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 1zj1_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 -0.004 0.000 1.383 62 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 63 M N 8.141 127.357 119.600 -0.640 0.000 2.072 63 M HA 0.451 4.931 4.480 0.000 0.000 0.331 63 M C -0.932 174.880 176.300 -0.814 0.000 1.004 63 M CA -0.879 54.096 55.300 -0.542 0.000 0.952 63 M CB 0.919 33.340 32.600 -0.298 0.000 1.511 63 M HN 0.524 nan 8.290 nan 0.000 0.422 64 V N 3.486 123.012 119.914 -0.648 0.000 3.096 64 V HA 0.418 4.538 4.120 0.000 0.000 0.306 64 V C 0.594 176.544 176.094 -0.240 0.000 1.088 64 V CA -0.609 61.427 62.300 -0.440 0.000 1.129 64 V CB 0.155 31.883 31.823 -0.159 0.000 1.014 64 V HN 0.939 nan 8.190 nan 0.000 0.486 65 S N 3.491 119.112 115.700 -0.132 0.000 2.576 65 S HA 0.493 4.963 4.470 0.000 0.000 0.276 65 S C -0.183 174.392 174.600 -0.041 0.000 1.339 65 S CA -0.733 57.425 58.200 -0.070 0.000 1.039 65 S CB 0.309 63.496 63.200 -0.022 0.000 0.902 65 S HN 0.712 nan 8.310 nan 0.000 0.516 66 L N 3.003 124.211 121.223 -0.025 0.000 2.453 66 L HA 0.424 4.764 4.340 0.000 0.000 0.261 66 L C -1.348 175.532 176.870 0.016 0.000 1.179 66 L CA -1.729 53.110 54.840 -0.001 0.000 0.813 66 L CB 0.040 42.109 42.059 0.015 0.000 1.110 66 L HN 0.638 nan 8.230 nan 0.000 0.466 67 P HA 0.171 nan 4.420 nan 0.000 0.281 67 P C -1.058 176.266 177.300 0.040 0.000 1.281 67 P CA -0.908 62.208 63.100 0.028 0.000 0.811 67 P CB 0.678 32.394 31.700 0.026 0.000 1.154 68 R N 0.901 121.419 120.500 0.029 0.000 2.570 68 R HA 0.270 4.610 4.340 0.000 0.000 0.277 68 R C -0.545 175.780 176.300 0.042 0.000 1.039 68 R CA 0.438 56.553 56.100 0.025 0.000 1.065 68 R CB -0.099 30.205 30.300 0.006 0.000 0.964 68 R HN 0.455 nan 8.270 nan 0.000 0.428 69 M N 4.069 123.701 119.600 0.053 0.000 2.446 69 M HA 0.293 4.773 4.480 0.000 0.000 0.294 69 M C -1.347 174.937 176.300 -0.028 0.000 1.158 69 M CA -1.073 54.291 55.300 0.106 0.000 0.899 69 M CB 2.726 35.502 32.600 0.295 0.000 1.687 69 M HN 0.281 nan 8.290 nan 0.000 0.455 70 V N 3.782 123.693 119.914 -0.005 0.000 2.357 70 V HA 0.607 4.727 4.120 0.000 0.000 0.284 70 V C -1.259 174.823 176.094 -0.021 0.000 1.018 70 V CA -0.461 61.765 62.300 -0.124 0.000 0.841 70 V CB 0.611 32.399 31.823 -0.059 0.000 0.991 70 V HN 0.810 nan 8.190 nan 0.000 0.437 71 Y N 3.480 123.780 120.300 -0.001 0.000 2.638 71 Y HA 0.825 5.375 4.550 -0.000 0.000 0.335 71 Y C -2.955 172.942 175.900 -0.005 0.000 1.155 71 Y CA -3.380 54.718 58.100 -0.003 0.000 1.046 71 Y CB 0.113 38.573 38.460 0.000 0.000 1.303 71 Y HN 0.410 nan 8.280 nan 0.000 0.460 72 P HA 0.068 nan 4.420 nan 0.000 0.264 72 P C -0.873 176.531 177.300 0.173 0.000 1.193 72 P CA -0.180 62.992 63.100 0.120 0.000 0.763 72 P CB 0.622 32.377 31.700 0.091 0.000 0.810 73 Q N 4.564 124.405 119.800 0.070 0.000 2.311 73 Q HA 0.116 4.456 4.340 0.000 0.000 0.272 73 Q C -1.845 174.208 176.000 0.088 0.000 1.012 73 Q CA -1.564 54.284 55.803 0.075 0.000 0.891 73 Q CB 0.291 29.039 28.738 0.017 0.000 1.201 73 Q HN 0.342 nan 8.270 nan 0.000 0.391 74 P HA 0.123 nan 4.420 nan 0.000 0.271 74 P C -1.235 176.091 177.300 0.043 0.000 1.216 74 P CA -0.171 62.971 63.100 0.069 0.000 0.776 74 P CB 0.738 32.482 31.700 0.073 0.000 0.881 75 K N 1.965 122.382 120.400 0.028 0.000 2.316 75 K HA 0.213 4.533 4.320 0.000 0.000 0.267 75 K C 1.024 177.633 176.600 0.014 0.000 1.025 75 K CA -0.482 55.816 56.287 0.018 0.000 0.896 75 K CB 0.485 32.991 32.500 0.010 0.000 1.124 75 K HN 0.053 nan 8.250 nan 0.000 0.451 76 V N 3.927 123.850 119.914 0.016 0.000 2.380 76 V HA -0.237 3.883 4.120 0.000 0.000 0.251 76 V C 1.418 177.518 176.094 0.009 0.000 1.063 76 V CA 1.671 63.979 62.300 0.014 0.000 1.055 76 V CB -0.460 31.372 31.823 0.014 0.000 0.657 76 V HN 0.654 nan 8.190 nan 0.000 0.455 77 L N -0.522 120.705 121.223 0.006 0.000 2.685 77 L HA 0.188 4.528 4.340 0.000 0.000 0.233 77 L C 0.217 177.086 176.870 -0.001 0.000 1.173 77 L CA 0.187 55.029 54.840 0.002 0.000 0.961 77 L CB -0.140 41.920 42.059 0.002 0.000 1.217 77 L HN 0.208 nan 8.230 nan 0.000 0.478 78 T N 1.905 116.458 114.554 -0.001 0.000 2.892 78 T HA 0.308 4.658 4.350 0.000 0.000 0.311 78 T C -2.295 172.400 174.700 -0.009 0.000 1.033 78 T CA -1.034 61.062 62.100 -0.007 0.000 0.991 78 T CB 1.670 70.534 68.868 -0.007 0.000 0.981 78 T HN -0.035 nan 8.240 nan 0.000 0.457 79 P HA 0.057 nan 4.420 nan 0.000 0.267 79 P C 1.158 178.444 177.300 -0.025 0.000 1.200 79 P CA -0.319 62.771 63.100 -0.017 0.000 0.772 79 P CB 0.750 32.435 31.700 -0.024 0.000 0.855 80 C N 4.231 123.518 119.300 -0.022 0.000 2.418 80 C HA -0.043 4.417 4.460 0.000 0.000 0.280 80 C C 1.031 175.988 174.990 -0.054 0.000 1.223 80 C CA 0.817 59.819 59.018 -0.027 0.000 1.736 80 C CB -0.773 26.963 27.740 -0.008 0.000 2.056 80 C HN 0.513 nan 8.230 nan 0.000 0.459 81 R N 0.104 120.558 120.500 -0.077 0.000 2.628 81 R HA 0.319 4.659 4.340 0.000 0.000 0.288 81 R C 0.055 176.283 176.300 -0.119 0.000 0.980 81 R CA -0.373 55.651 56.100 -0.127 0.000 0.891 81 R CB 1.183 31.349 30.300 -0.222 0.000 1.188 81 R HN 0.497 nan 8.270 nan 0.000 0.450 82 K N 0.529 120.862 120.400 -0.112 0.000 2.358 82 K HA 0.022 4.342 4.320 0.000 0.000 0.200 82 K C 0.357 176.896 176.600 -0.102 0.000 1.030 82 K CA 0.294 56.529 56.287 -0.087 0.000 1.097 82 K CB 0.653 33.116 32.500 -0.061 0.000 0.862 82 K HN 0.497 nan 8.250 nan 0.000 0.534 83 D N 0.583 120.892 120.400 -0.153 0.000 2.367 83 D HA -0.030 4.610 4.640 0.000 0.000 0.207 83 D C 0.720 176.885 176.300 -0.224 0.000 1.034 83 D CA 0.120 54.024 54.000 -0.160 0.000 0.861 83 D CB 0.196 40.899 40.800 -0.161 0.000 0.943 83 D HN 0.008 nan 8.370 nan 0.000 0.515 84 V N -2.503 117.215 119.914 -0.326 0.000 3.159 84 V HA 0.533 4.653 4.120 0.000 0.000 0.308 84 V C -0.886 175.074 176.094 -0.223 0.000 1.190 84 V CA -1.522 60.536 62.300 -0.402 0.000 1.037 84 V CB 2.098 33.241 31.823 -1.133 0.000 1.060 84 V HN -0.021 nan 8.190 nan 0.000 0.437 85 L N 3.225 124.431 121.223 -0.028 0.000 2.361 85 L HA 0.552 4.892 4.340 0.000 0.000 0.278 85 L C 0.875 177.850 176.870 0.174 0.000 1.113 85 L CA 0.746 55.640 54.840 0.090 0.000 0.849 85 L CB 1.470 43.641 42.059 0.186 0.000 1.155 85 L HN 0.905 nan 8.230 nan 0.000 0.452 86 V N 3.490 123.472 119.914 0.113 0.000 3.578 86 V HA 0.394 4.514 4.120 0.000 0.000 0.290 86 V C 0.194 176.358 176.094 0.117 0.000 1.376 86 V CA 0.207 62.618 62.300 0.185 0.000 1.083 86 V CB 0.272 32.168 31.823 0.121 0.000 0.911 86 V HN 0.489 nan 8.190 nan 0.000 0.433 87 V N 1.258 121.208 119.914 0.060 0.000 2.851 87 V HA 0.660 4.780 4.120 0.000 0.000 0.307 87 V C 0.157 176.204 176.094 -0.078 0.000 1.129 87 V CA 0.477 62.767 62.300 -0.017 0.000 0.932 87 V CB 2.426 34.240 31.823 -0.015 0.000 1.024 87 V HN 0.664 nan 8.190 nan 0.000 0.426 88 T N 3.682 118.084 114.554 -0.253 0.000 2.816 88 T HA 0.463 4.813 4.350 0.000 0.000 0.282 88 T C -1.954 172.495 174.700 -0.418 0.000 0.993 88 T CA -1.283 60.531 62.100 -0.478 0.000 0.994 88 T CB 1.261 69.337 68.868 -1.319 0.000 1.025 88 T HN 0.516 nan 8.240 nan 0.000 0.529 89 P HA 0.068 nan 4.420 nan 0.000 0.225 89 P C 0.302 177.670 177.300 0.112 0.000 1.148 89 P CA 0.653 63.742 63.100 -0.019 0.000 0.779 89 P CB -0.162 31.613 31.700 0.124 0.000 0.780 90 W N -1.797 119.565 121.300 0.102 0.000 3.067 90 W HA 0.504 5.164 4.660 -0.000 0.000 0.417 90 W C -0.362 176.207 176.519 0.084 0.000 1.029 90 W CA -0.579 56.815 57.345 0.081 0.000 1.992 90 W CB -0.971 28.536 29.460 0.079 0.000 1.122 90 W HN -0.330 nan 8.180 nan 0.000 0.681 91 L N 0.670 121.858 121.223 -0.058 0.000 3.717 91 L HA -0.250 4.090 4.340 0.000 0.000 0.411 91 L C 0.475 177.324 176.870 -0.035 0.000 1.233 91 L CA 0.612 55.433 54.840 -0.032 0.000 0.917 91 L CB -2.143 39.949 42.059 0.054 0.000 1.902 91 L HN 0.414 nan 8.230 nan 0.000 0.894 92 A N -0.431 122.274 122.820 -0.191 0.000 2.276 92 A HA 0.787 5.107 4.320 0.000 0.000 0.316 92 A C -2.206 175.330 177.584 -0.081 0.000 1.229 92 A CA -1.453 50.549 52.037 -0.058 0.000 0.851 92 A CB 0.731 19.755 19.000 0.041 0.000 1.165 92 A HN 0.012 nan 8.150 nan 0.000 0.513 93 P HA 0.223 nan 4.420 nan 0.000 0.268 93 P C -0.771 176.507 177.300 -0.037 0.000 1.205 93 P CA 0.309 63.402 63.100 -0.011 0.000 0.771 93 P CB 0.469 32.170 31.700 0.002 0.000 0.858 94 I N 2.553 123.123 120.570 0.000 0.000 2.330 94 I HA 0.162 4.332 4.170 0.000 0.000 0.289 94 I C -0.213 175.887 176.117 -0.030 0.000 1.001 94 I CA -1.043 60.222 61.300 -0.059 0.000 1.193 94 I CB 1.438 39.464 38.000 0.043 0.000 1.345 94 I HN -0.032 nan 8.210 nan 0.000 0.461 95 V N 6.328 126.114 119.914 -0.213 0.000 2.397 95 V HA 0.094 4.214 4.120 0.000 0.000 0.262 95 V C -0.602 175.446 176.094 -0.077 0.000 1.047 95 V CA -0.060 62.172 62.300 -0.112 0.000 1.003 95 V CB -0.687 30.948 31.823 -0.314 0.000 1.037 95 V HN 0.571 nan 8.190 nan 0.000 0.480 96 W N 1.949 123.365 121.300 0.195 0.000 2.864 96 W HA 0.578 5.238 4.660 0.000 0.000 0.343 96 W C 0.119 176.737 176.519 0.166 0.000 1.109 96 W CA -1.026 56.413 57.345 0.157 0.000 1.192 96 W CB 1.134 30.622 29.460 0.047 0.000 1.426 96 W HN 0.427 nan 8.180 nan 0.000 0.529 97 E N 0.686 121.084 120.200 0.330 0.000 2.415 97 E HA 0.373 4.724 4.350 0.000 0.000 0.263 97 E C 1.020 177.590 176.600 -0.051 0.000 0.995 97 E CA 1.898 58.323 56.400 0.042 0.000 0.915 97 E CB 0.423 30.138 29.700 0.026 0.000 0.951 97 E HN 0.686 nan 8.360 nan 0.000 0.449 98 G N 2.835 111.473 108.800 -0.270 0.000 2.213 98 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 98 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 98 G C 0.982 175.799 174.900 -0.139 0.000 0.992 98 G CA 0.717 45.702 45.100 -0.191 0.000 0.632 98 G HN 0.827 nan 8.290 nan 0.000 0.511 99 T N -1.191 113.324 114.554 -0.064 0.000 3.067 99 T HA 0.538 4.888 4.350 0.000 0.000 0.257 99 T C 0.728 175.501 174.700 0.122 0.000 1.105 99 T CA 1.024 63.173 62.100 0.082 0.000 1.104 99 T CB -0.173 68.839 68.868 0.240 0.000 0.925 99 T HN 1.354 nan 8.240 nan 0.000 0.498 100 F N 0.082 120.036 119.950 0.007 0.000 2.588 100 F HA 0.683 5.210 4.527 0.000 0.000 0.314 100 F C -0.791 174.977 175.800 -0.054 0.000 1.069 100 F CA -2.031 55.954 58.000 -0.024 0.000 0.931 100 F CB 1.165 40.154 39.000 -0.018 0.000 1.260 100 F HN -0.098 nan 8.300 nan 0.000 0.465 101 N N 2.842 121.591 118.700 0.082 0.000 2.485 101 N HA 0.267 5.007 4.740 0.000 0.000 0.243 101 N C 0.592 176.160 175.510 0.097 0.000 0.987 101 N CA -0.540 52.490 53.050 -0.033 0.000 0.940 101 N CB 0.920 39.302 38.487 -0.175 0.000 1.122 101 N HN 0.832 nan 8.380 nan 0.000 0.509 102 I N 3.277 123.937 120.570 0.151 0.000 2.567 102 I HA -0.190 3.981 4.170 0.000 0.000 0.257 102 I C 1.139 177.305 176.117 0.081 0.000 1.184 102 I CA 1.367 62.774 61.300 0.178 0.000 1.451 102 I CB -0.108 37.951 38.000 0.099 0.000 1.089 102 I HN 0.664 nan 8.210 nan 0.000 0.441 103 D N 0.300 120.715 120.400 0.026 0.000 2.117 103 D HA -0.133 4.508 4.640 0.000 0.000 0.198 103 D C 2.331 178.641 176.300 0.016 0.000 0.982 103 D CA 1.551 55.564 54.000 0.022 0.000 0.828 103 D CB -0.133 40.674 40.800 0.010 0.000 0.967 103 D HN 0.385 nan 8.370 nan 0.000 0.464 104 I N 0.680 121.223 120.570 -0.045 0.000 2.202 104 I HA -0.219 3.951 4.170 0.000 0.000 0.242 104 I C 2.452 178.588 176.117 0.032 0.000 1.091 104 I CA 0.699 61.967 61.300 -0.054 0.000 1.368 104 I CB -0.207 37.692 38.000 -0.168 0.000 1.058 104 I HN -0.045 nan 8.210 nan 0.000 0.410 105 L N 0.416 121.684 121.223 0.076 0.000 2.046 105 L HA -0.213 4.127 4.340 0.000 0.000 0.208 105 L C 2.342 179.368 176.870 0.260 0.000 1.077 105 L CA 1.185 56.127 54.840 0.171 0.000 0.747 105 L CB -0.821 41.313 42.059 0.125 0.000 0.896 105 L HN 0.316 nan 8.230 nan 0.000 0.432 106 N N -0.173 118.644 118.700 0.196 0.000 2.104 106 N HA -0.182 4.558 4.740 0.000 0.000 0.190 106 N C 1.805 177.459 175.510 0.240 0.000 1.024 106 N CA 1.109 54.322 53.050 0.272 0.000 0.853 106 N CB -0.127 38.474 38.487 0.189 0.000 1.008 106 N HN 0.326 nan 8.380 nan 0.000 0.424 107 E N 1.248 121.528 120.200 0.133 0.000 2.031 107 E HA -0.161 4.189 4.350 0.000 0.000 0.193 107 E C 1.956 178.597 176.600 0.068 0.000 0.994 107 E CA 0.914 57.362 56.400 0.080 0.000 0.800 107 E CB -0.225 29.502 29.700 0.046 0.000 0.752 107 E HN 0.523 nan 8.360 nan 0.000 0.447 108 Q N -0.544 119.283 119.800 0.044 0.000 2.061 108 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 108 Q C 2.137 178.055 176.000 -0.136 0.000 0.984 108 Q CA 1.502 57.254 55.803 -0.086 0.000 0.846 108 Q CB -0.250 28.382 28.738 -0.178 0.000 0.902 108 Q HN 0.243 nan 8.270 nan 0.000 0.421 109 F N -0.016 119.956 119.950 0.038 0.000 2.293 109 F HA -0.048 4.479 4.527 0.000 0.000 0.297 109 F C 2.396 178.278 175.800 0.137 0.000 1.089 109 F CA 0.562 58.596 58.000 0.056 0.000 1.377 109 F CB 0.092 39.055 39.000 -0.062 0.000 1.051 109 F HN -0.083 nan 8.300 nan 0.000 0.511 110 R N 0.446 121.140 120.500 0.323 0.000 2.092 110 R HA -0.024 4.316 4.340 0.000 0.000 0.231 110 R C 2.187 178.543 176.300 0.092 0.000 1.119 110 R CA 0.871 57.078 56.100 0.178 0.000 0.970 110 R CB -1.102 29.227 30.300 0.049 0.000 0.864 110 R HN 0.335 nan 8.270 nan 0.000 0.440 111 L N 1.013 122.269 121.223 0.054 0.000 2.353 111 L HA -0.150 4.190 4.340 0.000 0.000 0.220 111 L C 1.684 178.558 176.870 0.008 0.000 1.133 111 L CA 1.012 55.859 54.840 0.010 0.000 0.798 111 L CB -0.180 41.861 42.059 -0.030 0.000 0.922 111 L HN 0.074 nan 8.230 nan 0.000 0.445 112 Q N -0.392 119.425 119.800 0.027 0.000 2.319 112 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 112 Q C -0.054 175.997 176.000 0.084 0.000 0.896 112 Q CA -0.018 55.805 55.803 0.033 0.000 0.942 112 Q CB 0.217 28.958 28.738 0.004 0.000 1.083 112 Q HN 0.386 nan 8.270 nan 0.000 0.510 113 N N 0.604 119.365 118.700 0.102 0.000 2.725 113 N HA -0.133 4.607 4.740 0.000 0.000 0.251 113 N C -1.009 174.588 175.510 0.145 0.000 1.031 113 N CA 0.990 54.104 53.050 0.107 0.000 0.720 113 N CB -1.678 36.852 38.487 0.073 0.000 0.930 113 N HN 0.084 nan 8.380 nan 0.000 0.543 114 T N 0.497 115.182 114.554 0.218 0.000 2.902 114 T HA 0.212 4.562 4.350 0.000 0.000 0.301 114 T C 0.714 175.536 174.700 0.203 0.000 1.012 114 T CA 0.235 62.491 62.100 0.260 0.000 1.151 114 T CB 0.599 69.702 68.868 0.391 0.000 0.946 114 T HN 0.116 nan 8.240 nan 0.000 0.542 115 T N 4.184 118.850 114.554 0.187 0.000 2.786 115 T HA 0.537 4.887 4.350 0.000 0.000 0.283 115 T C -0.151 174.653 174.700 0.173 0.000 0.992 115 T CA -0.534 61.656 62.100 0.150 0.000 0.954 115 T CB 0.484 69.437 68.868 0.142 0.000 0.934 115 T HN 0.303 nan 8.240 nan 0.000 0.440 116 I N 2.622 123.263 120.570 0.119 0.000 2.354 116 I HA 0.540 4.711 4.170 0.000 0.000 0.292 116 I C 0.876 177.093 176.117 0.166 0.000 0.989 116 I CA -0.306 61.074 61.300 0.134 0.000 1.188 116 I CB 1.542 39.539 38.000 -0.004 0.000 1.342 116 I HN 0.693 nan 8.210 nan 0.000 0.457 117 G N 5.807 114.724 108.800 0.195 0.000 2.348 117 G HA2 0.604 4.564 3.960 0.000 0.000 0.312 117 G HA3 0.604 4.564 3.960 0.000 0.000 0.312 117 G C -1.360 173.651 174.900 0.185 0.000 1.126 117 G CA -0.374 44.872 45.100 0.244 0.000 0.865 117 G HN 0.450 nan 8.290 nan 0.000 0.474 118 L N 2.743 124.079 121.223 0.188 0.000 2.343 118 L HA 0.637 4.977 4.340 0.000 0.000 0.278 118 L C 0.474 177.469 176.870 0.209 0.000 0.996 118 L CA -0.526 54.376 54.840 0.105 0.000 0.831 118 L CB 1.743 43.753 42.059 -0.082 0.000 1.232 118 L HN 0.615 nan 8.230 nan 0.000 0.413 119 T N 2.652 117.286 114.554 0.132 0.000 2.859 119 T HA 0.824 5.174 4.350 0.000 0.000 0.281 119 T C -0.366 174.415 174.700 0.134 0.000 1.005 119 T CA -0.423 61.795 62.100 0.197 0.000 1.025 119 T CB 1.534 70.525 68.868 0.206 0.000 0.977 119 T HN 0.857 nan 8.240 nan 0.000 0.458 120 V N -0.209 119.768 119.914 0.105 0.000 2.932 120 V HA 0.783 4.903 4.120 0.000 0.000 0.307 120 V C -1.585 174.517 176.094 0.014 0.000 1.147 120 V CA -1.395 60.913 62.300 0.013 0.000 0.951 120 V CB 1.431 33.078 31.823 -0.294 0.000 1.031 120 V HN 0.820 nan 8.190 nan 0.000 0.426 121 F N 2.696 122.646 119.950 -0.001 0.000 2.427 121 F HA 0.864 5.391 4.527 0.000 0.000 0.346 121 F C 0.667 176.446 175.800 -0.036 0.000 1.120 121 F CA -0.320 57.707 58.000 0.045 0.000 1.033 121 F CB 2.080 41.070 39.000 -0.016 0.000 1.126 121 F HN 0.914 nan 8.300 nan 0.000 0.462 122 A N 5.792 128.698 122.820 0.143 0.000 2.483 122 A HA 0.720 5.040 4.320 0.000 0.000 0.308 122 A C -0.982 176.715 177.584 0.188 0.000 1.291 122 A CA -0.467 51.654 52.037 0.140 0.000 0.774 122 A CB -0.058 18.998 19.000 0.093 0.000 1.134 122 A HN 0.506 nan 8.150 nan 0.000 0.471 123 I N 1.769 122.484 120.570 0.240 0.000 2.562 123 I HA 0.423 4.593 4.170 0.000 0.000 0.301 123 I C 0.804 177.074 176.117 0.254 0.000 1.003 123 I CA -0.358 61.076 61.300 0.223 0.000 1.127 123 I CB 1.230 39.349 38.000 0.198 0.000 1.304 123 I HN 0.918 nan 8.210 nan 0.000 0.446 124 K N 3.236 123.732 120.400 0.159 0.000 1.867 124 K HA -0.324 3.996 4.320 0.000 0.000 0.140 124 K C 1.285 177.938 176.600 0.087 0.000 1.408 124 K CA 2.039 58.391 56.287 0.108 0.000 0.461 124 K CB -0.874 31.685 32.500 0.099 0.000 0.594 124 K HN 0.792 nan 8.250 nan 0.000 0.888 125 K N 0.519 120.926 120.400 0.012 0.000 2.360 125 K HA -0.143 4.177 4.320 0.000 0.000 0.201 125 K C 1.797 178.401 176.600 0.006 0.000 1.046 125 K CA 2.090 58.346 56.287 -0.050 0.000 0.945 125 K CB -0.244 32.172 32.500 -0.140 0.000 0.750 125 K HN 0.392 nan 8.250 nan 0.000 0.464 126 Y N 1.760 122.183 120.300 0.205 0.000 2.574 126 Y HA -0.101 4.449 4.550 0.000 0.000 0.294 126 Y C 2.264 178.338 175.900 0.289 0.000 1.142 126 Y CA 0.650 58.951 58.100 0.334 0.000 1.314 126 Y CB -0.219 38.334 38.460 0.155 0.000 0.991 126 Y HN 0.064 nan 8.280 nan 0.000 0.555 127 V N -2.819 117.252 119.914 0.262 0.000 2.913 127 V HA -0.146 3.974 4.120 0.000 0.000 0.260 127 V C 2.182 178.341 176.094 0.109 0.000 1.098 127 V CA 1.376 63.772 62.300 0.159 0.000 1.121 127 V CB -1.273 30.604 31.823 0.091 0.000 0.714 127 V HN 0.268 nan 8.190 nan 0.000 0.487 128 A N -0.192 122.656 122.820 0.046 0.000 2.121 128 A HA 0.095 4.415 4.320 0.000 0.000 0.218 128 A C 1.772 179.240 177.584 -0.193 0.000 1.154 128 A CA 1.457 53.415 52.037 -0.133 0.000 0.679 128 A CB -0.801 18.021 19.000 -0.298 0.000 0.795 128 A HN 0.609 nan 8.150 nan 0.000 0.458 129 F N -0.744 119.249 119.950 0.072 0.000 2.776 129 F HA 0.203 4.730 4.527 -0.000 0.000 0.300 129 F C 1.723 177.591 175.800 0.113 0.000 1.116 129 F CA 0.064 58.121 58.000 0.095 0.000 1.375 129 F CB -0.206 38.866 39.000 0.120 0.000 1.109 129 F HN 0.084 nan 8.300 nan 0.000 0.585 130 L N 0.253 121.611 121.223 0.226 0.000 2.042 130 L HA -0.266 4.074 4.340 0.000 0.000 0.210 130 L C 2.622 179.599 176.870 0.178 0.000 1.076 130 L CA 1.567 56.512 54.840 0.175 0.000 0.749 130 L CB -0.521 41.589 42.059 0.086 0.000 0.893 130 L HN 0.106 nan 8.230 nan 0.000 0.432 131 K N 0.242 120.707 120.400 0.109 0.000 2.009 131 K HA -0.260 4.060 4.320 0.000 0.000 0.210 131 K C 2.148 178.813 176.600 0.107 0.000 1.049 131 K CA 1.754 58.086 56.287 0.074 0.000 0.929 131 K CB -0.210 32.310 32.500 0.034 0.000 0.714 131 K HN 0.068 nan 8.250 nan 0.000 0.440 132 L N 0.642 121.950 121.223 0.143 0.000 2.056 132 L HA -0.086 4.254 4.340 0.000 0.000 0.207 132 L C 2.041 179.044 176.870 0.223 0.000 1.078 132 L CA 1.501 56.438 54.840 0.160 0.000 0.749 132 L CB -0.657 41.501 42.059 0.166 0.000 0.901 132 L HN 0.274 nan 8.230 nan 0.000 0.433 133 F N -0.262 119.780 119.950 0.152 0.000 2.069 133 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 133 F C 2.064 177.967 175.800 0.172 0.000 1.113 133 F CA 2.094 60.216 58.000 0.203 0.000 1.214 133 F CB -0.324 38.778 39.000 0.169 0.000 0.978 133 F HN 0.034 nan 8.300 nan 0.000 0.474 134 L N -0.061 121.264 121.223 0.170 0.000 2.056 134 L HA -0.180 4.160 4.340 0.000 0.000 0.207 134 L C 2.407 179.207 176.870 -0.117 0.000 1.078 134 L CA 1.586 56.359 54.840 -0.111 0.000 0.749 134 L CB -0.829 41.137 42.059 -0.155 0.000 0.901 134 L HN 0.201 nan 8.230 nan 0.000 0.433 135 E N -0.194 119.993 120.200 -0.022 0.000 2.077 135 E HA -0.209 4.141 4.350 0.000 0.000 0.193 135 E C 2.163 178.762 176.600 -0.002 0.000 0.989 135 E CA 1.949 58.342 56.400 -0.011 0.000 0.800 135 E CB -0.093 29.619 29.700 0.021 0.000 0.746 135 E HN 0.596 nan 8.360 nan 0.000 0.452 136 T N -1.167 113.422 114.554 0.059 0.000 2.951 136 T HA 0.072 4.422 4.350 0.000 0.000 0.268 136 T C 2.038 176.762 174.700 0.041 0.000 1.073 136 T CA 0.767 62.956 62.100 0.149 0.000 1.134 136 T CB -0.031 69.028 68.868 0.317 0.000 0.884 136 T HN 0.133 nan 8.240 nan 0.000 0.479 137 A N 1.885 124.610 122.820 -0.159 0.000 1.930 137 A HA -0.057 4.263 4.320 0.000 0.000 0.217 137 A C 2.432 179.884 177.584 -0.220 0.000 1.175 137 A CA 1.208 52.904 52.037 -0.568 0.000 0.627 137 A CB -0.516 18.169 19.000 -0.525 0.000 0.815 137 A HN 0.398 nan 8.150 nan 0.000 0.443 138 E N 0.204 120.354 120.200 -0.083 0.000 2.153 138 E HA -0.147 4.203 4.350 0.000 0.000 0.194 138 E C 1.761 178.294 176.600 -0.112 0.000 0.988 138 E CA 1.167 57.547 56.400 -0.032 0.000 0.811 138 E CB -0.165 29.523 29.700 -0.020 0.000 0.746 138 E HN 0.671 nan 8.360 nan 0.000 0.466 139 K N -0.764 119.519 120.400 -0.195 0.000 2.262 139 K HA 0.014 4.334 4.320 0.000 0.000 0.200 139 K C 1.447 177.725 176.600 -0.537 0.000 1.049 139 K CA 0.603 56.666 56.287 -0.373 0.000 0.979 139 K CB 0.320 32.520 32.500 -0.499 0.000 0.773 139 K HN 0.179 nan 8.250 nan 0.000 0.474 140 H N -2.119 116.890 119.070 -0.102 0.000 3.457 140 H HA 0.098 4.654 4.556 0.000 0.000 0.255 140 H C -0.597 174.576 175.328 -0.259 0.000 1.082 140 H CA -0.298 55.682 56.048 -0.113 0.000 1.189 140 H CB 0.437 30.206 29.762 0.012 0.000 1.511 140 H HN -0.030 nan 8.280 nan 0.000 0.527 141 F N 3.612 123.264 119.950 -0.497 0.000 2.371 141 F HA 0.255 4.782 4.527 -0.000 0.000 0.363 141 F C 0.722 176.309 175.800 -0.355 0.000 1.122 141 F CA -0.689 56.962 58.000 -0.581 0.000 1.129 141 F CB 0.433 38.869 39.000 -0.940 0.000 1.173 141 F HN -0.044 nan 8.300 nan 0.000 0.489 142 M N 4.826 123.920 119.600 -0.843 0.000 2.333 142 M HA -0.189 4.291 4.480 0.000 0.000 0.199 142 M C -0.492 175.683 176.300 -0.208 0.000 0.376 142 M CA 0.340 55.267 55.300 -0.622 0.000 0.440 142 M CB -2.873 29.194 32.600 -0.889 0.000 1.506 142 M HN 0.160 nan 8.290 nan 0.000 0.889 143 V N 0.440 120.269 119.914 -0.143 0.000 2.540 143 V HA 0.362 4.482 4.120 0.000 0.000 0.297 143 V C 1.695 177.765 176.094 -0.040 0.000 1.024 143 V CA 1.556 63.814 62.300 -0.069 0.000 1.105 143 V CB 0.721 32.513 31.823 -0.052 0.000 0.938 143 V HN 0.945 nan 8.190 nan 0.000 0.482 144 G N 3.747 112.490 108.800 -0.094 0.000 2.232 144 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 144 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 144 G C -0.056 174.629 174.900 -0.358 0.000 0.996 144 G CA 0.112 45.087 45.100 -0.207 0.000 0.626 144 G HN 0.791 nan 8.290 nan 0.000 0.509 145 H N 0.033 119.043 119.070 -0.098 0.000 2.676 145 H HA 0.743 5.299 4.556 0.000 0.000 0.352 145 H C 0.591 175.867 175.328 -0.087 0.000 1.193 145 H CA -0.764 55.232 56.048 -0.088 0.000 1.243 145 H CB 0.698 30.379 29.762 -0.135 0.000 1.751 145 H HN 0.180 nan 8.280 nan 0.000 0.567 146 R N 1.000 121.547 120.500 0.077 0.000 2.401 146 R HA 0.331 4.671 4.340 0.000 0.000 0.299 146 R C -0.998 175.302 176.300 0.001 0.000 1.064 146 R CA -0.235 55.880 56.100 0.024 0.000 1.000 146 R CB 0.461 30.790 30.300 0.048 0.000 0.973 146 R HN 0.191 nan 8.270 nan 0.000 0.438 147 V N 3.077 122.954 119.914 -0.062 0.000 2.588 147 V HA 0.210 4.330 4.120 0.000 0.000 0.304 147 V C -0.765 175.230 176.094 -0.165 0.000 1.042 147 V CA -0.772 61.453 62.300 -0.126 0.000 0.877 147 V CB 1.829 33.499 31.823 -0.255 0.000 0.996 147 V HN 0.784 nan 8.190 nan 0.000 0.425 148 H N 3.766 122.698 119.070 -0.229 0.000 2.708 148 H HA 0.537 5.093 4.556 -0.000 0.000 0.320 148 H C -1.395 173.697 175.328 -0.393 0.000 0.991 148 H CA -0.579 55.291 56.048 -0.297 0.000 1.243 148 H CB 0.871 30.507 29.762 -0.210 0.000 1.446 148 H HN 0.628 nan 8.280 nan 0.000 0.502 149 Y N 3.906 124.198 120.300 -0.015 0.000 2.304 149 Y HA 0.143 4.693 4.550 0.000 0.000 0.328 149 Y C -0.649 175.105 175.900 -0.243 0.000 1.123 149 Y CA -0.316 57.755 58.100 -0.048 0.000 1.218 149 Y CB 0.680 39.137 38.460 -0.004 0.000 1.207 149 Y HN 0.572 nan 8.280 nan 0.000 0.495 150 Y N 1.642 122.029 120.300 0.146 0.000 2.376 150 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 150 Y C -0.754 174.977 175.900 -0.282 0.000 0.970 150 Y CA -1.075 56.953 58.100 -0.121 0.000 1.248 150 Y CB 1.208 39.605 38.460 -0.106 0.000 1.117 150 Y HN 0.242 nan 8.280 nan 0.000 0.476 151 V N 5.216 124.998 119.914 -0.219 0.000 2.333 151 V HA 0.269 4.389 4.120 0.000 0.000 0.274 151 V C -0.544 175.316 176.094 -0.390 0.000 1.028 151 V CA -0.769 61.396 62.300 -0.225 0.000 0.851 151 V CB -0.008 31.749 31.823 -0.111 0.000 1.000 151 V HN 0.472 nan 8.190 nan 0.000 0.456 152 F N 3.457 123.243 119.950 -0.273 0.000 2.404 152 F HA 0.613 5.140 4.527 0.000 0.000 0.358 152 F C 0.646 176.353 175.800 -0.154 0.000 1.120 152 F CA 0.107 57.914 58.000 -0.321 0.000 1.144 152 F CB 1.631 40.128 39.000 -0.838 0.000 1.133 152 F HN 0.462 nan 8.300 nan 0.000 0.495 153 T N 1.149 115.750 114.554 0.078 0.000 2.843 153 T HA 0.231 4.581 4.350 0.000 0.000 0.302 153 T C -0.019 174.735 174.700 0.090 0.000 1.232 153 T CA -0.730 61.424 62.100 0.090 0.000 1.009 153 T CB 1.286 70.184 68.868 0.050 0.000 1.254 153 T HN 0.612 nan 8.240 nan 0.000 0.504 154 D N 1.117 121.572 120.400 0.092 0.000 2.349 154 D HA 0.081 4.721 4.640 0.000 0.000 0.214 154 D C 0.218 176.551 176.300 0.055 0.000 1.063 154 D CA 0.141 54.186 54.000 0.076 0.000 0.847 154 D CB 0.329 41.178 40.800 0.082 0.000 0.933 154 D HN 0.586 nan 8.370 nan 0.000 0.513 155 Q N 0.432 120.262 119.800 0.050 0.000 3.122 155 Q HA 0.259 4.599 4.340 0.000 0.000 0.282 155 Q C -2.207 173.807 176.000 0.023 0.000 0.947 155 Q CA -1.589 54.235 55.803 0.035 0.000 0.812 155 Q CB 1.986 30.747 28.738 0.038 0.000 1.333 155 Q HN -0.046 nan 8.270 nan 0.000 0.430 156 P HA -0.253 nan 4.420 nan 0.000 0.216 156 P C 1.056 178.356 177.300 0.000 0.000 1.153 156 P CA 1.534 64.636 63.100 0.003 0.000 0.858 156 P CB 0.298 31.999 31.700 0.001 0.000 0.789 157 A N -0.733 122.089 122.820 0.003 0.000 2.172 157 A HA 0.092 4.413 4.320 0.000 0.000 0.216 157 A C 2.079 179.664 177.584 0.001 0.000 1.154 157 A CA 1.458 53.495 52.037 0.001 0.000 0.701 157 A CB -1.183 17.818 19.000 0.002 0.000 0.789 157 A HN 0.214 nan 8.150 nan 0.000 0.465 158 A N -0.682 122.141 122.820 0.006 0.000 2.238 158 A HA 0.419 4.739 4.320 0.000 0.000 0.210 158 A C 0.747 178.335 177.584 0.006 0.000 1.179 158 A CA 0.044 52.085 52.037 0.007 0.000 0.827 158 A CB -0.211 18.798 19.000 0.015 0.000 0.856 158 A HN 0.204 nan 8.150 nan 0.000 0.488 159 V N 3.682 123.597 119.914 0.001 0.000 2.529 159 V HA 0.129 4.249 4.120 0.000 0.000 0.292 159 V C -1.705 174.383 176.094 -0.009 0.000 1.028 159 V CA -1.180 61.117 62.300 -0.004 0.000 1.074 159 V CB 0.331 32.144 31.823 -0.017 0.000 0.958 159 V HN 0.430 nan 8.190 nan 0.000 0.481 160 P HA 0.185 nan 4.420 nan 0.000 0.271 160 P C -0.683 176.605 177.300 -0.022 0.000 1.218 160 P CA -0.507 62.586 63.100 -0.011 0.000 0.780 160 P CB 0.618 32.316 31.700 -0.004 0.000 0.901 161 R N 1.407 121.895 120.500 -0.020 0.000 2.429 161 R HA 0.343 4.683 4.340 0.000 0.000 0.302 161 R C -0.300 175.984 176.300 -0.027 0.000 1.268 161 R CA -0.554 55.531 56.100 -0.024 0.000 1.090 161 R CB -0.036 30.253 30.300 -0.018 0.000 1.102 161 R HN 0.255 nan 8.270 nan 0.000 0.522 162 V N 2.630 122.520 119.914 -0.041 0.000 2.439 162 V HA 0.140 4.260 4.120 0.000 0.000 0.282 162 V C 0.593 176.663 176.094 -0.040 0.000 1.039 162 V CA -0.581 61.692 62.300 -0.046 0.000 0.913 162 V CB 1.838 33.614 31.823 -0.078 0.000 0.983 162 V HN 0.645 nan 8.190 nan 0.000 0.460 163 T N 7.125 121.662 114.554 -0.029 0.000 2.779 163 T HA 0.453 4.803 4.350 0.000 0.000 0.296 163 T C -0.117 174.574 174.700 -0.014 0.000 0.938 163 T CA 0.032 62.120 62.100 -0.020 0.000 1.119 163 T CB -0.028 68.830 68.868 -0.016 0.000 0.891 163 T HN 0.338 nan 8.240 nan 0.000 0.526 164 L N 2.360 123.581 121.223 -0.002 0.000 2.331 164 L HA 0.651 4.991 4.340 0.000 0.000 0.275 164 L C 1.221 178.098 176.870 0.012 0.000 1.022 164 L CA -1.231 53.623 54.840 0.024 0.000 0.812 164 L CB 1.186 43.281 42.059 0.060 0.000 1.257 164 L HN 0.685 nan 8.230 nan 0.000 0.435 165 G N 0.014 108.823 108.800 0.015 0.000 2.634 165 G HA2 0.213 4.173 3.960 0.000 0.000 0.255 165 G HA3 0.213 4.173 3.960 0.000 0.000 0.255 165 G C -0.074 174.819 174.900 -0.011 0.000 1.205 165 G CA -0.233 44.863 45.100 -0.006 0.000 0.884 165 G HN 0.519 nan 8.290 nan 0.000 0.549 166 T N -1.073 113.469 114.554 -0.021 0.000 2.940 166 T HA 0.390 4.740 4.350 0.000 0.000 0.309 166 T C 1.614 176.295 174.700 -0.032 0.000 1.056 166 T CA 1.757 63.841 62.100 -0.026 0.000 1.137 166 T CB 0.008 68.861 68.868 -0.026 0.000 0.976 166 T HN 2.035 nan 8.240 nan 0.000 0.547 167 G N 3.795 112.573 108.800 -0.036 0.000 2.148 167 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 167 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 167 G C 0.055 174.922 174.900 -0.055 0.000 0.981 167 G CA 0.353 45.429 45.100 -0.041 0.000 0.670 167 G HN 0.859 nan 8.290 nan 0.000 0.528 168 R N 0.092 120.560 120.500 -0.053 0.000 2.621 168 R HA 0.637 4.977 4.340 0.000 0.000 0.292 168 R C 0.051 176.313 176.300 -0.062 0.000 0.969 168 R CA -0.671 55.391 56.100 -0.064 0.000 0.887 168 R CB 1.520 31.816 30.300 -0.007 0.000 1.180 168 R HN 0.571 nan 8.270 nan 0.000 0.450 169 Q N 2.511 122.230 119.800 -0.135 0.000 2.495 169 Q HA 0.656 4.996 4.340 0.000 0.000 0.287 169 Q C -1.511 174.438 176.000 -0.085 0.000 1.078 169 Q CA -1.112 54.585 55.803 -0.177 0.000 0.793 169 Q CB 2.533 31.033 28.738 -0.396 0.000 1.459 169 Q HN 0.516 nan 8.270 nan 0.000 0.422 170 L N 0.753 121.949 121.223 -0.046 0.000 2.410 170 L HA 0.659 4.999 4.340 0.000 0.000 0.270 170 L C -1.509 175.348 176.870 -0.020 0.000 0.983 170 L CA -0.331 54.536 54.840 0.045 0.000 0.822 170 L CB 2.526 44.613 42.059 0.046 0.000 1.285 170 L HN 0.813 nan 8.230 nan 0.000 0.409 171 S N 3.123 118.818 115.700 -0.009 0.000 2.473 171 S HA 0.606 5.077 4.470 0.000 0.000 0.307 171 S C -0.781 173.775 174.600 -0.073 0.000 1.094 171 S CA -0.522 57.675 58.200 -0.006 0.000 1.070 171 S CB 1.966 65.215 63.200 0.082 0.000 1.019 171 S HN 0.379 nan 8.310 nan 0.000 0.480 172 V N 4.782 124.652 119.914 -0.073 0.000 2.370 172 V HA 0.419 4.539 4.120 0.000 0.000 0.279 172 V C -0.755 175.263 176.094 -0.126 0.000 1.029 172 V CA -0.662 61.572 62.300 -0.108 0.000 0.870 172 V CB 1.018 32.803 31.823 -0.063 0.000 0.984 172 V HN 0.631 nan 8.190 nan 0.000 0.451 173 L N 4.460 125.547 121.223 -0.226 0.000 2.298 173 L HA 0.525 4.865 4.340 0.000 0.000 0.284 173 L C 0.170 177.019 176.870 -0.035 0.000 1.013 173 L CA -0.160 54.581 54.840 -0.166 0.000 0.824 173 L CB 1.424 43.270 42.059 -0.355 0.000 1.221 173 L HN 0.751 nan 8.230 nan 0.000 0.418 174 E N 2.743 122.953 120.200 0.017 0.000 2.313 174 E HA 0.470 4.820 4.350 0.000 0.000 0.276 174 E C -0.589 176.069 176.600 0.096 0.000 1.031 174 E CA -0.435 55.995 56.400 0.051 0.000 0.857 174 E CB 1.543 31.263 29.700 0.032 0.000 1.040 174 E HN 0.460 nan 8.360 nan 0.000 0.408 198 R N 1.251 121.684 120.500 -0.111 0.000 2.280 198 R HA 0.021 4.361 4.340 0.000 0.000 0.207 198 R C 2.143 178.403 176.300 -0.066 0.000 1.043 198 R CA 1.118 57.186 56.100 -0.054 0.000 1.006 198 R CB 0.038 30.316 30.300 -0.038 0.000 0.885 198 R HN 0.361 nan 8.270 nan 0.000 0.467 199 R N -0.041 120.360 120.500 -0.165 0.000 2.091 199 R HA -0.163 4.177 4.340 0.000 0.000 0.238 199 R C 1.573 177.828 176.300 -0.075 0.000 1.136 199 R CA 1.675 57.678 56.100 -0.160 0.000 0.959 199 R CB -0.384 29.742 30.300 -0.289 0.000 0.856 199 R HN 0.285 nan 8.270 nan 0.000 0.437 200 F N 0.848 120.731 119.950 -0.111 0.000 2.171 200 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 200 F C 2.275 178.040 175.800 -0.058 0.000 1.090 200 F CA 0.586 58.503 58.000 -0.139 0.000 1.293 200 F CB -0.117 38.775 39.000 -0.180 0.000 1.013 200 F HN 0.036 nan 8.300 nan 0.000 0.486 201 L N -0.263 121.048 121.223 0.146 0.000 2.131 201 L HA -0.217 4.123 4.340 0.000 0.000 0.210 201 L C 2.351 179.259 176.870 0.064 0.000 1.092 201 L CA 1.635 56.521 54.840 0.077 0.000 0.759 201 L CB -0.590 41.496 42.059 0.045 0.000 0.903 201 L HN 0.186 nan 8.230 nan 0.000 0.435 202 S N -2.435 113.306 115.700 0.069 0.000 2.535 202 S HA 0.068 4.539 4.470 0.000 0.000 0.214 202 S C 1.359 176.018 174.600 0.098 0.000 0.980 202 S CA -0.205 58.035 58.200 0.066 0.000 0.907 202 S CB 0.245 63.473 63.200 0.048 0.000 0.790 202 S HN 0.442 nan 8.310 nan 0.000 0.510 203 E N 0.713 120.998 120.200 0.142 0.000 2.364 203 E HA 0.212 4.562 4.350 0.000 0.000 0.203 203 E C 0.369 177.099 176.600 0.216 0.000 0.888 203 E CA 0.383 56.905 56.400 0.203 0.000 0.989 203 E CB 1.302 31.169 29.700 0.279 0.000 0.985 203 E HN 0.526 nan 8.360 nan 0.000 0.499 204 V N -1.730 118.293 119.914 0.182 0.000 3.102 204 V HA 0.359 4.479 4.120 0.000 0.000 0.312 204 V C -0.282 175.849 176.094 0.061 0.000 1.135 204 V CA -0.834 61.557 62.300 0.151 0.000 1.022 204 V CB 2.197 34.129 31.823 0.181 0.000 1.056 204 V HN -0.174 nan 8.190 nan 0.000 0.436 205 D N -0.281 120.142 120.400 0.038 0.000 2.324 205 D HA 0.183 4.823 4.640 0.000 0.000 0.212 205 D C -0.465 175.610 176.300 -0.375 0.000 0.984 205 D CA 1.597 55.508 54.000 -0.148 0.000 0.885 205 D CB 0.439 41.175 40.800 -0.106 0.000 0.996 205 D HN 0.642 nan 8.370 nan 0.000 0.505 206 Y N -0.292 120.038 120.300 0.050 0.000 2.545 206 Y HA 0.491 5.041 4.550 0.000 0.000 0.348 206 Y C -0.303 175.596 175.900 -0.002 0.000 1.002 206 Y CA -0.820 57.303 58.100 0.039 0.000 1.039 206 Y CB 2.149 40.645 38.460 0.059 0.000 1.271 206 Y HN -0.335 nan 8.280 nan 0.000 0.467 207 L N 2.879 124.175 121.223 0.122 0.000 2.362 207 L HA 0.731 5.071 4.340 0.000 0.000 0.275 207 L C -1.274 175.608 176.870 0.021 0.000 0.998 207 L CA -1.054 53.760 54.840 -0.044 0.000 0.820 207 L CB 1.843 43.748 42.059 -0.256 0.000 1.270 207 L HN 0.349 nan 8.230 nan 0.000 0.415 208 V N 1.967 121.906 119.914 0.041 0.000 2.409 208 V HA 0.346 4.466 4.120 0.000 0.000 0.291 208 V C -0.556 175.465 176.094 -0.121 0.000 1.020 208 V CA -0.587 61.770 62.300 0.095 0.000 0.848 208 V CB 1.692 33.706 31.823 0.319 0.000 0.990 208 V HN 0.813 nan 8.190 nan 0.000 0.430 209 C N 5.807 124.890 119.300 -0.362 0.000 2.281 209 C HA 0.816 5.276 4.460 0.000 0.000 0.323 209 C C 0.257 175.022 174.990 -0.375 0.000 1.270 209 C CA -0.792 57.935 59.018 -0.484 0.000 1.559 209 C CB 0.167 27.286 27.740 -1.034 0.000 2.239 209 C HN 0.790 nan 8.230 nan 0.000 0.488 210 V N -0.133 119.678 119.914 -0.171 0.000 3.141 210 V HA 0.712 4.832 4.120 0.000 0.000 0.312 210 V C -0.979 175.100 176.094 -0.025 0.000 1.157 210 V CA -0.557 61.698 62.300 -0.075 0.000 1.041 210 V CB 1.752 33.520 31.823 -0.091 0.000 1.071 210 V HN 0.569 nan 8.190 nan 0.000 0.441 211 D N 0.380 120.774 120.400 -0.009 0.000 2.313 211 D HA 0.390 5.030 4.640 0.000 0.000 0.247 211 D C 0.628 176.785 176.300 -0.238 0.000 1.094 211 D CA -0.039 53.879 54.000 -0.136 0.000 0.925 211 D CB 2.136 42.836 40.800 -0.167 0.000 1.188 211 D HN 0.466 nan 8.370 nan 0.000 0.430 212 V N 1.258 120.944 119.914 -0.379 0.000 2.788 212 V HA -0.101 4.019 4.120 0.000 0.000 0.251 212 V C 0.407 176.347 176.094 -0.258 0.000 1.068 212 V CA 0.842 62.832 62.300 -0.517 0.000 1.090 212 V CB -0.199 31.391 31.823 -0.388 0.000 0.710 212 V HN 0.525 nan 8.190 nan 0.000 0.467 213 D N 1.016 121.165 120.400 -0.418 0.000 2.934 213 D HA 0.143 4.783 4.640 0.000 0.000 0.237 213 D C 0.096 176.212 176.300 -0.307 0.000 1.158 213 D CA 0.177 53.781 54.000 -0.661 0.000 0.971 213 D CB 0.022 40.164 40.800 -1.097 0.000 1.123 213 D HN 0.289 nan 8.370 nan 0.000 0.467 214 M N 0.513 120.050 119.600 -0.104 0.000 2.755 214 M HA 0.411 4.891 4.480 0.000 0.000 0.273 214 M C -0.686 175.610 176.300 -0.008 0.000 1.278 214 M CA -0.581 54.565 55.300 -0.257 0.000 0.819 214 M CB 2.396 34.519 32.600 -0.796 0.000 1.694 214 M HN 0.203 nan 8.290 nan 0.000 0.460 215 E N 0.251 120.342 120.200 -0.182 0.000 2.352 215 E HA 0.644 4.994 4.350 0.000 0.000 0.280 215 E C -1.867 174.748 176.600 0.025 0.000 0.930 215 E CA -0.667 55.757 56.400 0.040 0.000 0.765 215 E CB 1.771 31.528 29.700 0.096 0.000 1.219 215 E HN 0.307 nan 8.360 nan 0.000 0.434 216 F N 1.346 121.423 119.950 0.212 0.000 2.396 216 F HA 0.419 4.946 4.527 0.000 0.000 0.343 216 F C 1.501 177.319 175.800 0.030 0.000 1.104 216 F CA -0.395 57.725 58.000 0.199 0.000 1.161 216 F CB 1.273 40.369 39.000 0.161 0.000 1.146 216 F HN 0.482 nan 8.300 nan 0.000 0.522 217 R N 0.092 120.565 120.500 -0.044 0.000 2.469 217 R HA 0.176 4.516 4.340 0.000 0.000 0.250 217 R C -0.592 175.344 176.300 -0.606 0.000 0.909 217 R CA -0.007 55.958 56.100 -0.226 0.000 1.050 217 R CB 0.597 30.827 30.300 -0.116 0.000 1.256 217 R HN 0.564 nan 8.270 nan 0.000 0.550 218 D N -1.175 118.816 120.400 -0.681 0.000 2.665 218 D HA 0.025 4.665 4.640 0.000 0.000 0.287 218 D C -1.449 174.777 176.300 -0.124 0.000 1.266 218 D CA -0.816 52.912 54.000 -0.453 0.000 0.830 218 D CB 0.960 41.671 40.800 -0.150 0.000 1.356 218 D HN -0.022 nan 8.370 nan 0.000 0.437 219 H N -0.118 118.974 119.070 0.037 0.000 3.167 219 H HA 0.296 4.852 4.556 0.000 0.000 0.306 219 H C -0.786 174.603 175.328 0.102 0.000 0.965 219 H CA 0.903 57.023 56.048 0.120 0.000 1.408 219 H CB 0.226 30.061 29.762 0.122 0.000 1.406 219 H HN -0.067 nan 8.280 nan 0.000 0.576 220 V N 6.324 126.014 119.914 -0.373 0.000 2.445 220 V HA 0.458 4.578 4.120 0.000 0.000 0.283 220 V C 0.664 176.406 176.094 -0.586 0.000 1.014 220 V CA 0.181 62.404 62.300 -0.129 0.000 0.852 220 V CB 1.190 33.222 31.823 0.348 0.000 1.021 220 V HN 1.036 nan 8.190 nan 0.000 0.435 221 G N 2.033 110.415 108.800 -0.696 0.000 3.262 221 G HA2 0.512 4.472 3.960 0.000 0.000 0.229 221 G HA3 0.512 4.472 3.960 0.000 0.000 0.229 221 G C 0.998 175.538 174.900 -0.601 0.000 1.280 221 G CA 0.232 44.943 45.100 -0.648 0.000 0.951 221 G HN 0.802 nan 8.290 nan 0.000 0.589 222 V N -0.315 119.198 119.914 -0.669 0.000 3.026 222 V HA -0.065 4.055 4.120 0.000 0.000 0.265 222 V C 2.214 177.773 176.094 -0.891 0.000 1.121 222 V CA 2.360 64.050 62.300 -1.016 0.000 1.142 222 V CB -0.714 30.328 31.823 -1.302 0.000 0.730 222 V HN 0.733 nan 8.190 nan 0.000 0.503 223 E N 2.722 122.526 120.200 -0.660 0.000 2.265 223 E HA -0.244 4.106 4.350 0.000 0.000 0.196 223 E C 2.005 178.189 176.600 -0.694 0.000 0.996 223 E CA 2.095 58.061 56.400 -0.724 0.000 0.832 223 E CB -0.641 28.272 29.700 -1.311 0.000 0.756 223 E HN 0.886 nan 8.360 nan 0.000 0.491 224 I N -1.488 118.623 120.570 -0.765 0.000 3.226 224 I HA 0.140 4.310 4.170 0.000 0.000 0.277 224 I C 0.891 176.507 176.117 -0.835 0.000 1.243 224 I CA -0.261 60.483 61.300 -0.927 0.000 1.459 224 I CB -0.107 37.218 38.000 -1.125 0.000 1.093 224 I HN -0.166 nan 8.210 nan 0.000 0.453 225 L N 2.366 123.132 121.223 -0.762 0.000 2.455 225 L HA 0.318 4.658 4.340 0.000 0.000 0.272 225 L C 0.283 176.982 176.870 -0.285 0.000 1.174 225 L CA 0.587 54.993 54.840 -0.723 0.000 0.869 225 L CB 0.516 41.776 42.059 -1.331 0.000 1.130 225 L HN 0.296 nan 8.230 nan 0.000 0.474 226 T N 2.270 116.823 114.554 -0.001 0.000 2.722 226 T HA 0.240 4.590 4.350 0.000 0.000 0.314 226 T C -2.350 172.581 174.700 0.385 0.000 1.675 226 T CA -0.724 61.513 62.100 0.228 0.000 1.003 226 T CB 1.493 70.445 68.868 0.142 0.000 1.602 226 T HN 0.179 nan 8.240 nan 0.000 0.496 227 P HA 0.121 nan 4.420 nan 0.000 0.216 227 P C -0.283 177.139 177.300 0.203 0.000 1.153 227 P CA 0.786 64.029 63.100 0.239 0.000 0.858 227 P CB 0.165 31.963 31.700 0.163 0.000 0.789 228 L N -1.336 120.006 121.223 0.199 0.000 2.562 228 L HA 0.490 4.830 4.340 0.000 0.000 0.266 228 L C -1.514 175.460 176.870 0.173 0.000 0.949 228 L CA -1.193 53.722 54.840 0.126 0.000 0.879 228 L CB 0.947 43.063 42.059 0.095 0.000 1.278 228 L HN -0.148 nan 8.230 nan 0.000 0.404 229 F N 2.407 122.384 119.950 0.046 0.000 2.588 229 F HA 1.030 5.557 4.527 -0.000 0.000 0.314 229 F C -0.044 175.738 175.800 -0.030 0.000 1.069 229 F CA -0.560 57.430 58.000 -0.016 0.000 0.931 229 F CB 1.673 40.614 39.000 -0.099 0.000 1.260 229 F HN 0.624 nan 8.300 nan 0.000 0.465 230 G N 0.246 109.136 108.800 0.150 0.000 2.569 230 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 230 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 230 G C -1.787 173.267 174.900 0.257 0.000 1.269 230 G CA -1.102 44.030 45.100 0.053 0.000 0.959 230 G HN 0.768 nan 8.290 nan 0.000 0.478 231 T N 1.065 115.784 114.554 0.275 0.000 2.824 231 T HA 0.419 4.769 4.350 0.000 0.000 0.282 231 T C 0.191 174.993 174.700 0.170 0.000 0.993 231 T CA -0.351 61.818 62.100 0.114 0.000 0.967 231 T CB 1.330 70.211 68.868 0.022 0.000 0.960 231 T HN 0.345 nan 8.240 nan 0.000 0.441 232 L N 3.869 125.104 121.223 0.021 0.000 2.462 232 L HA 0.136 4.476 4.340 0.000 0.000 0.272 232 L C 1.126 178.112 176.870 0.192 0.000 1.166 232 L CA -0.493 54.365 54.840 0.030 0.000 0.880 232 L CB 0.064 42.094 42.059 -0.049 0.000 1.142 232 L HN 0.617 nan 8.230 nan 0.000 0.473 233 H N 7.245 126.424 119.070 0.180 0.000 2.964 233 H HA 0.033 4.589 4.556 0.000 0.000 0.328 233 H C -1.606 173.926 175.328 0.340 0.000 1.030 233 H CA -1.589 54.627 56.048 0.280 0.000 1.445 233 H CB 1.429 31.462 29.762 0.451 0.000 1.449 233 H HN 0.406 nan 8.280 nan 0.000 0.581 234 P HA -0.091 nan 4.420 nan 0.000 0.222 234 P C 0.868 178.373 177.300 0.341 0.000 1.147 234 P CA 0.811 64.120 63.100 0.349 0.000 0.790 234 P CB 0.436 32.071 31.700 -0.109 0.000 0.780 235 S N -1.721 114.205 115.700 0.377 0.000 2.548 235 S HA 0.192 4.662 4.470 0.000 0.000 0.215 235 S C 0.718 174.976 174.600 -0.570 0.000 0.976 235 S CA 0.195 58.284 58.200 -0.185 0.000 0.908 235 S CB -0.421 62.525 63.200 -0.424 0.000 0.781 235 S HN 0.151 nan 8.310 nan 0.000 0.519 236 F N -0.569 119.445 119.950 0.107 0.000 2.838 236 F HA 0.248 4.775 4.527 0.000 0.000 0.329 236 F C 1.237 177.148 175.800 0.185 0.000 1.116 236 F CA -1.175 56.857 58.000 0.054 0.000 1.155 236 F CB -0.351 38.601 39.000 -0.080 0.000 1.106 236 F HN 0.231 nan 8.300 nan 0.000 0.538 237 Y N -0.546 119.971 120.300 0.362 0.000 2.403 237 Y HA 0.118 4.668 4.550 0.000 0.000 0.291 237 Y C 1.752 177.865 175.900 0.356 0.000 1.143 237 Y CA 1.255 59.566 58.100 0.352 0.000 1.257 237 Y CB -1.007 37.646 38.460 0.321 0.000 0.984 237 Y HN 0.005 nan 8.280 nan 0.000 0.550 238 G N -0.126 108.563 108.800 -0.184 0.000 3.393 238 G HA2 0.239 4.199 3.960 0.000 0.000 0.255 238 G HA3 0.239 4.199 3.960 0.000 0.000 0.255 238 G C -0.290 174.628 174.900 0.031 0.000 1.097 238 G CA -0.180 44.887 45.100 -0.055 0.000 0.780 238 G HN 0.258 nan 8.290 nan 0.000 0.540 239 S N 0.436 116.226 115.700 0.149 0.000 2.616 239 S HA 0.543 5.013 4.470 0.000 0.000 0.277 239 S C 0.587 175.188 174.600 0.001 0.000 1.234 239 S CA -0.545 57.730 58.200 0.125 0.000 1.028 239 S CB 1.557 64.924 63.200 0.278 0.000 0.988 239 S HN 0.482 nan 8.310 nan 0.000 0.522 240 S N 1.369 116.968 115.700 -0.169 0.000 2.592 240 S HA 0.196 4.666 4.470 0.000 0.000 0.271 240 S C 1.273 175.384 174.600 -0.815 0.000 1.326 240 S CA -0.780 57.223 58.200 -0.329 0.000 1.024 240 S CB 0.526 63.605 63.200 -0.201 0.000 0.921 240 S HN 0.817 nan 8.310 nan 0.000 0.527 241 R N 1.418 121.367 120.500 -0.919 0.000 2.127 241 R HA -0.160 4.180 4.340 0.000 0.000 0.238 241 R C 1.711 177.591 176.300 -0.699 0.000 1.134 241 R CA 1.623 56.977 56.100 -1.244 0.000 0.975 241 R CB -0.798 29.225 30.300 -0.463 0.000 0.865 241 R HN 0.838 nan 8.270 nan 0.000 0.447 242 E N 1.509 121.482 120.200 -0.380 0.000 2.265 242 E HA -0.135 4.215 4.350 0.000 0.000 0.196 242 E C 1.612 178.107 176.600 -0.175 0.000 0.996 242 E CA 1.374 57.657 56.400 -0.196 0.000 0.832 242 E CB -0.069 29.559 29.700 -0.118 0.000 0.756 242 E HN 0.542 nan 8.360 nan 0.000 0.491 243 A N 0.997 123.675 122.820 -0.236 0.000 2.132 243 A HA 0.177 4.497 4.320 0.000 0.000 0.213 243 A C 0.914 178.489 177.584 -0.015 0.000 1.154 243 A CA -0.511 51.478 52.037 -0.080 0.000 0.753 243 A CB -0.496 18.491 19.000 -0.023 0.000 0.826 243 A HN 0.202 nan 8.150 nan 0.000 0.469 244 F N 1.399 121.141 119.950 -0.346 0.000 2.607 244 F HA 0.029 4.556 4.527 0.000 0.000 0.374 244 F C 1.462 176.792 175.800 -0.783 0.000 1.104 244 F CA 0.383 57.877 58.000 -0.842 0.000 1.296 244 F CB 0.712 39.026 39.000 -1.144 0.000 1.085 244 F HN 0.171 nan 8.300 nan 0.000 0.584 245 T N 1.188 115.178 114.554 -0.940 0.000 3.624 245 T HA 0.184 4.534 4.350 0.000 0.000 0.231 245 T C -0.135 174.591 174.700 0.043 0.000 0.865 245 T CA -0.345 61.539 62.100 -0.360 0.000 0.926 245 T CB -1.150 67.562 68.868 -0.261 0.000 1.189 245 T HN 0.352 nan 8.240 nan 0.000 0.640 246 Y N 0.804 121.171 120.300 0.111 0.000 2.335 246 Y HA 0.265 4.815 4.550 0.000 0.000 0.348 246 Y C 1.148 177.128 175.900 0.132 0.000 1.280 246 Y CA -1.341 56.876 58.100 0.194 0.000 1.504 246 Y CB 0.493 39.037 38.460 0.141 0.000 1.366 246 Y HN 0.237 nan 8.280 nan 0.000 0.621 247 E N 1.266 121.627 120.200 0.267 0.000 2.324 247 E HA 0.050 4.400 4.350 0.000 0.000 0.271 247 E C -0.043 176.690 176.600 0.222 0.000 1.028 247 E CA -0.123 56.370 56.400 0.155 0.000 0.890 247 E CB 0.569 30.299 29.700 0.051 0.000 1.004 247 E HN 0.383 nan 8.360 nan 0.000 0.431 248 R N 3.698 124.327 120.500 0.216 0.000 2.362 248 R HA 0.192 4.532 4.340 0.000 0.000 0.227 248 R C -0.029 176.443 176.300 0.287 0.000 0.905 248 R CA 0.011 56.292 56.100 0.301 0.000 1.067 248 R CB 0.048 30.463 30.300 0.191 0.000 1.078 248 R HN 0.398 nan 8.270 nan 0.000 0.516 249 R N 1.482 122.060 120.500 0.130 0.000 2.234 249 R HA 0.162 4.502 4.340 0.000 0.000 0.324 249 R C -1.723 174.411 176.300 -0.277 0.000 1.054 249 R CA -1.644 54.418 56.100 -0.063 0.000 0.912 249 R CB 0.784 31.057 30.300 -0.044 0.000 1.030 249 R HN -0.179 nan 8.270 nan 0.000 0.455 250 P HA -0.167 nan 4.420 nan 0.000 0.221 250 P C 0.429 177.513 177.300 -0.360 0.000 1.145 250 P CA 1.040 63.553 63.100 -0.978 0.000 0.795 250 P CB 0.366 31.595 31.700 -0.785 0.000 0.775 251 Q N -1.182 118.492 119.800 -0.210 0.000 2.369 251 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 251 Q C 0.952 176.926 176.000 -0.044 0.000 0.963 251 Q CA 0.584 56.326 55.803 -0.101 0.000 0.894 251 Q CB -0.528 28.164 28.738 -0.075 0.000 0.965 251 Q HN 0.117 nan 8.270 nan 0.000 0.475 252 S N -0.245 115.440 115.700 -0.025 0.000 2.541 252 S HA 0.110 4.580 4.470 0.000 0.000 0.283 252 S C 0.771 175.415 174.600 0.074 0.000 1.196 252 S CA -0.670 57.550 58.200 0.033 0.000 1.062 252 S CB 0.854 64.069 63.200 0.026 0.000 1.009 252 S HN 0.063 nan 8.310 nan 0.000 0.502 253 Q N 2.795 122.652 119.800 0.096 0.000 2.364 253 Q HA 0.006 4.346 4.340 0.000 0.000 0.207 253 Q C 1.689 177.739 176.000 0.084 0.000 0.970 253 Q CA 1.251 57.121 55.803 0.113 0.000 0.888 253 Q CB -0.501 28.327 28.738 0.151 0.000 0.951 253 Q HN 0.783 nan 8.270 nan 0.000 0.469 254 A N -0.268 122.535 122.820 -0.028 0.000 2.307 254 A HA -0.004 4.317 4.320 0.000 0.000 0.218 254 A C 0.276 177.829 177.584 -0.051 0.000 1.228 254 A CA -0.510 51.426 52.037 -0.169 0.000 0.857 254 A CB -0.433 18.217 19.000 -0.584 0.000 0.897 254 A HN 0.267 nan 8.150 nan 0.000 0.495 255 Y N 0.882 121.131 120.300 -0.086 0.000 2.717 255 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 255 Y C -0.363 175.493 175.900 -0.074 0.000 1.217 255 Y CA -0.084 57.983 58.100 -0.056 0.000 1.506 255 Y CB -0.050 38.391 38.460 -0.032 0.000 1.268 255 Y HN 0.220 nan 8.280 nan 0.000 0.561 256 I N 9.585 129.783 120.570 -0.621 0.000 2.500 256 I HA 0.271 4.441 4.170 0.000 0.000 0.286 256 I C -2.356 173.404 176.117 -0.595 0.000 1.063 256 I CA -2.167 58.736 61.300 -0.661 0.000 1.062 256 I CB 2.183 39.842 38.000 -0.568 0.000 1.223 256 I HN 0.504 nan 8.210 nan 0.000 0.435 257 P HA 0.111 nan 4.420 nan 0.000 0.272 257 P C 0.090 177.366 177.300 -0.039 0.000 1.240 257 P CA -0.388 62.560 63.100 -0.252 0.000 0.791 257 P CB 1.095 32.699 31.700 -0.160 0.000 0.978 258 K N 0.912 121.329 120.400 0.028 0.000 2.281 258 K HA -0.139 4.181 4.320 0.000 0.000 0.203 258 K C 0.957 177.561 176.600 0.006 0.000 1.046 258 K CA 1.587 57.892 56.287 0.029 0.000 0.938 258 K CB -0.733 31.780 32.500 0.022 0.000 0.737 258 K HN 0.603 nan 8.250 nan 0.000 0.458 259 D N -0.075 120.324 120.400 -0.002 0.000 2.342 259 D HA 0.036 4.676 4.640 0.000 0.000 0.221 259 D C -0.010 176.285 176.300 -0.008 0.000 1.101 259 D CA -0.034 53.960 54.000 -0.009 0.000 0.837 259 D CB 0.040 40.835 40.800 -0.009 0.000 0.938 259 D HN 0.100 nan 8.370 nan 0.000 0.508 260 E N -0.457 119.745 120.200 0.004 0.000 2.336 260 E HA 0.646 4.996 4.350 0.000 0.000 0.267 260 E C -0.390 176.282 176.600 0.121 0.000 0.906 260 E CA -1.233 55.170 56.400 0.005 0.000 0.781 260 E CB 2.240 31.892 29.700 -0.080 0.000 1.261 260 E HN 0.180 nan 8.360 nan 0.000 0.436 261 G N 1.612 110.484 108.800 0.120 0.000 2.931 261 G HA2 -0.090 3.870 3.960 0.000 0.000 0.675 261 G HA3 -0.090 3.870 3.960 0.000 0.000 0.675 261 G C -0.569 174.474 174.900 0.240 0.000 1.339 261 G CA -0.673 44.615 45.100 0.314 0.000 0.866 261 G HN 0.520 nan 8.290 nan 0.000 0.616 262 D N 0.249 120.762 120.400 0.189 0.000 2.468 262 D HA 0.279 4.919 4.640 0.000 0.000 0.243 262 D C 0.733 176.794 176.300 -0.399 0.000 0.994 262 D CA 1.318 55.228 54.000 -0.150 0.000 0.932 262 D CB 0.327 41.110 40.800 -0.028 0.000 1.078 262 D HN 0.354 nan 8.370 nan 0.000 0.473 263 F N -1.340 118.741 119.950 0.217 0.000 2.692 263 F HA 0.344 4.871 4.527 0.000 0.000 0.320 263 F C -0.981 174.416 175.800 -0.673 0.000 1.123 263 F CA -1.355 56.529 58.000 -0.194 0.000 0.961 263 F CB 1.532 40.254 39.000 -0.463 0.000 1.383 263 F HN -0.299 nan 8.300 nan 0.000 0.483 264 Y N 1.739 121.460 120.300 -0.964 0.000 2.417 264 Y HA 0.497 5.048 4.550 0.000 0.000 0.336 264 Y C -1.315 174.366 175.900 -0.365 0.000 0.961 264 Y CA -1.240 56.344 58.100 -0.861 0.000 1.215 264 Y CB 0.196 37.820 38.460 -1.394 0.000 1.120 264 Y HN 0.368 nan 8.280 nan 0.000 0.499 265 Y N 5.667 125.741 120.300 -0.376 0.000 2.310 265 Y HA 0.332 4.882 4.550 0.000 0.000 0.326 265 Y C 0.357 176.126 175.900 -0.218 0.000 1.151 265 Y CA -0.728 57.275 58.100 -0.162 0.000 1.195 265 Y CB 1.039 39.453 38.460 -0.076 0.000 1.210 265 Y HN 0.573 nan 8.280 nan 0.000 0.483 266 M N 1.739 121.442 119.600 0.172 0.000 2.233 266 M HA 0.376 4.856 4.480 0.000 0.000 0.355 266 M C 1.112 177.515 176.300 0.172 0.000 1.191 266 M CA 0.042 55.438 55.300 0.160 0.000 1.101 266 M CB 1.071 33.697 32.600 0.044 0.000 1.592 266 M HN 0.937 nan 8.290 nan 0.000 0.461 267 G N 2.363 111.250 108.800 0.146 0.000 2.776 267 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 267 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 267 G C 0.910 175.990 174.900 0.300 0.000 1.145 267 G CA 0.656 45.871 45.100 0.192 0.000 0.791 267 G HN 0.861 nan 8.290 nan 0.000 0.530 268 A N -0.408 122.551 122.820 0.232 0.000 2.238 268 A HA 0.516 4.836 4.320 0.000 0.000 0.208 268 A C 0.314 178.097 177.584 0.331 0.000 1.177 268 A CA -0.017 52.142 52.037 0.202 0.000 0.804 268 A CB -0.136 18.916 19.000 0.088 0.000 0.823 268 A HN 0.428 nan 8.150 nan 0.000 0.482 269 F N 0.434 120.522 119.950 0.230 0.000 3.152 269 F HA 0.461 4.988 4.527 -0.000 0.000 0.367 269 F C -1.386 174.570 175.800 0.261 0.000 1.272 269 F CA -1.530 56.600 58.000 0.217 0.000 1.172 269 F CB 0.831 40.014 39.000 0.306 0.000 1.552 269 F HN 0.183 nan 8.300 nan 0.000 0.616 270 F N 3.139 123.312 119.950 0.372 0.000 2.685 270 F HA 1.031 5.558 4.527 0.000 0.000 0.315 270 F C -0.453 175.004 175.800 -0.572 0.000 1.126 270 F CA -0.626 57.246 58.000 -0.213 0.000 0.950 270 F CB 1.608 40.475 39.000 -0.221 0.000 1.360 270 F HN 0.533 nan 8.300 nan 0.000 0.469 271 G N -0.859 107.238 108.800 -1.172 0.000 2.335 271 G HA2 0.677 4.637 3.960 0.000 0.000 0.291 271 G HA3 0.677 4.637 3.960 0.000 0.000 0.291 271 G C -0.784 173.746 174.900 -0.617 0.000 1.261 271 G CA 0.101 44.704 45.100 -0.828 0.000 0.871 271 G HN 2.210 nan 8.290 nan 0.000 0.491 272 G N -1.264 107.516 108.800 -0.033 0.000 2.356 272 G HA2 0.582 4.542 3.960 0.000 0.000 0.266 272 G HA3 0.582 4.542 3.960 0.000 0.000 0.266 272 G C 0.150 175.234 174.900 0.306 0.000 1.312 272 G CA 0.775 46.014 45.100 0.231 0.000 0.922 272 G HN 2.211 nan 8.290 nan 0.000 0.480 273 S N -0.512 115.310 115.700 0.203 0.000 2.584 273 S HA 0.409 4.879 4.470 0.000 0.000 0.270 273 S C 1.626 176.209 174.600 -0.029 0.000 1.346 273 S CA 0.274 58.461 58.200 -0.021 0.000 1.018 273 S CB 1.493 64.650 63.200 -0.072 0.000 0.899 273 S HN 1.418 nan 8.310 nan 0.000 0.542 274 V N 1.892 121.758 119.914 -0.079 0.000 2.332 274 V HA -0.240 3.880 4.120 0.000 0.000 0.248 274 V C 2.928 179.007 176.094 -0.026 0.000 1.055 274 V CA 2.405 64.672 62.300 -0.055 0.000 1.038 274 V CB -1.345 30.460 31.823 -0.030 0.000 0.651 274 V HN 1.028 nan 8.190 nan 0.000 0.450 275 Q N -0.319 119.467 119.800 -0.023 0.000 2.061 275 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 275 Q C 2.288 178.285 176.000 -0.005 0.000 0.984 275 Q CA 1.928 57.727 55.803 -0.008 0.000 0.846 275 Q CB -0.083 28.652 28.738 -0.005 0.000 0.902 275 Q HN 0.604 nan 8.270 nan 0.000 0.421 276 E N -0.260 119.942 120.200 0.003 0.000 2.106 276 E HA -0.112 4.238 4.350 0.000 0.000 0.192 276 E C 2.140 178.720 176.600 -0.033 0.000 0.984 276 E CA 0.948 57.355 56.400 0.011 0.000 0.806 276 E CB -0.071 29.657 29.700 0.046 0.000 0.750 276 E HN 0.265 nan 8.360 nan 0.000 0.458 277 V N 1.442 121.337 119.914 -0.032 0.000 2.427 277 V HA -0.236 3.884 4.120 0.000 0.000 0.248 277 V C 2.355 178.408 176.094 -0.068 0.000 1.051 277 V CA 1.588 63.864 62.300 -0.040 0.000 1.048 277 V CB -0.437 31.366 31.823 -0.033 0.000 0.666 277 V HN 0.241 nan 8.190 nan 0.000 0.456 278 Q N -0.505 119.266 119.800 -0.048 0.000 2.119 278 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 278 Q C 2.495 178.443 176.000 -0.087 0.000 0.972 278 Q CA 1.211 56.988 55.803 -0.043 0.000 0.847 278 Q CB -0.148 28.589 28.738 -0.002 0.000 0.903 278 Q HN 0.571 nan 8.270 nan 0.000 0.433 279 R N 0.435 120.881 120.500 -0.089 0.000 2.081 279 R HA -0.110 4.230 4.340 0.000 0.000 0.235 279 R C 2.367 178.497 176.300 -0.284 0.000 1.131 279 R CA 1.007 57.046 56.100 -0.102 0.000 0.960 279 R CB -0.343 29.944 30.300 -0.023 0.000 0.856 279 R HN 0.257 nan 8.270 nan 0.000 0.436 280 L N 0.850 121.788 121.223 -0.475 0.000 1.994 280 L HA -0.183 4.157 4.340 0.000 0.000 0.208 280 L C 2.438 178.922 176.870 -0.643 0.000 1.071 280 L CA 2.125 56.350 54.840 -1.025 0.000 0.745 280 L CB -0.572 40.963 42.059 -0.872 0.000 0.892 280 L HN 0.320 nan 8.230 nan 0.000 0.431 281 T N -2.736 111.609 114.554 -0.348 0.000 2.833 281 T HA -0.266 4.084 4.350 0.000 0.000 0.269 281 T C 1.994 176.599 174.700 -0.159 0.000 1.054 281 T CA 1.366 63.333 62.100 -0.221 0.000 1.135 281 T CB -0.485 68.318 68.868 -0.108 0.000 0.869 281 T HN 0.397 nan 8.240 nan 0.000 0.466 282 R N 1.239 121.655 120.500 -0.141 0.000 2.075 282 R HA 0.094 4.434 4.340 0.000 0.000 0.232 282 R C 2.750 179.017 176.300 -0.056 0.000 1.126 282 R CA 1.295 57.359 56.100 -0.061 0.000 0.963 282 R CB -0.739 29.532 30.300 -0.049 0.000 0.858 282 R HN 0.481 nan 8.270 nan 0.000 0.435 283 A N 0.354 123.097 122.820 -0.129 0.000 1.898 283 A HA -0.200 4.120 4.320 0.000 0.000 0.216 283 A C 2.488 180.020 177.584 -0.087 0.000 1.181 283 A CA 1.488 53.482 52.037 -0.072 0.000 0.620 283 A CB -1.192 17.797 19.000 -0.018 0.000 0.819 283 A HN 0.648 nan 8.150 nan 0.000 0.442 284 C N -1.199 117.996 119.300 -0.174 0.000 2.432 284 C HA -0.136 4.324 4.460 0.000 0.000 0.277 284 C C 2.658 177.538 174.990 -0.183 0.000 1.249 284 C CA 1.679 60.593 59.018 -0.173 0.000 1.725 284 C CB -1.334 26.278 27.740 -0.213 0.000 2.028 284 C HN 0.789 nan 8.230 nan 0.000 0.477 285 H N 0.579 119.528 119.070 -0.203 0.000 2.319 285 H HA -0.128 4.428 4.556 0.000 0.000 0.299 285 H C 2.279 177.518 175.328 -0.148 0.000 1.092 285 H CA 2.490 58.434 56.048 -0.173 0.000 1.302 285 H CB -0.415 29.267 29.762 -0.132 0.000 1.373 285 H HN 0.634 nan 8.280 nan 0.000 0.497 286 Q N -0.524 119.163 119.800 -0.187 0.000 2.079 286 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 286 Q C 2.561 178.453 176.000 -0.180 0.000 0.974 286 Q CA 1.110 56.791 55.803 -0.203 0.000 0.840 286 Q CB -0.113 28.578 28.738 -0.078 0.000 0.898 286 Q HN 0.600 nan 8.270 nan 0.000 0.430 287 A N 0.808 123.542 122.820 -0.143 0.000 1.933 287 A HA -0.160 4.160 4.320 0.000 0.000 0.218 287 A C 2.039 179.517 177.584 -0.177 0.000 1.175 287 A CA 1.277 53.263 52.037 -0.085 0.000 0.628 287 A CB -0.425 18.601 19.000 0.042 0.000 0.814 287 A HN 0.280 nan 8.150 nan 0.000 0.444 288 M N -1.312 118.049 119.600 -0.398 0.000 2.254 288 M HA -0.062 4.418 4.480 0.000 0.000 0.265 288 M C 2.288 178.466 176.300 -0.204 0.000 1.066 288 M CA 1.301 56.380 55.300 -0.369 0.000 1.123 288 M CB -0.414 31.934 32.600 -0.419 0.000 1.388 288 M HN 0.413 nan 8.290 nan 0.000 0.425 289 M N -0.502 118.940 119.600 -0.263 0.000 2.175 289 M HA -0.155 4.325 4.480 0.000 0.000 0.264 289 M C 2.139 178.368 176.300 -0.119 0.000 1.063 289 M CA 1.162 56.333 55.300 -0.215 0.000 1.119 289 M CB -0.446 31.976 32.600 -0.297 0.000 1.377 289 M HN 0.104 nan 8.290 nan 0.000 0.415 290 V N 0.377 120.232 119.914 -0.098 0.000 2.295 290 V HA -0.269 3.851 4.120 0.000 0.000 0.246 290 V C 1.730 177.813 176.094 -0.019 0.000 1.049 290 V CA 1.937 64.209 62.300 -0.046 0.000 1.024 290 V CB -0.712 31.096 31.823 -0.025 0.000 0.648 290 V HN 0.372 nan 8.190 nan 0.000 0.447 291 D N -0.517 119.885 120.400 0.003 0.000 2.117 291 D HA -0.208 4.432 4.640 0.000 0.000 0.197 291 D C 2.206 178.512 176.300 0.009 0.000 0.987 291 D CA 1.515 55.535 54.000 0.034 0.000 0.829 291 D CB -0.236 40.626 40.800 0.104 0.000 0.961 291 D HN 0.543 nan 8.370 nan 0.000 0.460 292 Q N 0.074 119.867 119.800 -0.012 0.000 2.084 292 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 292 Q C 1.935 177.924 176.000 -0.018 0.000 0.978 292 Q CA 1.646 57.439 55.803 -0.016 0.000 0.844 292 Q CB -0.079 28.638 28.738 -0.035 0.000 0.898 292 Q HN 0.223 nan 8.270 nan 0.000 0.426 293 A N 0.568 123.373 122.820 -0.025 0.000 2.015 293 A HA -0.127 4.193 4.320 0.000 0.000 0.219 293 A C 1.352 178.927 177.584 -0.015 0.000 1.163 293 A CA 1.388 53.412 52.037 -0.022 0.000 0.646 293 A CB -0.430 18.553 19.000 -0.028 0.000 0.806 293 A HN 0.572 nan 8.150 nan 0.000 0.448 294 N N -0.844 117.849 118.700 -0.012 0.000 2.322 294 N HA 0.271 5.011 4.740 0.000 0.000 0.194 294 N C 0.749 176.254 175.510 -0.008 0.000 1.126 294 N CA 0.266 53.310 53.050 -0.010 0.000 0.845 294 N CB 0.169 38.652 38.487 -0.007 0.000 0.976 294 N HN 0.549 nan 8.380 nan 0.000 0.475 295 G N 1.875 110.671 108.800 -0.006 0.000 2.221 295 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 295 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 295 G C -0.203 174.696 174.900 -0.001 0.000 1.041 295 G CA 0.203 45.300 45.100 -0.005 0.000 0.807 295 G HN 0.404 nan 8.290 nan 0.000 0.502 296 I N -1.137 119.438 120.570 0.007 0.000 2.769 296 I HA 0.747 4.917 4.170 0.000 0.000 0.298 296 I C -1.206 174.933 176.117 0.036 0.000 1.128 296 I CA -1.379 59.928 61.300 0.013 0.000 1.031 296 I CB 2.163 40.167 38.000 0.007 0.000 1.235 296 I HN 0.054 nan 8.210 nan 0.000 0.423 297 E N 5.501 125.724 120.200 0.037 0.000 2.216 297 E HA 0.617 4.967 4.350 0.000 0.000 0.260 297 E C -0.832 175.789 176.600 0.035 0.000 0.880 297 E CA -0.551 55.895 56.400 0.077 0.000 0.765 297 E CB 1.836 31.593 29.700 0.095 0.000 1.174 297 E HN 0.705 nan 8.360 nan 0.000 0.417 298 A N 3.763 126.623 122.820 0.067 0.000 2.561 298 A HA 0.014 4.334 4.320 0.000 0.000 0.234 298 A C 1.515 178.986 177.584 -0.189 0.000 1.055 298 A CA 0.506 52.516 52.037 -0.044 0.000 0.756 298 A CB 0.382 19.331 19.000 -0.085 0.000 0.986 298 A HN 0.875 nan 8.150 nan 0.000 0.505 299 V N 2.043 121.826 119.914 -0.219 0.000 2.317 299 V HA -0.225 3.895 4.120 0.000 0.000 0.251 299 V C 1.104 176.694 176.094 -0.840 0.000 1.065 299 V CA 2.301 64.330 62.300 -0.453 0.000 1.049 299 V CB -0.369 31.269 31.823 -0.307 0.000 0.651 299 V HN 0.867 nan 8.190 nan 0.000 0.450 300 W N -0.055 121.106 121.300 -0.232 0.000 2.390 300 W HA 0.421 5.081 4.660 -0.000 0.000 0.397 300 W C 1.073 177.490 176.519 -0.169 0.000 0.839 300 W CA -0.175 57.028 57.345 -0.237 0.000 2.576 300 W CB -0.042 29.433 29.460 0.026 0.000 1.346 300 W HN 0.435 nan 8.180 nan 0.000 0.708 301 H N -0.384 118.800 119.070 0.190 0.000 1.452 301 H HA -0.343 4.213 4.556 0.000 0.000 0.090 301 H C 1.391 176.882 175.328 0.271 0.000 0.968 301 H CA 1.728 57.891 56.048 0.192 0.000 1.901 301 H CB -1.615 28.232 29.762 0.141 0.000 2.257 301 H HN 0.230 nan 8.280 nan 0.000 0.961 302 D N 1.103 121.717 120.400 0.357 0.000 2.182 302 D HA -0.130 4.510 4.640 0.000 0.000 0.201 302 D C 1.766 178.167 176.300 0.168 0.000 0.986 302 D CA 1.868 56.000 54.000 0.220 0.000 0.847 302 D CB -0.476 40.370 40.800 0.076 0.000 0.942 302 D HN 0.688 nan 8.370 nan 0.000 0.467 303 E N 0.284 120.596 120.200 0.187 0.000 2.153 303 E HA -0.165 4.186 4.350 0.000 0.000 0.194 303 E C 1.549 178.199 176.600 0.085 0.000 0.988 303 E CA 1.112 57.581 56.400 0.116 0.000 0.811 303 E CB 0.050 29.858 29.700 0.180 0.000 0.746 303 E HN 0.219 nan 8.360 nan 0.000 0.466 304 S N -0.320 115.465 115.700 0.142 0.000 2.368 304 S HA -0.146 4.324 4.470 0.000 0.000 0.224 304 S C 1.576 176.120 174.600 -0.094 0.000 1.029 304 S CA 1.332 59.562 58.200 0.050 0.000 0.988 304 S CB -0.349 62.838 63.200 -0.022 0.000 0.838 304 S HN 0.460 nan 8.310 nan 0.000 0.462 305 H N 0.677 119.763 119.070 0.025 0.000 2.395 305 H HA 0.083 4.639 4.556 0.000 0.000 0.299 305 H C 2.041 177.339 175.328 -0.049 0.000 1.070 305 H CA 1.087 57.129 56.048 -0.011 0.000 1.356 305 H CB -0.269 29.480 29.762 -0.023 0.000 1.401 305 H HN 0.176 nan 8.280 nan 0.000 0.524 306 L N 0.696 121.918 121.223 -0.002 0.000 2.042 306 L HA -0.171 4.169 4.340 0.000 0.000 0.210 306 L C 1.700 178.526 176.870 -0.073 0.000 1.076 306 L CA 1.694 56.452 54.840 -0.137 0.000 0.749 306 L CB -0.538 41.369 42.059 -0.252 0.000 0.893 306 L HN 0.260 nan 8.230 nan 0.000 0.432 307 N N -0.197 118.474 118.700 -0.049 0.000 2.188 307 N HA -0.213 4.527 4.740 0.000 0.000 0.184 307 N C 1.829 177.293 175.510 -0.076 0.000 1.018 307 N CA 1.273 54.319 53.050 -0.007 0.000 0.858 307 N CB -0.043 38.437 38.487 -0.012 0.000 0.989 307 N HN 0.286 nan 8.380 nan 0.000 0.426 308 K N 0.755 121.098 120.400 -0.095 0.000 2.057 308 K HA -0.128 4.192 4.320 0.000 0.000 0.206 308 K C 1.962 178.552 176.600 -0.016 0.000 1.050 308 K CA 0.999 57.222 56.287 -0.107 0.000 0.935 308 K CB -0.698 31.761 32.500 -0.069 0.000 0.715 308 K HN 0.164 nan 8.250 nan 0.000 0.439 309 Y N 0.635 120.891 120.300 -0.073 0.000 2.145 309 Y HA -0.075 4.475 4.550 0.000 0.000 0.286 309 Y C 1.556 177.449 175.900 -0.012 0.000 1.145 309 Y CA 1.788 59.866 58.100 -0.037 0.000 1.148 309 Y CB -0.031 38.327 38.460 -0.171 0.000 0.981 309 Y HN -0.001 nan 8.280 nan 0.000 0.507 310 L N -0.364 120.857 121.223 -0.002 0.000 2.376 310 L HA -0.141 4.199 4.340 0.000 0.000 0.219 310 L C 2.146 178.946 176.870 -0.117 0.000 1.133 310 L CA 0.458 55.217 54.840 -0.136 0.000 0.816 310 L CB -0.431 41.379 42.059 -0.415 0.000 0.933 310 L HN 0.338 nan 8.230 nan 0.000 0.449 311 L N -0.339 120.831 121.223 -0.089 0.000 2.072 311 L HA -0.072 4.268 4.340 0.000 0.000 0.205 311 L C 2.562 179.287 176.870 -0.242 0.000 1.079 311 L CA 1.609 56.373 54.840 -0.127 0.000 0.752 311 L CB -0.373 41.592 42.059 -0.157 0.000 0.906 311 L HN 0.060 nan 8.230 nan 0.000 0.436 312 R N -0.867 119.474 120.500 -0.266 0.000 2.246 312 R HA 0.133 4.473 4.340 0.000 0.000 0.199 312 R C -0.089 175.804 176.300 -0.678 0.000 0.984 312 R CA 0.349 56.198 56.100 -0.419 0.000 1.015 312 R CB -0.637 29.419 30.300 -0.408 0.000 0.930 312 R HN 0.497 nan 8.270 nan 0.000 0.475 313 H N 0.638 119.405 119.070 -0.505 0.000 2.791 313 H HA 0.246 4.802 4.556 0.000 0.000 0.272 313 H C -0.521 174.566 175.328 -0.401 0.000 1.188 313 H CA -0.724 55.030 56.048 -0.491 0.000 1.436 313 H CB 0.802 30.110 29.762 -0.756 0.000 1.467 313 H HN -0.355 nan 8.280 nan 0.000 0.500 314 K N 3.874 124.037 120.400 -0.395 0.000 2.472 314 K HA 0.072 4.392 4.320 0.000 0.000 0.280 314 K C -2.312 174.188 176.600 -0.166 0.000 1.028 314 K CA -1.405 54.534 56.287 -0.580 0.000 1.045 314 K CB 0.176 31.862 32.500 -1.357 0.000 0.902 314 K HN 0.464 nan 8.250 nan 0.000 0.478 315 P HA 0.028 nan 4.420 nan 0.000 0.271 315 P C 0.477 178.015 177.300 0.397 0.000 1.218 315 P CA -0.126 63.096 63.100 0.204 0.000 0.780 315 P CB 0.464 32.268 31.700 0.173 0.000 0.901 316 T N -1.156 113.568 114.554 0.283 0.000 3.113 316 T HA 0.127 4.477 4.350 0.000 0.000 0.256 316 T C 0.563 175.394 174.700 0.218 0.000 1.131 316 T CA 0.574 62.839 62.100 0.274 0.000 1.074 316 T CB -0.037 68.951 68.868 0.201 0.000 0.944 316 T HN 0.382 nan 8.240 nan 0.000 0.516 317 K N 0.149 120.675 120.400 0.209 0.000 2.562 317 K HA 0.616 4.936 4.320 0.000 0.000 0.267 317 K C -1.990 174.674 176.600 0.107 0.000 0.938 317 K CA -0.788 55.553 56.287 0.088 0.000 0.840 317 K CB 3.168 35.648 32.500 -0.033 0.000 1.390 317 K HN -0.099 nan 8.250 nan 0.000 0.428 318 V N 3.504 123.414 119.914 -0.007 0.000 2.588 318 V HA 0.430 4.550 4.120 0.000 0.000 0.304 318 V C -0.508 175.431 176.094 -0.258 0.000 1.042 318 V CA -0.936 61.347 62.300 -0.029 0.000 0.877 318 V CB 1.650 33.444 31.823 -0.048 0.000 0.996 318 V HN 0.559 nan 8.190 nan 0.000 0.425 319 L N 3.905 124.930 121.223 -0.330 0.000 2.312 319 L HA 0.515 4.855 4.340 0.000 0.000 0.281 319 L C 0.914 177.511 176.870 -0.455 0.000 1.070 319 L CA -0.176 54.325 54.840 -0.566 0.000 0.805 319 L CB 1.725 43.261 42.059 -0.871 0.000 1.174 319 L HN 0.834 nan 8.230 nan 0.000 0.434 320 S N 2.199 117.552 115.700 -0.578 0.000 2.608 320 S HA 0.233 4.703 4.470 0.000 0.000 0.261 320 S C -1.949 172.418 174.600 -0.389 0.000 1.314 320 S CA -1.051 56.623 58.200 -0.876 0.000 0.992 320 S CB 0.672 62.758 63.200 -1.858 0.000 0.935 320 S HN 0.443 nan 8.310 nan 0.000 0.564 321 P HA -0.005 nan 4.420 nan 0.000 0.231 321 P C 0.745 178.015 177.300 -0.050 0.000 1.158 321 P CA 0.807 63.874 63.100 -0.054 0.000 0.763 321 P CB -0.110 31.583 31.700 -0.011 0.000 0.805 322 E N -1.507 118.558 120.200 -0.224 0.000 2.160 322 E HA -0.196 4.154 4.350 0.000 0.000 0.195 322 E C 0.857 177.306 176.600 -0.252 0.000 0.991 322 E CA 1.091 57.312 56.400 -0.298 0.000 0.810 322 E CB -0.465 29.033 29.700 -0.337 0.000 0.742 322 E HN 0.459 nan 8.360 nan 0.000 0.466 323 Y N -0.625 119.659 120.300 -0.026 0.000 2.490 323 Y HA 0.205 4.755 4.550 0.000 0.000 0.281 323 Y C 0.236 176.363 175.900 0.378 0.000 1.174 323 Y CA 0.098 58.287 58.100 0.148 0.000 1.295 323 Y CB 0.672 39.081 38.460 -0.085 0.000 1.062 323 Y HN -0.063 nan 8.280 nan 0.000 0.522 324 L N 0.043 121.477 121.223 0.353 0.000 2.628 324 L HA 0.241 4.581 4.340 0.000 0.000 0.258 324 L C -1.483 175.539 176.870 0.253 0.000 1.027 324 L CA -0.701 54.316 54.840 0.296 0.000 0.910 324 L CB 0.647 42.877 42.059 0.286 0.000 1.157 324 L HN 0.148 nan 8.230 nan 0.000 0.452 325 W N 3.273 124.513 121.300 -0.100 0.000 2.929 325 W HA 0.525 5.185 4.660 -0.000 0.000 0.345 325 W C -1.195 175.241 176.519 -0.139 0.000 1.151 325 W CA -0.551 56.722 57.345 -0.119 0.000 1.111 325 W CB 2.344 31.708 29.460 -0.160 0.000 1.449 325 W HN 0.374 nan 8.180 nan 0.000 0.572 326 D N 2.650 122.615 120.400 -0.724 0.000 2.330 326 D HA 0.050 4.690 4.640 0.000 0.000 0.249 326 D C 0.593 176.624 176.300 -0.449 0.000 1.306 326 D CA -0.112 53.619 54.000 -0.450 0.000 0.956 326 D CB 1.401 41.955 40.800 -0.410 0.000 1.261 326 D HN 0.523 nan 8.370 nan 0.000 0.544 327 Q N 1.901 121.664 119.800 -0.062 0.000 2.170 327 Q HA -0.213 4.127 4.340 0.000 0.000 0.203 327 Q C 1.227 177.265 176.000 0.062 0.000 0.976 327 Q CA 1.500 57.388 55.803 0.141 0.000 0.858 327 Q CB 0.423 29.265 28.738 0.173 0.000 0.907 327 Q HN 0.316 nan 8.270 nan 0.000 0.433 328 Q N -0.019 119.780 119.800 -0.001 0.000 2.084 328 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 328 Q C 1.693 177.682 176.000 -0.019 0.000 0.978 328 Q CA 1.220 57.026 55.803 0.005 0.000 0.844 328 Q CB -0.066 28.668 28.738 -0.007 0.000 0.898 328 Q HN 0.395 nan 8.270 nan 0.000 0.426 329 L N -1.319 119.853 121.223 -0.085 0.000 2.307 329 L HA 0.171 4.511 4.340 0.000 0.000 0.211 329 L C 0.952 177.754 176.870 -0.113 0.000 1.099 329 L CA 1.221 55.999 54.840 -0.104 0.000 0.816 329 L CB 0.315 42.284 42.059 -0.150 0.000 0.952 329 L HN 0.223 nan 8.230 nan 0.000 0.455 330 L N -1.641 119.491 121.223 -0.151 0.000 2.966 330 L HA 0.493 4.833 4.340 0.000 0.000 0.262 330 L C 1.174 178.203 176.870 0.265 0.000 1.165 330 L CA 0.140 54.944 54.840 -0.060 0.000 0.978 330 L CB -0.004 41.760 42.059 -0.491 0.000 1.337 330 L HN 0.288 nan 8.230 nan 0.000 0.563 331 G N 0.657 109.621 108.800 0.273 0.000 2.539 331 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 331 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 331 G C -1.147 174.104 174.900 0.586 0.000 1.233 331 G CA 0.107 45.428 45.100 0.368 0.000 0.936 331 G HN 0.173 nan 8.290 nan 0.000 0.571 332 W N 2.531 123.975 121.300 0.241 0.000 2.481 332 W HA 0.593 5.253 4.660 0.000 0.000 0.285 332 W C -2.308 174.240 176.519 0.048 0.000 1.017 332 W CA -2.436 54.972 57.345 0.106 0.000 1.499 332 W CB -0.169 29.318 29.460 0.044 0.000 1.381 332 W HN 0.550 nan 8.180 nan 0.000 0.390 333 P HA 0.226 nan 4.420 nan 0.000 0.269 333 P C 0.826 178.234 177.300 0.180 0.000 1.209 333 P CA 0.311 63.561 63.100 0.251 0.000 0.776 333 P CB 1.013 32.872 31.700 0.265 0.000 0.876 334 A N 2.110 124.981 122.820 0.084 0.000 2.024 334 A HA -0.150 4.170 4.320 0.000 0.000 0.220 334 A C 2.012 179.610 177.584 0.024 0.000 1.164 334 A CA 1.634 53.680 52.037 0.015 0.000 0.643 334 A CB -1.282 17.712 19.000 -0.011 0.000 0.806 334 A HN 0.469 nan 8.150 nan 0.000 0.451 335 V N -0.250 119.687 119.914 0.039 0.000 3.078 335 V HA 0.038 4.158 4.120 0.000 0.000 0.265 335 V C 0.547 176.660 176.094 0.031 0.000 1.122 335 V CA 0.914 63.208 62.300 -0.009 0.000 1.141 335 V CB -0.444 31.384 31.823 0.008 0.000 0.735 335 V HN 0.441 nan 8.190 nan 0.000 0.498 336 L N 0.883 122.137 121.223 0.053 0.000 2.283 336 L HA 0.437 4.777 4.340 0.000 0.000 0.281 336 L C 1.324 178.323 176.870 0.215 0.000 1.033 336 L CA -0.237 54.624 54.840 0.035 0.000 0.848 336 L CB 1.012 42.889 42.059 -0.303 0.000 1.226 336 L HN 0.108 nan 8.230 nan 0.000 0.429 337 R N 1.419 122.009 120.500 0.151 0.000 2.189 337 R HA 0.076 4.416 4.340 0.000 0.000 0.218 337 R C -0.045 176.392 176.300 0.229 0.000 1.074 337 R CA 0.793 56.990 56.100 0.160 0.000 0.991 337 R CB 0.200 30.541 30.300 0.068 0.000 0.883 337 R HN 0.503 nan 8.270 nan 0.000 0.457 338 K N 0.489 120.956 120.400 0.111 0.000 2.502 338 K HA 0.404 4.724 4.320 0.000 0.000 0.257 338 K C -1.232 175.207 176.600 -0.270 0.000 0.938 338 K CA -0.601 55.688 56.287 0.004 0.000 0.819 338 K CB 2.544 35.030 32.500 -0.024 0.000 1.333 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 3.705 124.670 121.223 -0.430 0.000 2.324 339 L HA 0.431 4.771 4.340 0.000 0.000 0.274 339 L C 0.868 177.554 176.870 -0.306 0.000 1.012 339 L CA -0.442 54.081 54.840 -0.528 0.000 0.859 339 L CB 1.088 42.658 42.059 -0.814 0.000 1.224 339 L HN 0.553 nan 8.230 nan 0.000 0.429 340 R N 2.462 122.816 120.500 -0.243 0.000 2.105 340 R HA 0.183 4.523 4.340 0.000 0.000 0.214 340 R C -0.018 176.306 176.300 0.040 0.000 1.091 340 R CA 0.786 56.797 56.100 -0.148 0.000 1.007 340 R CB 0.484 30.614 30.300 -0.284 0.000 0.912 340 R HN 0.318 nan 8.270 nan 0.000 0.450 341 F N 2.011 121.864 119.950 -0.162 0.000 2.579 341 F HA 0.299 4.826 4.527 0.000 0.000 0.325 341 F C -0.750 174.976 175.800 -0.124 0.000 1.162 341 F CA -0.770 57.089 58.000 -0.236 0.000 0.946 341 F CB 1.788 40.664 39.000 -0.206 0.000 1.211 341 F HN -0.089 nan 8.300 nan 0.000 0.447 342 T N 2.305 116.656 114.554 -0.339 0.000 2.901 342 T HA 0.821 5.171 4.350 0.000 0.000 0.293 342 T C -0.317 174.169 174.700 -0.357 0.000 1.084 342 T CA -0.895 61.044 62.100 -0.267 0.000 1.008 342 T CB 1.647 70.454 68.868 -0.102 0.000 1.170 342 T HN 0.745 nan 8.240 nan 0.000 0.509 343 A N 1.089 123.758 122.820 -0.253 0.000 2.407 343 A HA 0.584 4.905 4.320 0.000 0.000 0.248 343 A C 0.238 177.755 177.584 -0.111 0.000 1.082 343 A CA -0.620 51.289 52.037 -0.214 0.000 0.785 343 A CB -0.052 18.842 19.000 -0.177 0.000 1.020 343 A HN 0.894 nan 8.150 nan 0.000 0.489 344 V N 5.182 125.067 119.914 -0.049 0.000 2.408 344 V HA 0.254 4.374 4.120 0.000 0.000 0.267 344 V C -1.077 175.065 176.094 0.080 0.000 1.047 344 V CA -0.916 61.423 62.300 0.064 0.000 0.937 344 V CB 0.347 32.305 31.823 0.224 0.000 0.999 344 V HN 1.006 nan 8.190 nan 0.000 0.472 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.130 63.100 0.051 0.000 0.800 345 P CB 0.000 31.723 31.700 0.039 0.000 0.726