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 1zj2_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 0.000 175.795 175.800 -0.008 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 7.623 126.863 119.600 -0.600 0.000 2.088 63 M HA 0.641 5.121 4.480 0.000 0.000 0.346 63 M C -1.504 174.319 176.300 -0.795 0.000 1.111 63 M CA -0.499 54.482 55.300 -0.532 0.000 1.017 63 M CB 0.899 33.326 32.600 -0.288 0.000 1.568 63 M HN 0.294 nan 8.290 nan 0.000 0.445 64 V N 3.487 123.038 119.914 -0.606 0.000 3.096 64 V HA 0.187 4.307 4.120 0.000 0.000 0.306 64 V C 0.641 176.592 176.094 -0.237 0.000 1.088 64 V CA -0.380 61.667 62.300 -0.420 0.000 1.129 64 V CB 1.181 32.899 31.823 -0.175 0.000 1.014 64 V HN 0.953 nan 8.190 nan 0.000 0.486 65 S N 3.013 118.630 115.700 -0.139 0.000 2.562 65 S HA 0.288 4.759 4.470 0.000 0.000 0.281 65 S C -0.289 174.283 174.600 -0.046 0.000 1.333 65 S CA -0.565 57.591 58.200 -0.073 0.000 1.052 65 S CB -0.067 63.118 63.200 -0.025 0.000 0.884 65 S HN 0.459 nan 8.310 nan 0.000 0.506 66 L N 5.617 126.822 121.223 -0.029 0.000 2.436 66 L HA 0.410 4.750 4.340 0.000 0.000 0.265 66 L C -1.391 175.487 176.870 0.012 0.000 1.168 66 L CA -1.623 53.214 54.840 -0.005 0.000 0.815 66 L CB 0.280 42.346 42.059 0.013 0.000 1.109 66 L HN 0.632 nan 8.230 nan 0.000 0.462 67 P HA 0.157 nan 4.420 nan 0.000 0.278 67 P C -1.039 176.282 177.300 0.036 0.000 1.266 67 P CA -0.889 62.225 63.100 0.024 0.000 0.807 67 P CB 0.723 32.437 31.700 0.023 0.000 1.094 68 R N 1.257 121.772 120.500 0.025 0.000 2.585 68 R HA 0.239 4.579 4.340 0.000 0.000 0.275 68 R C -0.565 175.756 176.300 0.035 0.000 1.018 68 R CA 0.503 56.615 56.100 0.019 0.000 1.072 68 R CB -0.098 30.203 30.300 0.002 0.000 0.953 68 R HN 0.473 nan 8.270 nan 0.000 0.419 69 M N 3.967 123.591 119.600 0.040 0.000 2.433 69 M HA 0.293 4.773 4.480 0.000 0.000 0.290 69 M C -1.377 174.891 176.300 -0.053 0.000 1.173 69 M CA -1.050 54.303 55.300 0.088 0.000 0.905 69 M CB 2.738 35.504 32.600 0.276 0.000 1.692 69 M HN 0.280 nan 8.290 nan 0.000 0.462 70 V N 3.716 123.614 119.914 -0.026 0.000 2.357 70 V HA 0.621 4.741 4.120 0.000 0.000 0.284 70 V C -1.308 174.761 176.094 -0.042 0.000 1.018 70 V CA -0.454 61.760 62.300 -0.144 0.000 0.841 70 V CB 0.800 32.583 31.823 -0.068 0.000 0.991 70 V HN 0.806 nan 8.190 nan 0.000 0.437 71 Y N 3.495 123.795 120.300 0.000 0.000 2.638 71 Y HA 0.827 5.377 4.550 0.000 0.000 0.335 71 Y C -2.948 172.949 175.900 -0.004 0.000 1.155 71 Y CA -3.417 54.682 58.100 -0.002 0.000 1.046 71 Y CB 0.092 38.553 38.460 0.002 0.000 1.303 71 Y HN 0.413 nan 8.280 nan 0.000 0.460 72 P HA 0.070 nan 4.420 nan 0.000 0.264 72 P C -0.881 176.532 177.300 0.189 0.000 1.193 72 P CA -0.176 63.002 63.100 0.131 0.000 0.763 72 P CB 0.617 32.373 31.700 0.094 0.000 0.810 73 Q N 4.535 124.385 119.800 0.084 0.000 2.311 73 Q HA 0.124 4.464 4.340 0.000 0.000 0.272 73 Q C -1.846 174.208 176.000 0.090 0.000 1.012 73 Q CA -1.581 54.274 55.803 0.086 0.000 0.891 73 Q CB 0.299 29.052 28.738 0.026 0.000 1.201 73 Q HN 0.342 nan 8.270 nan 0.000 0.391 74 P HA 0.133 nan 4.420 nan 0.000 0.271 74 P C -1.254 176.072 177.300 0.042 0.000 1.216 74 P CA -0.188 62.951 63.100 0.066 0.000 0.776 74 P CB 0.766 32.506 31.700 0.068 0.000 0.881 75 K N 1.880 122.296 120.400 0.026 0.000 2.316 75 K HA 0.221 4.541 4.320 0.000 0.000 0.267 75 K C 1.019 177.627 176.600 0.014 0.000 1.025 75 K CA -0.509 55.789 56.287 0.017 0.000 0.896 75 K CB 0.578 33.084 32.500 0.010 0.000 1.124 75 K HN 0.049 nan 8.250 nan 0.000 0.451 76 V N 3.904 123.827 119.914 0.015 0.000 2.324 76 V HA -0.247 3.873 4.120 0.000 0.000 0.250 76 V C 1.436 177.535 176.094 0.008 0.000 1.060 76 V CA 1.683 63.991 62.300 0.013 0.000 1.042 76 V CB -0.473 31.358 31.823 0.014 0.000 0.650 76 V HN 0.658 nan 8.190 nan 0.000 0.450 77 L N -0.338 120.888 121.223 0.005 0.000 2.653 77 L HA 0.178 4.518 4.340 0.000 0.000 0.232 77 L C 0.159 177.028 176.870 -0.002 0.000 1.169 77 L CA 0.226 55.067 54.840 0.002 0.000 0.951 77 L CB -0.266 41.794 42.059 0.001 0.000 1.181 77 L HN 0.228 nan 8.230 nan 0.000 0.460 78 T N 1.500 116.052 114.554 -0.002 0.000 3.008 78 T HA 0.292 4.642 4.350 0.000 0.000 0.328 78 T C -2.339 172.355 174.700 -0.009 0.000 1.020 78 T CA -0.967 61.128 62.100 -0.007 0.000 1.043 78 T CB 1.721 70.585 68.868 -0.007 0.000 1.010 78 T HN -0.044 nan 8.240 nan 0.000 0.466 79 P HA 0.157 nan 4.420 nan 0.000 0.269 79 P C 0.697 177.981 177.300 -0.026 0.000 1.215 79 P CA -0.356 62.733 63.100 -0.018 0.000 0.780 79 P CB 0.779 32.465 31.700 -0.023 0.000 0.898 80 C N 1.991 121.276 119.300 -0.024 0.000 2.440 80 C HA -0.061 4.399 4.460 0.000 0.000 0.282 80 C C 1.388 176.342 174.990 -0.059 0.000 1.223 80 C CA 0.692 59.691 59.018 -0.032 0.000 1.744 80 C CB -0.955 26.777 27.740 -0.014 0.000 2.061 80 C HN 0.542 nan 8.230 nan 0.000 0.456 81 R N 0.583 121.034 120.500 -0.082 0.000 2.670 81 R HA 0.324 4.664 4.340 0.000 0.000 0.289 81 R C -0.028 176.199 176.300 -0.121 0.000 0.965 81 R CA -0.274 55.746 56.100 -0.133 0.000 0.899 81 R CB 1.062 31.221 30.300 -0.234 0.000 1.173 81 R HN 0.494 nan 8.270 nan 0.000 0.456 82 K N 0.533 120.864 120.400 -0.115 0.000 2.374 82 K HA 0.028 4.348 4.320 0.000 0.000 0.202 82 K C 0.300 176.838 176.600 -0.104 0.000 1.040 82 K CA 0.208 56.442 56.287 -0.088 0.000 1.085 82 K CB 0.681 33.143 32.500 -0.063 0.000 0.873 82 K HN 0.509 nan 8.250 nan 0.000 0.539 83 D N 0.597 120.903 120.400 -0.156 0.000 2.379 83 D HA -0.025 4.615 4.640 0.000 0.000 0.208 83 D C 0.672 176.834 176.300 -0.230 0.000 1.065 83 D CA 0.105 54.007 54.000 -0.164 0.000 0.848 83 D CB 0.251 40.951 40.800 -0.167 0.000 0.949 83 D HN 0.007 nan 8.370 nan 0.000 0.509 84 V N -2.562 117.156 119.914 -0.327 0.000 3.159 84 V HA 0.533 4.653 4.120 0.000 0.000 0.308 84 V C -0.928 175.036 176.094 -0.218 0.000 1.190 84 V CA -1.509 60.549 62.300 -0.403 0.000 1.037 84 V CB 2.086 33.224 31.823 -1.142 0.000 1.060 84 V HN -0.021 nan 8.190 nan 0.000 0.437 85 L N 3.160 124.368 121.223 -0.024 0.000 2.313 85 L HA 0.567 4.907 4.340 0.000 0.000 0.282 85 L C 0.862 177.842 176.870 0.184 0.000 1.092 85 L CA 0.726 55.623 54.840 0.096 0.000 0.831 85 L CB 1.496 43.670 42.059 0.192 0.000 1.159 85 L HN 0.912 nan 8.230 nan 0.000 0.442 86 V N 3.458 123.445 119.914 0.121 0.000 3.578 86 V HA 0.401 4.521 4.120 0.000 0.000 0.290 86 V C 0.152 176.316 176.094 0.116 0.000 1.376 86 V CA 0.150 62.566 62.300 0.193 0.000 1.083 86 V CB 0.281 32.183 31.823 0.131 0.000 0.911 86 V HN 0.486 nan 8.190 nan 0.000 0.433 87 V N 1.260 121.210 119.914 0.060 0.000 2.851 87 V HA 0.650 4.770 4.120 0.000 0.000 0.307 87 V C 0.197 176.244 176.094 -0.079 0.000 1.129 87 V CA 0.484 62.773 62.300 -0.018 0.000 0.932 87 V CB 2.419 34.234 31.823 -0.014 0.000 1.024 87 V HN 0.670 nan 8.190 nan 0.000 0.426 88 T N 3.769 118.170 114.554 -0.256 0.000 2.788 88 T HA 0.453 4.803 4.350 0.000 0.000 0.280 88 T C -1.953 172.497 174.700 -0.416 0.000 0.984 88 T CA -1.184 60.628 62.100 -0.481 0.000 0.972 88 T CB 1.220 69.285 68.868 -1.339 0.000 1.039 88 T HN 0.518 nan 8.240 nan 0.000 0.530 89 P HA 0.091 nan 4.420 nan 0.000 0.230 89 P C 0.304 177.674 177.300 0.116 0.000 1.158 89 P CA 0.573 63.662 63.100 -0.018 0.000 0.769 89 P CB -0.164 31.610 31.700 0.125 0.000 0.807 90 W N -1.757 119.606 121.300 0.105 0.000 3.194 90 W HA 0.508 5.168 4.660 0.000 0.000 0.408 90 W C -0.343 176.227 176.519 0.085 0.000 1.072 90 W CA -0.576 56.819 57.345 0.083 0.000 1.953 90 W CB -0.963 28.546 29.460 0.081 0.000 1.091 90 W HN -0.332 nan 8.180 nan 0.000 0.699 91 L N 0.631 121.820 121.223 -0.057 0.000 3.717 91 L HA -0.249 4.091 4.340 0.000 0.000 0.411 91 L C 0.489 177.338 176.870 -0.035 0.000 1.233 91 L CA 0.592 55.414 54.840 -0.031 0.000 0.917 91 L CB -2.140 39.953 42.059 0.056 0.000 1.902 91 L HN 0.406 nan 8.230 nan 0.000 0.894 92 A N -0.450 122.256 122.820 -0.189 0.000 2.292 92 A HA 0.785 5.105 4.320 0.000 0.000 0.319 92 A C -2.195 175.339 177.584 -0.084 0.000 1.206 92 A CA -1.442 50.560 52.037 -0.058 0.000 0.835 92 A CB 0.698 19.718 19.000 0.034 0.000 1.164 92 A HN 0.011 nan 8.150 nan 0.000 0.505 93 P HA 0.225 nan 4.420 nan 0.000 0.269 93 P C -0.768 176.507 177.300 -0.043 0.000 1.209 93 P CA 0.306 63.397 63.100 -0.014 0.000 0.776 93 P CB 0.473 32.174 31.700 0.001 0.000 0.876 94 I N 2.487 123.053 120.570 -0.006 0.000 2.355 94 I HA 0.162 4.332 4.170 0.000 0.000 0.288 94 I C -0.236 175.854 176.117 -0.045 0.000 0.999 94 I CA -1.058 60.199 61.300 -0.071 0.000 1.163 94 I CB 1.505 39.520 38.000 0.025 0.000 1.316 94 I HN -0.033 nan 8.210 nan 0.000 0.454 95 V N 6.322 126.101 119.914 -0.224 0.000 2.397 95 V HA 0.089 4.209 4.120 0.000 0.000 0.262 95 V C -0.614 175.424 176.094 -0.092 0.000 1.047 95 V CA -0.065 62.164 62.300 -0.119 0.000 1.003 95 V CB -0.709 30.928 31.823 -0.310 0.000 1.037 95 V HN 0.569 nan 8.190 nan 0.000 0.480 96 W N 1.973 123.386 121.300 0.188 0.000 2.864 96 W HA 0.580 5.240 4.660 0.000 0.000 0.343 96 W C 0.142 176.746 176.519 0.143 0.000 1.109 96 W CA -0.997 56.437 57.345 0.148 0.000 1.192 96 W CB 1.172 30.656 29.460 0.040 0.000 1.426 96 W HN 0.431 nan 8.180 nan 0.000 0.529 97 E N 0.674 121.060 120.200 0.311 0.000 2.414 97 E HA 0.370 4.720 4.350 0.000 0.000 0.263 97 E C 1.046 177.601 176.600 -0.074 0.000 1.000 97 E CA 1.913 58.320 56.400 0.012 0.000 0.914 97 E CB 0.484 30.191 29.700 0.012 0.000 0.948 97 E HN 0.687 nan 8.360 nan 0.000 0.444 98 G N 2.780 111.404 108.800 -0.295 0.000 2.213 98 G HA2 -0.321 3.639 3.960 0.000 0.000 0.226 98 G HA3 -0.321 3.639 3.960 0.000 0.000 0.226 98 G C 0.975 175.787 174.900 -0.147 0.000 0.992 98 G CA 0.771 45.752 45.100 -0.199 0.000 0.632 98 G HN 0.827 nan 8.290 nan 0.000 0.511 99 T N -1.263 113.240 114.554 -0.085 0.000 3.057 99 T HA 0.538 4.888 4.350 0.000 0.000 0.254 99 T C 0.737 175.497 174.700 0.100 0.000 1.094 99 T CA 1.011 63.148 62.100 0.061 0.000 1.088 99 T CB -0.134 68.865 68.868 0.217 0.000 0.934 99 T HN 1.341 nan 8.240 nan 0.000 0.497 100 F N 0.245 120.198 119.950 0.006 0.000 2.563 100 F HA 0.682 5.209 4.527 0.000 0.000 0.316 100 F C -0.760 175.007 175.800 -0.056 0.000 1.076 100 F CA -2.083 55.901 58.000 -0.026 0.000 0.921 100 F CB 1.133 40.122 39.000 -0.019 0.000 1.209 100 F HN -0.092 nan 8.300 nan 0.000 0.462 101 N N 3.015 121.772 118.700 0.095 0.000 2.485 101 N HA 0.262 5.003 4.740 0.000 0.000 0.243 101 N C 0.609 176.186 175.510 0.112 0.000 0.987 101 N CA -0.537 52.501 53.050 -0.020 0.000 0.940 101 N CB 0.897 39.278 38.487 -0.177 0.000 1.122 101 N HN 0.838 nan 8.380 nan 0.000 0.509 102 I N 3.318 123.996 120.570 0.180 0.000 2.567 102 I HA -0.187 3.984 4.170 0.000 0.000 0.257 102 I C 1.151 177.319 176.117 0.086 0.000 1.184 102 I CA 1.357 62.771 61.300 0.189 0.000 1.451 102 I CB -0.095 37.978 38.000 0.122 0.000 1.089 102 I HN 0.664 nan 8.210 nan 0.000 0.441 103 D N 0.298 120.718 120.400 0.033 0.000 2.117 103 D HA -0.128 4.512 4.640 0.000 0.000 0.198 103 D C 2.328 178.642 176.300 0.023 0.000 0.982 103 D CA 1.534 55.551 54.000 0.029 0.000 0.828 103 D CB -0.119 40.693 40.800 0.020 0.000 0.967 103 D HN 0.386 nan 8.370 nan 0.000 0.464 104 I N 0.729 121.278 120.570 -0.036 0.000 2.202 104 I HA -0.221 3.949 4.170 0.000 0.000 0.242 104 I C 2.462 178.599 176.117 0.034 0.000 1.091 104 I CA 0.710 61.982 61.300 -0.046 0.000 1.368 104 I CB -0.204 37.698 38.000 -0.163 0.000 1.058 104 I HN -0.050 nan 8.210 nan 0.000 0.410 105 L N 0.409 121.676 121.223 0.073 0.000 2.046 105 L HA -0.210 4.130 4.340 0.000 0.000 0.208 105 L C 2.341 179.363 176.870 0.254 0.000 1.077 105 L CA 1.173 56.110 54.840 0.163 0.000 0.747 105 L CB -0.806 41.320 42.059 0.112 0.000 0.896 105 L HN 0.319 nan 8.230 nan 0.000 0.432 106 N N -0.183 118.631 118.700 0.191 0.000 2.120 106 N HA -0.178 4.562 4.740 0.000 0.000 0.188 106 N C 1.801 177.456 175.510 0.241 0.000 1.024 106 N CA 1.093 54.306 53.050 0.271 0.000 0.852 106 N CB -0.126 38.478 38.487 0.195 0.000 1.003 106 N HN 0.321 nan 8.380 nan 0.000 0.424 107 E N 1.276 121.556 120.200 0.133 0.000 2.051 107 E HA -0.167 4.183 4.350 0.000 0.000 0.192 107 E C 1.944 178.585 176.600 0.068 0.000 0.991 107 E CA 0.918 57.366 56.400 0.081 0.000 0.799 107 E CB -0.213 29.516 29.700 0.049 0.000 0.748 107 E HN 0.516 nan 8.360 nan 0.000 0.449 108 Q N -0.626 119.202 119.800 0.046 0.000 2.061 108 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 108 Q C 2.113 178.032 176.000 -0.135 0.000 0.984 108 Q CA 1.458 57.211 55.803 -0.082 0.000 0.846 108 Q CB -0.213 28.425 28.738 -0.168 0.000 0.902 108 Q HN 0.246 nan 8.270 nan 0.000 0.421 109 F N -0.133 119.838 119.950 0.035 0.000 2.293 109 F HA -0.038 4.489 4.527 0.000 0.000 0.297 109 F C 2.378 178.256 175.800 0.131 0.000 1.089 109 F CA 0.523 58.555 58.000 0.053 0.000 1.377 109 F CB 0.114 39.077 39.000 -0.061 0.000 1.051 109 F HN -0.087 nan 8.300 nan 0.000 0.511 110 R N 0.429 121.118 120.500 0.315 0.000 2.092 110 R HA -0.018 4.322 4.340 0.000 0.000 0.231 110 R C 2.167 178.521 176.300 0.090 0.000 1.119 110 R CA 0.850 57.055 56.100 0.175 0.000 0.970 110 R CB -1.083 29.247 30.300 0.049 0.000 0.864 110 R HN 0.336 nan 8.270 nan 0.000 0.440 111 L N 0.990 122.244 121.223 0.052 0.000 2.353 111 L HA -0.140 4.200 4.340 0.000 0.000 0.220 111 L C 1.631 178.503 176.870 0.004 0.000 1.133 111 L CA 0.989 55.834 54.840 0.007 0.000 0.798 111 L CB -0.150 41.889 42.059 -0.032 0.000 0.922 111 L HN 0.068 nan 8.230 nan 0.000 0.445 112 Q N -0.673 119.142 119.800 0.025 0.000 2.282 112 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 112 Q C 0.140 176.190 176.000 0.084 0.000 0.878 112 Q CA -0.113 55.709 55.803 0.032 0.000 0.944 112 Q CB 0.095 28.835 28.738 0.003 0.000 1.100 112 Q HN 0.337 nan 8.270 nan 0.000 0.509 113 N N 1.384 120.145 118.700 0.102 0.000 2.705 113 N HA -0.140 4.600 4.740 0.000 0.000 0.255 113 N C -1.203 174.394 175.510 0.146 0.000 1.008 113 N CA 0.728 53.843 53.050 0.109 0.000 0.742 113 N CB -0.901 37.630 38.487 0.073 0.000 0.906 113 N HN 0.021 nan 8.380 nan 0.000 0.541 114 T N 1.305 115.990 114.554 0.219 0.000 2.888 114 T HA 0.208 4.558 4.350 0.000 0.000 0.301 114 T C 0.393 175.216 174.700 0.204 0.000 1.001 114 T CA 0.275 62.532 62.100 0.262 0.000 1.147 114 T CB 0.729 69.838 68.868 0.401 0.000 0.931 114 T HN 0.239 nan 8.240 nan 0.000 0.541 115 T N 4.128 118.794 114.554 0.187 0.000 2.779 115 T HA 0.542 4.892 4.350 0.000 0.000 0.280 115 T C -0.133 174.670 174.700 0.172 0.000 0.987 115 T CA -0.527 61.663 62.100 0.150 0.000 0.966 115 T CB 0.492 69.446 68.868 0.143 0.000 0.933 115 T HN 0.301 nan 8.240 nan 0.000 0.442 116 I N 2.576 123.216 120.570 0.117 0.000 2.354 116 I HA 0.536 4.706 4.170 0.000 0.000 0.292 116 I C 0.877 177.089 176.117 0.159 0.000 0.989 116 I CA -0.300 61.080 61.300 0.133 0.000 1.188 116 I CB 1.547 39.548 38.000 0.001 0.000 1.342 116 I HN 0.701 nan 8.210 nan 0.000 0.457 117 G N 5.805 114.714 108.800 0.181 0.000 2.348 117 G HA2 0.598 4.558 3.960 0.000 0.000 0.312 117 G HA3 0.598 4.558 3.960 0.000 0.000 0.312 117 G C -1.355 173.643 174.900 0.162 0.000 1.126 117 G CA -0.367 44.864 45.100 0.218 0.000 0.865 117 G HN 0.449 nan 8.290 nan 0.000 0.474 118 L N 2.737 124.054 121.223 0.157 0.000 2.343 118 L HA 0.649 4.989 4.340 0.000 0.000 0.278 118 L C 0.440 177.427 176.870 0.194 0.000 0.996 118 L CA -0.551 54.338 54.840 0.081 0.000 0.831 118 L CB 1.780 43.764 42.059 -0.124 0.000 1.232 118 L HN 0.595 nan 8.230 nan 0.000 0.413 119 T N 2.858 117.493 114.554 0.134 0.000 2.824 119 T HA 0.802 5.152 4.350 0.000 0.000 0.280 119 T C -0.358 174.447 174.700 0.175 0.000 0.995 119 T CA -0.450 61.778 62.100 0.215 0.000 1.009 119 T CB 1.396 70.404 68.868 0.232 0.000 0.955 119 T HN 0.794 nan 8.240 nan 0.000 0.452 120 V N 0.103 120.104 119.914 0.145 0.000 2.888 120 V HA 0.824 4.944 4.120 0.000 0.000 0.309 120 V C -1.493 174.650 176.094 0.081 0.000 1.114 120 V CA -1.401 60.941 62.300 0.070 0.000 0.940 120 V CB 1.487 33.151 31.823 -0.265 0.000 1.021 120 V HN 0.803 nan 8.190 nan 0.000 0.426 121 F N 2.290 122.275 119.950 0.058 0.000 2.436 121 F HA 0.875 5.402 4.527 0.000 0.000 0.340 121 F C 0.613 176.437 175.800 0.040 0.000 1.113 121 F CA -0.358 57.698 58.000 0.094 0.000 1.022 121 F CB 2.184 41.198 39.000 0.024 0.000 1.128 121 F HN 0.917 nan 8.300 nan 0.000 0.466 122 A N 5.452 128.384 122.820 0.187 0.000 2.702 122 A HA 0.690 5.010 4.320 0.000 0.000 0.305 122 A C -1.134 176.547 177.584 0.161 0.000 1.213 122 A CA -0.431 51.713 52.037 0.179 0.000 0.745 122 A CB -0.074 19.001 19.000 0.124 0.000 1.161 122 A HN 0.495 nan 8.150 nan 0.000 0.445 123 I N 1.798 122.454 120.570 0.143 0.000 2.525 123 I HA 0.427 4.597 4.170 0.000 0.000 0.301 123 I C 0.826 177.018 176.117 0.125 0.000 0.992 123 I CA -0.257 61.105 61.300 0.103 0.000 1.162 123 I CB 1.233 39.265 38.000 0.053 0.000 1.332 123 I HN 0.914 nan 8.210 nan 0.000 0.458 124 K N 2.258 122.721 120.400 0.105 0.000 1.791 124 K HA -0.289 4.031 4.320 0.000 0.000 0.140 124 K C 1.357 178.050 176.600 0.155 0.000 1.312 124 K CA 1.327 57.682 56.287 0.115 0.000 0.382 124 K CB -0.851 31.716 32.500 0.112 0.000 0.635 124 K HN 0.533 nan 8.250 nan 0.000 0.838 125 K N 1.424 121.944 120.400 0.201 0.000 2.362 125 K HA -0.083 4.238 4.320 0.000 0.000 0.200 125 K C 1.834 178.524 176.600 0.149 0.000 1.046 125 K CA 1.604 57.976 56.287 0.141 0.000 0.952 125 K CB -0.179 32.388 32.500 0.111 0.000 0.753 125 K HN 0.464 nan 8.250 nan 0.000 0.466 126 Y N 0.677 121.048 120.300 0.119 0.000 2.639 126 Y HA -0.156 4.394 4.550 0.000 0.000 0.297 126 Y C 2.031 178.037 175.900 0.177 0.000 1.151 126 Y CA 0.450 58.716 58.100 0.277 0.000 1.335 126 Y CB 0.031 38.666 38.460 0.292 0.000 0.994 126 Y HN -0.057 nan 8.280 nan 0.000 0.548 127 V N -2.757 117.266 119.914 0.181 0.000 2.759 127 V HA -0.185 3.935 4.120 0.000 0.000 0.256 127 V C 2.140 178.239 176.094 0.008 0.000 1.080 127 V CA 1.420 63.776 62.300 0.093 0.000 1.101 127 V CB -1.137 30.719 31.823 0.054 0.000 0.698 127 V HN 0.304 nan 8.190 nan 0.000 0.477 128 A N -0.422 122.323 122.820 -0.125 0.000 2.172 128 A HA 0.104 4.424 4.320 0.000 0.000 0.216 128 A C 1.748 179.150 177.584 -0.304 0.000 1.154 128 A CA 1.354 53.231 52.037 -0.266 0.000 0.701 128 A CB -0.778 17.967 19.000 -0.426 0.000 0.789 128 A HN 0.584 nan 8.150 nan 0.000 0.465 129 F N -0.784 119.156 119.950 -0.016 0.000 2.754 129 F HA 0.210 4.737 4.527 0.000 0.000 0.297 129 F C 1.740 177.580 175.800 0.067 0.000 1.122 129 F CA 0.006 58.008 58.000 0.002 0.000 1.400 129 F CB -0.289 38.692 39.000 -0.032 0.000 1.117 129 F HN 0.088 nan 8.300 nan 0.000 0.587 130 L N 0.128 121.468 121.223 0.194 0.000 2.042 130 L HA -0.265 4.075 4.340 0.000 0.000 0.210 130 L C 2.613 179.586 176.870 0.172 0.000 1.076 130 L CA 1.573 56.509 54.840 0.161 0.000 0.749 130 L CB -0.542 41.561 42.059 0.073 0.000 0.893 130 L HN 0.087 nan 8.230 nan 0.000 0.432 131 K N 0.242 120.704 120.400 0.104 0.000 2.009 131 K HA -0.262 4.058 4.320 0.000 0.000 0.210 131 K C 2.150 178.814 176.600 0.107 0.000 1.049 131 K CA 1.789 58.119 56.287 0.073 0.000 0.929 131 K CB -0.220 32.301 32.500 0.035 0.000 0.714 131 K HN 0.068 nan 8.250 nan 0.000 0.440 132 L N 0.680 121.989 121.223 0.143 0.000 2.056 132 L HA -0.083 4.257 4.340 0.000 0.000 0.207 132 L C 2.030 179.025 176.870 0.208 0.000 1.078 132 L CA 1.502 56.435 54.840 0.155 0.000 0.749 132 L CB -0.676 41.480 42.059 0.161 0.000 0.901 132 L HN 0.279 nan 8.230 nan 0.000 0.433 133 F N -0.264 119.768 119.950 0.137 0.000 2.069 133 F HA -0.254 4.274 4.527 0.000 0.000 0.298 133 F C 2.067 177.968 175.800 0.169 0.000 1.113 133 F CA 2.091 60.205 58.000 0.189 0.000 1.214 133 F CB -0.312 38.785 39.000 0.161 0.000 0.978 133 F HN 0.036 nan 8.300 nan 0.000 0.474 134 L N -0.040 121.301 121.223 0.197 0.000 2.056 134 L HA -0.184 4.156 4.340 0.000 0.000 0.207 134 L C 2.408 179.212 176.870 -0.110 0.000 1.078 134 L CA 1.615 56.406 54.840 -0.082 0.000 0.749 134 L CB -0.846 41.133 42.059 -0.135 0.000 0.901 134 L HN 0.205 nan 8.230 nan 0.000 0.433 135 E N -0.197 119.990 120.200 -0.022 0.000 2.077 135 E HA -0.208 4.142 4.350 0.000 0.000 0.193 135 E C 2.159 178.756 176.600 -0.005 0.000 0.989 135 E CA 1.944 58.336 56.400 -0.014 0.000 0.800 135 E CB -0.086 29.625 29.700 0.017 0.000 0.746 135 E HN 0.599 nan 8.360 nan 0.000 0.452 136 T N -1.228 113.356 114.554 0.051 0.000 2.985 136 T HA 0.082 4.432 4.350 0.000 0.000 0.266 136 T C 2.037 176.759 174.700 0.037 0.000 1.076 136 T CA 0.748 62.932 62.100 0.140 0.000 1.135 136 T CB -0.016 69.028 68.868 0.294 0.000 0.890 136 T HN 0.131 nan 8.240 nan 0.000 0.480 137 A N 1.887 124.609 122.820 -0.163 0.000 1.930 137 A HA -0.054 4.267 4.320 0.000 0.000 0.217 137 A C 2.430 179.883 177.584 -0.218 0.000 1.175 137 A CA 1.190 52.889 52.037 -0.564 0.000 0.627 137 A CB -0.513 18.173 19.000 -0.524 0.000 0.815 137 A HN 0.400 nan 8.150 nan 0.000 0.443 138 E N 0.217 120.369 120.200 -0.081 0.000 2.204 138 E HA -0.148 4.202 4.350 0.000 0.000 0.195 138 E C 1.734 178.269 176.600 -0.109 0.000 0.990 138 E CA 1.179 57.561 56.400 -0.030 0.000 0.821 138 E CB -0.159 29.528 29.700 -0.021 0.000 0.750 138 E HN 0.679 nan 8.360 nan 0.000 0.477 139 K N -0.797 119.489 120.400 -0.191 0.000 2.314 139 K HA 0.025 4.345 4.320 0.000 0.000 0.198 139 K C 1.483 177.768 176.600 -0.525 0.000 1.045 139 K CA 0.569 56.638 56.287 -0.363 0.000 0.988 139 K CB 0.344 32.554 32.500 -0.482 0.000 0.783 139 K HN 0.172 nan 8.250 nan 0.000 0.484 140 H N -1.981 117.025 119.070 -0.106 0.000 3.457 140 H HA 0.099 4.655 4.556 0.000 0.000 0.255 140 H C -0.526 174.642 175.328 -0.266 0.000 1.082 140 H CA -0.301 55.676 56.048 -0.119 0.000 1.189 140 H CB 0.414 30.178 29.762 0.003 0.000 1.511 140 H HN -0.027 nan 8.280 nan 0.000 0.527 141 F N 3.697 123.343 119.950 -0.506 0.000 2.390 141 F HA 0.238 4.765 4.527 0.000 0.000 0.361 141 F C 0.752 176.332 175.800 -0.367 0.000 1.124 141 F CA -0.646 56.996 58.000 -0.596 0.000 1.149 141 F CB 0.407 38.835 39.000 -0.953 0.000 1.160 141 F HN -0.036 nan 8.300 nan 0.000 0.501 142 M N 4.826 123.902 119.600 -0.872 0.000 2.333 142 M HA -0.192 4.289 4.480 0.000 0.000 0.199 142 M C -0.448 175.720 176.300 -0.218 0.000 0.376 142 M CA 0.344 55.256 55.300 -0.646 0.000 0.440 142 M CB -2.902 29.149 32.600 -0.915 0.000 1.506 142 M HN 0.166 nan 8.290 nan 0.000 0.889 143 V N 0.445 120.269 119.914 -0.151 0.000 2.557 143 V HA 0.348 4.468 4.120 0.000 0.000 0.301 143 V C 1.708 177.779 176.094 -0.039 0.000 1.026 143 V CA 1.566 63.823 62.300 -0.072 0.000 1.137 143 V CB 0.674 32.464 31.823 -0.054 0.000 0.917 143 V HN 0.945 nan 8.190 nan 0.000 0.484 144 G N 3.726 112.470 108.800 -0.094 0.000 2.232 144 G HA2 -0.177 3.784 3.960 0.000 0.000 0.226 144 G HA3 -0.177 3.784 3.960 0.000 0.000 0.226 144 G C -0.059 174.626 174.900 -0.358 0.000 0.996 144 G CA 0.129 45.104 45.100 -0.207 0.000 0.626 144 G HN 0.799 nan 8.290 nan 0.000 0.509 145 H N -0.089 118.921 119.070 -0.101 0.000 2.651 145 H HA 0.748 5.304 4.556 0.000 0.000 0.353 145 H C 0.561 175.836 175.328 -0.088 0.000 1.178 145 H CA -0.749 55.244 56.048 -0.091 0.000 1.224 145 H CB 0.721 30.400 29.762 -0.140 0.000 1.702 145 H HN 0.194 nan 8.280 nan 0.000 0.550 146 R N 0.948 121.493 120.500 0.075 0.000 2.401 146 R HA 0.339 4.679 4.340 0.000 0.000 0.299 146 R C -0.994 175.309 176.300 0.005 0.000 1.064 146 R CA -0.206 55.910 56.100 0.026 0.000 1.000 146 R CB 0.376 30.706 30.300 0.050 0.000 0.973 146 R HN 0.203 nan 8.270 nan 0.000 0.438 147 V N 2.961 122.843 119.914 -0.053 0.000 2.656 147 V HA 0.237 4.357 4.120 0.000 0.000 0.307 147 V C -0.767 175.242 176.094 -0.141 0.000 1.051 147 V CA -0.784 61.447 62.300 -0.115 0.000 0.893 147 V CB 1.836 33.513 31.823 -0.244 0.000 0.999 147 V HN 0.780 nan 8.190 nan 0.000 0.426 148 H N 3.433 122.367 119.070 -0.227 0.000 2.800 148 H HA 0.546 5.102 4.556 0.000 0.000 0.322 148 H C -1.488 173.596 175.328 -0.407 0.000 0.979 148 H CA -0.575 55.298 56.048 -0.291 0.000 1.277 148 H CB 0.948 30.589 29.762 -0.203 0.000 1.484 148 H HN 0.626 nan 8.280 nan 0.000 0.512 149 Y N 3.856 124.135 120.300 -0.035 0.000 2.304 149 Y HA 0.170 4.720 4.550 0.000 0.000 0.328 149 Y C -0.677 175.050 175.900 -0.288 0.000 1.123 149 Y CA -0.345 57.711 58.100 -0.074 0.000 1.218 149 Y CB 0.739 39.192 38.460 -0.011 0.000 1.207 149 Y HN 0.563 nan 8.280 nan 0.000 0.495 150 Y N 1.533 121.918 120.300 0.140 0.000 2.376 150 Y HA 0.480 5.030 4.550 0.000 0.000 0.326 150 Y C -0.765 174.966 175.900 -0.282 0.000 0.970 150 Y CA -1.075 56.952 58.100 -0.122 0.000 1.248 150 Y CB 1.261 39.658 38.460 -0.105 0.000 1.117 150 Y HN 0.239 nan 8.280 nan 0.000 0.476 151 V N 5.240 125.016 119.914 -0.230 0.000 2.333 151 V HA 0.287 4.407 4.120 0.000 0.000 0.274 151 V C -0.585 175.266 176.094 -0.406 0.000 1.028 151 V CA -0.801 61.359 62.300 -0.233 0.000 0.851 151 V CB 0.113 31.867 31.823 -0.115 0.000 1.000 151 V HN 0.474 nan 8.190 nan 0.000 0.456 152 F N 3.437 123.216 119.950 -0.285 0.000 2.404 152 F HA 0.629 5.156 4.527 0.000 0.000 0.358 152 F C 0.629 176.321 175.800 -0.179 0.000 1.120 152 F CA 0.075 57.865 58.000 -0.349 0.000 1.144 152 F CB 1.689 40.145 39.000 -0.907 0.000 1.133 152 F HN 0.463 nan 8.300 nan 0.000 0.495 153 T N 1.123 115.714 114.554 0.061 0.000 2.843 153 T HA 0.232 4.582 4.350 0.000 0.000 0.302 153 T C -0.081 174.660 174.700 0.070 0.000 1.232 153 T CA -0.727 61.416 62.100 0.071 0.000 1.009 153 T CB 1.292 70.182 68.868 0.036 0.000 1.254 153 T HN 0.615 nan 8.240 nan 0.000 0.504 154 D N 1.111 121.552 120.400 0.068 0.000 2.349 154 D HA 0.087 4.727 4.640 0.000 0.000 0.214 154 D C 0.208 176.531 176.300 0.038 0.000 1.063 154 D CA 0.124 54.157 54.000 0.054 0.000 0.847 154 D CB 0.329 41.162 40.800 0.055 0.000 0.933 154 D HN 0.586 nan 8.370 nan 0.000 0.513 155 Q N 0.446 120.267 119.800 0.035 0.000 3.122 155 Q HA 0.260 4.601 4.340 0.000 0.000 0.282 155 Q C -2.206 173.802 176.000 0.013 0.000 0.947 155 Q CA -1.593 54.224 55.803 0.024 0.000 0.812 155 Q CB 1.982 30.736 28.738 0.027 0.000 1.333 155 Q HN -0.052 nan 8.270 nan 0.000 0.430 156 P HA -0.259 nan 4.420 nan 0.000 0.216 156 P C 1.037 178.334 177.300 -0.006 0.000 1.154 156 P CA 1.568 64.666 63.100 -0.004 0.000 0.865 156 P CB 0.298 31.995 31.700 -0.004 0.000 0.789 157 A N -0.823 121.995 122.820 -0.003 0.000 2.209 157 A HA 0.123 4.443 4.320 0.000 0.000 0.212 157 A C 2.063 179.644 177.584 -0.005 0.000 1.158 157 A CA 1.385 53.419 52.037 -0.005 0.000 0.742 157 A CB -1.147 17.851 19.000 -0.003 0.000 0.790 157 A HN 0.211 nan 8.150 nan 0.000 0.472 158 A N -0.651 122.168 122.820 -0.002 0.000 2.238 158 A HA 0.417 4.738 4.320 0.000 0.000 0.210 158 A C 0.734 178.315 177.584 -0.004 0.000 1.179 158 A CA 0.047 52.082 52.037 -0.002 0.000 0.827 158 A CB -0.208 18.795 19.000 0.004 0.000 0.856 158 A HN 0.204 nan 8.150 nan 0.000 0.488 159 V N 3.703 123.612 119.914 -0.008 0.000 2.485 159 V HA 0.130 4.250 4.120 0.000 0.000 0.287 159 V C -1.721 174.363 176.094 -0.017 0.000 1.022 159 V CA -1.219 61.073 62.300 -0.013 0.000 1.067 159 V CB 0.288 32.097 31.823 -0.024 0.000 0.967 159 V HN 0.428 nan 8.190 nan 0.000 0.479 160 P HA 0.162 nan 4.420 nan 0.000 0.269 160 P C -0.670 176.615 177.300 -0.026 0.000 1.209 160 P CA -0.463 62.627 63.100 -0.017 0.000 0.776 160 P CB 0.585 32.280 31.700 -0.009 0.000 0.876 161 R N 1.450 121.936 120.500 -0.024 0.000 2.325 161 R HA 0.370 4.710 4.340 0.000 0.000 0.323 161 R C -0.314 175.968 176.300 -0.031 0.000 1.177 161 R CA -0.576 55.507 56.100 -0.028 0.000 1.018 161 R CB 0.026 30.313 30.300 -0.021 0.000 1.070 161 R HN 0.247 nan 8.270 nan 0.000 0.495 162 V N 2.742 122.629 119.914 -0.045 0.000 2.483 162 V HA 0.186 4.306 4.120 0.000 0.000 0.295 162 V C 0.468 176.535 176.094 -0.046 0.000 1.035 162 V CA -0.726 61.545 62.300 -0.049 0.000 0.896 162 V CB 2.042 33.818 31.823 -0.078 0.000 0.986 162 V HN 0.679 nan 8.190 nan 0.000 0.447 163 T N 6.854 121.389 114.554 -0.033 0.000 2.814 163 T HA 0.479 4.829 4.350 0.000 0.000 0.297 163 T C -0.143 174.545 174.700 -0.020 0.000 0.956 163 T CA 0.035 62.121 62.100 -0.024 0.000 1.123 163 T CB 0.032 68.889 68.868 -0.019 0.000 0.902 163 T HN 0.337 nan 8.240 nan 0.000 0.528 164 L N 2.296 123.514 121.223 -0.008 0.000 2.331 164 L HA 0.656 4.996 4.340 0.000 0.000 0.275 164 L C 1.206 178.082 176.870 0.010 0.000 1.022 164 L CA -1.226 53.625 54.840 0.019 0.000 0.812 164 L CB 1.215 43.305 42.059 0.052 0.000 1.257 164 L HN 0.695 nan 8.230 nan 0.000 0.435 165 G N -0.010 108.799 108.800 0.015 0.000 2.634 165 G HA2 0.223 4.183 3.960 0.000 0.000 0.255 165 G HA3 0.223 4.183 3.960 0.000 0.000 0.255 165 G C -0.082 174.813 174.900 -0.009 0.000 1.205 165 G CA -0.239 44.858 45.100 -0.005 0.000 0.884 165 G HN 0.517 nan 8.290 nan 0.000 0.549 166 T N -1.101 113.441 114.554 -0.019 0.000 2.932 166 T HA 0.388 4.738 4.350 0.000 0.000 0.312 166 T C 1.621 176.304 174.700 -0.028 0.000 1.071 166 T CA 1.762 63.848 62.100 -0.023 0.000 1.128 166 T CB -0.000 68.853 68.868 -0.024 0.000 0.984 166 T HN 2.044 nan 8.240 nan 0.000 0.549 167 G N 3.765 112.546 108.800 -0.031 0.000 2.148 167 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 167 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 167 G C 0.077 174.950 174.900 -0.045 0.000 0.981 167 G CA 0.358 45.436 45.100 -0.035 0.000 0.670 167 G HN 0.858 nan 8.290 nan 0.000 0.528 168 R N -0.244 120.231 120.500 -0.041 0.000 2.599 168 R HA 0.714 5.054 4.340 0.000 0.000 0.295 168 R C -0.260 176.012 176.300 -0.047 0.000 0.963 168 R CA -0.673 55.402 56.100 -0.042 0.000 0.883 168 R CB 1.832 32.145 30.300 0.022 0.000 1.171 168 R HN 0.337 nan 8.270 nan 0.000 0.450 169 Q N 2.627 122.361 119.800 -0.110 0.000 2.451 169 Q HA 0.600 4.941 4.340 0.000 0.000 0.281 169 Q C -1.794 174.171 176.000 -0.059 0.000 1.099 169 Q CA -0.940 54.753 55.803 -0.184 0.000 0.806 169 Q CB 2.542 30.988 28.738 -0.487 0.000 1.419 169 Q HN 0.576 nan 8.270 nan 0.000 0.427 170 L N 1.315 122.509 121.223 -0.048 0.000 2.438 170 L HA 0.609 4.949 4.340 0.000 0.000 0.270 170 L C -1.608 175.249 176.870 -0.021 0.000 0.972 170 L CA -0.230 54.635 54.840 0.041 0.000 0.831 170 L CB 2.408 44.481 42.059 0.022 0.000 1.273 170 L HN 0.611 nan 8.230 nan 0.000 0.405 171 S N 3.146 118.842 115.700 -0.008 0.000 2.473 171 S HA 0.608 5.078 4.470 0.000 0.000 0.307 171 S C -0.749 173.811 174.600 -0.066 0.000 1.094 171 S CA -0.514 57.687 58.200 0.002 0.000 1.070 171 S CB 1.995 65.259 63.200 0.106 0.000 1.019 171 S HN 0.369 nan 8.310 nan 0.000 0.480 172 V N 4.806 124.679 119.914 -0.067 0.000 2.370 172 V HA 0.417 4.537 4.120 0.000 0.000 0.279 172 V C -0.753 175.268 176.094 -0.121 0.000 1.029 172 V CA -0.653 61.584 62.300 -0.105 0.000 0.870 172 V CB 1.026 32.811 31.823 -0.063 0.000 0.984 172 V HN 0.631 nan 8.190 nan 0.000 0.451 173 L N 4.443 125.533 121.223 -0.221 0.000 2.298 173 L HA 0.525 4.865 4.340 0.000 0.000 0.284 173 L C 0.164 177.012 176.870 -0.037 0.000 1.013 173 L CA -0.186 54.556 54.840 -0.163 0.000 0.824 173 L CB 1.414 43.261 42.059 -0.353 0.000 1.221 173 L HN 0.746 nan 8.230 nan 0.000 0.418 174 E N 2.039 122.247 120.200 0.013 0.000 2.338 174 E HA 0.405 4.755 4.350 0.000 0.000 0.272 174 E C -1.030 175.622 176.600 0.088 0.000 1.029 174 E CA -0.196 56.230 56.400 0.043 0.000 0.872 174 E CB 2.012 31.727 29.700 0.026 0.000 1.015 174 E HN 0.404 nan 8.360 nan 0.000 0.417 198 R N 1.901 122.331 120.500 -0.117 0.000 2.237 198 R HA 0.001 4.341 4.340 0.000 0.000 0.219 198 R C 2.025 178.285 176.300 -0.066 0.000 1.080 198 R CA 1.067 57.133 56.100 -0.057 0.000 0.995 198 R CB 0.200 30.476 30.300 -0.041 0.000 0.875 198 R HN 0.312 nan 8.270 nan 0.000 0.462 199 R N -0.055 120.348 120.500 -0.162 0.000 2.073 199 R HA -0.147 4.193 4.340 0.000 0.000 0.234 199 R C 1.770 178.036 176.300 -0.057 0.000 1.134 199 R CA 1.641 57.650 56.100 -0.151 0.000 0.952 199 R CB -0.420 29.712 30.300 -0.280 0.000 0.850 199 R HN 0.256 nan 8.270 nan 0.000 0.433 200 F N 1.042 120.920 119.950 -0.120 0.000 2.126 200 F HA -0.247 4.280 4.527 0.000 0.000 0.299 200 F C 2.340 178.104 175.800 -0.059 0.000 1.096 200 F CA 0.672 58.583 58.000 -0.148 0.000 1.255 200 F CB -0.183 38.707 39.000 -0.182 0.000 0.997 200 F HN 0.048 nan 8.300 nan 0.000 0.479 201 L N -0.165 121.148 121.223 0.150 0.000 2.079 201 L HA -0.244 4.096 4.340 0.000 0.000 0.210 201 L C 2.421 179.331 176.870 0.067 0.000 1.081 201 L CA 1.758 56.646 54.840 0.080 0.000 0.752 201 L CB -0.647 41.441 42.059 0.048 0.000 0.896 201 L HN 0.199 nan 8.230 nan 0.000 0.433 202 S N -2.350 113.393 115.700 0.071 0.000 2.535 202 S HA 0.049 4.519 4.470 0.000 0.000 0.214 202 S C 1.413 176.074 174.600 0.102 0.000 0.980 202 S CA -0.130 58.112 58.200 0.069 0.000 0.907 202 S CB 0.190 63.421 63.200 0.052 0.000 0.790 202 S HN 0.448 nan 8.310 nan 0.000 0.510 203 E N 0.720 121.007 120.200 0.144 0.000 2.330 203 E HA 0.204 4.555 4.350 0.000 0.000 0.200 203 E C 0.410 177.141 176.600 0.217 0.000 0.922 203 E CA 0.433 56.957 56.400 0.208 0.000 0.935 203 E CB 1.252 31.124 29.700 0.287 0.000 0.917 203 E HN 0.544 nan 8.360 nan 0.000 0.491 204 V N -1.860 118.160 119.914 0.177 0.000 3.130 204 V HA 0.345 4.466 4.120 0.000 0.000 0.310 204 V C -0.280 175.850 176.094 0.060 0.000 1.158 204 V CA -0.846 61.542 62.300 0.146 0.000 1.029 204 V CB 2.186 34.112 31.823 0.172 0.000 1.057 204 V HN -0.191 nan 8.190 nan 0.000 0.436 205 D N -0.323 120.099 120.400 0.037 0.000 2.262 205 D HA 0.176 4.816 4.640 0.000 0.000 0.212 205 D C -0.405 175.678 176.300 -0.363 0.000 0.964 205 D CA 1.674 55.587 54.000 -0.146 0.000 0.875 205 D CB 0.364 41.101 40.800 -0.105 0.000 0.996 205 D HN 0.643 nan 8.370 nan 0.000 0.497 206 Y N -0.250 120.082 120.300 0.053 0.000 2.512 206 Y HA 0.499 5.050 4.550 0.000 0.000 0.348 206 Y C -0.223 175.679 175.900 0.003 0.000 0.990 206 Y CA -0.805 57.321 58.100 0.043 0.000 1.033 206 Y CB 2.231 40.729 38.460 0.063 0.000 1.259 206 Y HN -0.324 nan 8.280 nan 0.000 0.461 207 L N 3.042 124.341 121.223 0.126 0.000 2.356 207 L HA 0.702 5.042 4.340 0.000 0.000 0.277 207 L C -1.304 175.576 176.870 0.017 0.000 0.996 207 L CA -1.036 53.781 54.840 -0.039 0.000 0.822 207 L CB 1.777 43.696 42.059 -0.233 0.000 1.256 207 L HN 0.365 nan 8.230 nan 0.000 0.413 208 V N 2.126 122.064 119.914 0.040 0.000 2.448 208 V HA 0.362 4.482 4.120 0.000 0.000 0.295 208 V C -0.510 175.517 176.094 -0.112 0.000 1.025 208 V CA -0.589 61.764 62.300 0.087 0.000 0.859 208 V CB 1.705 33.712 31.823 0.307 0.000 0.988 208 V HN 0.810 nan 8.190 nan 0.000 0.431 209 C N 5.687 124.783 119.300 -0.338 0.000 2.301 209 C HA 0.831 5.291 4.460 0.000 0.000 0.323 209 C C 0.199 174.995 174.990 -0.323 0.000 1.265 209 C CA -0.802 57.953 59.018 -0.439 0.000 1.503 209 C CB 0.225 27.394 27.740 -0.951 0.000 2.195 209 C HN 0.800 nan 8.230 nan 0.000 0.477 210 V N -0.302 119.544 119.914 -0.113 0.000 3.160 210 V HA 0.699 4.819 4.120 0.000 0.000 0.310 210 V C -0.955 175.172 176.094 0.056 0.000 1.181 210 V CA -0.562 61.735 62.300 -0.005 0.000 1.047 210 V CB 1.700 33.511 31.823 -0.021 0.000 1.068 210 V HN 0.571 nan 8.190 nan 0.000 0.441 211 D N 0.428 120.877 120.400 0.081 0.000 2.339 211 D HA 0.370 5.010 4.640 0.000 0.000 0.245 211 D C 0.618 176.869 176.300 -0.081 0.000 1.115 211 D CA 0.180 54.185 54.000 0.007 0.000 0.917 211 D CB 2.004 42.791 40.800 -0.022 0.000 1.192 211 D HN 0.495 nan 8.370 nan 0.000 0.428 212 V N 1.478 121.303 119.914 -0.148 0.000 2.878 212 V HA -0.080 4.040 4.120 0.000 0.000 0.250 212 V C 0.453 176.422 176.094 -0.208 0.000 1.075 212 V CA 0.785 62.895 62.300 -0.316 0.000 1.096 212 V CB -0.190 31.533 31.823 -0.168 0.000 0.724 212 V HN 0.579 nan 8.190 nan 0.000 0.467 213 D N 1.145 121.306 120.400 -0.398 0.000 2.885 213 D HA 0.109 4.749 4.640 0.000 0.000 0.234 213 D C 0.096 176.096 176.300 -0.499 0.000 1.129 213 D CA 0.204 53.639 54.000 -0.941 0.000 0.991 213 D CB -0.031 39.979 40.800 -1.317 0.000 1.137 213 D HN 0.305 nan 8.370 nan 0.000 0.459 214 M N 0.502 119.960 119.600 -0.237 0.000 2.755 214 M HA 0.404 4.884 4.480 0.000 0.000 0.273 214 M C -0.613 175.641 176.300 -0.076 0.000 1.278 214 M CA -0.596 54.504 55.300 -0.334 0.000 0.819 214 M CB 2.399 34.507 32.600 -0.820 0.000 1.694 214 M HN 0.196 nan 8.290 nan 0.000 0.460 215 E N 0.331 120.398 120.200 -0.221 0.000 2.366 215 E HA 0.656 5.006 4.350 0.000 0.000 0.278 215 E C -1.890 174.700 176.600 -0.017 0.000 0.923 215 E CA -0.667 55.732 56.400 -0.002 0.000 0.761 215 E CB 1.865 31.596 29.700 0.052 0.000 1.231 215 E HN 0.329 nan 8.360 nan 0.000 0.443 216 F N 1.399 121.451 119.950 0.169 0.000 2.410 216 F HA 0.418 4.945 4.527 0.000 0.000 0.348 216 F C 1.486 177.283 175.800 -0.006 0.000 1.106 216 F CA -0.432 57.665 58.000 0.162 0.000 1.163 216 F CB 1.317 40.396 39.000 0.131 0.000 1.129 216 F HN 0.477 nan 8.300 nan 0.000 0.516 217 R N 0.178 120.639 120.500 -0.065 0.000 2.419 217 R HA 0.170 4.510 4.340 0.000 0.000 0.235 217 R C -0.513 175.426 176.300 -0.602 0.000 0.899 217 R CA 0.035 55.993 56.100 -0.238 0.000 1.048 217 R CB 0.544 30.769 30.300 -0.126 0.000 1.182 217 R HN 0.562 nan 8.270 nan 0.000 0.544 218 D N -1.201 118.801 120.400 -0.663 0.000 2.692 218 D HA 0.028 4.668 4.640 0.000 0.000 0.303 218 D C -1.435 174.787 176.300 -0.130 0.000 1.278 218 D CA -0.818 52.918 54.000 -0.441 0.000 0.852 218 D CB 0.993 41.709 40.800 -0.141 0.000 1.375 218 D HN -0.019 nan 8.370 nan 0.000 0.453 219 H N -0.179 118.912 119.070 0.035 0.000 3.167 219 H HA 0.314 4.870 4.556 0.000 0.000 0.306 219 H C -0.802 174.577 175.328 0.085 0.000 0.965 219 H CA 0.822 56.939 56.048 0.115 0.000 1.408 219 H CB 0.280 30.114 29.762 0.119 0.000 1.406 219 H HN -0.073 nan 8.280 nan 0.000 0.576 220 V N 6.289 125.974 119.914 -0.382 0.000 2.445 220 V HA 0.448 4.569 4.120 0.000 0.000 0.283 220 V C 0.629 176.362 176.094 -0.601 0.000 1.014 220 V CA 0.177 62.389 62.300 -0.148 0.000 0.852 220 V CB 1.155 33.167 31.823 0.315 0.000 1.021 220 V HN 1.046 nan 8.190 nan 0.000 0.435 221 G N 2.012 110.382 108.800 -0.716 0.000 3.262 221 G HA2 0.515 4.475 3.960 0.000 0.000 0.229 221 G HA3 0.515 4.475 3.960 0.000 0.000 0.229 221 G C 1.014 175.548 174.900 -0.609 0.000 1.280 221 G CA 0.240 44.937 45.100 -0.671 0.000 0.951 221 G HN 0.795 nan 8.290 nan 0.000 0.589 222 V N -0.311 119.193 119.914 -0.682 0.000 3.026 222 V HA -0.073 4.047 4.120 0.000 0.000 0.265 222 V C 2.247 177.810 176.094 -0.885 0.000 1.121 222 V CA 2.379 64.067 62.300 -1.020 0.000 1.142 222 V CB -0.728 30.306 31.823 -1.314 0.000 0.730 222 V HN 0.733 nan 8.190 nan 0.000 0.503 223 E N 2.728 122.531 120.200 -0.661 0.000 2.267 223 E HA -0.249 4.102 4.350 0.000 0.000 0.197 223 E C 2.003 178.199 176.600 -0.673 0.000 0.998 223 E CA 2.125 58.098 56.400 -0.712 0.000 0.830 223 E CB -0.666 28.269 29.700 -1.275 0.000 0.751 223 E HN 0.888 nan 8.360 nan 0.000 0.491 224 I N -1.508 118.617 120.570 -0.743 0.000 3.226 224 I HA 0.132 4.302 4.170 0.000 0.000 0.277 224 I C 0.916 176.540 176.117 -0.822 0.000 1.243 224 I CA -0.257 60.499 61.300 -0.907 0.000 1.459 224 I CB -0.123 37.231 38.000 -1.077 0.000 1.093 224 I HN -0.169 nan 8.210 nan 0.000 0.453 225 L N 2.420 123.197 121.223 -0.743 0.000 2.455 225 L HA 0.309 4.649 4.340 0.000 0.000 0.272 225 L C 0.290 176.996 176.870 -0.274 0.000 1.174 225 L CA 0.602 55.021 54.840 -0.702 0.000 0.869 225 L CB 0.410 41.688 42.059 -1.301 0.000 1.130 225 L HN 0.301 nan 8.230 nan 0.000 0.474 226 T N 2.225 116.782 114.554 0.005 0.000 2.722 226 T HA 0.238 4.588 4.350 0.000 0.000 0.314 226 T C -2.347 172.583 174.700 0.384 0.000 1.675 226 T CA -0.723 61.514 62.100 0.227 0.000 1.003 226 T CB 1.478 70.432 68.868 0.144 0.000 1.602 226 T HN 0.181 nan 8.240 nan 0.000 0.496 227 P HA 0.119 nan 4.420 nan 0.000 0.216 227 P C -0.283 177.142 177.300 0.208 0.000 1.153 227 P CA 0.797 64.042 63.100 0.242 0.000 0.858 227 P CB 0.167 31.966 31.700 0.166 0.000 0.789 228 L N -1.410 119.934 121.223 0.201 0.000 2.543 228 L HA 0.504 4.844 4.340 0.000 0.000 0.265 228 L C -1.520 175.458 176.870 0.179 0.000 0.945 228 L CA -1.188 53.730 54.840 0.130 0.000 0.869 228 L CB 1.021 43.138 42.059 0.096 0.000 1.294 228 L HN -0.139 nan 8.230 nan 0.000 0.405 229 F N 2.350 122.325 119.950 0.042 0.000 2.599 229 F HA 1.027 5.554 4.527 0.000 0.000 0.311 229 F C -0.095 175.678 175.800 -0.045 0.000 1.076 229 F CA -0.533 57.452 58.000 -0.025 0.000 0.937 229 F CB 1.655 40.592 39.000 -0.106 0.000 1.282 229 F HN 0.633 nan 8.300 nan 0.000 0.460 230 G N 0.227 109.105 108.800 0.131 0.000 2.630 230 G HA2 0.615 4.575 3.960 0.000 0.000 0.296 230 G HA3 0.615 4.575 3.960 0.000 0.000 0.296 230 G C -1.801 173.233 174.900 0.222 0.000 1.285 230 G CA -1.100 44.012 45.100 0.020 0.000 0.958 230 G HN 0.767 nan 8.290 nan 0.000 0.479 231 T N 1.033 115.736 114.554 0.249 0.000 2.841 231 T HA 0.430 4.780 4.350 0.000 0.000 0.283 231 T C 0.196 175.004 174.700 0.181 0.000 1.000 231 T CA -0.350 61.814 62.100 0.108 0.000 0.977 231 T CB 1.340 70.217 68.868 0.016 0.000 0.979 231 T HN 0.333 nan 8.240 nan 0.000 0.446 232 L N 3.798 125.043 121.223 0.036 0.000 2.462 232 L HA 0.143 4.484 4.340 0.000 0.000 0.272 232 L C 1.106 178.099 176.870 0.205 0.000 1.166 232 L CA -0.521 54.348 54.840 0.048 0.000 0.880 232 L CB 0.078 42.115 42.059 -0.038 0.000 1.142 232 L HN 0.617 nan 8.230 nan 0.000 0.473 233 H N 7.263 126.447 119.070 0.190 0.000 3.004 233 H HA 0.028 4.585 4.556 0.000 0.000 0.316 233 H C -1.582 173.954 175.328 0.346 0.000 1.014 233 H CA -1.538 54.682 56.048 0.286 0.000 1.454 233 H CB 1.407 31.445 29.762 0.460 0.000 1.472 233 H HN 0.405 nan 8.280 nan 0.000 0.571 234 P HA -0.094 nan 4.420 nan 0.000 0.223 234 P C 0.877 178.398 177.300 0.369 0.000 1.144 234 P CA 0.828 64.159 63.100 0.385 0.000 0.783 234 P CB 0.453 32.090 31.700 -0.105 0.000 0.771 235 S N -1.657 114.277 115.700 0.389 0.000 2.524 235 S HA 0.181 4.651 4.470 0.000 0.000 0.216 235 S C 0.786 175.045 174.600 -0.569 0.000 0.987 235 S CA 0.238 58.318 58.200 -0.200 0.000 0.909 235 S CB -0.350 62.563 63.200 -0.478 0.000 0.781 235 S HN 0.146 nan 8.310 nan 0.000 0.521 236 F N -0.133 119.872 119.950 0.092 0.000 2.772 236 F HA 0.271 4.798 4.527 0.000 0.000 0.316 236 F C 1.231 177.148 175.800 0.194 0.000 1.114 236 F CA -1.244 56.790 58.000 0.056 0.000 1.191 236 F CB -0.463 38.493 39.000 -0.074 0.000 1.065 236 F HN 0.236 nan 8.300 nan 0.000 0.534 237 Y N -0.675 119.842 120.300 0.363 0.000 2.403 237 Y HA 0.158 4.708 4.550 0.000 0.000 0.291 237 Y C 1.765 177.880 175.900 0.358 0.000 1.143 237 Y CA 1.184 59.498 58.100 0.358 0.000 1.257 237 Y CB -0.949 37.708 38.460 0.329 0.000 0.984 237 Y HN 0.010 nan 8.280 nan 0.000 0.550 238 G N -0.179 108.497 108.800 -0.208 0.000 3.277 238 G HA2 0.223 4.183 3.960 0.000 0.000 0.243 238 G HA3 0.223 4.183 3.960 0.000 0.000 0.243 238 G C -0.146 174.766 174.900 0.019 0.000 1.107 238 G CA -0.135 44.918 45.100 -0.078 0.000 0.771 238 G HN 0.269 nan 8.290 nan 0.000 0.544 239 S N 0.337 116.115 115.700 0.130 0.000 2.652 239 S HA 0.540 5.010 4.470 0.000 0.000 0.270 239 S C 0.598 175.207 174.600 0.016 0.000 1.243 239 S CA -0.493 57.776 58.200 0.115 0.000 0.999 239 S CB 1.472 64.826 63.200 0.258 0.000 0.973 239 S HN 0.474 nan 8.310 nan 0.000 0.544 240 S N 0.836 116.441 115.700 -0.158 0.000 2.610 240 S HA 0.245 4.715 4.470 0.000 0.000 0.273 240 S C 1.211 175.336 174.600 -0.791 0.000 1.274 240 S CA -0.858 57.152 58.200 -0.316 0.000 1.023 240 S CB 0.689 63.772 63.200 -0.196 0.000 0.962 240 S HN 0.800 nan 8.310 nan 0.000 0.523 241 R N 1.490 121.442 120.500 -0.912 0.000 2.117 241 R HA -0.167 4.173 4.340 0.000 0.000 0.243 241 R C 1.697 177.561 176.300 -0.727 0.000 1.143 241 R CA 1.663 57.002 56.100 -1.268 0.000 0.968 241 R CB -0.816 29.193 30.300 -0.484 0.000 0.863 241 R HN 0.828 nan 8.270 nan 0.000 0.444 242 E N 1.561 121.529 120.200 -0.386 0.000 2.333 242 E HA -0.132 4.218 4.350 0.000 0.000 0.198 242 E C 1.615 178.107 176.600 -0.180 0.000 1.007 242 E CA 1.380 57.660 56.400 -0.200 0.000 0.845 242 E CB -0.067 29.562 29.700 -0.118 0.000 0.766 242 E HN 0.544 nan 8.360 nan 0.000 0.507 243 A N 0.998 123.674 122.820 -0.241 0.000 2.132 243 A HA 0.169 4.489 4.320 0.000 0.000 0.213 243 A C 0.937 178.507 177.584 -0.024 0.000 1.154 243 A CA -0.487 51.500 52.037 -0.082 0.000 0.753 243 A CB -0.512 18.477 19.000 -0.019 0.000 0.826 243 A HN 0.210 nan 8.150 nan 0.000 0.469 244 F N 1.386 121.119 119.950 -0.361 0.000 2.607 244 F HA 0.031 4.559 4.527 0.000 0.000 0.374 244 F C 1.478 176.788 175.800 -0.817 0.000 1.104 244 F CA 0.365 57.844 58.000 -0.869 0.000 1.296 244 F CB 0.707 39.021 39.000 -1.144 0.000 1.085 244 F HN 0.170 nan 8.300 nan 0.000 0.584 245 T N 1.185 115.144 114.554 -0.992 0.000 3.624 245 T HA 0.179 4.529 4.350 0.000 0.000 0.231 245 T C -0.120 174.611 174.700 0.052 0.000 0.865 245 T CA -0.343 61.524 62.100 -0.388 0.000 0.926 245 T CB -1.161 67.518 68.868 -0.315 0.000 1.189 245 T HN 0.353 nan 8.240 nan 0.000 0.640 246 Y N 0.808 121.185 120.300 0.127 0.000 2.385 246 Y HA 0.265 4.815 4.550 0.000 0.000 0.346 246 Y C 1.147 177.133 175.900 0.144 0.000 1.270 246 Y CA -1.340 56.884 58.100 0.207 0.000 1.472 246 Y CB 0.485 39.035 38.460 0.149 0.000 1.354 246 Y HN 0.233 nan 8.280 nan 0.000 0.611 247 E N 1.302 121.670 120.200 0.280 0.000 2.324 247 E HA 0.046 4.396 4.350 0.000 0.000 0.271 247 E C -0.075 176.671 176.600 0.244 0.000 1.028 247 E CA -0.129 56.373 56.400 0.169 0.000 0.890 247 E CB 0.559 30.300 29.700 0.067 0.000 1.004 247 E HN 0.378 nan 8.360 nan 0.000 0.431 248 R N 3.742 124.383 120.500 0.235 0.000 2.362 248 R HA 0.198 4.538 4.340 0.000 0.000 0.227 248 R C -0.057 176.413 176.300 0.284 0.000 0.905 248 R CA -0.018 56.279 56.100 0.328 0.000 1.067 248 R CB 0.036 30.459 30.300 0.205 0.000 1.078 248 R HN 0.396 nan 8.270 nan 0.000 0.516 249 R N 1.305 121.883 120.500 0.129 0.000 2.234 249 R HA 0.176 4.517 4.340 0.000 0.000 0.324 249 R C -1.725 174.378 176.300 -0.327 0.000 1.054 249 R CA -1.674 54.372 56.100 -0.090 0.000 0.912 249 R CB 0.890 31.161 30.300 -0.049 0.000 1.030 249 R HN -0.184 nan 8.270 nan 0.000 0.455 250 P HA -0.147 nan 4.420 nan 0.000 0.221 250 P C 0.420 177.531 177.300 -0.315 0.000 1.145 250 P CA 0.988 63.527 63.100 -0.934 0.000 0.795 250 P CB 0.379 31.627 31.700 -0.753 0.000 0.775 251 Q N -1.154 118.531 119.800 -0.192 0.000 2.436 251 Q HA 0.022 4.362 4.340 0.000 0.000 0.209 251 Q C 0.922 176.906 176.000 -0.026 0.000 0.965 251 Q CA 0.573 56.325 55.803 -0.085 0.000 0.910 251 Q CB -0.512 28.187 28.738 -0.065 0.000 0.980 251 Q HN 0.112 nan 8.270 nan 0.000 0.491 252 S N -0.427 115.270 115.700 -0.006 0.000 2.541 252 S HA 0.122 4.592 4.470 0.000 0.000 0.283 252 S C 0.780 175.435 174.600 0.092 0.000 1.196 252 S CA -0.663 57.567 58.200 0.051 0.000 1.062 252 S CB 0.915 64.142 63.200 0.044 0.000 1.009 252 S HN 0.075 nan 8.310 nan 0.000 0.502 253 Q N 2.543 122.409 119.800 0.110 0.000 2.291 253 Q HA 0.002 4.342 4.340 0.000 0.000 0.205 253 Q C 1.688 177.744 176.000 0.093 0.000 0.970 253 Q CA 1.249 57.126 55.803 0.124 0.000 0.876 253 Q CB -0.381 28.457 28.738 0.168 0.000 0.935 253 Q HN 0.789 nan 8.270 nan 0.000 0.455 254 A N -0.253 122.561 122.820 -0.010 0.000 2.307 254 A HA -0.007 4.313 4.320 0.000 0.000 0.218 254 A C 0.317 177.877 177.584 -0.041 0.000 1.228 254 A CA -0.486 51.464 52.037 -0.145 0.000 0.857 254 A CB -0.395 18.282 19.000 -0.538 0.000 0.897 254 A HN 0.272 nan 8.150 nan 0.000 0.495 255 Y N 0.857 121.114 120.300 -0.072 0.000 2.717 255 Y HA 0.329 4.879 4.550 0.000 0.000 0.330 255 Y C -0.365 175.499 175.900 -0.061 0.000 1.217 255 Y CA -0.125 57.949 58.100 -0.044 0.000 1.506 255 Y CB -0.018 38.429 38.460 -0.022 0.000 1.268 255 Y HN 0.214 nan 8.280 nan 0.000 0.561 256 I N 9.353 129.499 120.570 -0.705 0.000 2.534 256 I HA 0.273 4.443 4.170 0.000 0.000 0.286 256 I C -2.368 173.359 176.117 -0.649 0.000 1.094 256 I CA -2.189 58.684 61.300 -0.712 0.000 1.055 256 I CB 2.250 39.927 38.000 -0.538 0.000 1.225 256 I HN 0.504 nan 8.210 nan 0.000 0.435 257 P HA 0.125 nan 4.420 nan 0.000 0.272 257 P C -0.039 177.248 177.300 -0.022 0.000 1.240 257 P CA -0.319 62.651 63.100 -0.217 0.000 0.791 257 P CB 1.160 32.794 31.700 -0.111 0.000 0.978 258 K N 0.280 120.707 120.400 0.045 0.000 2.362 258 K HA -0.107 4.213 4.320 0.000 0.000 0.200 258 K C 0.880 177.487 176.600 0.012 0.000 1.046 258 K CA 1.406 57.717 56.287 0.040 0.000 0.952 258 K CB -0.245 32.272 32.500 0.028 0.000 0.753 258 K HN 0.561 nan 8.250 nan 0.000 0.466 259 D N 0.061 120.464 120.400 0.006 0.000 2.342 259 D HA 0.026 4.666 4.640 0.000 0.000 0.221 259 D C -0.074 176.224 176.300 -0.002 0.000 1.101 259 D CA 0.070 54.067 54.000 -0.004 0.000 0.837 259 D CB 0.090 40.888 40.800 -0.004 0.000 0.938 259 D HN 0.074 nan 8.370 nan 0.000 0.508 260 E N -0.440 119.767 120.200 0.011 0.000 2.336 260 E HA 0.641 4.992 4.350 0.000 0.000 0.267 260 E C -0.421 176.254 176.600 0.126 0.000 0.906 260 E CA -1.209 55.198 56.400 0.012 0.000 0.781 260 E CB 2.245 31.902 29.700 -0.071 0.000 1.261 260 E HN 0.181 nan 8.360 nan 0.000 0.436 261 G N 1.686 110.559 108.800 0.122 0.000 2.931 261 G HA2 -0.092 3.868 3.960 0.000 0.000 0.675 261 G HA3 -0.092 3.868 3.960 0.000 0.000 0.675 261 G C -0.544 174.503 174.900 0.245 0.000 1.339 261 G CA -0.680 44.604 45.100 0.306 0.000 0.866 261 G HN 0.517 nan 8.290 nan 0.000 0.616 262 D N 0.322 120.835 120.400 0.189 0.000 2.468 262 D HA 0.270 4.910 4.640 0.000 0.000 0.243 262 D C 0.751 176.819 176.300 -0.386 0.000 0.994 262 D CA 1.343 55.268 54.000 -0.124 0.000 0.932 262 D CB 0.278 41.100 40.800 0.036 0.000 1.078 262 D HN 0.351 nan 8.370 nan 0.000 0.473 263 F N -1.384 118.682 119.950 0.193 0.000 2.692 263 F HA 0.346 4.873 4.527 0.000 0.000 0.320 263 F C -0.919 174.469 175.800 -0.687 0.000 1.123 263 F CA -1.346 56.526 58.000 -0.215 0.000 0.961 263 F CB 1.458 40.189 39.000 -0.449 0.000 1.383 263 F HN -0.289 nan 8.300 nan 0.000 0.483 264 Y N 1.729 121.458 120.300 -0.953 0.000 2.417 264 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 264 Y C -1.321 174.360 175.900 -0.365 0.000 0.961 264 Y CA -1.239 56.354 58.100 -0.844 0.000 1.215 264 Y CB 0.163 37.810 38.460 -1.356 0.000 1.120 264 Y HN 0.371 nan 8.280 nan 0.000 0.499 265 Y N 5.740 125.817 120.300 -0.372 0.000 2.299 265 Y HA 0.315 4.865 4.550 0.000 0.000 0.326 265 Y C 0.385 176.153 175.900 -0.220 0.000 1.164 265 Y CA -0.725 57.278 58.100 -0.162 0.000 1.234 265 Y CB 1.014 39.428 38.460 -0.077 0.000 1.219 265 Y HN 0.572 nan 8.280 nan 0.000 0.497 266 M N 1.940 121.641 119.600 0.168 0.000 2.233 266 M HA 0.357 4.838 4.480 0.000 0.000 0.355 266 M C 1.149 177.553 176.300 0.172 0.000 1.191 266 M CA 0.087 55.479 55.300 0.153 0.000 1.101 266 M CB 1.054 33.672 32.600 0.031 0.000 1.592 266 M HN 0.947 nan 8.290 nan 0.000 0.461 267 G N 2.447 111.335 108.800 0.147 0.000 2.559 267 G HA2 -0.042 3.919 3.960 0.000 0.000 0.216 267 G HA3 -0.042 3.919 3.960 0.000 0.000 0.216 267 G C 0.976 176.067 174.900 0.319 0.000 1.126 267 G CA 0.717 45.935 45.100 0.196 0.000 0.778 267 G HN 0.871 nan 8.290 nan 0.000 0.543 268 A N -0.491 122.480 122.820 0.252 0.000 2.206 268 A HA 0.478 4.798 4.320 0.000 0.000 0.211 268 A C 0.380 178.188 177.584 0.374 0.000 1.158 268 A CA 0.042 52.223 52.037 0.240 0.000 0.761 268 A CB -0.185 18.888 19.000 0.122 0.000 0.801 268 A HN 0.447 nan 8.150 nan 0.000 0.473 269 F N 0.363 120.469 119.950 0.261 0.000 3.152 269 F HA 0.463 4.990 4.527 0.000 0.000 0.367 269 F C -1.381 174.592 175.800 0.287 0.000 1.272 269 F CA -1.563 56.585 58.000 0.247 0.000 1.172 269 F CB 0.812 40.011 39.000 0.331 0.000 1.552 269 F HN 0.180 nan 8.300 nan 0.000 0.616 270 F N 3.178 123.359 119.950 0.384 0.000 2.685 270 F HA 1.031 5.558 4.527 0.000 0.000 0.315 270 F C -0.447 175.019 175.800 -0.558 0.000 1.126 270 F CA -0.612 57.266 58.000 -0.202 0.000 0.950 270 F CB 1.608 40.482 39.000 -0.211 0.000 1.360 270 F HN 0.534 nan 8.300 nan 0.000 0.469 271 G N -0.896 107.199 108.800 -1.175 0.000 2.335 271 G HA2 0.675 4.635 3.960 0.000 0.000 0.291 271 G HA3 0.675 4.635 3.960 0.000 0.000 0.291 271 G C -0.793 173.730 174.900 -0.629 0.000 1.261 271 G CA 0.099 44.693 45.100 -0.842 0.000 0.871 271 G HN 2.205 nan 8.290 nan 0.000 0.491 272 G N -1.285 107.490 108.800 -0.041 0.000 2.356 272 G HA2 0.584 4.545 3.960 0.000 0.000 0.266 272 G HA3 0.584 4.545 3.960 0.000 0.000 0.266 272 G C 0.146 175.231 174.900 0.309 0.000 1.312 272 G CA 0.769 46.007 45.100 0.230 0.000 0.922 272 G HN 2.209 nan 8.290 nan 0.000 0.480 273 S N -0.570 115.257 115.700 0.212 0.000 2.584 273 S HA 0.400 4.870 4.470 0.000 0.000 0.270 273 S C 1.624 176.210 174.600 -0.024 0.000 1.346 273 S CA 0.276 58.462 58.200 -0.024 0.000 1.018 273 S CB 1.481 64.633 63.200 -0.079 0.000 0.899 273 S HN 1.420 nan 8.310 nan 0.000 0.542 274 V N 1.843 121.713 119.914 -0.073 0.000 2.332 274 V HA -0.233 3.887 4.120 0.000 0.000 0.248 274 V C 2.931 179.016 176.094 -0.014 0.000 1.055 274 V CA 2.394 64.669 62.300 -0.041 0.000 1.038 274 V CB -1.323 30.489 31.823 -0.018 0.000 0.651 274 V HN 1.018 nan 8.190 nan 0.000 0.450 275 Q N -0.382 119.409 119.800 -0.015 0.000 2.061 275 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 275 Q C 2.312 178.313 176.000 0.001 0.000 0.984 275 Q CA 1.917 57.719 55.803 -0.001 0.000 0.846 275 Q CB -0.063 28.674 28.738 -0.001 0.000 0.902 275 Q HN 0.597 nan 8.270 nan 0.000 0.421 276 E N -0.346 119.859 120.200 0.009 0.000 2.106 276 E HA -0.113 4.237 4.350 0.000 0.000 0.192 276 E C 2.115 178.702 176.600 -0.022 0.000 0.984 276 E CA 0.914 57.324 56.400 0.017 0.000 0.806 276 E CB -0.076 29.655 29.700 0.051 0.000 0.750 276 E HN 0.256 nan 8.360 nan 0.000 0.458 277 V N 1.370 121.272 119.914 -0.019 0.000 2.427 277 V HA -0.227 3.893 4.120 0.000 0.000 0.248 277 V C 2.336 178.402 176.094 -0.048 0.000 1.051 277 V CA 1.547 63.833 62.300 -0.023 0.000 1.048 277 V CB -0.432 31.382 31.823 -0.015 0.000 0.666 277 V HN 0.237 nan 8.190 nan 0.000 0.456 278 Q N -0.511 119.271 119.800 -0.029 0.000 2.172 278 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 278 Q C 2.488 178.446 176.000 -0.070 0.000 0.964 278 Q CA 1.137 56.927 55.803 -0.022 0.000 0.855 278 Q CB -0.129 28.620 28.738 0.018 0.000 0.918 278 Q HN 0.569 nan 8.270 nan 0.000 0.444 279 R N 0.392 120.844 120.500 -0.081 0.000 2.081 279 R HA -0.108 4.232 4.340 0.000 0.000 0.235 279 R C 2.343 178.472 176.300 -0.284 0.000 1.131 279 R CA 0.995 57.035 56.100 -0.101 0.000 0.960 279 R CB -0.306 29.977 30.300 -0.027 0.000 0.856 279 R HN 0.245 nan 8.270 nan 0.000 0.436 280 L N 0.779 121.720 121.223 -0.471 0.000 2.005 280 L HA -0.179 4.162 4.340 0.000 0.000 0.207 280 L C 2.448 178.945 176.870 -0.621 0.000 1.072 280 L CA 2.077 56.304 54.840 -1.021 0.000 0.744 280 L CB -0.534 41.004 42.059 -0.868 0.000 0.895 280 L HN 0.320 nan 8.230 nan 0.000 0.433 281 T N -2.712 111.649 114.554 -0.322 0.000 2.833 281 T HA -0.269 4.081 4.350 0.000 0.000 0.269 281 T C 1.997 176.618 174.700 -0.132 0.000 1.054 281 T CA 1.375 63.358 62.100 -0.195 0.000 1.135 281 T CB -0.484 68.335 68.868 -0.081 0.000 0.869 281 T HN 0.391 nan 8.240 nan 0.000 0.466 282 R N 1.286 121.717 120.500 -0.115 0.000 2.066 282 R HA 0.075 4.416 4.340 0.000 0.000 0.232 282 R C 2.771 179.031 176.300 -0.067 0.000 1.131 282 R CA 1.337 57.410 56.100 -0.045 0.000 0.955 282 R CB -0.787 29.488 30.300 -0.042 0.000 0.851 282 R HN 0.477 nan 8.270 nan 0.000 0.432 283 A N 0.410 123.150 122.820 -0.134 0.000 1.877 283 A HA -0.187 4.134 4.320 0.000 0.000 0.216 283 A C 2.477 180.015 177.584 -0.077 0.000 1.186 283 A CA 1.637 53.627 52.037 -0.077 0.000 0.620 283 A CB -0.957 18.024 19.000 -0.031 0.000 0.822 283 A HN 0.602 nan 8.150 nan 0.000 0.443 284 C N -1.651 117.555 119.300 -0.157 0.000 2.440 284 C HA -0.074 4.386 4.460 0.000 0.000 0.278 284 C C 2.586 177.489 174.990 -0.145 0.000 1.295 284 C CA 1.021 59.949 59.018 -0.151 0.000 1.738 284 C CB -1.649 25.974 27.740 -0.196 0.000 1.987 284 C HN 0.790 nan 8.230 nan 0.000 0.492 285 H N 0.480 119.432 119.070 -0.198 0.000 2.321 285 H HA -0.179 4.377 4.556 0.000 0.000 0.300 285 H C 2.285 177.527 175.328 -0.143 0.000 1.087 285 H CA 1.572 57.518 56.048 -0.169 0.000 1.319 285 H CB -0.041 29.644 29.762 -0.128 0.000 1.379 285 H HN 0.562 nan 8.280 nan 0.000 0.501 286 Q N -0.001 119.705 119.800 -0.157 0.000 2.119 286 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 286 Q C 2.547 178.477 176.000 -0.117 0.000 0.972 286 Q CA 0.958 56.644 55.803 -0.196 0.000 0.847 286 Q CB 0.017 28.678 28.738 -0.129 0.000 0.903 286 Q HN 0.521 nan 8.270 nan 0.000 0.433 287 A N 0.787 123.556 122.820 -0.085 0.000 1.930 287 A HA -0.152 4.169 4.320 0.000 0.000 0.217 287 A C 2.036 179.566 177.584 -0.090 0.000 1.175 287 A CA 1.228 53.248 52.037 -0.029 0.000 0.627 287 A CB -0.407 18.642 19.000 0.081 0.000 0.815 287 A HN 0.275 nan 8.150 nan 0.000 0.443 288 M N -1.208 118.226 119.600 -0.277 0.000 2.254 288 M HA -0.064 4.416 4.480 0.000 0.000 0.265 288 M C 2.277 178.534 176.300 -0.070 0.000 1.066 288 M CA 1.293 56.443 55.300 -0.250 0.000 1.123 288 M CB -0.439 31.972 32.600 -0.315 0.000 1.388 288 M HN 0.408 nan 8.290 nan 0.000 0.425 289 M N -0.490 119.066 119.600 -0.074 0.000 2.175 289 M HA -0.146 4.334 4.480 0.000 0.000 0.264 289 M C 2.160 178.439 176.300 -0.037 0.000 1.063 289 M CA 1.139 56.404 55.300 -0.059 0.000 1.119 289 M CB -0.476 32.048 32.600 -0.126 0.000 1.377 289 M HN 0.107 nan 8.290 nan 0.000 0.415 290 V N 0.509 120.404 119.914 -0.032 0.000 2.295 290 V HA -0.271 3.849 4.120 0.000 0.000 0.246 290 V C 1.746 177.850 176.094 0.017 0.000 1.049 290 V CA 1.961 64.257 62.300 -0.007 0.000 1.024 290 V CB -0.716 31.111 31.823 0.005 0.000 0.648 290 V HN 0.372 nan 8.190 nan 0.000 0.447 291 D N -0.516 119.910 120.400 0.044 0.000 2.097 291 D HA -0.211 4.430 4.640 0.000 0.000 0.195 291 D C 2.202 178.526 176.300 0.040 0.000 0.989 291 D CA 1.565 55.604 54.000 0.065 0.000 0.827 291 D CB -0.280 40.599 40.800 0.132 0.000 0.966 291 D HN 0.521 nan 8.370 nan 0.000 0.456 292 Q N 0.099 119.917 119.800 0.029 0.000 2.096 292 Q HA -0.178 4.163 4.340 0.000 0.000 0.204 292 Q C 1.970 177.975 176.000 0.008 0.000 0.982 292 Q CA 1.745 57.559 55.803 0.018 0.000 0.850 292 Q CB -0.106 28.637 28.738 0.009 0.000 0.901 292 Q HN 0.235 nan 8.270 nan 0.000 0.422 293 A N 0.663 123.484 122.820 0.002 0.000 1.972 293 A HA -0.158 4.162 4.320 0.000 0.000 0.219 293 A C 1.388 178.972 177.584 -0.000 0.000 1.169 293 A CA 1.550 53.585 52.037 -0.003 0.000 0.635 293 A CB -0.497 18.498 19.000 -0.009 0.000 0.810 293 A HN 0.581 nan 8.150 nan 0.000 0.446 294 N N -0.769 117.934 118.700 0.005 0.000 2.383 294 N HA 0.276 5.016 4.740 0.000 0.000 0.192 294 N C 0.686 176.199 175.510 0.004 0.000 1.141 294 N CA 0.248 53.301 53.050 0.004 0.000 0.851 294 N CB 0.133 38.624 38.487 0.007 0.000 0.976 294 N HN 0.561 nan 8.380 nan 0.000 0.465 295 G N 1.984 110.788 108.800 0.007 0.000 2.295 295 G HA2 -0.271 3.690 3.960 0.000 0.000 0.287 295 G HA3 -0.271 3.690 3.960 0.000 0.000 0.287 295 G C -0.261 174.645 174.900 0.010 0.000 1.055 295 G CA 0.229 45.333 45.100 0.006 0.000 0.922 295 G HN 0.412 nan 8.290 nan 0.000 0.503 296 I N -1.261 119.322 120.570 0.021 0.000 2.802 296 I HA 0.715 4.885 4.170 0.000 0.000 0.298 296 I C -1.288 174.860 176.117 0.052 0.000 1.176 296 I CA -1.340 59.975 61.300 0.026 0.000 1.025 296 I CB 2.176 40.187 38.000 0.019 0.000 1.243 296 I HN 0.089 nan 8.210 nan 0.000 0.424 297 E N 5.661 125.893 120.200 0.053 0.000 2.218 297 E HA 0.648 4.998 4.350 0.000 0.000 0.263 297 E C -0.806 175.830 176.600 0.059 0.000 0.879 297 E CA -0.529 55.930 56.400 0.098 0.000 0.762 297 E CB 1.881 31.651 29.700 0.116 0.000 1.166 297 E HN 0.710 nan 8.360 nan 0.000 0.415 298 A N 3.851 126.724 122.820 0.087 0.000 2.565 298 A HA 0.010 4.330 4.320 0.000 0.000 0.237 298 A C 1.505 178.984 177.584 -0.174 0.000 1.053 298 A CA 0.484 52.504 52.037 -0.029 0.000 0.755 298 A CB 0.389 19.337 19.000 -0.087 0.000 0.980 298 A HN 0.881 nan 8.150 nan 0.000 0.506 299 V N 2.287 122.076 119.914 -0.208 0.000 2.317 299 V HA -0.232 3.888 4.120 0.000 0.000 0.251 299 V C 1.139 176.730 176.094 -0.839 0.000 1.065 299 V CA 2.361 64.396 62.300 -0.442 0.000 1.049 299 V CB -0.364 31.280 31.823 -0.298 0.000 0.651 299 V HN 0.882 nan 8.190 nan 0.000 0.450 300 W N -0.239 120.908 121.300 -0.255 0.000 2.570 300 W HA 0.404 5.064 4.660 0.000 0.000 0.410 300 W C 1.136 177.544 176.519 -0.186 0.000 0.889 300 W CA -0.162 57.030 57.345 -0.254 0.000 2.386 300 W CB -0.002 29.471 29.460 0.021 0.000 1.228 300 W HN 0.439 nan 8.180 nan 0.000 0.692 301 H N -0.809 118.380 119.070 0.198 0.000 1.452 301 H HA -0.327 4.229 4.556 0.000 0.000 0.090 301 H C 1.263 176.757 175.328 0.275 0.000 0.968 301 H CA 1.515 57.683 56.048 0.199 0.000 1.901 301 H CB -1.319 28.527 29.762 0.139 0.000 2.257 301 H HN 0.102 nan 8.280 nan 0.000 0.961 302 D N 1.408 122.023 120.400 0.358 0.000 2.149 302 D HA -0.157 4.483 4.640 0.000 0.000 0.194 302 D C 1.966 178.366 176.300 0.167 0.000 1.001 302 D CA 1.709 55.836 54.000 0.211 0.000 0.849 302 D CB -0.444 40.407 40.800 0.085 0.000 0.939 302 D HN 0.562 nan 8.370 nan 0.000 0.449 303 E N 0.622 120.934 120.200 0.188 0.000 2.110 303 E HA -0.137 4.214 4.350 0.000 0.000 0.193 303 E C 2.010 178.663 176.600 0.087 0.000 0.988 303 E CA 0.910 57.381 56.400 0.118 0.000 0.804 303 E CB 0.200 30.009 29.700 0.181 0.000 0.745 303 E HN 0.020 nan 8.360 nan 0.000 0.458 304 S N -0.337 115.452 115.700 0.147 0.000 2.368 304 S HA -0.160 4.311 4.470 0.000 0.000 0.225 304 S C 1.610 176.158 174.600 -0.086 0.000 1.030 304 S CA 1.422 59.655 58.200 0.054 0.000 0.999 304 S CB -0.380 62.810 63.200 -0.016 0.000 0.844 304 S HN 0.460 nan 8.310 nan 0.000 0.459 305 H N 0.681 119.771 119.070 0.034 0.000 2.389 305 H HA 0.066 4.622 4.556 0.000 0.000 0.299 305 H C 2.055 177.358 175.328 -0.042 0.000 1.081 305 H CA 1.146 57.193 56.048 -0.001 0.000 1.345 305 H CB -0.302 29.453 29.762 -0.011 0.000 1.393 305 H HN 0.177 nan 8.280 nan 0.000 0.520 306 L N 0.720 121.945 121.223 0.003 0.000 2.042 306 L HA -0.185 4.155 4.340 0.000 0.000 0.210 306 L C 1.723 178.554 176.870 -0.066 0.000 1.076 306 L CA 1.709 56.468 54.840 -0.135 0.000 0.749 306 L CB -0.554 41.350 42.059 -0.258 0.000 0.893 306 L HN 0.261 nan 8.230 nan 0.000 0.432 307 N N -0.194 118.481 118.700 -0.042 0.000 2.166 307 N HA -0.215 4.525 4.740 0.000 0.000 0.186 307 N C 1.844 177.309 175.510 -0.076 0.000 1.019 307 N CA 1.305 54.353 53.050 -0.004 0.000 0.856 307 N CB -0.065 38.409 38.487 -0.022 0.000 0.993 307 N HN 0.291 nan 8.380 nan 0.000 0.426 308 K N 0.731 121.076 120.400 -0.093 0.000 2.057 308 K HA -0.129 4.191 4.320 0.000 0.000 0.206 308 K C 1.977 178.568 176.600 -0.015 0.000 1.050 308 K CA 1.003 57.227 56.287 -0.106 0.000 0.935 308 K CB -0.730 31.730 32.500 -0.066 0.000 0.715 308 K HN 0.159 nan 8.250 nan 0.000 0.439 309 Y N 0.709 120.970 120.300 -0.064 0.000 2.145 309 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 309 Y C 1.571 177.470 175.900 -0.002 0.000 1.145 309 Y CA 1.837 59.926 58.100 -0.019 0.000 1.148 309 Y CB -0.065 38.310 38.460 -0.141 0.000 0.981 309 Y HN 0.004 nan 8.280 nan 0.000 0.507 310 L N -0.376 120.844 121.223 -0.006 0.000 2.362 310 L HA -0.147 4.194 4.340 0.000 0.000 0.219 310 L C 2.139 178.939 176.870 -0.117 0.000 1.134 310 L CA 0.455 55.214 54.840 -0.135 0.000 0.807 310 L CB -0.449 41.376 42.059 -0.390 0.000 0.927 310 L HN 0.337 nan 8.230 nan 0.000 0.447 311 L N -0.333 120.834 121.223 -0.093 0.000 2.095 311 L HA -0.062 4.279 4.340 0.000 0.000 0.204 311 L C 2.547 179.266 176.870 -0.252 0.000 1.080 311 L CA 1.602 56.362 54.840 -0.134 0.000 0.759 311 L CB -0.396 41.566 42.059 -0.162 0.000 0.914 311 L HN 0.054 nan 8.230 nan 0.000 0.439 312 R N -0.808 119.525 120.500 -0.279 0.000 2.246 312 R HA 0.136 4.476 4.340 0.000 0.000 0.199 312 R C -0.086 175.798 176.300 -0.692 0.000 0.984 312 R CA 0.364 56.204 56.100 -0.432 0.000 1.015 312 R CB -0.688 29.365 30.300 -0.413 0.000 0.930 312 R HN 0.499 nan 8.270 nan 0.000 0.475 313 H N 0.583 119.351 119.070 -0.503 0.000 2.854 313 H HA 0.248 4.804 4.556 0.000 0.000 0.275 313 H C -0.539 174.547 175.328 -0.403 0.000 1.198 313 H CA -0.722 55.033 56.048 -0.489 0.000 1.489 313 H CB 0.831 30.148 29.762 -0.743 0.000 1.519 313 H HN -0.351 nan 8.280 nan 0.000 0.503 314 K N 3.868 124.034 120.400 -0.389 0.000 2.472 314 K HA 0.076 4.396 4.320 0.000 0.000 0.280 314 K C -2.318 174.188 176.600 -0.156 0.000 1.028 314 K CA -1.428 54.521 56.287 -0.563 0.000 1.045 314 K CB 0.175 31.866 32.500 -1.347 0.000 0.902 314 K HN 0.463 nan 8.250 nan 0.000 0.478 315 P HA 0.022 nan 4.420 nan 0.000 0.271 315 P C 0.472 178.005 177.300 0.388 0.000 1.218 315 P CA -0.107 63.113 63.100 0.200 0.000 0.780 315 P CB 0.437 32.235 31.700 0.163 0.000 0.901 316 T N -1.038 113.682 114.554 0.277 0.000 3.113 316 T HA 0.122 4.473 4.350 0.000 0.000 0.256 316 T C 0.558 175.386 174.700 0.213 0.000 1.131 316 T CA 0.566 62.827 62.100 0.268 0.000 1.074 316 T CB -0.052 68.935 68.868 0.199 0.000 0.944 316 T HN 0.387 nan 8.240 nan 0.000 0.516 317 K N 0.124 120.646 120.400 0.204 0.000 2.562 317 K HA 0.610 4.931 4.320 0.000 0.000 0.267 317 K C -1.995 174.662 176.600 0.094 0.000 0.938 317 K CA -0.793 55.543 56.287 0.082 0.000 0.840 317 K CB 3.137 35.616 32.500 -0.036 0.000 1.390 317 K HN -0.101 nan 8.250 nan 0.000 0.428 318 V N 3.395 123.295 119.914 -0.023 0.000 2.588 318 V HA 0.424 4.544 4.120 0.000 0.000 0.304 318 V C -0.498 175.432 176.094 -0.273 0.000 1.042 318 V CA -0.937 61.334 62.300 -0.048 0.000 0.877 318 V CB 1.657 33.439 31.823 -0.070 0.000 0.996 318 V HN 0.560 nan 8.190 nan 0.000 0.425 319 L N 3.940 124.956 121.223 -0.346 0.000 2.312 319 L HA 0.501 4.841 4.340 0.000 0.000 0.281 319 L C 0.943 177.533 176.870 -0.466 0.000 1.070 319 L CA -0.133 54.354 54.840 -0.589 0.000 0.805 319 L CB 1.724 43.254 42.059 -0.882 0.000 1.174 319 L HN 0.847 nan 8.230 nan 0.000 0.434 320 S N 2.400 117.745 115.700 -0.593 0.000 2.617 320 S HA 0.237 4.707 4.470 0.000 0.000 0.259 320 S C -1.945 172.423 174.600 -0.388 0.000 1.301 320 S CA -1.047 56.624 58.200 -0.881 0.000 0.984 320 S CB 0.650 62.690 63.200 -1.933 0.000 0.954 320 S HN 0.442 nan 8.310 nan 0.000 0.572 321 P HA 0.008 nan 4.420 nan 0.000 0.231 321 P C 0.736 178.025 177.300 -0.019 0.000 1.158 321 P CA 0.789 63.867 63.100 -0.037 0.000 0.763 321 P CB -0.114 31.596 31.700 0.017 0.000 0.805 322 E N -1.469 118.620 120.200 -0.185 0.000 2.160 322 E HA -0.197 4.153 4.350 0.000 0.000 0.195 322 E C 0.879 177.359 176.600 -0.200 0.000 0.991 322 E CA 1.099 57.349 56.400 -0.249 0.000 0.810 322 E CB -0.487 29.039 29.700 -0.289 0.000 0.742 322 E HN 0.453 nan 8.360 nan 0.000 0.466 323 Y N -0.624 119.673 120.300 -0.004 0.000 2.490 323 Y HA 0.185 4.735 4.550 0.000 0.000 0.281 323 Y C 0.284 176.418 175.900 0.389 0.000 1.174 323 Y CA 0.149 58.353 58.100 0.174 0.000 1.295 323 Y CB 0.651 39.094 38.460 -0.029 0.000 1.062 323 Y HN -0.058 nan 8.280 nan 0.000 0.522 324 L N -0.018 121.419 121.223 0.357 0.000 2.588 324 L HA 0.219 4.560 4.340 0.000 0.000 0.256 324 L C -1.432 175.579 176.870 0.235 0.000 1.083 324 L CA -0.690 54.320 54.840 0.284 0.000 0.909 324 L CB 0.530 42.757 42.059 0.279 0.000 1.121 324 L HN 0.145 nan 8.230 nan 0.000 0.470 325 W N 2.956 124.194 121.300 -0.103 0.000 2.820 325 W HA 0.541 5.201 4.660 0.000 0.000 0.350 325 W C -1.094 175.335 176.519 -0.150 0.000 1.116 325 W CA -0.528 56.743 57.345 -0.123 0.000 1.146 325 W CB 2.290 31.651 29.460 -0.166 0.000 1.433 325 W HN 0.363 nan 8.180 nan 0.000 0.561 326 D N 2.623 122.573 120.400 -0.749 0.000 2.330 326 D HA 0.052 4.692 4.640 0.000 0.000 0.249 326 D C 0.568 176.583 176.300 -0.474 0.000 1.306 326 D CA -0.129 53.590 54.000 -0.470 0.000 0.956 326 D CB 1.430 41.977 40.800 -0.422 0.000 1.261 326 D HN 0.518 nan 8.370 nan 0.000 0.544 327 Q N 2.239 121.984 119.800 -0.092 0.000 2.170 327 Q HA -0.177 4.163 4.340 0.000 0.000 0.203 327 Q C 1.577 177.604 176.000 0.045 0.000 0.976 327 Q CA 1.299 57.169 55.803 0.112 0.000 0.858 327 Q CB 0.329 29.156 28.738 0.148 0.000 0.907 327 Q HN 0.579 nan 8.270 nan 0.000 0.433 328 Q N -0.058 119.731 119.800 -0.019 0.000 2.050 328 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 328 Q C 2.045 178.027 176.000 -0.030 0.000 0.980 328 Q CA 1.402 57.200 55.803 -0.009 0.000 0.840 328 Q CB -0.022 28.702 28.738 -0.023 0.000 0.898 328 Q HN 0.458 nan 8.270 nan 0.000 0.424 329 L N -0.174 120.992 121.223 -0.096 0.000 2.179 329 L HA 0.014 4.355 4.340 0.000 0.000 0.208 329 L C 1.519 178.319 176.870 -0.117 0.000 1.096 329 L CA 1.361 56.133 54.840 -0.114 0.000 0.779 329 L CB 0.195 42.154 42.059 -0.165 0.000 0.922 329 L HN 0.231 nan 8.230 nan 0.000 0.443 330 L N -1.399 119.724 121.223 -0.166 0.000 2.858 330 L HA 0.475 4.815 4.340 0.000 0.000 0.251 330 L C 1.222 178.251 176.870 0.266 0.000 1.149 330 L CA 0.109 54.910 54.840 -0.065 0.000 0.955 330 L CB -0.169 41.596 42.059 -0.489 0.000 1.289 330 L HN 0.359 nan 8.230 nan 0.000 0.542 331 G N 0.718 109.681 108.800 0.272 0.000 2.528 331 G HA2 -0.334 3.627 3.960 0.000 0.000 0.262 331 G HA3 -0.334 3.627 3.960 0.000 0.000 0.262 331 G C -1.083 174.171 174.900 0.591 0.000 1.200 331 G CA 0.141 45.462 45.100 0.369 0.000 0.951 331 G HN 0.184 nan 8.290 nan 0.000 0.566 332 W N 3.177 124.622 121.300 0.243 0.000 2.409 332 W HA 0.529 5.189 4.660 0.000 0.000 0.285 332 W C -2.017 174.524 176.519 0.037 0.000 1.030 332 W CA -1.867 55.539 57.345 0.101 0.000 1.330 332 W CB 0.008 29.492 29.460 0.041 0.000 1.236 332 W HN 0.711 nan 8.180 nan 0.000 0.341 333 P HA 0.243 nan 4.420 nan 0.000 0.271 333 P C 0.687 178.083 177.300 0.160 0.000 1.218 333 P CA 0.112 63.350 63.100 0.231 0.000 0.780 333 P CB 1.317 33.169 31.700 0.252 0.000 0.901 334 A N 2.506 125.362 122.820 0.060 0.000 1.978 334 A HA -0.151 4.169 4.320 0.000 0.000 0.220 334 A C 2.098 179.686 177.584 0.007 0.000 1.170 334 A CA 1.726 53.758 52.037 -0.007 0.000 0.636 334 A CB -1.378 17.604 19.000 -0.030 0.000 0.810 334 A HN 0.443 nan 8.150 nan 0.000 0.448 335 V N -0.277 119.649 119.914 0.020 0.000 2.828 335 V HA -0.035 4.085 4.120 0.000 0.000 0.260 335 V C 0.671 176.774 176.094 0.015 0.000 1.101 335 V CA 1.116 63.397 62.300 -0.032 0.000 1.123 335 V CB -0.416 31.401 31.823 -0.011 0.000 0.704 335 V HN 0.447 nan 8.190 nan 0.000 0.493 336 L N 0.919 122.172 121.223 0.049 0.000 2.272 336 L HA 0.414 4.755 4.340 0.000 0.000 0.284 336 L C 1.343 178.346 176.870 0.221 0.000 1.045 336 L CA -0.206 54.663 54.840 0.048 0.000 0.842 336 L CB 0.941 42.836 42.059 -0.272 0.000 1.224 336 L HN 0.119 nan 8.230 nan 0.000 0.430 337 R N 1.474 122.065 120.500 0.152 0.000 2.193 337 R HA 0.087 4.427 4.340 0.000 0.000 0.213 337 R C -0.065 176.366 176.300 0.218 0.000 1.055 337 R CA 0.753 56.946 56.100 0.154 0.000 0.995 337 R CB 0.220 30.557 30.300 0.063 0.000 0.893 337 R HN 0.499 nan 8.270 nan 0.000 0.459 338 K N 0.518 120.990 120.400 0.119 0.000 2.527 338 K HA 0.396 4.716 4.320 0.000 0.000 0.260 338 K C -1.258 175.204 176.600 -0.230 0.000 0.937 338 K CA -0.595 55.704 56.287 0.019 0.000 0.826 338 K CB 2.550 35.041 32.500 -0.015 0.000 1.359 338 K HN -0.123 nan 8.250 nan 0.000 0.434 339 L N 3.708 124.704 121.223 -0.378 0.000 2.318 339 L HA 0.438 4.779 4.340 0.000 0.000 0.277 339 L C 0.877 177.579 176.870 -0.280 0.000 1.008 339 L CA -0.456 54.097 54.840 -0.478 0.000 0.846 339 L CB 1.114 42.724 42.059 -0.749 0.000 1.220 339 L HN 0.554 nan 8.230 nan 0.000 0.423 340 R N 2.493 122.858 120.500 -0.225 0.000 2.105 340 R HA 0.192 4.532 4.340 0.000 0.000 0.214 340 R C -0.024 176.294 176.300 0.030 0.000 1.091 340 R CA 0.739 56.752 56.100 -0.145 0.000 1.007 340 R CB 0.496 30.623 30.300 -0.288 0.000 0.912 340 R HN 0.325 nan 8.270 nan 0.000 0.450 341 F N 2.096 121.944 119.950 -0.171 0.000 2.579 341 F HA 0.304 4.831 4.527 0.000 0.000 0.325 341 F C -0.756 174.954 175.800 -0.151 0.000 1.162 341 F CA -0.793 57.050 58.000 -0.262 0.000 0.946 341 F CB 1.766 40.628 39.000 -0.231 0.000 1.211 341 F HN -0.089 nan 8.300 nan 0.000 0.447 342 T N 2.314 116.648 114.554 -0.366 0.000 2.916 342 T HA 0.806 5.156 4.350 0.000 0.000 0.292 342 T C -0.359 174.095 174.700 -0.409 0.000 1.064 342 T CA -0.932 60.985 62.100 -0.304 0.000 1.011 342 T CB 1.710 70.495 68.868 -0.138 0.000 1.152 342 T HN 0.741 nan 8.240 nan 0.000 0.510 343 A N 1.304 123.939 122.820 -0.308 0.000 2.425 343 A HA 0.592 4.912 4.320 0.000 0.000 0.249 343 A C 0.117 177.579 177.584 -0.203 0.000 1.084 343 A CA -0.598 51.266 52.037 -0.288 0.000 0.781 343 A CB -0.039 18.817 19.000 -0.239 0.000 1.019 343 A HN 0.857 nan 8.150 nan 0.000 0.490 344 V N 5.886 125.679 119.914 -0.202 0.000 2.383 344 V HA 0.285 4.405 4.120 0.000 0.000 0.275 344 V C -1.251 174.810 176.094 -0.054 0.000 1.036 344 V CA -1.021 61.226 62.300 -0.089 0.000 0.889 344 V CB 0.725 32.539 31.823 -0.015 0.000 0.985 344 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 63.104 63.100 0.006 0.000 0.800 345 P CB 0.000 31.707 31.700 0.012 0.000 0.726