0.293 nan 8.270 nan 0.000 0.522 162 V N 2.616 122.508 119.914 -0.038 0.000 2.481 162 V HA 0.140 4.260 4.120 0.000 0.000 0.286 162 V C 0.616 176.688 176.094 -0.037 0.000 1.042 162 V CA -0.568 61.707 62.300 -0.042 0.000 0.928 162 V CB 1.876 33.657 31.823 -0.069 0.000 0.986 162 V HN 0.634 nan 8.190 nan 0.000 0.462 163 T N 6.971 121.510 114.554 -0.025 0.000 2.779 163 T HA 0.463 4.813 4.350 0.000 0.000 0.296 163 T C -0.135 174.559 174.700 -0.010 0.000 0.938 163 T CA 0.013 62.103 62.100 -0.016 0.000 1.119 163 T CB -0.021 68.840 68.868 -0.013 0.000 0.891 163 T HN 0.340 nan 8.240 nan 0.000 0.526 164 L N 2.357 123.581 121.223 0.002 0.000 2.331 164 L HA 0.653 4.993 4.340 0.000 0.000 0.275 164 L C 1.225 178.105 176.870 0.017 0.000 1.022 164 L CA -1.226 53.632 54.840 0.030 0.000 0.812 164 L CB 1.175 43.272 42.059 0.064 0.000 1.257 164 L HN 0.690 nan 8.230 nan 0.000 0.435 165 G N 0.036 108.849 108.800 0.022 0.000 2.634 165 G HA2 0.215 4.176 3.960 0.000 0.000 0.255 165 G HA3 0.215 4.176 3.960 0.000 0.000 0.255 165 G C -0.075 174.822 174.900 -0.004 0.000 1.205 165 G CA -0.241 44.859 45.100 0.001 0.000 0.884 165 G HN 0.522 nan 8.290 nan 0.000 0.549 166 T N -1.210 113.336 114.554 -0.015 0.000 2.932 166 T HA 0.393 4.743 4.350 0.000 0.000 0.312 166 T C 1.612 176.297 174.700 -0.025 0.000 1.071 166 T CA 1.711 63.799 62.100 -0.020 0.000 1.128 166 T CB 0.028 68.883 68.868 -0.022 0.000 0.984 166 T HN 2.048 nan 8.240 nan 0.000 0.549 167 G N 3.698 112.481 108.800 -0.029 0.000 2.148 167 G HA2 -0.223 3.738 3.960 0.000 0.000 0.254 167 G HA3 -0.223 3.738 3.960 0.000 0.000 0.254 167 G C 0.080 174.953 174.900 -0.044 0.000 0.981 167 G CA 0.373 45.453 45.100 -0.034 0.000 0.670 167 G HN 0.859 nan 8.290 nan 0.000 0.528 168 R N -0.246 120.231 120.500 -0.039 0.000 2.599 168 R HA 0.714 5.054 4.340 0.000 0.000 0.295 168 R C -0.303 175.970 176.300 -0.046 0.000 0.963 168 R CA -0.675 55.400 56.100 -0.041 0.000 0.883 168 R CB 1.818 32.132 30.300 0.024 0.000 1.171 168 R HN 0.311 nan 8.270 nan 0.000 0.450 169 Q N 2.678 122.413 119.800 -0.109 0.000 2.423 169 Q HA 0.554 4.894 4.340 0.000 0.000 0.278 169 Q C -1.790 174.184 176.000 -0.043 0.000 1.097 169 Q CA -0.913 54.782 55.803 -0.180 0.000 0.809 169 Q CB 2.570 31.007 28.738 -0.501 0.000 1.391 169 Q HN 0.568 nan 8.270 nan 0.000 0.428 170 L N 1.429 122.643 121.223 -0.016 0.000 2.410 170 L HA 0.618 4.958 4.340 0.000 0.000 0.270 170 L C -1.536 175.332 176.870 -0.003 0.000 0.983 170 L CA -0.221 54.663 54.840 0.074 0.000 0.822 170 L CB 2.353 44.441 42.059 0.048 0.000 1.285 170 L HN 0.594 nan 8.230 nan 0.000 0.409 171 S N 3.165 118.863 115.700 -0.002 0.000 2.502 171 S HA 0.599 5.069 4.470 0.000 0.000 0.304 171 S C -0.790 173.757 174.600 -0.088 0.000 1.097 171 S CA -0.524 57.664 58.200 -0.020 0.000 1.045 171 S CB 2.008 65.231 63.200 0.039 0.000 1.019 171 S HN 0.366 nan 8.310 nan 0.000 0.481 172 V N 4.732 124.593 119.914 -0.088 0.000 2.370 172 V HA 0.427 4.547 4.120 0.000 0.000 0.279 172 V C -0.801 175.197 176.094 -0.160 0.000 1.029 172 V CA -0.660 61.564 62.300 -0.127 0.000 0.870 172 V CB 1.005 32.782 31.823 -0.077 0.000 0.984 172 V HN 0.625 nan 8.190 nan 0.000 0.451 173 L N 4.443 125.497 121.223 -0.281 0.000 2.319 173 L HA 0.528 4.868 4.340 0.000 0.000 0.281 173 L C 0.145 176.947 176.870 -0.114 0.000 1.005 173 L CA -0.226 54.462 54.840 -0.254 0.000 0.828 173 L CB 1.374 43.113 42.059 -0.533 0.000 1.227 173 L HN 0.745 nan 8.230 nan 0.000 0.415 174 E N 2.647 122.828 120.200 -0.032 0.000 2.338 174 E HA 0.479 4.829 4.350 0.000 0.000 0.272 174 E C -0.600 176.040 176.600 0.067 0.000 1.029 174 E CA -0.411 55.998 56.400 0.016 0.000 0.872 174 E CB 1.502 31.208 29.700 0.010 0.000 1.015 174 E HN 0.462 nan 8.360 nan 0.000 0.417 198 R N 1.172 121.628 120.500 -0.072 0.000 2.148 198 R HA 0.019 4.359 4.340 0.000 0.000 0.223 198 R C 2.019 178.294 176.300 -0.042 0.000 1.088 198 R CA 1.118 57.199 56.100 -0.032 0.000 0.985 198 R CB -0.677 29.608 30.300 -0.025 0.000 0.880 198 R HN 0.437 nan 8.270 nan 0.000 0.451 199 R N 0.403 120.825 120.500 -0.130 0.000 2.094 199 R HA -0.133 4.207 4.340 0.000 0.000 0.239 199 R C 2.079 178.352 176.300 -0.045 0.000 1.137 199 R CA 1.699 57.717 56.100 -0.137 0.000 0.943 199 R CB -0.416 29.710 30.300 -0.290 0.000 0.850 199 R HN 0.203 nan 8.270 nan 0.000 0.433 200 F N 0.842 120.735 119.950 -0.095 0.000 2.091 200 F HA -0.259 4.269 4.527 0.000 0.000 0.299 200 F C 2.376 178.148 175.800 -0.046 0.000 1.103 200 F CA 0.783 58.709 58.000 -0.122 0.000 1.228 200 F CB -0.231 38.671 39.000 -0.164 0.000 0.984 200 F HN 0.072 nan 8.300 nan 0.000 0.477 201 L N -0.190 121.130 121.223 0.162 0.000 2.127 201 L HA -0.228 4.112 4.340 0.000 0.000 0.211 201 L C 2.369 179.282 176.870 0.071 0.000 1.089 201 L CA 1.646 56.537 54.840 0.085 0.000 0.757 201 L CB -0.610 41.481 42.059 0.053 0.000 0.899 201 L HN 0.211 nan 8.230 nan 0.000 0.434 202 S N -2.421 113.326 115.700 0.078 0.000 2.517 202 S HA 0.054 4.524 4.470 0.000 0.000 0.214 202 S C 1.445 176.110 174.600 0.108 0.000 0.991 202 S CA -0.194 58.051 58.200 0.074 0.000 0.906 202 S CB 0.228 63.461 63.200 0.055 0.000 0.789 202 S HN 0.439 nan 8.310 nan 0.000 0.513 203 E N 0.790 121.083 120.200 0.155 0.000 2.372 203 E HA 0.207 4.557 4.350 0.000 0.000 0.201 203 E C 0.397 177.139 176.600 0.237 0.000 0.938 203 E CA 0.418 56.950 56.400 0.221 0.000 0.944 203 E CB 1.247 31.131 29.700 0.306 0.000 0.937 203 E HN 0.542 nan 8.360 nan 0.000 0.495 204 V N -1.940 118.093 119.914 0.199 0.000 3.130 204 V HA 0.348 4.468 4.120 0.000 0.000 0.310 204 V C -0.272 175.864 176.094 0.071 0.000 1.158 204 V CA -0.849 61.550 62.300 0.166 0.000 1.029 204 V CB 2.184 34.126 31.823 0.198 0.000 1.057 204 V HN -0.188 nan 8.190 nan 0.000 0.436 205 D N -0.391 120.036 120.400 0.045 0.000 2.323 205 D HA 0.180 4.820 4.640 0.000 0.000 0.218 205 D C -0.441 175.640 176.300 -0.364 0.000 0.973 205 D CA 1.610 55.525 54.000 -0.141 0.000 0.890 205 D CB 0.429 41.169 40.800 -0.100 0.000 1.011 205 D HN 0.637 nan 8.370 nan 0.000 0.499 206 Y N -0.194 120.139 120.300 0.055 0.000 2.512 206 Y HA 0.500 5.050 4.550 0.000 0.000 0.348 206 Y C -0.232 175.667 175.900 -0.002 0.000 0.990 206 Y CA -0.797 57.327 58.100 0.040 0.000 1.033 206 Y CB 2.184 40.681 38.460 0.062 0.000 1.259 206 Y HN -0.327 nan 8.280 nan 0.000 0.461 207 L N 2.922 124.211 121.223 0.111 0.000 2.362 207 L HA 0.726 5.066 4.340 0.000 0.000 0.275 207 L C -1.281 175.591 176.870 0.004 0.000 0.998 207 L CA -1.046 53.760 54.840 -0.057 0.000 0.820 207 L CB 1.850 43.739 42.059 -0.284 0.000 1.270 207 L HN 0.352 nan 8.230 nan 0.000 0.415 208 V N 2.019 121.951 119.914 0.030 0.000 2.444 208 V HA 0.346 4.467 4.120 0.000 0.000 0.294 208 V C -0.564 175.456 176.094 -0.122 0.000 1.022 208 V CA -0.595 61.753 62.300 0.079 0.000 0.850 208 V CB 1.719 33.734 31.823 0.321 0.000 0.992 208 V HN 0.814 nan 8.190 nan 0.000 0.426 209 C N 5.798 124.878 119.300 -0.366 0.000 2.281 209 C HA 0.837 5.297 4.460 0.000 0.000 0.323 209 C C 0.238 175.022 174.990 -0.343 0.000 1.270 209 C CA -0.794 57.942 59.018 -0.470 0.000 1.559 209 C CB 0.178 27.306 27.740 -1.020 0.000 2.239 209 C HN 0.794 nan 8.230 nan 0.000 0.488 210 V N -0.162 119.667 119.914 -0.140 0.000 3.160 210 V HA 0.703 4.823 4.120 0.000 0.000 0.310 210 V C -1.063 175.041 176.094 0.016 0.000 1.181 210 V CA -0.565 61.712 62.300 -0.038 0.000 1.047 210 V CB 1.792 33.583 31.823 -0.053 0.000 1.068 210 V HN 0.582 nan 8.190 nan 0.000 0.441 211 D N 0.437 120.862 120.400 0.042 0.000 2.313 211 D HA 0.390 5.030 4.640 0.000 0.000 0.247 211 D C 0.651 176.869 176.300 -0.137 0.000 1.094 211 D CA -0.028 53.940 54.000 -0.053 0.000 0.925 211 D CB 2.154 42.912 40.800 -0.070 0.000 1.188 211 D HN 0.471 nan 8.370 nan 0.000 0.430 212 V N 1.217 120.987 119.914 -0.241 0.000 2.788 212 V HA -0.101 4.019 4.120 0.000 0.000 0.251 212 V C 0.398 176.393 176.094 -0.165 0.000 1.068 212 V CA 0.875 62.937 62.300 -0.397 0.000 1.090 212 V CB -0.200 31.468 31.823 -0.260 0.000 0.710 212 V HN 0.528 nan 8.190 nan 0.000 0.467 213 D N 1.086 121.303 120.400 -0.304 0.000 2.801 213 D HA 0.165 4.806 4.640 0.000 0.000 0.232 213 D C 0.047 176.172 176.300 -0.291 0.000 1.128 213 D CA 0.152 53.764 54.000 -0.647 0.000 1.003 213 D CB 0.098 40.186 40.800 -1.186 0.000 1.110 213 D HN 0.283 nan 8.370 nan 0.000 0.477 214 M N 0.575 120.127 119.600 -0.080 0.000 2.755 214 M HA 0.400 4.880 4.480 0.000 0.000 0.273 214 M C -0.744 175.551 176.300 -0.008 0.000 1.278 214 M CA -0.563 54.594 55.300 -0.240 0.000 0.819 214 M CB 2.400 34.562 32.600 -0.730 0.000 1.694 214 M HN 0.215 nan 8.290 nan 0.000 0.460 215 E N 0.273 120.359 120.200 -0.190 0.000 2.343 215 E HA 0.652 5.002 4.350 0.000 0.000 0.278 215 E C -1.859 174.732 176.600 -0.013 0.000 0.910 215 E CA -0.673 55.737 56.400 0.016 0.000 0.757 215 E CB 1.801 31.546 29.700 0.075 0.000 1.218 215 E HN 0.310 nan 8.360 nan 0.000 0.435 216 F N 1.368 121.424 119.950 0.176 0.000 2.396 216 F HA 0.413 4.940 4.527 0.000 0.000 0.343 216 F C 1.495 177.270 175.800 -0.041 0.000 1.104 216 F CA -0.388 57.707 58.000 0.158 0.000 1.161 216 F CB 1.262 40.344 39.000 0.137 0.000 1.146 216 F HN 0.481 nan 8.300 nan 0.000 0.522 217 R N 0.164 120.600 120.500 -0.106 0.000 2.469 217 R HA 0.174 4.514 4.340 0.000 0.000 0.250 217 R C -0.586 175.340 176.300 -0.623 0.000 0.909 217 R CA 0.002 55.935 56.100 -0.279 0.000 1.050 217 R CB 0.588 30.805 30.300 -0.139 0.000 1.256 217 R HN 0.571 nan 8.270 nan 0.000 0.550 218 D N -1.232 118.765 120.400 -0.672 0.000 2.692 218 D HA 0.021 4.662 4.640 0.000 0.000 0.303 218 D C -1.453 174.809 176.300 -0.063 0.000 1.278 218 D CA -0.804 52.966 54.000 -0.383 0.000 0.852 218 D CB 0.944 41.672 40.800 -0.121 0.000 1.375 218 D HN -0.024 nan 8.370 nan 0.000 0.453 219 H N -0.113 119.007 119.070 0.085 0.000 3.167 219 H HA 0.305 4.861 4.556 0.000 0.000 0.306 219 H C -0.788 174.606 175.328 0.110 0.000 0.965 219 H CA 0.902 57.034 56.048 0.140 0.000 1.408 219 H CB 0.227 30.070 29.762 0.134 0.000 1.406 219 H HN -0.066 nan 8.280 nan 0.000 0.576 220 V N 6.298 125.982 119.914 -0.383 0.000 2.445 220 V HA 0.467 4.587 4.120 0.000 0.000 0.283 220 V C 0.655 176.381 176.094 -0.613 0.000 1.014 220 V CA 0.180 62.390 62.300 -0.150 0.000 0.852 220 V CB 1.218 33.243 31.823 0.337 0.000 1.021 220 V HN 1.036 nan 8.190 nan 0.000 0.435 221 G N 2.060 110.432 108.800 -0.713 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 0.985 175.525 174.900 -0.600 0.000 1.280 221 G CA 0.224 44.935 45.100 -0.649 0.000 0.951 221 G HN 0.808 nan 8.290 nan 0.000 0.589 222 V N -0.368 119.145 119.914 -0.668 0.000 3.026 222 V HA -0.065 4.056 4.120 0.000 0.000 0.265 222 V C 2.206 177.769 176.094 -0.886 0.000 1.121 222 V CA 2.353 64.049 62.300 -1.007 0.000 1.142 222 V CB -0.712 30.334 31.823 -1.295 0.000 0.730 222 V HN 0.737 nan 8.190 nan 0.000 0.503 223 E N 2.686 122.495 120.200 -0.651 0.000 2.333 223 E HA -0.241 4.109 4.350 0.000 0.000 0.198 223 E C 1.989 178.177 176.600 -0.687 0.000 1.007 223 E CA 2.068 58.046 56.400 -0.703 0.000 0.845 223 E CB -0.632 28.320 29.700 -1.248 0.000 0.766 223 E HN 0.889 nan 8.360 nan 0.000 0.507 224 I N -1.526 118.588 120.570 -0.759 0.000 3.226 224 I HA 0.141 4.312 4.170 0.000 0.000 0.277 224 I C 0.869 176.490 176.117 -0.825 0.000 1.243 224 I CA -0.275 60.472 61.300 -0.921 0.000 1.459 224 I CB -0.095 37.234 38.000 -1.118 0.000 1.093 224 I HN -0.169 nan 8.210 nan 0.000 0.453 225 L N 2.338 123.106 121.223 -0.759 0.000 2.455 225 L HA 0.333 4.673 4.340 0.000 0.000 0.272 225 L C 0.290 176.984 176.870 -0.293 0.000 1.174 225 L CA 0.555 54.959 54.840 -0.726 0.000 0.869 225 L CB 0.526 41.777 42.059 -1.346 0.000 1.130 225 L HN 0.289 nan 8.230 nan 0.000 0.474 226 T N 2.140 116.687 114.554 -0.012 0.000 2.722 226 T HA 0.241 4.592 4.350 0.000 0.000 0.314 226 T C -2.357 172.573 174.700 0.384 0.000 1.675 226 T CA -0.721 61.513 62.100 0.222 0.000 1.003 226 T CB 1.479 70.430 68.868 0.139 0.000 1.602 226 T HN 0.183 nan 8.240 nan 0.000 0.496 227 P HA 0.130 nan 4.420 nan 0.000 0.216 227 P C -0.278 177.143 177.300 0.201 0.000 1.150 227 P CA 0.771 64.015 63.100 0.240 0.000 0.837 227 P CB 0.164 31.961 31.700 0.163 0.000 0.786 228 L N -1.331 120.009 121.223 0.195 0.000 2.562 228 L HA 0.493 4.833 4.340 0.000 0.000 0.266 228 L C -1.500 175.472 176.870 0.169 0.000 0.949 228 L CA -1.193 53.720 54.840 0.122 0.000 0.879 228 L CB 0.965 43.079 42.059 0.091 0.000 1.278 228 L HN -0.148 nan 8.230 nan 0.000 0.404 229 F N 2.391 122.364 119.950 0.039 0.000 2.588 229 F HA 1.035 5.562 4.527 0.000 0.000 0.314 229 F C -0.059 175.715 175.800 -0.043 0.000 1.069 229 F CA -0.535 57.450 58.000 -0.026 0.000 0.931 229 F CB 1.686 40.621 39.000 -0.109 0.000 1.260 229 F HN 0.628 nan 8.300 nan 0.000 0.465 230 G N 0.172 109.059 108.800 0.144 0.000 2.630 230 G HA2 0.617 4.577 3.960 0.000 0.000 0.296 230 G HA3 0.617 4.577 3.960 0.000 0.000 0.296 230 G C -1.822 173.218 174.900 0.233 0.000 1.285 230 G CA -1.097 44.025 45.100 0.037 0.000 0.958 230 G HN 0.771 nan 8.290 nan 0.000 0.479 231 T N 0.985 115.692 114.554 0.255 0.000 2.841 231 T HA 0.435 4.785 4.350 0.000 0.000 0.283 231 T C 0.150 174.956 174.700 0.176 0.000 1.000 231 T CA -0.362 61.803 62.100 0.109 0.000 0.977 231 T CB 1.385 70.259 68.868 0.011 0.000 0.979 231 T HN 0.344 nan 8.240 nan 0.000 0.446 232 L N 3.168 124.411 121.223 0.032 0.000 2.462 232 L HA 0.197 4.537 4.340 0.000 0.000 0.272 232 L C 0.872 177.863 176.870 0.203 0.000 1.166 232 L CA -0.435 54.430 54.840 0.041 0.000 0.880 232 L CB -0.062 41.968 42.059 -0.048 0.000 1.142 232 L HN 0.717 nan 8.230 nan 0.000 0.473 233 H N 6.257 125.435 119.070 0.179 0.000 3.004 233 H HA 0.017 4.573 4.556 0.000 0.000 0.316 233 H C -1.337 174.203 175.328 0.353 0.000 1.014 233 H CA -1.047 55.166 56.048 0.276 0.000 1.454 233 H CB 1.077 31.087 29.762 0.414 0.000 1.472 233 H HN 0.369 nan 8.280 nan 0.000 0.571 234 P HA -0.129 nan 4.420 nan 0.000 0.221 234 P C 0.644 178.172 177.300 0.381 0.000 1.145 234 P CA 1.041 64.390 63.100 0.416 0.000 0.795 234 P CB 0.439 32.102 31.700 -0.062 0.000 0.775 235 S N -1.750 114.196 115.700 0.410 0.000 2.548 235 S HA 0.191 4.662 4.470 0.000 0.000 0.215 235 S C 0.691 174.957 174.600 -0.557 0.000 0.976 235 S CA 0.189 58.295 58.200 -0.157 0.000 0.908 235 S CB -0.403 62.578 63.200 -0.364 0.000 0.781 235 S HN 0.141 nan 8.310 nan 0.000 0.519 236 F N -0.541 119.446 119.950 0.062 0.000 2.838 236 F HA 0.253 4.780 4.527 0.000 0.000 0.329 236 F C 1.194 177.095 175.800 0.168 0.000 1.116 236 F CA -1.223 56.791 58.000 0.024 0.000 1.155 236 F CB -0.399 38.537 39.000 -0.107 0.000 1.106 236 F HN 0.230 nan 8.300 nan 0.000 0.538 237 Y N -0.618 119.896 120.300 0.357 0.000 2.403 237 Y HA 0.129 4.679 4.550 0.000 0.000 0.291 237 Y C 1.753 177.863 175.900 0.350 0.000 1.143 237 Y CA 1.251 59.559 58.100 0.347 0.000 1.257 237 Y CB -1.001 37.651 38.460 0.320 0.000 0.984 237 Y HN 0.011 nan 8.280 nan 0.000 0.550 238 G N -0.171 108.520 108.800 -0.182 0.000 3.277 238 G HA2 0.222 4.182 3.960 0.000 0.000 0.243 238 G HA3 0.222 4.182 3.960 0.000 0.000 0.243 238 G C -0.212 174.705 174.900 0.029 0.000 1.107 238 G CA -0.155 44.914 45.100 -0.052 0.000 0.771 238 G HN 0.264 nan 8.290 nan 0.000 0.544 239 S N 0.443 116.225 115.700 0.136 0.000 2.646 239 S HA 0.531 5.001 4.470 0.000 0.000 0.276 239 S C 0.602 175.196 174.600 -0.010 0.000 1.222 239 S CA -0.522 57.744 58.200 0.111 0.000 1.014 239 S CB 1.517 64.871 63.200 0.256 0.000 0.991 239 S HN 0.479 nan 8.310 nan 0.000 0.533 240 S N 1.207 116.797 115.700 -0.183 0.000 2.601 240 S HA 0.210 4.680 4.470 0.000 0.000 0.271 240 S C 1.239 175.336 174.600 -0.838 0.000 1.305 240 S CA -0.833 57.162 58.200 -0.342 0.000 1.022 240 S CB 0.565 63.640 63.200 -0.207 0.000 0.940 240 S HN 0.802 nan 8.310 nan 0.000 0.525 241 R N 1.088 121.026 120.500 -0.938 0.000 2.139 241 R HA -0.165 4.175 4.340 0.000 0.000 0.243 241 R C 1.187 177.070 176.300 -0.694 0.000 1.145 241 R CA 1.841 57.200 56.100 -1.235 0.000 0.976 241 R CB -0.775 29.261 30.300 -0.440 0.000 0.866 241 R HN 0.693 nan 8.270 nan 0.000 0.449 242 E N 1.324 121.289 120.200 -0.392 0.000 2.204 242 E HA -0.087 4.263 4.350 0.000 0.000 0.195 242 E C 1.926 178.419 176.600 -0.179 0.000 0.990 242 E CA 1.445 57.724 56.400 -0.202 0.000 0.821 242 E CB -0.075 29.549 29.700 -0.127 0.000 0.750 242 E HN 0.563 nan 8.360 nan 0.000 0.477 243 A N 0.346 123.027 122.820 -0.233 0.000 2.178 243 A HA 0.096 4.416 4.320 0.000 0.000 0.211 243 A C 0.436 178.013 177.584 -0.012 0.000 1.157 243 A CA -0.276 51.714 52.037 -0.079 0.000 0.780 243 A CB -0.339 18.648 19.000 -0.022 0.000 0.828 243 A HN 0.160 nan 8.150 nan 0.000 0.476 244 F N 1.321 121.067 119.950 -0.340 0.000 2.607 244 F HA 0.035 4.562 4.527 0.000 0.000 0.374 244 F C 1.452 176.795 175.800 -0.761 0.000 1.104 244 F CA 0.359 57.871 58.000 -0.813 0.000 1.296 244 F CB 0.732 39.056 39.000 -1.126 0.000 1.085 244 F HN 0.169 nan 8.300 nan 0.000 0.584 245 T N 1.198 115.209 114.554 -0.906 0.000 3.467 245 T HA 0.191 4.541 4.350 0.000 0.000 0.232 245 T C -0.126 174.607 174.700 0.056 0.000 0.876 245 T CA -0.351 61.537 62.100 -0.353 0.000 0.939 245 T CB -1.127 67.573 68.868 -0.279 0.000 1.165 245 T HN 0.354 nan 8.240 nan 0.000 0.615 246 Y N 0.802 121.176 120.300 0.123 0.000 2.335 246 Y HA 0.265 4.816 4.550 0.000 0.000 0.348 246 Y C 1.150 177.134 175.900 0.139 0.000 1.280 246 Y CA -1.342 56.880 58.100 0.203 0.000 1.504 246 Y CB 0.490 39.040 38.460 0.150 0.000 1.366 246 Y HN 0.237 nan 8.280 nan 0.000 0.621 247 E N 1.237 121.601 120.200 0.273 0.000 2.299 247 E HA 0.051 4.401 4.350 0.000 0.000 0.272 247 E C -0.050 176.688 176.600 0.230 0.000 1.043 247 E CA -0.132 56.365 56.400 0.162 0.000 0.895 247 E CB 0.566 30.301 29.700 0.058 0.000 1.011 247 E HN 0.379 nan 8.360 nan 0.000 0.432 248 R N 3.706 124.339 120.500 0.222 0.000 2.362 248 R HA 0.193 4.533 4.340 0.000 0.000 0.227 248 R C -0.029 176.445 176.300 0.289 0.000 0.905 248 R CA 0.016 56.299 56.100 0.304 0.000 1.067 248 R CB 0.040 30.457 30.300 0.194 0.000 1.078 248 R HN 0.398 nan 8.270 nan 0.000 0.516 249 R N 1.389 121.969 120.500 0.133 0.000 2.234 249 R HA 0.169 4.509 4.340 0.000 0.000 0.324 249 R C -1.727 174.397 176.300 -0.293 0.000 1.054 249 R CA -1.665 54.395 56.100 -0.066 0.000 0.912 249 R CB 0.818 31.092 30.300 -0.043 0.000 1.030 249 R HN -0.183 nan 8.270 nan 0.000 0.455 250 P HA -0.158 nan 4.420 nan 0.000 0.221 250 P C 0.448 177.531 177.300 -0.361 0.000 1.145 250 P CA 1.007 63.510 63.100 -0.995 0.000 0.795 250 P CB 0.370 31.600 31.700 -0.783 0.000 0.775 251 Q N -1.150 118.525 119.800 -0.209 0.000 2.369 251 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 251 Q C 0.954 176.933 176.000 -0.037 0.000 0.963 251 Q CA 0.611 56.357 55.803 -0.096 0.000 0.894 251 Q CB -0.535 28.161 28.738 -0.070 0.000 0.965 251 Q HN 0.121 nan 8.270 nan 0.000 0.475 252 S N -0.389 115.301 115.700 -0.017 0.000 2.541 252 S HA 0.121 4.591 4.470 0.000 0.000 0.283 252 S C 0.747 175.396 174.600 0.081 0.000 1.196 252 S CA -0.678 57.547 58.200 0.042 0.000 1.062 252 S CB 0.884 64.105 63.200 0.036 0.000 1.009 252 S HN 0.052 nan 8.310 nan 0.000 0.502 253 Q N 2.623 122.484 119.800 0.102 0.000 2.364 253 Q HA 0.030 4.370 4.340 0.000 0.000 0.207 253 Q C 1.696 177.742 176.000 0.078 0.000 0.970 253 Q CA 1.224 57.097 55.803 0.115 0.000 0.888 253 Q CB -0.491 28.342 28.738 0.159 0.000 0.951 253 Q HN 0.776 nan 8.270 nan 0.000 0.469 254 A N -0.275 122.524 122.820 -0.035 0.000 2.275 254 A HA -0.005 4.315 4.320 0.000 0.000 0.212 254 A C 0.316 177.868 177.584 -0.054 0.000 1.201 254 A CA -0.501 51.430 52.037 -0.177 0.000 0.843 254 A CB -0.425 18.224 19.000 -0.586 0.000 0.873 254 A HN 0.273 nan 8.150 nan 0.000 0.492 255 Y N 0.909 121.158 120.300 -0.084 0.000 2.717 255 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 255 Y C -0.366 175.493 175.900 -0.068 0.000 1.217 255 Y CA -0.071 57.999 58.100 -0.051 0.000 1.506 255 Y CB -0.040 38.404 38.460 -0.027 0.000 1.268 255 Y HN 0.215 nan 8.280 nan 0.000 0.561 256 I N 9.510 129.710 120.570 -0.615 0.000 2.534 256 I HA 0.272 4.442 4.170 0.000 0.000 0.286 256 I C -2.374 173.390 176.117 -0.589 0.000 1.094 256 I CA -2.176 58.731 61.300 -0.654 0.000 1.055 256 I CB 2.208 39.887 38.000 -0.535 0.000 1.225 256 I HN 0.505 nan 8.210 nan 0.000 0.435 257 P HA 0.110 nan 4.420 nan 0.000 0.272 257 P C 0.073 177.354 177.300 -0.032 0.000 1.240 257 P CA -0.397 62.558 63.100 -0.241 0.000 0.791 257 P CB 1.120 32.729 31.700 -0.151 0.000 0.978 258 K N 0.966 121.387 120.400 0.034 0.000 2.281 258 K HA -0.132 4.188 4.320 0.000 0.000 0.203 258 K C 0.950 177.556 176.600 0.010 0.000 1.046 258 K CA 1.487 57.794 56.287 0.034 0.000 0.938 258 K CB -0.706 31.809 32.500 0.025 0.000 0.737 258 K HN 0.605 nan 8.250 nan 0.000 0.458 259 D N -0.144 120.258 120.400 0.002 0.000 2.342 259 D HA 0.035 4.675 4.640 0.000 0.000 0.221 259 D C -0.046 176.252 176.300 -0.004 0.000 1.101 259 D CA -0.048 53.948 54.000 -0.006 0.000 0.837 259 D CB 0.061 40.857 40.800 -0.006 0.000 0.938 259 D HN 0.089 nan 8.370 nan 0.000 0.508 260 E N -0.476 119.729 120.200 0.009 0.000 2.336 260 E HA 0.642 4.993 4.350 0.000 0.000 0.267 260 E C -0.423 176.254 176.600 0.127 0.000 0.906 260 E CA -1.239 55.167 56.400 0.011 0.000 0.781 260 E CB 2.271 31.928 29.700 -0.072 0.000 1.261 260 E HN 0.182 nan 8.360 nan 0.000 0.436 261 G N 1.623 110.497 108.800 0.124 0.000 2.931 261 G HA2 -0.093 3.867 3.960 0.000 0.000 0.675 261 G HA3 -0.093 3.867 3.960 0.000 0.000 0.675 261 G C -0.555 174.487 174.900 0.237 0.000 1.339 261 G CA -0.665 44.621 45.100 0.310 0.000 0.866 261 G HN 0.520 nan 8.290 nan 0.000 0.616 262 D N 0.295 120.803 120.400 0.179 0.000 2.468 262 D HA 0.273 4.913 4.640 0.000 0.000 0.243 262 D C 0.754 176.816 176.300 -0.397 0.000 0.994 262 D CA 1.320 55.228 54.000 -0.153 0.000 0.932 262 D CB 0.309 41.087 40.800 -0.035 0.000 1.078 262 D HN 0.355 nan 8.370 nan 0.000 0.473 263 F N -1.344 118.735 119.950 0.215 0.000 2.692 263 F HA 0.342 4.869 4.527 0.000 0.000 0.320 263 F C -0.946 174.458 175.800 -0.660 0.000 1.123 263 F CA -1.357 56.536 58.000 -0.178 0.000 0.961 263 F CB 1.530 40.260 39.000 -0.450 0.000 1.383 263 F HN -0.295 nan 8.300 nan 0.000 0.483 264 Y N 1.774 121.507 120.300 -0.944 0.000 2.417 264 Y HA 0.486 5.036 4.550 0.000 0.000 0.336 264 Y C -1.290 174.385 175.900 -0.376 0.000 0.961 264 Y CA -1.234 56.349 58.100 -0.861 0.000 1.215 264 Y CB 0.155 37.794 38.460 -1.370 0.000 1.120 264 Y HN 0.363 nan 8.280 nan 0.000 0.499 265 Y N 5.676 125.746 120.300 -0.384 0.000 2.310 265 Y HA 0.321 4.871 4.550 0.000 0.000 0.326 265 Y C 0.379 176.138 175.900 -0.236 0.000 1.151 265 Y CA -0.729 57.267 58.100 -0.173 0.000 1.195 265 Y CB 1.023 39.432 38.460 -0.085 0.000 1.210 265 Y HN 0.569 nan 8.280 nan 0.000 0.483 266 M N 1.817 121.504 119.600 0.146 0.000 2.233 266 M HA 0.363 4.843 4.480 0.000 0.000 0.355 266 M C 1.136 177.522 176.300 0.144 0.000 1.191 266 M CA 0.080 55.450 55.300 0.117 0.000 1.101 266 M CB 1.063 33.648 32.600 -0.024 0.000 1.592 266 M HN 0.943 nan 8.290 nan 0.000 0.461 267 G N 2.379 111.250 108.800 0.119 0.000 2.679 267 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 267 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 267 G C 0.941 176.010 174.900 0.283 0.000 1.137 267 G CA 0.681 45.881 45.100 0.167 0.000 0.787 267 G HN 0.864 nan 8.290 nan 0.000 0.534 268 A N -0.461 122.492 122.820 0.221 0.000 2.235 268 A HA 0.508 4.828 4.320 0.000 0.000 0.208 268 A C 0.301 178.093 177.584 0.347 0.000 1.172 268 A CA -0.020 52.144 52.037 0.211 0.000 0.786 268 A CB -0.203 18.858 19.000 0.101 0.000 0.804 268 A HN 0.432 nan 8.150 nan 0.000 0.479 269 F N 0.355 120.447 119.950 0.237 0.000 3.240 269 F HA 0.458 4.985 4.527 0.000 0.000 0.370 269 F C -1.397 174.564 175.800 0.269 0.000 1.271 269 F CA -1.526 56.609 58.000 0.226 0.000 1.224 269 F CB 0.820 40.008 39.000 0.313 0.000 1.624 269 F HN 0.186 nan 8.300 nan 0.000 0.658 270 F N 3.190 123.358 119.950 0.363 0.000 2.685 270 F HA 1.026 5.554 4.527 0.000 0.000 0.315 270 F C -0.463 174.985 175.800 -0.587 0.000 1.126 270 F CA -0.588 57.276 58.000 -0.226 0.000 0.950 270 F CB 1.598 40.460 39.000 -0.230 0.000 1.360 270 F HN 0.539 nan 8.300 nan 0.000 0.469 271 G N -0.855 107.232 108.800 -1.188 0.000 2.335 271 G HA2 0.685 4.645 3.960 0.000 0.000 0.291 271 G HA3 0.685 4.645 3.960 0.000 0.000 0.291 271 G C -0.777 173.747 174.900 -0.627 0.000 1.261 271 G CA 0.092 44.680 45.100 -0.853 0.000 0.871 271 G HN 2.225 nan 8.290 nan 0.000 0.491 272 G N -1.286 107.479 108.800 -0.058 0.000 2.332 272 G HA2 0.579 4.539 3.960 0.000 0.000 0.265 272 G HA3 0.579 4.539 3.960 0.000 0.000 0.265 272 G C 0.148 175.223 174.900 0.292 0.000 1.329 272 G CA 0.761 45.989 45.100 0.214 0.000 0.949 272 G HN 2.204 nan 8.290 nan 0.000 0.476 273 S N -0.593 115.223 115.700 0.195 0.000 2.584 273 S HA 0.392 4.862 4.470 0.000 0.000 0.270 273 S C 1.617 176.193 174.600 -0.041 0.000 1.346 273 S CA 0.273 58.450 58.200 -0.038 0.000 1.018 273 S CB 1.482 64.631 63.200 -0.084 0.000 0.899 273 S HN 1.424 nan 8.310 nan 0.000 0.542 274 V N 1.794 121.654 119.914 -0.090 0.000 2.332 274 V HA -0.225 3.895 4.120 0.000 0.000 0.248 274 V C 2.926 178.999 176.094 -0.035 0.000 1.055 274 V CA 2.374 64.633 62.300 -0.067 0.000 1.038 274 V CB -1.292 30.508 31.823 -0.038 0.000 0.651 274 V HN 1.010 nan 8.190 nan 0.000 0.450 275 Q N -0.429 119.354 119.800 -0.028 0.000 2.061 275 Q HA -0.243 4.098 4.340 0.000 0.000 0.204 275 Q C 2.322 178.315 176.000 -0.011 0.000 0.984 275 Q CA 1.808 57.604 55.803 -0.012 0.000 0.846 275 Q CB -0.038 28.696 28.738 -0.007 0.000 0.902 275 Q HN 0.598 nan 8.270 nan 0.000 0.421 276 E N -0.329 119.869 120.200 -0.004 0.000 2.106 276 E HA -0.115 4.236 4.350 0.000 0.000 0.192 276 E C 2.133 178.709 176.600 -0.039 0.000 0.984 276 E CA 0.879 57.281 56.400 0.004 0.000 0.806 276 E CB -0.112 29.613 29.700 0.040 0.000 0.750 276 E HN 0.242 nan 8.360 nan 0.000 0.458 277 V N 1.530 121.421 119.914 -0.039 0.000 2.358 277 V HA -0.248 3.872 4.120 0.000 0.000 0.246 277 V C 2.371 178.421 176.094 -0.075 0.000 1.047 277 V CA 1.659 63.930 62.300 -0.048 0.000 1.035 277 V CB -0.450 31.344 31.823 -0.049 0.000 0.658 277 V HN 0.254 nan 8.190 nan 0.000 0.452 278 Q N -0.560 119.207 119.800 -0.054 0.000 2.167 278 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 278 Q C 2.487 178.435 176.000 -0.087 0.000 0.970 278 Q CA 1.220 56.997 55.803 -0.043 0.000 0.855 278 Q CB -0.154 28.585 28.738 0.002 0.000 0.911 278 Q HN 0.575 nan 8.270 nan 0.000 0.438 279 R N 0.428 120.870 120.500 -0.097 0.000 2.081 279 R HA -0.105 4.235 4.340 0.000 0.000 0.235 279 R C 2.362 178.481 176.300 -0.302 0.000 1.131 279 R CA 0.992 57.023 56.100 -0.115 0.000 0.960 279 R CB -0.326 29.950 30.300 -0.041 0.000 0.856 279 R HN 0.255 nan 8.270 nan 0.000 0.436 280 L N 0.853 121.777 121.223 -0.498 0.000 2.005 280 L HA -0.179 4.161 4.340 0.000 0.000 0.207 280 L C 2.421 178.908 176.870 -0.640 0.000 1.072 280 L CA 2.090 56.296 54.840 -1.057 0.000 0.744 280 L CB -0.568 40.949 42.059 -0.904 0.000 0.895 280 L HN 0.322 nan 8.230 nan 0.000 0.433 281 T N -2.651 111.696 114.554 -0.345 0.000 2.788 281 T HA -0.277 4.074 4.350 0.000 0.000 0.268 281 T C 2.005 176.618 174.700 -0.143 0.000 1.044 281 T CA 1.408 63.379 62.100 -0.214 0.000 1.139 281 T CB -0.504 68.302 68.868 -0.103 0.000 0.867 281 T HN 0.400 nan 8.240 nan 0.000 0.454 282 R N 1.310 121.736 120.500 -0.123 0.000 2.075 282 R HA 0.084 4.424 4.340 0.000 0.000 0.232 282 R C 2.754 179.009 176.300 -0.073 0.000 1.126 282 R CA 1.291 57.359 56.100 -0.053 0.000 0.963 282 R CB -0.757 29.513 30.300 -0.050 0.000 0.858 282 R HN 0.481 nan 8.270 nan 0.000 0.435 283 A N 0.399 123.137 122.820 -0.138 0.000 1.877 283 A HA -0.177 4.143 4.320 0.000 0.000 0.216 283 A C 2.459 180.001 177.584 -0.071 0.000 1.186 283 A CA 1.593 53.583 52.037 -0.078 0.000 0.620 283 A CB -0.907 18.072 19.000 -0.035 0.000 0.822 283 A HN 0.590 nan 8.150 nan 0.000 0.443 284 C N -1.729 117.480 119.300 -0.152 0.000 2.440 284 C HA -0.054 4.407 4.460 0.000 0.000 0.278 284 C C 2.572 177.480 174.990 -0.137 0.000 1.295 284 C CA 1.002 59.934 59.018 -0.143 0.000 1.738 284 C CB -1.624 25.997 27.740 -0.198 0.000 1.987 284 C HN 0.795 nan 8.230 nan 0.000 0.492 285 H N 0.481 119.431 119.070 -0.200 0.000 2.321 285 H HA -0.184 4.372 4.556 0.000 0.000 0.300 285 H C 2.299 177.540 175.328 -0.144 0.000 1.087 285 H CA 1.569 57.514 56.048 -0.172 0.000 1.319 285 H CB -0.018 29.665 29.762 -0.132 0.000 1.379 285 H HN 0.555 nan 8.280 nan 0.000 0.501 286 Q N -0.002 119.727 119.800 -0.118 0.000 2.119 286 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 286 Q C 2.557 178.503 176.000 -0.090 0.000 0.972 286 Q CA 0.968 56.673 55.803 -0.162 0.000 0.847 286 Q CB 0.007 28.674 28.738 -0.117 0.000 0.903 286 Q HN 0.525 nan 8.270 nan 0.000 0.433 287 A N 0.813 123.596 122.820 -0.061 0.000 1.933 287 A HA -0.169 4.151 4.320 0.000 0.000 0.218 287 A C 2.046 179.593 177.584 -0.062 0.000 1.175 287 A CA 1.298 53.331 52.037 -0.006 0.000 0.628 287 A CB -0.443 18.621 19.000 0.107 0.000 0.814 287 A HN 0.283 nan 8.150 nan 0.000 0.444 288 M N -1.163 118.291 119.600 -0.244 0.000 2.175 288 M HA -0.103 4.377 4.480 0.000 0.000 0.264 288 M C 2.311 178.576 176.300 -0.058 0.000 1.063 288 M CA 1.465 56.625 55.300 -0.233 0.000 1.119 288 M CB -0.462 31.964 32.600 -0.290 0.000 1.377 288 M HN 0.412 nan 8.290 nan 0.000 0.415 289 M N -0.550 119.020 119.600 -0.051 0.000 2.175 289 M HA -0.149 4.332 4.480 0.000 0.000 0.264 289 M C 2.157 178.442 176.300 -0.024 0.000 1.063 289 M CA 1.144 56.421 55.300 -0.039 0.000 1.119 289 M CB -0.508 32.036 32.600 -0.093 0.000 1.377 289 M HN 0.110 nan 8.290 nan 0.000 0.415 290 V N 0.469 120.372 119.914 -0.020 0.000 2.343 290 V HA -0.265 3.855 4.120 0.000 0.000 0.247 290 V C 1.702 177.808 176.094 0.020 0.000 1.051 290 V CA 1.947 64.247 62.300 0.000 0.000 1.036 290 V CB -0.718 31.112 31.823 0.011 0.000 0.654 290 V HN 0.370 nan 8.190 nan 0.000 0.451 291 D N -0.560 119.867 120.400 0.045 0.000 2.117 291 D HA -0.194 4.446 4.640 0.000 0.000 0.197 291 D C 2.211 178.535 176.300 0.040 0.000 0.987 291 D CA 1.442 55.481 54.000 0.065 0.000 0.829 291 D CB -0.239 40.640 40.800 0.133 0.000 0.961 291 D HN 0.517 nan 8.370 nan 0.000 0.460 292 Q N 0.145 119.962 119.800 0.028 0.000 2.061 292 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 292 Q C 1.967 177.972 176.000 0.009 0.000 0.984 292 Q CA 1.747 57.560 55.803 0.017 0.000 0.846 292 Q CB -0.118 28.625 28.738 0.009 0.000 0.902 292 Q HN 0.229 nan 8.270 nan 0.000 0.421 293 A N 0.689 123.511 122.820 0.004 0.000 2.015 293 A HA -0.150 4.170 4.320 0.000 0.000 0.219 293 A C 1.380 178.965 177.584 0.001 0.000 1.163 293 A CA 1.501 53.538 52.037 -0.001 0.000 0.646 293 A CB -0.507 18.490 19.000 -0.006 0.000 0.806 293 A HN 0.594 nan 8.150 nan 0.000 0.448 294 N N -0.818 117.885 118.700 0.006 0.000 2.383 294 N HA 0.268 5.008 4.740 0.000 0.000 0.192 294 N C 0.769 176.281 175.510 0.003 0.000 1.141 294 N CA 0.260 53.312 53.050 0.003 0.000 0.851 294 N CB 0.135 38.626 38.487 0.006 0.000 0.976 294 N HN 0.559 nan 8.380 nan 0.000 0.465 295 G N 1.878 110.682 108.800 0.006 0.000 2.221 295 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 295 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 295 G C -0.189 174.716 174.900 0.009 0.000 1.041 295 G CA 0.226 45.329 45.100 0.006 0.000 0.807 295 G HN 0.413 nan 8.290 nan 0.000 0.502 296 I N -1.112 119.470 120.570 0.019 0.000 2.730 296 I HA 0.745 4.915 4.170 0.000 0.000 0.298 296 I C -1.168 174.978 176.117 0.049 0.000 1.089 296 I CA -1.380 59.934 61.300 0.023 0.000 1.041 296 I CB 2.142 40.152 38.000 0.017 0.000 1.235 296 I HN 0.059 nan 8.210 nan 0.000 0.423 297 E N 5.629 125.858 120.200 0.048 0.000 2.218 297 E HA 0.616 4.966 4.350 0.000 0.000 0.263 297 E C -0.850 175.781 176.600 0.052 0.000 0.879 297 E CA -0.564 55.889 56.400 0.089 0.000 0.762 297 E CB 1.845 31.605 29.700 0.100 0.000 1.166 297 E HN 0.703 nan 8.360 nan 0.000 0.415 298 A N 3.891 126.764 122.820 0.087 0.000 2.565 298 A HA 0.018 4.338 4.320 0.000 0.000 0.237 298 A C 1.522 178.999 177.584 -0.178 0.000 1.053 298 A CA 0.512 52.534 52.037 -0.025 0.000 0.755 298 A CB 0.366 19.332 19.000 -0.057 0.000 0.980 298 A HN 0.892 nan 8.150 nan 0.000 0.506 299 V N 2.437 122.224 119.914 -0.212 0.000 2.278 299 V HA -0.234 3.886 4.120 0.000 0.000 0.251 299 V C 1.157 176.741 176.094 -0.850 0.000 1.062 299 V CA 2.360 64.392 62.300 -0.447 0.000 1.038 299 V CB -0.371 31.270 31.823 -0.303 0.000 0.646 299 V HN 0.883 nan 8.190 nan 0.000 0.447 300 W N -0.056 121.085 121.300 -0.264 0.000 2.570 300 W HA 0.405 5.065 4.660 0.000 0.000 0.410 300 W C 1.150 177.545 176.519 -0.206 0.000 0.889 300 W CA -0.138 57.044 57.345 -0.272 0.000 2.386 300 W CB -0.042 29.424 29.460 0.010 0.000 1.228 300 W HN 0.459 nan 8.180 nan 0.000 0.692 301 H N -0.852 118.333 119.070 0.192 0.000 1.452 301 H HA -0.327 4.229 4.556 0.000 0.000 0.090 301 H C 0.993 176.480 175.328 0.264 0.000 0.968 301 H CA 1.628 57.790 56.048 0.190 0.000 1.901 301 H CB -1.405 28.432 29.762 0.125 0.000 2.257 301 H HN 0.074 nan 8.280 nan 0.000 0.961 302 D N 1.251 121.851 120.400 0.334 0.000 2.158 302 D HA -0.110 4.530 4.640 0.000 0.000 0.197 302 D C 2.107 178.496 176.300 0.148 0.000 0.995 302 D CA 1.772 55.883 54.000 0.184 0.000 0.846 302 D CB -0.325 40.506 40.800 0.052 0.000 0.941 302 D HN 0.555 nan 8.370 nan 0.000 0.456 303 E N 0.086 120.389 120.200 0.173 0.000 2.110 303 E HA -0.156 4.194 4.350 0.000 0.000 0.193 303 E C 1.734 178.380 176.600 0.077 0.000 0.988 303 E CA 1.054 57.517 56.400 0.105 0.000 0.804 303 E CB 0.116 29.917 29.700 0.168 0.000 0.745 303 E HN 0.097 nan 8.360 nan 0.000 0.458 304 S N -0.401 115.384 115.700 0.142 0.000 2.368 304 S HA -0.152 4.318 4.470 0.000 0.000 0.225 304 S C 1.588 176.132 174.600 -0.093 0.000 1.030 304 S CA 1.346 59.579 58.200 0.054 0.000 0.999 304 S CB -0.342 62.856 63.200 -0.004 0.000 0.844 304 S HN 0.449 nan 8.310 nan 0.000 0.459 305 H N 0.584 119.668 119.070 0.023 0.000 2.395 305 H HA 0.084 4.640 4.556 0.000 0.000 0.299 305 H C 2.037 177.332 175.328 -0.054 0.000 1.070 305 H CA 1.092 57.133 56.048 -0.012 0.000 1.356 305 H CB -0.276 29.473 29.762 -0.022 0.000 1.401 305 H HN 0.167 nan 8.280 nan 0.000 0.524 306 L N 0.733 121.950 121.223 -0.010 0.000 2.042 306 L HA -0.182 4.158 4.340 0.000 0.000 0.210 306 L C 1.705 178.527 176.870 -0.079 0.000 1.076 306 L CA 1.700 56.452 54.840 -0.146 0.000 0.749 306 L CB -0.565 41.339 42.059 -0.258 0.000 0.893 306 L HN 0.271 nan 8.230 nan 0.000 0.432 307 N N -0.221 118.446 118.700 -0.055 0.000 2.188 307 N HA -0.217 4.524 4.740 0.000 0.000 0.184 307 N C 1.842 177.300 175.510 -0.087 0.000 1.018 307 N CA 1.306 54.347 53.050 -0.016 0.000 0.858 307 N CB -0.057 38.411 38.487 -0.032 0.000 0.989 307 N HN 0.282 nan 8.380 nan 0.000 0.426 308 K N 0.757 121.093 120.400 -0.108 0.000 2.057 308 K HA -0.134 4.186 4.320 0.000 0.000 0.206 308 K C 1.966 178.550 176.600 -0.028 0.000 1.050 308 K CA 1.002 57.218 56.287 -0.118 0.000 0.935 308 K CB -0.692 31.758 32.500 -0.084 0.000 0.715 308 K HN 0.164 nan 8.250 nan 0.000 0.439 309 Y N 0.676 120.928 120.300 -0.080 0.000 2.145 309 Y HA -0.079 4.471 4.550 0.000 0.000 0.286 309 Y C 1.551 177.435 175.900 -0.026 0.000 1.145 309 Y CA 1.807 59.884 58.100 -0.038 0.000 1.148 309 Y CB -0.050 38.320 38.460 -0.151 0.000 0.981 309 Y HN 0.001 nan 8.280 nan 0.000 0.507 310 L N -0.339 120.869 121.223 -0.024 0.000 2.376 310 L HA -0.142 4.198 4.340 0.000 0.000 0.219 310 L C 2.133 178.923 176.870 -0.132 0.000 1.133 310 L CA 0.465 55.212 54.840 -0.155 0.000 0.816 310 L CB -0.442 41.361 42.059 -0.428 0.000 0.933 310 L HN 0.337 nan 8.230 nan 0.000 0.449 311 L N -0.378 120.782 121.223 -0.106 0.000 2.095 311 L HA -0.056 4.284 4.340 0.000 0.000 0.204 311 L C 2.555 179.270 176.870 -0.258 0.000 1.080 311 L CA 1.574 56.329 54.840 -0.142 0.000 0.759 311 L CB -0.374 41.586 42.059 -0.166 0.000 0.914 311 L HN 0.050 nan 8.230 nan 0.000 0.439 312 R N -0.829 119.500 120.500 -0.285 0.000 2.246 312 R HA 0.136 4.476 4.340 0.000 0.000 0.199 312 R C -0.089 175.785 176.300 -0.709 0.000 0.984 312 R CA 0.364 56.203 56.100 -0.435 0.000 1.015 312 R CB -0.646 29.413 30.300 -0.401 0.000 0.930 312 R HN 0.497 nan 8.270 nan 0.000 0.475 313 H N 0.582 119.342 119.070 -0.518 0.000 2.854 313 H HA 0.243 4.799 4.556 0.000 0.000 0.275 313 H C -0.545 174.533 175.328 -0.416 0.000 1.198 313 H CA -0.719 55.029 56.048 -0.500 0.000 1.489 313 H CB 0.827 30.137 29.762 -0.754 0.000 1.519 313 H HN -0.353 nan 8.280 nan 0.000 0.503 314 K N 3.773 123.927 120.400 -0.410 0.000 2.484 314 K HA 0.074 4.394 4.320 0.000 0.000 0.280 314 K C -2.313 174.173 176.600 -0.190 0.000 1.013 314 K CA -1.434 54.492 56.287 -0.601 0.000 1.029 314 K CB 0.158 31.828 32.500 -1.384 0.000 0.902 314 K HN 0.458 nan 8.250 nan 0.000 0.481 315 P HA 0.034 nan 4.420 nan 0.000 0.271 315 P C 0.459 177.989 177.300 0.383 0.000 1.218 315 P CA -0.136 63.079 63.100 0.191 0.000 0.780 315 P CB 0.458 32.257 31.700 0.166 0.000 0.901 316 T N -1.286 113.433 114.554 0.274 0.000 3.113 316 T HA 0.137 4.487 4.350 0.000 0.000 0.256 316 T C 0.559 175.388 174.700 0.215 0.000 1.131 316 T CA 0.550 62.811 62.100 0.268 0.000 1.074 316 T CB -0.028 68.958 68.868 0.197 0.000 0.944 316 T HN 0.378 nan 8.240 nan 0.000 0.516 317 K N 0.182 120.704 120.400 0.204 0.000 2.562 317 K HA 0.615 4.935 4.320 0.000 0.000 0.267 317 K C -1.996 174.666 176.600 0.103 0.000 0.938 317 K CA -0.790 55.548 56.287 0.086 0.000 0.840 317 K CB 3.167 35.645 32.500 -0.036 0.000 1.390 317 K HN -0.101 nan 8.250 nan 0.000 0.428 318 V N 3.483 123.392 119.914 -0.008 0.000 2.531 318 V HA 0.420 4.540 4.120 0.000 0.000 0.301 318 V C -0.481 175.457 176.094 -0.260 0.000 1.034 318 V CA -0.933 61.348 62.300 -0.031 0.000 0.865 318 V CB 1.628 33.425 31.823 -0.043 0.000 0.995 318 V HN 0.560 nan 8.190 nan 0.000 0.424 319 L N 3.952 124.975 121.223 -0.333 0.000 2.312 319 L HA 0.507 4.848 4.340 0.000 0.000 0.281 319 L C 0.933 177.533 176.870 -0.451 0.000 1.070 319 L CA -0.143 54.356 54.840 -0.568 0.000 0.805 319 L CB 1.693 43.235 42.059 -0.862 0.000 1.174 319 L HN 0.836 nan 8.230 nan 0.000 0.434 320 S N 2.227 117.585 115.700 -0.571 0.000 2.608 320 S HA 0.242 4.712 4.470 0.000 0.000 0.261 320 S C -1.941 172.433 174.600 -0.376 0.000 1.314 320 S CA -1.068 56.615 58.200 -0.862 0.000 0.992 320 S CB 0.693 62.779 63.200 -1.857 0.000 0.935 320 S HN 0.441 nan 8.310 nan 0.000 0.564 321 P HA -0.015 nan 4.420 nan 0.000 0.231 321 P C 0.748 178.035 177.300 -0.022 0.000 1.158 321 P CA 0.855 63.935 63.100 -0.032 0.000 0.763 321 P CB -0.119 31.591 31.700 0.016 0.000 0.805 322 E N -1.550 118.531 120.200 -0.198 0.000 2.209 322 E HA -0.198 4.152 4.350 0.000 0.000 0.196 322 E C 0.917 177.383 176.600 -0.224 0.000 0.993 322 E CA 1.083 57.320 56.400 -0.272 0.000 0.819 322 E CB -0.496 29.018 29.700 -0.310 0.000 0.745 322 E HN 0.458 nan 8.360 nan 0.000 0.477 323 Y N -0.613 119.683 120.300 -0.006 0.000 2.490 323 Y HA 0.190 4.740 4.550 0.000 0.000 0.281 323 Y C 0.308 176.449 175.900 0.402 0.000 1.174 323 Y CA 0.110 58.310 58.100 0.168 0.000 1.295 323 Y CB 0.676 39.102 38.460 -0.056 0.000 1.062 323 Y HN -0.055 nan 8.280 nan 0.000 0.522 324 L N 0.068 121.517 121.223 0.377 0.000 2.628 324 L HA 0.243 4.583 4.340 0.000 0.000 0.258 324 L C -1.459 175.571 176.870 0.266 0.000 1.027 324 L CA -0.697 54.334 54.840 0.319 0.000 0.910 324 L CB 0.609 42.856 42.059 0.313 0.000 1.157 324 L HN 0.140 nan 8.230 nan 0.000 0.452 325 W N 3.199 124.450 121.300 -0.081 0.000 2.929 325 W HA 0.534 5.194 4.660 0.000 0.000 0.345 325 W C -1.227 175.216 176.519 -0.126 0.000 1.151 325 W CA -0.546 56.739 57.345 -0.101 0.000 1.111 325 W CB 2.326 31.701 29.460 -0.143 0.000 1.449 325 W HN 0.377 nan 8.180 nan 0.000 0.572 326 D N 2.550 122.524 120.400 -0.709 0.000 2.336 326 D HA 0.061 4.701 4.640 0.000 0.000 0.248 326 D C 0.539 176.586 176.300 -0.422 0.000 1.326 326 D CA -0.121 53.618 54.000 -0.434 0.000 0.973 326 D CB 1.571 42.132 40.800 -0.399 0.000 1.255 326 D HN 0.511 nan 8.370 nan 0.000 0.558 327 Q N 2.141 121.914 119.800 -0.045 0.000 2.119 327 Q HA -0.143 4.198 4.340 0.000 0.000 0.201 327 Q C 1.276 177.317 176.000 0.068 0.000 0.972 327 Q CA 1.363 57.250 55.803 0.140 0.000 0.847 327 Q CB 0.405 29.239 28.738 0.160 0.000 0.903 327 Q HN 0.536 nan 8.270 nan 0.000 0.433 328 Q N -0.254 119.548 119.800 0.005 0.000 2.167 328 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 328 Q C 1.956 177.946 176.000 -0.016 0.000 0.970 328 Q CA 1.020 56.829 55.803 0.010 0.000 0.855 328 Q CB 0.109 28.847 28.738 0.001 0.000 0.911 328 Q HN 0.326 nan 8.270 nan 0.000 0.438 329 L N -0.631 120.543 121.223 -0.081 0.000 2.249 329 L HA 0.025 4.365 4.340 0.000 0.000 0.207 329 L C 1.302 178.106 176.870 -0.110 0.000 1.090 329 L CA 1.438 56.216 54.840 -0.104 0.000 0.802 329 L CB 0.354 42.319 42.059 -0.156 0.000 0.947 329 L HN 0.104 nan 8.230 nan 0.000 0.453 330 L N -1.294 119.834 121.223 -0.158 0.000 2.966 330 L HA 0.491 4.831 4.340 0.000 0.000 0.262 330 L C 1.171 178.201 176.870 0.267 0.000 1.165 330 L CA 0.089 54.890 54.840 -0.066 0.000 0.978 330 L CB -0.157 41.609 42.059 -0.488 0.000 1.337 330 L HN 0.339 nan 8.230 nan 0.000 0.563 331 G N 0.760 109.726 108.800 0.277 0.000 2.552 331 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 331 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 331 G C -1.082 174.180 174.900 0.603 0.000 1.234 331 G CA 0.141 45.468 45.100 0.380 0.000 0.944 331 G HN 0.198 nan 8.290 nan 0.000 0.568 332 W N 3.310 124.758 121.300 0.247 0.000 2.387 332 W HA 0.529 5.189 4.660 0.000 0.000 0.285 332 W C -1.908 174.640 176.519 0.048 0.000 1.011 332 W CA -1.924 55.484 57.345 0.104 0.000 1.576 332 W CB -0.090 29.397 29.460 0.044 0.000 1.540 332 W HN 0.712 nan 8.180 nan 0.000 0.383 333 P HA 0.208 nan 4.420 nan 0.000 0.272 333 P C 0.722 178.122 177.300 0.167 0.000 1.223 333 P CA 0.150 63.396 63.100 0.243 0.000 0.784 333 P CB 1.241 33.107 31.700 0.276 0.000 0.923 334 A N 2.371 125.239 122.820 0.079 0.000 1.978 334 A HA -0.156 4.164 4.320 0.000 0.000 0.220 334 A C 2.112 179.707 177.584 0.018 0.000 1.170 334 A CA 1.802 53.847 52.037 0.013 0.000 0.636 334 A CB -1.395 17.600 19.000 -0.010 0.000 0.810 334 A HN 0.442 nan 8.150 nan 0.000 0.448 335 V N -0.263 119.669 119.914 0.031 0.000 2.867 335 V HA -0.007 4.113 4.120 0.000 0.000 0.260 335 V C 0.625 176.730 176.094 0.019 0.000 1.099 335 V CA 1.028 63.315 62.300 -0.021 0.000 1.122 335 V CB -0.437 31.385 31.823 -0.001 0.000 0.708 335 V HN 0.437 nan 8.190 nan 0.000 0.490 336 L N 0.858 122.108 121.223 0.044 0.000 2.264 336 L HA 0.428 4.768 4.340 0.000 0.000 0.287 336 L C 1.334 178.329 176.870 0.209 0.000 1.039 336 L CA -0.223 54.639 54.840 0.035 0.000 0.829 336 L CB 1.021 42.906 42.059 -0.290 0.000 1.211 336 L HN 0.104 nan 8.230 nan 0.000 0.427 337 R N 1.532 122.123 120.500 0.151 0.000 2.193 337 R HA 0.091 4.431 4.340 0.000 0.000 0.213 337 R C -0.060 176.381 176.300 0.234 0.000 1.055 337 R CA 0.762 56.960 56.100 0.163 0.000 0.995 337 R CB 0.219 30.562 30.300 0.071 0.000 0.893 337 R HN 0.510 nan 8.270 nan 0.000 0.459 338 K N 0.510 120.978 120.400 0.114 0.000 2.502 338 K HA 0.403 4.723 4.320 0.000 0.000 0.257 338 K C -1.234 175.201 176.600 -0.275 0.000 0.938 338 K CA -0.600 55.687 56.287 0.000 0.000 0.819 338 K CB 2.542 35.029 32.500 -0.021 0.000 1.333 338 K HN -0.125 nan 8.250 nan 0.000 0.434 339 L N 3.691 124.649 121.223 -0.441 0.000 2.324 339 L HA 0.432 4.772 4.340 0.000 0.000 0.274 339 L C 0.868 177.556 176.870 -0.303 0.000 1.012 339 L CA -0.453 54.072 54.840 -0.524 0.000 0.859 339 L CB 1.045 42.624 42.059 -0.799 0.000 1.224 339 L HN 0.545 nan 8.230 nan 0.000 0.429 340 R N 2.403 122.762 120.500 -0.235 0.000 2.090 340 R HA 0.177 4.517 4.340 0.000 0.000 0.219 340 R C -0.028 176.290 176.300 0.031 0.000 1.100 340 R CA 0.824 56.837 56.100 -0.145 0.000 0.991 340 R CB 0.482 30.616 30.300 -0.277 0.000 0.893 340 R HN 0.328 nan 8.270 nan 0.000 0.443 341 F N 1.914 121.765 119.950 -0.166 0.000 2.579 341 F HA 0.291 4.818 4.527 0.000 0.000 0.325 341 F C -0.773 174.948 175.800 -0.132 0.000 1.162 341 F CA -0.782 57.067 58.000 -0.252 0.000 0.946 341 F CB 1.769 40.629 39.000 -0.232 0.000 1.211 341 F HN -0.100 nan 8.300 nan 0.000 0.447 342 T N 2.362 116.700 114.554 -0.360 0.000 2.916 342 T HA 0.830 5.181 4.350 0.000 0.000 0.292 342 T C -0.295 174.181 174.700 -0.374 0.000 1.064 342 T CA -0.877 61.054 62.100 -0.281 0.000 1.011 342 T CB 1.676 70.475 68.868 -0.114 0.000 1.152 342 T HN 0.754 nan 8.240 nan 0.000 0.510 343 A N 1.076 123.738 122.820 -0.263 0.000 2.386 343 A HA 0.610 4.930 4.320 0.000 0.000 0.248 343 A C 0.104 177.610 177.584 -0.129 0.000 1.082 343 A CA -0.627 51.275 52.037 -0.226 0.000 0.789 343 A CB 0.029 18.917 19.000 -0.186 0.000 1.025 343 A HN 0.873 nan 8.150 nan 0.000 0.490 344 V N 4.818 124.685 119.914 -0.079 0.000 2.407 344 V HA 0.318 4.438 4.120 0.000 0.000 0.278 344 V C -1.240 174.889 176.094 0.058 0.000 1.037 344 V CA -0.951 61.371 62.300 0.036 0.000 0.900 344 V CB 0.745 32.678 31.823 0.184 0.000 0.983 344 V HN 1.018 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.124 63.100 0.040 0.000 0.800 345 P CB 0.000 31.716 31.700 0.027 0.000 0.726