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 2q23_1_C DATA FIRST_RESID 55 DATA SEQUENCE ALTRLSQPGL AFLKcAFAPP DFNTDPGKGI PDRFEGKVVS RKDVLNQSIS DATA SEQUENCE FTAGQDTFIL IAPTPGVAYW SASVPAGTFP TSATTFNPVN YPGFTSMFGT DATA SEQUENCE TSTSRSDQVS SFRYASMNVG IYPTSNLMQF AGSITVWKCP VKLSTVQFPV DATA SEQUENCE ATDPATSSLV HTLVGLDGVL AVGPDNFSES FIKGVFSQSA CNEPDFEFND DATA SEQUENCE ILEGIQTLPP ANVSLGSTGQ PFTMDSGAEA TSGVVGWGNM DTIVIRVSAP DATA SEQUENCE EGAVNSAILK AWScIEYRPN PNAMLYQFGH DSPPLDEVAL QEYRTVARSL DATA SEQUENCE PVAVIAAQTA SMWERVKSII KSSLAAA 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.582 177.584 -0.004 0.000 1.274 55 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 55 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 56 L N 2.110 123.333 121.223 -0.000 0.000 2.922 56 L HA 0.208 4.548 4.340 -0.000 0.000 0.244 56 L C 1.730 178.621 176.870 0.035 0.000 1.324 56 L CA 1.724 56.577 54.840 0.022 0.000 1.172 56 L CB -0.983 41.094 42.059 0.031 0.000 1.545 56 L HN 0.897 nan 8.230 nan 0.000 0.438 57 T N -5.922 108.646 114.554 0.023 0.000 3.040 57 T HA 0.175 4.525 4.350 -0.000 0.000 0.266 57 T C 1.693 176.405 174.700 0.019 0.000 1.005 57 T CA -0.353 61.760 62.100 0.022 0.000 0.906 57 T CB 0.236 69.113 68.868 0.014 0.000 1.082 57 T HN 0.086 nan 8.240 nan 0.000 0.531 58 R N 0.712 121.224 120.500 0.021 0.000 2.140 58 R HA 0.383 4.723 4.340 -0.000 0.000 0.213 58 R C 0.781 177.096 176.300 0.026 0.000 1.059 58 R CA 0.140 56.251 56.100 0.019 0.000 1.000 58 R CB -0.368 29.943 30.300 0.019 0.000 0.910 58 R HN 0.420 nan 8.270 nan 0.000 0.455 59 L N 1.856 123.102 121.223 0.039 0.000 2.436 59 L HA 0.089 4.429 4.340 -0.000 0.000 0.265 59 L C 0.976 177.869 176.870 0.038 0.000 1.168 59 L CA -0.270 54.601 54.840 0.051 0.000 0.815 59 L CB 0.784 42.894 42.059 0.084 0.000 1.109 59 L HN 0.078 nan 8.230 nan 0.000 0.462 60 S N 0.673 116.391 115.700 0.029 0.000 2.652 60 S HA 0.148 4.618 4.470 -0.000 0.000 0.270 60 S C 0.542 175.155 174.600 0.021 0.000 1.243 60 S CA -0.607 57.600 58.200 0.013 0.000 0.999 60 S CB 1.791 64.986 63.200 -0.008 0.000 0.973 60 S HN 0.638 nan 8.310 nan 0.000 0.544 61 Q N 1.834 121.639 119.800 0.008 0.000 1.985 61 Q HA -0.047 4.293 4.340 -0.000 0.000 0.207 61 Q C -0.727 175.278 176.000 0.008 0.000 0.996 61 Q CA 2.805 58.612 55.803 0.007 0.000 0.851 61 Q CB -1.445 27.287 28.738 -0.011 0.000 0.921 61 Q HN 0.735 nan 8.270 nan 0.000 0.418 62 P HA -0.143 nan 4.420 nan 0.000 0.215 62 P C 1.285 178.610 177.300 0.040 0.000 1.153 62 P CA 2.066 65.161 63.100 -0.008 0.000 0.853 62 P CB -0.500 31.175 31.700 -0.041 0.000 0.788 63 G N 0.784 109.601 108.800 0.028 0.000 2.513 63 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 63 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 63 G C 1.619 176.634 174.900 0.191 0.000 1.160 63 G CA 1.047 46.191 45.100 0.074 0.000 0.767 63 G HN 0.307 nan 8.290 nan 0.000 0.571 64 L N 1.041 122.351 121.223 0.146 0.000 2.056 64 L HA 0.233 4.573 4.340 -0.000 0.000 0.207 64 L C 3.118 180.067 176.870 0.131 0.000 1.078 64 L CA 2.121 57.075 54.840 0.189 0.000 0.749 64 L CB -0.586 41.570 42.059 0.162 0.000 0.901 64 L HN 0.233 nan 8.230 nan 0.000 0.433 65 A N -0.411 122.439 122.820 0.050 0.000 1.892 65 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 65 A C 2.281 179.847 177.584 -0.030 0.000 1.188 65 A CA 2.071 54.080 52.037 -0.048 0.000 0.631 65 A CB -1.352 17.621 19.000 -0.045 0.000 0.822 65 A HN 0.610 nan 8.150 nan 0.000 0.447 66 F N 0.604 120.511 119.950 -0.072 0.000 2.091 66 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 66 F C 1.886 177.686 175.800 0.000 0.000 1.103 66 F CA 2.008 59.963 58.000 -0.075 0.000 1.228 66 F CB -0.403 38.534 39.000 -0.105 0.000 0.984 66 F HN 0.154 nan 8.300 nan 0.000 0.477 67 L N -0.097 121.189 121.223 0.104 0.000 2.127 67 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 67 L C 2.524 179.490 176.870 0.160 0.000 1.089 67 L CA 1.704 56.676 54.840 0.220 0.000 0.757 67 L CB -0.623 41.721 42.059 0.476 0.000 0.899 67 L HN 0.165 nan 8.230 nan 0.000 0.434 68 K N -0.762 119.557 120.400 -0.134 0.000 1.980 68 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 68 K C 2.263 178.631 176.600 -0.387 0.000 1.043 68 K CA 1.578 57.555 56.287 -0.516 0.000 0.938 68 K CB -0.519 31.434 32.500 -0.911 0.000 0.724 68 K HN 0.229 nan 8.250 nan 0.000 0.438 69 c N 0.632 119.013 118.600 -0.365 0.000 2.392 69 c HA -0.253 4.317 4.570 -0.000 0.000 0.276 69 c C 2.705 176.592 174.090 -0.339 0.000 1.212 69 c CA 1.326 57.466 56.329 -0.314 0.000 1.791 69 c CB -1.061 41.309 42.510 -0.234 0.000 2.063 69 c HN 0.628 nan 8.230 nan 0.000 0.481 70 A N -1.256 121.264 122.820 -0.499 0.000 1.902 70 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 70 A C 1.537 178.626 177.584 -0.825 0.000 1.181 70 A CA 1.849 53.433 52.037 -0.755 0.000 0.623 70 A CB -0.531 17.785 19.000 -1.142 0.000 0.818 70 A HN 0.644 nan 8.150 nan 0.000 0.443 71 F N -1.690 118.246 119.950 -0.024 0.000 2.746 71 F HA 0.575 5.102 4.527 -0.000 0.000 0.320 71 F C 0.771 176.596 175.800 0.040 0.000 1.097 71 F CA -0.123 57.911 58.000 0.057 0.000 1.195 71 F CB 0.274 39.330 39.000 0.094 0.000 1.056 71 F HN 0.189 nan 8.300 nan 0.000 0.562 72 A N 0.944 123.753 122.820 -0.018 0.000 2.337 72 A HA 0.773 5.093 4.320 -0.000 0.000 0.329 72 A C -2.750 174.567 177.584 -0.445 0.000 1.146 72 A CA -1.847 50.045 52.037 -0.241 0.000 0.800 72 A CB 0.595 19.290 19.000 -0.509 0.000 1.220 72 A HN -0.131 nan 8.150 nan 0.000 0.472 73 P HA 0.339 nan 4.420 nan 0.000 0.286 73 P C -2.499 174.472 177.300 -0.549 0.000 1.321 73 P CA -1.308 61.187 63.100 -1.008 0.000 0.790 73 P CB 0.606 31.802 31.700 -0.841 0.000 0.897 74 P HA -0.009 nan 4.420 nan 0.000 0.231 74 P C 0.572 177.983 177.300 0.184 0.000 1.756 74 P CA 0.538 63.570 63.100 -0.112 0.000 0.990 74 P CB -0.335 31.305 31.700 -0.099 0.000 1.973 75 D N 0.248 120.818 120.400 0.284 0.000 2.323 75 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 75 D C 0.320 176.693 176.300 0.121 0.000 0.973 75 D CA 0.295 54.427 54.000 0.219 0.000 0.874 75 D CB 0.059 40.919 40.800 0.100 0.000 0.930 75 D HN 0.069 nan 8.370 nan 0.000 0.521 76 F N 1.425 121.327 119.950 -0.079 0.000 2.440 76 F HA 0.177 4.704 4.527 -0.000 0.000 0.323 76 F C 1.723 177.486 175.800 -0.062 0.000 1.192 76 F CA -0.585 57.362 58.000 -0.087 0.000 1.252 76 F CB 0.007 38.922 39.000 -0.142 0.000 1.214 76 F HN -0.179 nan 8.300 nan 0.000 0.578 77 N N 0.501 119.277 118.700 0.126 0.000 2.530 77 N HA -0.063 4.677 4.740 -0.000 0.000 0.216 77 N C -0.020 175.510 175.510 0.034 0.000 1.315 77 N CA 0.287 53.370 53.050 0.054 0.000 0.858 77 N CB -0.916 37.585 38.487 0.023 0.000 1.138 77 N HN 0.651 nan 8.380 nan 0.000 0.473 78 T N -0.443 114.135 114.554 0.040 0.000 2.596 78 T HA -0.103 4.247 4.350 -0.000 0.000 0.252 78 T C 0.034 174.709 174.700 -0.043 0.000 1.033 78 T CA -0.574 61.504 62.100 -0.036 0.000 1.215 78 T CB -0.478 68.338 68.868 -0.087 0.000 1.011 78 T HN 0.241 nan 8.240 nan 0.000 0.498 79 D N 4.369 124.733 120.400 -0.060 0.000 2.506 79 D HA 0.185 4.825 4.640 -0.000 0.000 0.234 79 D C -1.855 174.406 176.300 -0.066 0.000 1.143 79 D CA -1.539 52.423 54.000 -0.062 0.000 0.871 79 D CB -0.070 40.688 40.800 -0.071 0.000 1.190 79 D HN 0.279 nan 8.370 nan 0.000 0.459 80 P HA 0.052 nan 4.420 nan 0.000 0.296 80 P C 0.765 178.044 177.300 -0.036 0.000 1.447 80 P CA 0.836 63.910 63.100 -0.043 0.000 0.750 80 P CB -0.376 31.301 31.700 -0.038 0.000 1.451 81 G N 0.458 109.220 108.800 -0.064 0.000 2.740 81 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.250 81 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.250 81 G C 0.501 175.352 174.900 -0.080 0.000 1.358 81 G CA -0.054 45.011 45.100 -0.059 0.000 0.897 81 G HN 0.309 nan 8.290 nan 0.000 0.567 82 K N 0.074 120.437 120.400 -0.063 0.000 2.440 82 K HA 0.444 4.764 4.320 -0.000 0.000 0.207 82 K C 1.260 177.919 176.600 0.099 0.000 1.112 82 K CA 1.176 57.371 56.287 -0.152 0.000 1.036 82 K CB 0.480 32.852 32.500 -0.214 0.000 0.935 82 K HN 2.079 nan 8.250 nan 0.000 0.564 83 G N 1.278 110.129 108.800 0.084 0.000 2.408 83 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.204 83 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.204 83 G C -0.944 173.985 174.900 0.047 0.000 1.186 83 G CA -0.735 44.432 45.100 0.111 0.000 1.139 83 G HN 0.051 nan 8.290 nan 0.000 0.563 84 I N 3.310 123.833 120.570 -0.079 0.000 2.304 84 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 84 I C -1.380 174.451 176.117 -0.477 0.000 1.018 84 I CA -1.844 59.202 61.300 -0.423 0.000 1.260 84 I CB 1.930 39.607 38.000 -0.539 0.000 1.390 84 I HN 0.300 nan 8.210 nan 0.000 0.475 85 P HA -0.061 nan 4.420 nan 0.000 0.301 85 P C -0.767 176.285 177.300 -0.414 0.000 1.560 85 P CA 0.324 63.148 63.100 -0.460 0.000 0.784 85 P CB -0.477 30.930 31.700 -0.488 0.000 1.715 86 D N -1.287 118.890 120.400 -0.372 0.000 2.340 86 D HA 0.159 4.799 4.640 -0.000 0.000 0.243 86 D C 1.275 177.515 176.300 -0.099 0.000 0.988 86 D CA -0.927 52.929 54.000 -0.240 0.000 0.959 86 D CB 1.356 41.999 40.800 -0.263 0.000 1.226 86 D HN -0.268 nan 8.370 nan 0.000 0.509 87 R N -0.295 120.179 120.500 -0.044 0.000 2.351 87 R HA -0.247 4.093 4.340 -0.000 0.000 0.266 87 R C 0.743 177.071 176.300 0.047 0.000 1.119 87 R CA 1.124 57.228 56.100 0.007 0.000 0.985 87 R CB -1.050 29.274 30.300 0.039 0.000 0.901 87 R HN 0.531 nan 8.270 nan 0.000 0.475 88 F N 1.967 121.885 119.950 -0.054 0.000 2.495 88 F HA 0.029 4.556 4.527 -0.000 0.000 0.365 88 F C 0.357 176.154 175.800 -0.004 0.000 1.090 88 F CA -0.092 57.903 58.000 -0.008 0.000 1.235 88 F CB 0.551 39.554 39.000 0.005 0.000 1.119 88 F HN -0.088 nan 8.300 nan 0.000 0.562 89 E N 4.405 124.048 120.200 -0.929 0.000 3.858 89 E HA 0.253 4.603 4.350 -0.000 0.000 0.208 89 E C 0.174 176.294 176.600 -0.799 0.000 1.041 89 E CA -0.417 55.543 56.400 -0.733 0.000 1.368 89 E CB 0.576 30.087 29.700 -0.316 0.000 1.176 89 E HN 0.800 nan 8.360 nan 0.000 0.448 90 G N 0.668 108.621 108.800 -1.413 0.000 2.521 90 G HA2 0.288 4.248 3.960 -0.000 0.000 0.323 90 G HA3 0.288 4.248 3.960 -0.000 0.000 0.323 90 G C -0.501 174.292 174.900 -0.177 0.000 1.211 90 G CA -0.666 44.152 45.100 -0.471 0.000 0.979 90 G HN 0.023 nan 8.290 nan 0.000 0.490 91 K N -0.343 120.022 120.400 -0.058 0.000 2.436 91 K HA 0.312 4.632 4.320 -0.000 0.000 0.282 91 K C 0.126 176.681 176.600 -0.074 0.000 1.044 91 K CA 0.022 56.239 56.287 -0.117 0.000 1.028 91 K CB 0.158 32.556 32.500 -0.170 0.000 0.919 91 K HN 0.474 nan 8.250 nan 0.000 0.474 92 V N 0.779 120.590 119.914 -0.172 0.000 3.160 92 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 92 V C -1.174 174.754 176.094 -0.277 0.000 1.181 92 V CA -0.955 61.288 62.300 -0.094 0.000 1.047 92 V CB 2.235 34.114 31.823 0.093 0.000 1.068 92 V HN 0.321 nan 8.190 nan 0.000 0.441 93 V N 2.237 122.101 119.914 -0.083 0.000 2.531 93 V HA 0.660 4.780 4.120 -0.000 0.000 0.301 93 V C -0.020 176.123 176.094 0.082 0.000 1.034 93 V CA -0.102 62.175 62.300 -0.038 0.000 0.865 93 V CB 2.119 33.982 31.823 0.066 0.000 0.995 93 V HN 1.143 nan 8.190 nan 0.000 0.424 94 S N 4.639 120.405 115.700 0.109 0.000 2.429 94 S HA 0.731 5.201 4.470 -0.000 0.000 0.302 94 S C -0.449 174.212 174.600 0.100 0.000 1.115 94 S CA -0.828 57.443 58.200 0.118 0.000 1.095 94 S CB 1.657 64.944 63.200 0.145 0.000 0.987 94 S HN 0.630 nan 8.310 nan 0.000 0.474 95 R N 1.751 122.306 120.500 0.092 0.000 2.428 95 R HA 0.383 4.723 4.340 -0.000 0.000 0.294 95 R C -0.517 175.781 176.300 -0.004 0.000 1.000 95 R CA -0.283 55.863 56.100 0.077 0.000 0.960 95 R CB 0.532 30.966 30.300 0.223 0.000 1.076 95 R HN 0.509 nan 8.270 nan 0.000 0.475 96 K N 3.461 123.845 120.400 -0.027 0.000 2.533 96 K HA 0.189 4.509 4.320 -0.000 0.000 0.207 96 K C -1.068 175.467 176.600 -0.108 0.000 1.052 96 K CA -0.448 55.814 56.287 -0.042 0.000 1.030 96 K CB 0.726 33.218 32.500 -0.014 0.000 1.522 96 K HN 0.627 nan 8.250 nan 0.000 0.543 97 D N 1.572 121.832 120.400 -0.234 0.000 2.417 97 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 97 D C -0.332 175.573 176.300 -0.658 0.000 1.166 97 D CA 0.293 53.975 54.000 -0.531 0.000 0.881 97 D CB 1.393 41.683 40.800 -0.850 0.000 1.164 97 D HN -0.015 nan 8.370 nan 0.000 0.467 98 V N 4.044 123.715 119.914 -0.404 0.000 2.569 98 V HA 0.257 4.377 4.120 -0.000 0.000 0.301 98 V C -0.538 175.557 176.094 0.002 0.000 1.044 98 V CA -0.869 61.304 62.300 -0.213 0.000 0.874 98 V CB 2.142 33.916 31.823 -0.082 0.000 1.002 98 V HN 0.302 nan 8.190 nan 0.000 0.424 99 L N 4.586 125.873 121.223 0.106 0.000 2.346 99 L HA 0.668 5.008 4.340 -0.000 0.000 0.276 99 L C -0.442 176.408 176.870 -0.033 0.000 1.006 99 L CA -0.007 54.911 54.840 0.130 0.000 0.817 99 L CB 1.840 44.029 42.059 0.216 0.000 1.272 99 L HN 0.748 nan 8.230 nan 0.000 0.421 100 N N 3.116 121.815 118.700 -0.002 0.000 2.573 100 N HA 0.432 5.172 4.740 -0.000 0.000 0.262 100 N C -1.427 174.098 175.510 0.026 0.000 1.029 100 N CA -0.510 52.536 53.050 -0.007 0.000 0.882 100 N CB 0.814 39.298 38.487 -0.005 0.000 1.204 100 N HN 0.629 nan 8.380 nan 0.000 0.519 101 Q N 2.046 121.872 119.800 0.044 0.000 2.340 101 Q HA 0.402 4.742 4.340 -0.000 0.000 0.268 101 Q C -0.921 175.111 176.000 0.054 0.000 1.031 101 Q CA -0.717 55.121 55.803 0.059 0.000 0.804 101 Q CB 1.621 30.436 28.738 0.127 0.000 1.286 101 Q HN 0.633 nan 8.270 nan 0.000 0.448 102 S N 3.795 119.519 115.700 0.040 0.000 2.632 102 S HA 0.805 5.275 4.470 -0.000 0.000 0.271 102 S C -0.122 174.483 174.600 0.008 0.000 1.260 102 S CA -0.682 57.543 58.200 0.040 0.000 1.010 102 S CB 0.737 63.958 63.200 0.034 0.000 0.965 102 S HN 0.803 nan 8.310 nan 0.000 0.534 103 I N 0.217 120.781 120.570 -0.009 0.000 2.715 103 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 103 I C -1.717 174.304 176.117 -0.161 0.000 1.371 103 I CA -0.435 60.776 61.300 -0.148 0.000 1.056 103 I CB 1.802 39.629 38.000 -0.287 0.000 1.339 103 I HN 0.679 nan 8.210 nan 0.000 0.425 104 S N 7.285 122.882 115.700 -0.173 0.000 2.461 104 S HA 0.539 5.009 4.470 -0.000 0.000 0.322 104 S C -0.619 173.884 174.600 -0.162 0.000 1.063 104 S CA -0.419 57.748 58.200 -0.055 0.000 1.120 104 S CB 0.320 63.516 63.200 -0.006 0.000 0.968 104 S HN 0.421 nan 8.310 nan 0.000 0.467 105 F N 1.983 121.934 119.950 0.001 0.000 2.495 105 F HA 0.165 4.692 4.527 -0.000 0.000 0.365 105 F C 1.522 177.291 175.800 -0.051 0.000 1.090 105 F CA -0.299 57.680 58.000 -0.035 0.000 1.235 105 F CB 0.108 39.049 39.000 -0.099 0.000 1.119 105 F HN 0.304 nan 8.300 nan 0.000 0.562 106 T N 3.774 118.377 114.554 0.081 0.000 2.834 106 T HA 0.381 4.731 4.350 -0.000 0.000 0.298 106 T C 0.465 175.185 174.700 0.035 0.000 0.966 106 T CA -0.541 61.582 62.100 0.039 0.000 1.141 106 T CB 0.471 69.349 68.868 0.017 0.000 0.905 106 T HN 0.759 nan 8.240 nan 0.000 0.535 107 A N 2.773 125.600 122.820 0.012 0.000 2.507 107 A HA 0.488 4.807 4.320 -0.000 0.000 0.235 107 A C 1.654 179.234 177.584 -0.008 0.000 1.070 107 A CA 0.166 52.199 52.037 -0.008 0.000 0.768 107 A CB -0.726 18.266 19.000 -0.013 0.000 1.011 107 A HN 1.710 nan 8.150 nan 0.000 0.502 108 G N 0.206 108.995 108.800 -0.018 0.000 2.168 108 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 108 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 108 G C 0.061 174.958 174.900 -0.005 0.000 0.997 108 G CA 0.884 45.976 45.100 -0.014 0.000 0.708 108 G HN 1.030 nan 8.290 nan 0.000 0.520 109 Q N -0.831 118.971 119.800 0.004 0.000 2.418 109 Q HA 0.428 4.768 4.340 -0.000 0.000 0.282 109 Q C -1.856 174.166 176.000 0.037 0.000 1.044 109 Q CA -0.996 54.820 55.803 0.022 0.000 0.813 109 Q CB 1.675 30.431 28.738 0.030 0.000 1.428 109 Q HN 0.149 nan 8.270 nan 0.000 0.402 110 D N 1.783 122.224 120.400 0.068 0.000 2.373 110 D HA 0.239 4.879 4.640 -0.000 0.000 0.227 110 D C -0.819 175.604 176.300 0.204 0.000 1.091 110 D CA 0.031 54.082 54.000 0.085 0.000 0.840 110 D CB 1.355 42.220 40.800 0.109 0.000 1.060 110 D HN 0.239 nan 8.370 nan 0.000 0.502 111 T N 2.235 116.886 114.554 0.163 0.000 2.869 111 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 111 T C -0.079 174.745 174.700 0.206 0.000 0.987 111 T CA -0.120 62.133 62.100 0.255 0.000 1.109 111 T CB 0.335 69.410 68.868 0.346 0.000 0.932 111 T HN 0.067 nan 8.240 nan 0.000 0.518 112 F N 2.447 122.485 119.950 0.147 0.000 2.449 112 F HA 0.549 5.076 4.527 -0.000 0.000 0.342 112 F C 0.117 176.093 175.800 0.294 0.000 1.127 112 F CA -1.212 56.915 58.000 0.212 0.000 0.975 112 F CB 0.995 40.174 39.000 0.298 0.000 1.146 112 F HN 0.345 nan 8.300 nan 0.000 0.444 113 I N 5.087 125.807 120.570 0.250 0.000 2.378 113 I HA 0.375 4.544 4.170 -0.000 0.000 0.291 113 I C -0.887 175.298 176.117 0.114 0.000 0.992 113 I CA -0.588 60.836 61.300 0.206 0.000 1.154 113 I CB 1.542 39.548 38.000 0.010 0.000 1.315 113 I HN 0.324 nan 8.210 nan 0.000 0.448 114 L N 6.672 127.993 121.223 0.164 0.000 2.313 114 L HA 0.506 4.846 4.340 -0.000 0.000 0.283 114 L C -0.555 176.404 176.870 0.147 0.000 1.013 114 L CA -0.766 54.102 54.840 0.046 0.000 0.816 114 L CB 1.705 43.701 42.059 -0.105 0.000 1.236 114 L HN 0.418 nan 8.230 nan 0.000 0.419 115 I N 3.484 124.083 120.570 0.049 0.000 2.307 115 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 115 I C 0.388 176.498 176.117 -0.011 0.000 1.054 115 I CA -0.015 61.321 61.300 0.061 0.000 1.218 115 I CB 0.927 38.928 38.000 0.002 0.000 1.398 115 I HN 0.580 nan 8.210 nan 0.000 0.475 116 A N 9.245 132.063 122.820 -0.004 0.000 2.384 116 A HA 0.823 5.142 4.320 -0.000 0.000 0.312 116 A C -2.288 175.048 177.584 -0.412 0.000 1.113 116 A CA -1.477 50.396 52.037 -0.274 0.000 0.779 116 A CB 1.354 20.125 19.000 -0.381 0.000 1.307 116 A HN 0.470 nan 8.150 nan 0.000 0.436 117 P HA 0.027 nan 4.420 nan 0.000 0.246 117 P C -0.100 176.915 177.300 -0.474 0.000 1.675 117 P CA 0.503 63.047 63.100 -0.928 0.000 0.908 117 P CB -1.135 29.909 31.700 -1.093 0.000 1.890 118 T N -1.757 112.703 114.554 -0.155 0.000 2.929 118 T HA 0.395 4.745 4.350 -0.000 0.000 0.331 118 T C -2.748 172.041 174.700 0.148 0.000 1.120 118 T CA -3.012 59.125 62.100 0.062 0.000 0.973 118 T CB 0.212 69.263 68.868 0.306 0.000 1.036 118 T HN -0.064 nan 8.240 nan 0.000 0.502 119 P HA 0.110 nan 4.420 nan 0.000 0.259 119 P C 1.327 178.690 177.300 0.105 0.000 1.155 119 P CA 1.606 64.685 63.100 -0.035 0.000 0.759 119 P CB -0.067 31.389 31.700 -0.408 0.000 0.753 120 G N 1.440 110.458 108.800 0.363 0.000 2.284 120 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.247 120 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.247 120 G C 0.007 175.151 174.900 0.407 0.000 1.012 120 G CA -0.001 45.395 45.100 0.494 0.000 0.618 120 G HN 0.566 nan 8.290 nan 0.000 0.521 121 V N 1.782 121.802 119.914 0.177 0.000 2.313 121 V HA 0.673 4.793 4.120 -0.000 0.000 0.278 121 V C 1.545 177.389 176.094 -0.416 0.000 1.017 121 V CA 0.293 62.479 62.300 -0.190 0.000 0.823 121 V CB 0.586 32.181 31.823 -0.380 0.000 1.010 121 V HN 0.885 nan 8.190 nan 0.000 0.443 122 A N 5.483 127.756 122.820 -0.911 0.000 1.870 122 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 122 A C 0.750 178.144 177.584 -0.315 0.000 1.224 122 A CA 2.575 53.916 52.037 -1.161 0.000 0.650 122 A CB -0.331 18.059 19.000 -1.016 0.000 0.836 122 A HN 1.266 nan 8.150 nan 0.000 0.454 123 Y N -6.349 113.730 120.300 -0.368 0.000 2.689 123 Y HA 0.600 5.150 4.550 -0.000 0.000 0.333 123 Y C -1.882 173.935 175.900 -0.139 0.000 1.208 123 Y CA -2.477 55.552 58.100 -0.118 0.000 1.055 123 Y CB 0.215 38.635 38.460 -0.068 0.000 1.304 123 Y HN 0.152 nan 8.280 nan 0.000 0.455 124 W N 1.844 123.244 121.300 0.166 0.000 2.739 124 W HA 0.761 5.421 4.660 -0.000 0.000 0.331 124 W C -0.568 176.185 176.519 0.390 0.000 1.049 124 W CA -0.586 56.848 57.345 0.147 0.000 1.234 124 W CB 2.110 31.640 29.460 0.117 0.000 1.404 124 W HN 0.809 nan 8.180 nan 0.000 0.477 125 S N 1.354 117.432 115.700 0.629 0.000 2.704 125 S HA 1.004 5.474 4.470 -0.000 0.000 0.296 125 S C -0.716 174.100 174.600 0.360 0.000 1.138 125 S CA -0.530 58.032 58.200 0.603 0.000 0.875 125 S CB 2.307 65.771 63.200 0.441 0.000 1.151 125 S HN 1.307 nan 8.310 nan 0.000 0.500 126 A N 0.591 123.471 122.820 0.100 0.000 2.583 126 A HA 0.743 5.063 4.320 -0.000 0.000 0.292 126 A C -0.780 176.732 177.584 -0.120 0.000 1.045 126 A CA -0.331 51.552 52.037 -0.256 0.000 0.672 126 A CB 0.712 19.107 19.000 -1.008 0.000 1.283 126 A HN 2.023 nan 8.150 nan 0.000 0.419 127 S N -0.166 115.466 115.700 -0.113 0.000 2.526 127 S HA 0.866 5.336 4.470 -0.000 0.000 0.293 127 S C -0.283 174.281 174.600 -0.059 0.000 1.092 127 S CA -0.095 58.100 58.200 -0.008 0.000 0.980 127 S CB 1.159 64.381 63.200 0.037 0.000 1.048 127 S HN 2.232 nan 8.310 nan 0.000 0.483 128 V N -1.792 118.115 119.914 -0.013 0.000 3.074 128 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 128 V C -2.926 173.171 176.094 0.004 0.000 1.117 128 V CA -3.002 59.272 62.300 -0.043 0.000 1.014 128 V CB 1.491 33.256 31.823 -0.096 0.000 1.057 128 V HN 0.787 nan 8.190 nan 0.000 0.438 129 P HA 0.157 nan 4.420 nan 0.000 0.268 129 P C 0.041 177.344 177.300 0.005 0.000 1.208 129 P CA 0.431 63.532 63.100 0.001 0.000 0.777 129 P CB 0.469 32.168 31.700 -0.002 0.000 0.875 130 A N 1.970 124.791 122.820 0.001 0.000 2.587 130 A HA 0.325 4.645 4.320 -0.000 0.000 0.235 130 A C 1.566 179.143 177.584 -0.012 0.000 1.044 130 A CA 0.923 52.956 52.037 -0.008 0.000 0.754 130 A CB -1.615 17.377 19.000 -0.013 0.000 0.968 130 A HN 0.941 nan 8.150 nan 0.000 0.509 131 G N 1.466 110.246 108.800 -0.032 0.000 2.159 131 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.256 131 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.256 131 G C 0.546 175.429 174.900 -0.029 0.000 0.977 131 G CA 1.322 46.404 45.100 -0.030 0.000 0.652 131 G HN 2.308 nan 8.290 nan 0.000 0.531 132 T N -2.587 111.928 114.554 -0.065 0.000 2.762 132 T HA 0.866 5.216 4.350 -0.000 0.000 0.272 132 T C -0.281 174.290 174.700 -0.215 0.000 0.982 132 T CA -0.855 61.239 62.100 -0.010 0.000 1.013 132 T CB 2.337 71.229 68.868 0.039 0.000 1.309 132 T HN 0.506 nan 8.240 nan 0.000 0.572 133 F N -0.469 119.488 119.950 0.012 0.000 2.675 133 F HA 0.662 5.189 4.527 -0.000 0.000 0.324 133 F C -2.492 173.154 175.800 -0.257 0.000 1.106 133 F CA -2.440 55.463 58.000 -0.162 0.000 0.970 133 F CB 1.207 40.208 39.000 0.002 0.000 1.385 133 F HN 0.383 nan 8.300 nan 0.000 0.489 134 P HA 0.212 nan 4.420 nan 0.000 0.269 134 P C -0.616 176.727 177.300 0.071 0.000 1.217 134 P CA 0.158 63.155 63.100 -0.171 0.000 0.783 134 P CB 0.558 32.106 31.700 -0.254 0.000 0.898 135 T N -3.548 111.046 114.554 0.067 0.000 2.681 135 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 135 T C 1.048 175.817 174.700 0.115 0.000 1.157 135 T CA -0.478 61.684 62.100 0.102 0.000 1.025 135 T CB 0.433 69.333 68.868 0.052 0.000 1.441 135 T HN 0.083 nan 8.240 nan 0.000 0.504 136 S N 0.628 116.378 115.700 0.084 0.000 2.392 136 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 136 S C 2.297 176.933 174.600 0.059 0.000 1.041 136 S CA 1.455 59.698 58.200 0.071 0.000 1.026 136 S CB -1.044 62.178 63.200 0.036 0.000 0.845 136 S HN 1.018 nan 8.310 nan 0.000 0.465 137 A N 0.995 123.834 122.820 0.032 0.000 2.119 137 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 137 A C 1.203 178.776 177.584 -0.018 0.000 1.153 137 A CA 0.642 52.682 52.037 0.006 0.000 0.692 137 A CB -0.492 18.503 19.000 -0.008 0.000 0.799 137 A HN 0.419 nan 8.150 nan 0.000 0.458 138 T N 1.263 115.801 114.554 -0.027 0.000 2.869 138 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 138 T C -0.305 174.347 174.700 -0.079 0.000 0.987 138 T CA 0.190 62.210 62.100 -0.133 0.000 1.109 138 T CB 1.144 69.840 68.868 -0.286 0.000 0.932 138 T HN 0.159 nan 8.240 nan 0.000 0.518 139 T N 3.409 117.874 114.554 -0.148 0.000 2.881 139 T HA 0.456 4.805 4.350 -0.000 0.000 0.291 139 T C -0.621 174.028 174.700 -0.084 0.000 0.990 139 T CA -0.500 61.590 62.100 -0.016 0.000 0.976 139 T CB 0.359 69.246 68.868 0.032 0.000 0.970 139 T HN 0.350 nan 8.240 nan 0.000 0.438 140 F N 3.253 123.227 119.950 0.040 0.000 2.410 140 F HA 0.399 4.926 4.527 -0.000 0.000 0.348 140 F C 1.113 177.079 175.800 0.276 0.000 1.106 140 F CA -0.561 57.505 58.000 0.109 0.000 1.163 140 F CB 0.903 39.949 39.000 0.077 0.000 1.129 140 F HN 0.378 nan 8.300 nan 0.000 0.516 141 N N 4.705 123.647 118.700 0.403 0.000 2.370 141 N HA 0.412 5.152 4.740 -0.000 0.000 0.303 141 N C -2.805 172.802 175.510 0.160 0.000 1.103 141 N CA -1.416 51.798 53.050 0.274 0.000 0.848 141 N CB 2.150 40.687 38.487 0.083 0.000 1.235 141 N HN 0.213 nan 8.380 nan 0.000 0.496 142 P HA 0.312 nan 4.420 nan 0.000 0.285 142 P C -0.919 175.989 177.300 -0.654 0.000 1.269 142 P CA -0.463 62.151 63.100 -0.811 0.000 0.844 142 P CB 1.545 32.378 31.700 -1.444 0.000 1.094 143 V N 2.215 121.616 119.914 -0.855 0.000 2.398 143 V HA 0.215 4.335 4.120 -0.000 0.000 0.282 143 V C 0.423 176.114 176.094 -0.672 0.000 1.014 143 V CA -0.761 61.086 62.300 -0.755 0.000 0.838 143 V CB 0.544 31.671 31.823 -1.161 0.000 1.018 143 V HN 0.527 nan 8.190 nan 0.000 0.432 144 N N 3.098 121.525 118.700 -0.454 0.000 2.444 144 N HA 0.287 5.027 4.740 -0.000 0.000 0.255 144 N C -0.673 174.739 175.510 -0.164 0.000 1.255 144 N CA -0.300 52.578 53.050 -0.287 0.000 0.933 144 N CB 1.197 39.608 38.487 -0.126 0.000 1.143 144 N HN 0.500 nan 8.380 nan 0.000 0.453 145 Y N 0.465 120.764 120.300 -0.002 0.000 2.326 145 Y HA 0.144 4.694 4.550 -0.000 0.000 0.333 145 Y C -1.373 174.556 175.900 0.049 0.000 1.240 145 Y CA -1.646 56.467 58.100 0.022 0.000 1.365 145 Y CB 0.512 39.009 38.460 0.062 0.000 1.289 145 Y HN 0.356 nan 8.280 nan 0.000 0.548 146 P HA 0.024 nan 4.420 nan 0.000 0.270 146 P C 0.411 177.789 177.300 0.130 0.000 1.223 146 P CA 0.799 63.976 63.100 0.129 0.000 0.785 146 P CB 0.728 32.476 31.700 0.080 0.000 0.923 147 G N 0.843 109.706 108.800 0.106 0.000 2.143 147 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.249 147 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.249 147 G C 0.551 175.499 174.900 0.080 0.000 0.981 147 G CA 0.225 45.364 45.100 0.066 0.000 0.665 147 G HN 0.489 nan 8.290 nan 0.000 0.528 148 F N 2.341 122.327 119.950 0.060 0.000 2.043 148 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 148 F C 2.959 178.821 175.800 0.103 0.000 1.118 148 F CA 3.556 61.644 58.000 0.146 0.000 1.202 148 F CB -0.477 38.600 39.000 0.128 0.000 0.965 148 F HN 0.335 nan 8.300 nan 0.000 0.482 149 T N -1.990 112.775 114.554 0.353 0.000 2.737 149 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 149 T C 1.995 176.700 174.700 0.008 0.000 1.040 149 T CA 1.559 63.783 62.100 0.207 0.000 1.142 149 T CB -1.058 67.903 68.868 0.154 0.000 0.861 149 T HN 0.316 nan 8.240 nan 0.000 0.456 150 S N 1.014 116.686 115.700 -0.047 0.000 2.442 150 S HA 0.126 4.596 4.470 -0.000 0.000 0.236 150 S C 1.921 176.367 174.600 -0.256 0.000 1.007 150 S CA 1.048 59.179 58.200 -0.116 0.000 0.965 150 S CB -0.334 62.811 63.200 -0.090 0.000 0.773 150 S HN 0.473 nan 8.310 nan 0.000 0.504 151 M N -1.031 118.282 119.600 -0.478 0.000 2.838 151 M HA 0.298 4.778 4.480 -0.000 0.000 0.251 151 M C 0.216 175.981 176.300 -0.891 0.000 1.393 151 M CA 0.742 55.522 55.300 -0.867 0.000 1.196 151 M CB 0.385 32.070 32.600 -1.526 0.000 1.276 151 M HN 0.241 nan 8.290 nan 0.000 0.541 152 F N 0.971 120.691 119.950 -0.383 0.000 2.684 152 F HA 0.434 4.961 4.527 -0.000 0.000 0.298 152 F C 1.316 177.047 175.800 -0.115 0.000 1.120 152 F CA -0.214 57.583 58.000 -0.339 0.000 1.332 152 F CB -0.203 38.378 39.000 -0.699 0.000 0.986 152 F HN 0.274 nan 8.300 nan 0.000 0.524 153 G N 1.337 110.165 108.800 0.047 0.000 2.692 153 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.248 153 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.248 153 G C 0.649 175.647 174.900 0.163 0.000 1.340 153 G CA 0.206 45.359 45.100 0.090 0.000 0.896 153 G HN 0.351 nan 8.290 nan 0.000 0.570 154 T N -2.342 112.284 114.554 0.121 0.000 3.084 154 T HA 0.535 4.885 4.350 -0.000 0.000 0.270 154 T C 0.749 175.510 174.700 0.101 0.000 1.008 154 T CA 1.268 63.437 62.100 0.115 0.000 0.900 154 T CB 0.188 69.100 68.868 0.074 0.000 1.084 154 T HN 1.915 nan 8.240 nan 0.000 0.538 155 T N -1.037 113.581 114.554 0.107 0.000 2.903 155 T HA 0.484 4.834 4.350 -0.000 0.000 0.299 155 T C 1.050 175.814 174.700 0.108 0.000 1.093 155 T CA -0.025 62.129 62.100 0.089 0.000 1.002 155 T CB 1.890 70.798 68.868 0.066 0.000 1.127 155 T HN 0.005 nan 8.240 nan 0.000 0.488 156 S N 0.457 116.215 115.700 0.098 0.000 2.584 156 S HA -0.048 4.422 4.470 -0.000 0.000 0.240 156 S C 1.336 175.993 174.600 0.096 0.000 0.975 156 S CA 0.952 59.215 58.200 0.106 0.000 0.949 156 S CB -1.163 62.092 63.200 0.092 0.000 0.761 156 S HN 1.169 nan 8.310 nan 0.000 0.536 157 T N -3.038 111.566 114.554 0.084 0.000 3.228 157 T HA 0.414 4.764 4.350 -0.000 0.000 0.278 157 T C 0.519 175.262 174.700 0.072 0.000 1.014 157 T CA -0.371 61.773 62.100 0.073 0.000 0.904 157 T CB 0.211 69.113 68.868 0.057 0.000 1.110 157 T HN 0.181 nan 8.240 nan 0.000 0.541 158 S N 0.944 116.696 115.700 0.087 0.000 2.664 158 S HA 0.261 4.731 4.470 -0.000 0.000 0.245 158 S C 1.567 176.230 174.600 0.106 0.000 1.019 158 S CA -0.732 57.517 58.200 0.082 0.000 0.996 158 S CB 0.155 63.401 63.200 0.076 0.000 0.878 158 S HN 0.285 nan 8.310 nan 0.000 0.493 159 R N 1.670 122.245 120.500 0.125 0.000 2.080 159 R HA 0.084 4.424 4.340 -0.000 0.000 0.222 159 R C 2.069 178.475 176.300 0.177 0.000 1.107 159 R CA 1.256 57.462 56.100 0.176 0.000 0.980 159 R CB -1.463 28.906 30.300 0.115 0.000 0.879 159 R HN 0.489 nan 8.270 nan 0.000 0.439 160 S N 0.997 116.769 115.700 0.120 0.000 2.720 160 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 160 S C 0.727 175.360 174.600 0.055 0.000 0.958 160 S CA 0.273 58.532 58.200 0.099 0.000 0.943 160 S CB 0.019 63.272 63.200 0.088 0.000 0.779 160 S HN 0.029 nan 8.310 nan 0.000 0.526 161 D N 1.902 122.327 120.400 0.042 0.000 2.144 161 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 161 D C 2.203 178.487 176.300 -0.026 0.000 0.978 161 D CA 1.260 55.263 54.000 0.007 0.000 0.833 161 D CB 0.008 40.811 40.800 0.004 0.000 0.961 161 D HN 0.569 nan 8.370 nan 0.000 0.470 162 Q N -0.696 119.069 119.800 -0.059 0.000 2.442 162 Q HA 0.147 4.487 4.340 -0.000 0.000 0.228 162 Q C 0.147 176.097 176.000 -0.083 0.000 0.902 162 Q CA 0.192 55.936 55.803 -0.099 0.000 0.933 162 Q CB 1.523 30.149 28.738 -0.188 0.000 1.071 162 Q HN 0.175 nan 8.270 nan 0.000 0.562 163 V N -1.649 118.214 119.914 -0.086 0.000 2.864 163 V HA 0.487 4.607 4.120 -0.000 0.000 0.314 163 V C 0.471 176.610 176.094 0.074 0.000 1.073 163 V CA -0.186 62.099 62.300 -0.025 0.000 0.956 163 V CB 1.774 33.518 31.823 -0.132 0.000 1.023 163 V HN 0.174 nan 8.190 nan 0.000 0.435 164 S N 1.451 117.205 115.700 0.091 0.000 2.527 164 S HA 0.324 4.794 4.470 -0.000 0.000 0.227 164 S C 0.709 175.402 174.600 0.154 0.000 1.059 164 S CA 0.471 58.732 58.200 0.101 0.000 0.919 164 S CB 0.049 63.275 63.200 0.043 0.000 0.805 164 S HN 1.043 nan 8.310 nan 0.000 0.500 165 S N 0.687 116.468 115.700 0.135 0.000 2.667 165 S HA 0.846 5.316 4.470 -0.000 0.000 0.292 165 S C -1.005 173.822 174.600 0.378 0.000 1.126 165 S CA -0.898 57.399 58.200 0.161 0.000 0.881 165 S CB 1.498 64.607 63.200 -0.152 0.000 1.132 165 S HN 0.682 nan 8.310 nan 0.000 0.492 166 F N -1.064 119.039 119.950 0.254 0.000 2.662 166 F HA 0.858 5.385 4.527 -0.000 0.000 0.312 166 F C -1.067 174.908 175.800 0.292 0.000 1.113 166 F CA -1.204 56.939 58.000 0.238 0.000 0.951 166 F CB 1.525 40.578 39.000 0.087 0.000 1.344 166 F HN 0.517 nan 8.300 nan 0.000 0.462 167 R N 1.702 122.310 120.500 0.180 0.000 2.515 167 R HA 0.413 4.753 4.340 -0.000 0.000 0.291 167 R C -2.141 174.215 176.300 0.093 0.000 1.046 167 R CA -0.704 55.417 56.100 0.034 0.000 0.914 167 R CB 1.470 31.688 30.300 -0.137 0.000 1.191 167 R HN 0.809 nan 8.270 nan 0.000 0.435 168 Y N 1.249 121.626 120.300 0.129 0.000 2.309 168 Y HA 0.271 4.821 4.550 -0.000 0.000 0.327 168 Y C 1.003 177.012 175.900 0.182 0.000 1.172 168 Y CA 0.657 58.838 58.100 0.134 0.000 1.280 168 Y CB 1.901 40.431 38.460 0.117 0.000 1.234 168 Y HN 0.787 nan 8.280 nan 0.000 0.512 169 A N 1.691 124.675 122.820 0.274 0.000 2.108 169 A HA 0.340 4.660 4.320 -0.000 0.000 0.206 169 A C 0.053 177.742 177.584 0.174 0.000 1.212 169 A CA 0.727 52.924 52.037 0.266 0.000 0.843 169 A CB 0.051 19.141 19.000 0.150 0.000 0.902 169 A HN 0.592 nan 8.150 nan 0.000 0.477 170 S N -2.489 113.317 115.700 0.176 0.000 2.578 170 S HA 0.624 5.094 4.470 -0.000 0.000 0.272 170 S C -0.070 174.635 174.600 0.174 0.000 1.145 170 S CA -0.709 57.549 58.200 0.097 0.000 0.835 170 S CB 0.841 64.002 63.200 -0.065 0.000 1.104 170 S HN -0.023 nan 8.310 nan 0.000 0.458 171 M N 1.026 120.691 119.600 0.108 0.000 2.547 171 M HA 0.462 4.942 4.480 -0.000 0.000 0.151 171 M C -0.730 175.675 176.300 0.175 0.000 1.481 171 M CA 0.416 55.798 55.300 0.136 0.000 1.387 171 M CB -1.533 31.090 32.600 0.038 0.000 0.782 171 M HN 0.951 nan 8.290 nan 0.000 0.480 172 N N -0.468 118.284 118.700 0.087 0.000 4.073 172 N HA -0.075 4.665 4.740 -0.000 0.000 0.298 172 N C -1.083 174.559 175.510 0.219 0.000 2.176 172 N CA 0.099 53.223 53.050 0.124 0.000 2.735 172 N CB -0.464 38.257 38.487 0.391 0.000 0.403 172 N HN 0.347 nan 8.380 nan 0.000 0.602 173 V N 0.227 120.141 119.914 0.001 0.000 3.012 173 V HA 0.983 5.103 4.120 -0.000 0.000 0.307 173 V C -0.210 175.881 176.094 -0.004 0.000 1.166 173 V CA 0.205 62.523 62.300 0.029 0.000 0.974 173 V CB 2.184 33.971 31.823 -0.060 0.000 1.040 173 V HN 1.031 nan 8.190 nan 0.000 0.428 174 G N 4.870 113.755 108.800 0.142 0.000 2.701 174 G HA2 0.697 4.657 3.960 -0.000 0.000 0.300 174 G HA3 0.697 4.657 3.960 -0.000 0.000 0.300 174 G C -1.606 173.181 174.900 -0.189 0.000 1.410 174 G CA -0.533 44.623 45.100 0.092 0.000 1.014 174 G HN 0.758 nan 8.290 nan 0.000 0.509 175 I N 1.828 122.138 120.570 -0.434 0.000 2.390 175 I HA 0.250 4.420 4.170 -0.000 0.000 0.283 175 I C -1.081 174.710 176.117 -0.543 0.000 1.016 175 I CA -0.716 60.396 61.300 -0.312 0.000 1.151 175 I CB 1.408 39.302 38.000 -0.178 0.000 1.293 175 I HN 0.407 nan 8.210 nan 0.000 0.458 176 Y N 6.927 127.230 120.300 0.005 0.000 2.504 176 Y HA 0.353 4.903 4.550 -0.000 0.000 0.339 176 Y C -2.203 173.661 175.900 -0.060 0.000 0.974 176 Y CA -2.793 55.294 58.100 -0.022 0.000 1.232 176 Y CB 0.507 38.987 38.460 0.034 0.000 1.108 176 Y HN 0.376 nan 8.280 nan 0.000 0.509 177 P HA -0.043 nan 4.420 nan 0.000 0.265 177 P C 0.641 177.952 177.300 0.018 0.000 1.187 177 P CA 0.592 63.588 63.100 -0.173 0.000 0.766 177 P CB 0.721 32.181 31.700 -0.400 0.000 0.820 178 T N -2.468 112.153 114.554 0.112 0.000 3.058 178 T HA 0.186 4.536 4.350 -0.000 0.000 0.278 178 T C 0.515 175.306 174.700 0.152 0.000 0.974 178 T CA -0.229 61.946 62.100 0.125 0.000 0.893 178 T CB -0.204 68.744 68.868 0.133 0.000 1.138 178 T HN 0.203 nan 8.240 nan 0.000 0.529 179 S N 3.412 119.241 115.700 0.215 0.000 2.608 179 S HA 0.442 4.912 4.470 -0.000 0.000 0.261 179 S C 0.394 175.112 174.600 0.196 0.000 1.314 179 S CA -0.801 57.542 58.200 0.239 0.000 0.992 179 S CB 0.353 63.772 63.200 0.365 0.000 0.935 179 S HN 0.813 nan 8.310 nan 0.000 0.564 180 N N -0.269 118.552 118.700 0.202 0.000 2.434 180 N HA 0.224 4.964 4.740 -0.000 0.000 0.266 180 N C 0.181 175.866 175.510 0.291 0.000 1.223 180 N CA -0.698 52.460 53.050 0.180 0.000 0.972 180 N CB 0.054 38.618 38.487 0.128 0.000 1.207 180 N HN 0.496 nan 8.380 nan 0.000 0.525 181 L N -1.223 120.150 121.223 0.249 0.000 2.610 181 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 181 L C 1.064 178.103 176.870 0.282 0.000 1.149 181 L CA 0.467 55.533 54.840 0.377 0.000 0.872 181 L CB -0.414 41.787 42.059 0.238 0.000 0.992 181 L HN 0.603 nan 8.230 nan 0.000 0.447 182 M N -1.104 118.591 119.600 0.158 0.000 2.308 182 M HA 0.081 4.561 4.480 -0.000 0.000 0.269 182 M C 1.305 177.578 176.300 -0.046 0.000 1.040 182 M CA 0.854 56.171 55.300 0.029 0.000 1.024 182 M CB 0.499 33.122 32.600 0.037 0.000 1.465 182 M HN 0.108 nan 8.290 nan 0.000 0.517 183 Q N -0.978 118.819 119.800 -0.005 0.000 2.126 183 Q HA 0.235 4.574 4.340 -0.000 0.000 0.233 183 Q C 0.099 176.066 176.000 -0.056 0.000 0.788 183 Q CA -0.119 55.657 55.803 -0.045 0.000 0.968 183 Q CB 0.534 29.287 28.738 0.024 0.000 1.163 183 Q HN 0.461 nan 8.270 nan 0.000 0.471 184 F N 1.337 121.314 119.950 0.044 0.000 2.435 184 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 184 F C 0.077 175.879 175.800 0.004 0.000 1.220 184 F CA -0.677 57.345 58.000 0.037 0.000 1.241 184 F CB 0.487 39.595 39.000 0.180 0.000 1.234 184 F HN -0.079 nan 8.300 nan 0.000 0.569 185 A N 0.361 123.192 122.820 0.019 0.000 2.566 185 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 185 A C -0.278 177.336 177.584 0.050 0.000 1.071 185 A CA -0.260 51.727 52.037 -0.084 0.000 0.658 185 A CB 0.524 19.426 19.000 -0.163 0.000 1.285 185 A HN 2.612 nan 8.150 nan 0.000 0.427 186 G N -0.761 108.068 108.800 0.047 0.000 2.610 186 G HA2 0.553 4.513 3.960 -0.000 0.000 0.304 186 G HA3 0.553 4.513 3.960 -0.000 0.000 0.304 186 G C -0.053 174.902 174.900 0.091 0.000 1.309 186 G CA 0.251 45.360 45.100 0.015 0.000 0.906 186 G HN 2.729 nan 8.290 nan 0.000 0.521 187 S N -1.489 114.230 115.700 0.030 0.000 2.661 187 S HA 0.854 5.324 4.470 -0.000 0.000 0.285 187 S C -0.706 173.906 174.600 0.021 0.000 1.138 187 S CA -0.738 57.483 58.200 0.035 0.000 0.855 187 S CB 2.236 65.422 63.200 -0.023 0.000 1.136 187 S HN 1.252 nan 8.310 nan 0.000 0.484 188 I N 1.509 122.075 120.570 -0.008 0.000 2.447 188 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 188 I C -0.881 175.219 176.117 -0.029 0.000 1.023 188 I CA -0.442 60.856 61.300 -0.003 0.000 1.083 188 I CB 2.339 40.365 38.000 0.043 0.000 1.245 188 I HN 0.706 nan 8.210 nan 0.000 0.434 189 T N 5.248 119.824 114.554 0.037 0.000 2.841 189 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 189 T C -0.450 174.416 174.700 0.277 0.000 1.000 189 T CA -0.634 61.553 62.100 0.144 0.000 0.977 189 T CB 2.439 71.438 68.868 0.219 0.000 0.979 189 T HN 0.192 nan 8.240 nan 0.000 0.446 190 V N 3.550 123.704 119.914 0.400 0.000 2.623 190 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 190 V C -1.216 175.157 176.094 0.464 0.000 1.054 190 V CA -0.987 61.505 62.300 0.320 0.000 0.882 190 V CB 1.469 33.453 31.823 0.268 0.000 1.002 190 V HN 1.043 nan 8.190 nan 0.000 0.424 191 W N 3.646 125.010 121.300 0.107 0.000 3.062 191 W HA 0.817 5.477 4.660 -0.000 0.000 0.336 191 W C -1.285 175.284 176.519 0.083 0.000 1.224 191 W CA -1.050 56.353 57.345 0.098 0.000 1.159 191 W CB 1.382 30.904 29.460 0.103 0.000 1.454 191 W HN 0.275 nan 8.180 nan 0.000 0.569 192 K N 1.694 122.251 120.400 0.261 0.000 2.221 192 K HA 0.643 4.963 4.320 -0.000 0.000 0.258 192 K C -1.321 175.377 176.600 0.164 0.000 0.944 192 K CA -0.632 55.721 56.287 0.109 0.000 0.823 192 K CB 2.065 34.615 32.500 0.084 0.000 1.113 192 K HN 0.577 nan 8.250 nan 0.000 0.431 193 C N 3.191 122.547 119.300 0.093 0.000 2.379 193 C HA 0.339 4.799 4.460 -0.000 0.000 0.323 193 C C -1.768 173.281 174.990 0.098 0.000 1.262 193 C CA -1.453 57.641 59.018 0.127 0.000 1.581 193 C CB 1.295 29.113 27.740 0.130 0.000 2.221 193 C HN 0.624 nan 8.230 nan 0.000 0.497 194 P HA 0.045 nan 4.420 nan 0.000 0.237 194 P C -0.144 177.211 177.300 0.092 0.000 1.723 194 P CA 0.307 63.456 63.100 0.082 0.000 0.882 194 P CB -0.240 31.498 31.700 0.063 0.000 1.810 195 V N 1.645 121.638 119.914 0.132 0.000 2.450 195 V HA -0.008 4.112 4.120 -0.000 0.000 0.281 195 V C 0.999 177.231 176.094 0.231 0.000 1.019 195 V CA 0.639 63.022 62.300 0.139 0.000 1.062 195 V CB -0.409 31.556 31.823 0.237 0.000 0.979 195 V HN 0.237 nan 8.190 nan 0.000 0.477 196 K N 4.772 125.184 120.400 0.021 0.000 2.281 196 K HA 0.654 4.974 4.320 -0.000 0.000 0.242 196 K C -0.787 175.604 176.600 -0.348 0.000 0.971 196 K CA -0.942 55.338 56.287 -0.010 0.000 0.834 196 K CB 2.771 35.280 32.500 0.015 0.000 1.181 196 K HN 0.529 nan 8.250 nan 0.000 0.435 197 L N 1.267 122.218 121.223 -0.453 0.000 2.265 197 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 197 L C -0.207 176.533 176.870 -0.216 0.000 1.033 197 L CA 0.153 54.683 54.840 -0.516 0.000 0.814 197 L CB 1.333 43.000 42.059 -0.654 0.000 1.203 197 L HN 0.702 nan 8.230 nan 0.000 0.423 198 S N 2.933 118.534 115.700 -0.165 0.000 3.831 198 S HA 0.634 5.104 4.470 -0.000 0.000 0.222 198 S C -0.337 174.262 174.600 -0.003 0.000 1.036 198 S CA 0.123 58.285 58.200 -0.064 0.000 1.519 198 S CB 1.586 64.748 63.200 -0.064 0.000 1.039 198 S HN 0.776 nan 8.310 nan 0.000 0.690 199 T N 0.304 114.853 114.554 -0.008 0.000 3.097 199 T HA 0.520 4.870 4.350 -0.000 0.000 0.332 199 T C -1.824 172.863 174.700 -0.022 0.000 1.269 199 T CA -0.444 61.657 62.100 0.002 0.000 1.076 199 T CB 1.129 69.999 68.868 0.004 0.000 1.209 199 T HN 0.513 nan 8.240 nan 0.000 0.474 200 V N 5.442 125.343 119.914 -0.022 0.000 2.581 200 V HA 0.822 4.942 4.120 -0.000 0.000 0.303 200 V C -0.713 175.327 176.094 -0.091 0.000 1.041 200 V CA -0.443 61.855 62.300 -0.003 0.000 0.907 200 V CB 1.668 33.544 31.823 0.088 0.000 0.994 200 V HN 1.074 nan 8.190 nan 0.000 0.442 201 Q N 5.938 125.691 119.800 -0.078 0.000 2.330 201 Q HA 0.709 5.049 4.340 -0.000 0.000 0.269 201 Q C -1.646 174.304 176.000 -0.083 0.000 1.022 201 Q CA -0.658 55.023 55.803 -0.204 0.000 0.796 201 Q CB 2.083 30.739 28.738 -0.136 0.000 1.271 201 Q HN 0.742 nan 8.270 nan 0.000 0.450 202 F N -0.207 119.729 119.950 -0.023 0.000 2.645 202 F HA 0.809 5.336 4.527 -0.000 0.000 0.310 202 F C -3.075 172.714 175.800 -0.017 0.000 1.102 202 F CA -2.898 55.090 58.000 -0.019 0.000 0.952 202 F CB 1.036 40.024 39.000 -0.020 0.000 1.326 202 F HN 0.363 nan 8.300 nan 0.000 0.456 203 P HA 0.515 nan 4.420 nan 0.000 0.284 203 P C -1.410 176.028 177.300 0.230 0.000 1.258 203 P CA -0.486 62.715 63.100 0.169 0.000 0.824 203 P CB 2.582 34.337 31.700 0.093 0.000 1.038 204 V N 1.404 121.409 119.914 0.151 0.000 2.638 204 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 204 V C 0.662 176.795 176.094 0.065 0.000 1.052 204 V CA -0.928 61.447 62.300 0.125 0.000 0.885 204 V CB 1.695 33.609 31.823 0.152 0.000 0.999 204 V HN 0.660 nan 8.190 nan 0.000 0.424 205 A N 3.268 126.114 122.820 0.044 0.000 3.051 205 A HA 0.486 4.806 4.320 -0.000 0.000 0.257 205 A C 0.868 178.466 177.584 0.023 0.000 1.785 205 A CA 0.113 52.166 52.037 0.027 0.000 1.420 205 A CB -0.974 18.037 19.000 0.018 0.000 1.063 205 A HN 0.947 nan 8.150 nan 0.000 0.630 206 T N -2.091 112.478 114.554 0.025 0.000 2.884 206 T HA 0.522 4.872 4.350 -0.000 0.000 0.277 206 T C -0.588 174.120 174.700 0.014 0.000 0.976 206 T CA -0.652 61.460 62.100 0.019 0.000 0.956 206 T CB 1.342 70.222 68.868 0.021 0.000 1.113 206 T HN 0.252 nan 8.240 nan 0.000 0.554 207 D N 1.803 122.209 120.400 0.011 0.000 2.441 207 D HA 0.474 5.114 4.640 -0.000 0.000 0.231 207 D C -1.689 174.615 176.300 0.007 0.000 1.073 207 D CA -1.440 52.565 54.000 0.008 0.000 0.850 207 D CB 0.581 41.385 40.800 0.007 0.000 1.062 207 D HN 0.472 nan 8.370 nan 0.000 0.524 208 P HA 0.490 nan 4.420 nan 0.000 0.293 208 P C -0.830 176.475 177.300 0.008 0.000 1.304 208 P CA -0.781 62.322 63.100 0.006 0.000 0.767 208 P CB 0.525 32.227 31.700 0.004 0.000 1.247 209 A N 0.367 123.193 122.820 0.009 0.000 2.462 209 A HA 0.519 4.839 4.320 -0.000 0.000 0.243 209 A C 0.646 178.236 177.584 0.010 0.000 1.076 209 A CA 0.238 52.283 52.037 0.013 0.000 0.773 209 A CB -0.599 18.410 19.000 0.014 0.000 1.010 209 A HN 0.721 nan 8.150 nan 0.000 0.493 210 T N -0.920 113.642 114.554 0.014 0.000 2.887 210 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 210 T C -0.195 174.506 174.700 0.001 0.000 1.087 210 T CA -0.539 61.562 62.100 0.002 0.000 1.009 210 T CB 1.610 70.477 68.868 -0.002 0.000 1.203 210 T HN 0.675 nan 8.240 nan 0.000 0.518 211 S N 0.177 115.858 115.700 -0.030 0.000 2.482 211 S HA 0.707 5.177 4.470 -0.000 0.000 0.303 211 S C -0.335 174.176 174.600 -0.149 0.000 1.091 211 S CA -0.577 57.584 58.200 -0.065 0.000 1.057 211 S CB 1.174 64.335 63.200 -0.066 0.000 1.031 211 S HN 0.779 nan 8.310 nan 0.000 0.485 212 S N 2.124 117.641 115.700 -0.304 0.000 2.713 212 S HA 0.785 5.255 4.470 -0.000 0.000 0.283 212 S C -1.249 173.020 174.600 -0.552 0.000 1.161 212 S CA -0.538 57.367 58.200 -0.492 0.000 0.999 212 S CB 1.076 63.778 63.200 -0.829 0.000 1.039 212 S HN 0.605 nan 8.310 nan 0.000 0.548 213 L N 2.530 123.488 121.223 -0.441 0.000 2.580 213 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 213 L C -1.203 175.497 176.870 -0.283 0.000 0.955 213 L CA -0.302 54.343 54.840 -0.326 0.000 0.886 213 L CB 1.431 43.364 42.059 -0.210 0.000 1.263 213 L HN 0.495 nan 8.230 nan 0.000 0.406 214 V N -0.097 119.676 119.914 -0.235 0.000 3.159 214 V HA 0.636 4.756 4.120 -0.000 0.000 0.308 214 V C -0.441 175.608 176.094 -0.075 0.000 1.190 214 V CA -0.927 61.270 62.300 -0.172 0.000 1.037 214 V CB 1.803 33.590 31.823 -0.060 0.000 1.060 214 V HN 0.644 nan 8.190 nan 0.000 0.437 215 H N 1.822 120.870 119.070 -0.038 0.000 2.928 215 H HA 0.559 5.115 4.556 -0.000 0.000 0.338 215 H C 0.109 175.391 175.328 -0.077 0.000 1.047 215 H CA 0.845 56.858 56.048 -0.058 0.000 1.435 215 H CB 0.917 30.650 29.762 -0.049 0.000 1.428 215 H HN 0.988 nan 8.280 nan 0.000 0.590 216 T N 2.193 116.754 114.554 0.011 0.000 2.971 216 T HA 0.228 4.578 4.350 -0.000 0.000 0.304 216 T C -0.117 174.461 174.700 -0.203 0.000 1.038 216 T CA -0.993 61.057 62.100 -0.083 0.000 1.007 216 T CB 1.628 70.459 68.868 -0.061 0.000 1.055 216 T HN 0.094 nan 8.240 nan 0.000 0.451 217 L N 3.871 124.917 121.223 -0.294 0.000 2.342 217 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 217 L C 0.519 177.206 176.870 -0.305 0.000 1.095 217 L CA -0.356 54.225 54.840 -0.432 0.000 0.843 217 L CB 0.150 41.878 42.059 -0.552 0.000 1.201 217 L HN 0.719 nan 8.230 nan 0.000 0.445 218 V N 1.661 121.427 119.914 -0.246 0.000 2.649 218 V HA 0.848 4.968 4.120 -0.000 0.000 0.292 218 V C 1.007 177.015 176.094 -0.145 0.000 1.055 218 V CA 0.295 62.497 62.300 -0.163 0.000 1.023 218 V CB 0.835 32.591 31.823 -0.110 0.000 0.992 218 V HN 0.961 nan 8.190 nan 0.000 0.480 219 G N 3.112 111.844 108.800 -0.114 0.000 2.213 219 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 219 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 219 G C 0.412 175.268 174.900 -0.073 0.000 0.992 219 G CA 0.176 45.236 45.100 -0.068 0.000 0.632 219 G HN 0.889 nan 8.290 nan 0.000 0.511 220 L N 1.978 123.097 121.223 -0.174 0.000 2.263 220 L HA -0.016 4.324 4.340 -0.000 0.000 0.216 220 L C 2.221 179.014 176.870 -0.129 0.000 1.111 220 L CA 2.321 57.018 54.840 -0.239 0.000 0.773 220 L CB -0.915 40.772 42.059 -0.621 0.000 0.906 220 L HN 0.399 nan 8.230 nan 0.000 0.439 221 D N -0.655 119.683 120.400 -0.104 0.000 2.271 221 D HA -0.163 4.477 4.640 -0.000 0.000 0.207 221 D C 1.947 178.291 176.300 0.073 0.000 0.983 221 D CA 1.288 55.272 54.000 -0.027 0.000 0.878 221 D CB 0.117 40.891 40.800 -0.043 0.000 0.920 221 D HN 0.475 nan 8.370 nan 0.000 0.479 222 G N 0.580 109.450 108.800 0.116 0.000 2.471 222 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 222 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 222 G C 1.747 176.911 174.900 0.441 0.000 1.125 222 G CA 0.114 45.352 45.100 0.229 0.000 0.775 222 G HN 0.222 nan 8.290 nan 0.000 0.548 223 V N 1.151 121.317 119.914 0.421 0.000 3.078 223 V HA 0.025 4.145 4.120 -0.000 0.000 0.265 223 V C 2.338 178.815 176.094 0.638 0.000 1.122 223 V CA 0.538 63.196 62.300 0.597 0.000 1.141 223 V CB -0.154 32.013 31.823 0.574 0.000 0.735 223 V HN 0.273 nan 8.190 nan 0.000 0.498 224 L N -0.045 121.373 121.223 0.326 0.000 2.610 224 L HA 0.306 4.646 4.340 -0.000 0.000 0.232 224 L C 0.755 177.208 176.870 -0.696 0.000 1.149 224 L CA 1.000 55.837 54.840 -0.004 0.000 0.872 224 L CB -0.950 41.096 42.059 -0.022 0.000 0.992 224 L HN 0.489 nan 8.230 nan 0.000 0.447 225 A N -0.728 121.836 122.820 -0.428 0.000 2.605 225 A HA 0.468 4.788 4.320 -0.000 0.000 0.294 225 A C -0.665 176.620 177.584 -0.499 0.000 1.062 225 A CA -0.527 51.076 52.037 -0.723 0.000 0.682 225 A CB 1.235 19.934 19.000 -0.501 0.000 1.278 225 A HN -0.114 nan 8.150 nan 0.000 0.410 226 V N 0.908 120.470 119.914 -0.587 0.000 2.572 226 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 226 V C 0.821 176.284 176.094 -1.052 0.000 1.039 226 V CA 0.370 61.778 62.300 -1.488 0.000 1.055 226 V CB 0.342 31.719 31.823 -0.743 0.000 0.969 226 V HN 1.725 nan 8.190 nan 0.000 0.482 227 G N 4.612 112.576 108.800 -1.394 0.000 2.636 227 G HA2 0.400 4.360 3.960 -0.000 0.000 0.246 227 G HA3 0.400 4.360 3.960 -0.000 0.000 0.246 227 G C -1.686 173.063 174.900 -0.251 0.000 1.216 227 G CA -0.709 44.085 45.100 -0.511 0.000 0.854 227 G HN 0.679 nan 8.290 nan 0.000 0.572 228 P HA 0.020 nan 4.420 nan 0.000 0.218 228 P C 0.146 177.444 177.300 -0.002 0.000 1.152 228 P CA 0.751 63.816 63.100 -0.059 0.000 0.826 228 P CB 0.330 32.007 31.700 -0.039 0.000 0.790 229 D N 0.920 121.342 120.400 0.037 0.000 2.411 229 D HA 0.174 4.814 4.640 -0.000 0.000 0.225 229 D C 0.075 176.459 176.300 0.140 0.000 1.156 229 D CA 0.222 54.270 54.000 0.080 0.000 0.874 229 D CB -0.214 40.635 40.800 0.083 0.000 1.034 229 D HN 0.296 nan 8.370 nan 0.000 0.502 230 N N 0.223 119.010 118.700 0.144 0.000 2.825 230 N HA 0.499 5.239 4.740 -0.000 0.000 0.253 230 N C -1.772 173.885 175.510 0.245 0.000 1.426 230 N CA -0.959 52.228 53.050 0.229 0.000 0.851 230 N CB 1.211 39.807 38.487 0.181 0.000 1.470 230 N HN 0.099 nan 8.380 nan 0.000 0.517 231 F N 0.070 120.097 119.950 0.128 0.000 2.507 231 F HA 0.808 5.335 4.527 -0.000 0.000 0.325 231 F C -0.885 174.968 175.800 0.089 0.000 1.116 231 F CA -0.361 57.690 58.000 0.085 0.000 0.930 231 F CB 1.970 41.011 39.000 0.068 0.000 1.146 231 F HN 0.611 nan 8.300 nan 0.000 0.447 232 S N 4.093 119.306 115.700 -0.813 0.000 2.546 232 S HA 0.638 5.108 4.470 -0.000 0.000 0.272 232 S C -1.651 172.493 174.600 -0.759 0.000 1.140 232 S CA -0.366 57.441 58.200 -0.655 0.000 0.920 232 S CB 1.334 64.390 63.200 -0.240 0.000 1.083 232 S HN 0.923 nan 8.310 nan 0.000 0.476 233 E N 1.538 121.382 120.200 -0.594 0.000 2.393 233 E HA 0.371 4.721 4.350 -0.000 0.000 0.282 233 E C -0.990 175.526 176.600 -0.140 0.000 1.096 233 E CA -0.495 55.709 56.400 -0.327 0.000 0.866 233 E CB 1.269 30.773 29.700 -0.328 0.000 1.232 233 E HN 0.506 nan 8.360 nan 0.000 0.431 234 S N 2.920 118.598 115.700 -0.035 0.000 2.715 234 S HA -0.110 4.360 4.470 -0.000 0.000 0.318 234 S C 0.952 175.579 174.600 0.045 0.000 1.242 234 S CA 0.618 58.851 58.200 0.056 0.000 1.044 234 S CB -0.116 63.143 63.200 0.100 0.000 0.760 234 S HN 0.576 nan 8.310 nan 0.000 0.501 235 F N 5.549 125.472 119.950 -0.045 0.000 2.091 235 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 235 F C 1.729 177.402 175.800 -0.212 0.000 1.103 235 F CA 2.030 59.962 58.000 -0.113 0.000 1.228 235 F CB -0.471 38.489 39.000 -0.066 0.000 0.984 235 F HN 0.714 nan 8.300 nan 0.000 0.477 236 I N 0.853 121.215 120.570 -0.347 0.000 2.657 236 I HA -0.268 3.902 4.170 -0.000 0.000 0.261 236 I C 1.971 177.814 176.117 -0.456 0.000 1.212 236 I CA 1.539 62.414 61.300 -0.707 0.000 1.453 236 I CB -0.722 36.377 38.000 -1.502 0.000 1.092 236 I HN 0.138 nan 8.210 nan 0.000 0.452 237 K N 0.249 120.473 120.400 -0.294 0.000 2.400 237 K HA 0.254 4.574 4.320 -0.000 0.000 0.194 237 K C 1.117 177.627 176.600 -0.150 0.000 1.033 237 K CA 0.522 56.714 56.287 -0.158 0.000 1.021 237 K CB -0.143 32.331 32.500 -0.043 0.000 0.808 237 K HN 0.498 nan 8.250 nan 0.000 0.505 238 G N 0.866 109.501 108.800 -0.276 0.000 2.645 238 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 238 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 238 G C -0.833 173.997 174.900 -0.117 0.000 1.331 238 G CA -0.329 44.596 45.100 -0.292 0.000 0.890 238 G HN 0.295 nan 8.290 nan 0.000 0.572 239 V N -0.942 118.852 119.914 -0.200 0.000 3.106 239 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 239 V C -1.876 174.115 176.094 -0.171 0.000 1.525 239 V CA 0.056 62.256 62.300 -0.165 0.000 0.999 239 V CB 1.805 33.597 31.823 -0.050 0.000 1.186 239 V HN 2.168 nan 8.190 nan 0.000 0.448 240 F N 4.973 124.756 119.950 -0.277 0.000 2.574 240 F HA 0.882 5.409 4.527 -0.000 0.000 0.313 240 F C -0.569 175.152 175.800 -0.131 0.000 1.130 240 F CA 0.529 58.451 58.000 -0.130 0.000 0.936 240 F CB 2.050 41.029 39.000 -0.036 0.000 1.219 240 F HN 0.760 nan 8.300 nan 0.000 0.445 241 S N 4.983 120.187 115.700 -0.827 0.000 2.570 241 S HA 0.688 5.158 4.470 -0.000 0.000 0.270 241 S C -1.958 172.312 174.600 -0.551 0.000 1.149 241 S CA -0.580 57.308 58.200 -0.519 0.000 0.837 241 S CB 1.786 64.824 63.200 -0.270 0.000 1.124 241 S HN 0.891 nan 8.310 nan 0.000 0.465 242 Q N 1.009 120.652 119.800 -0.261 0.000 2.501 242 Q HA 0.711 5.051 4.340 -0.000 0.000 0.288 242 Q C -1.116 174.859 176.000 -0.043 0.000 1.051 242 Q CA -0.819 54.900 55.803 -0.141 0.000 0.788 242 Q CB 1.573 30.284 28.738 -0.045 0.000 1.469 242 Q HN 0.591 nan 8.270 nan 0.000 0.416 243 S N -0.162 115.523 115.700 -0.025 0.000 2.689 243 S HA 0.948 5.418 4.470 -0.000 0.000 0.306 243 S C -1.206 173.401 174.600 0.011 0.000 1.104 243 S CA 0.151 58.346 58.200 -0.009 0.000 0.973 243 S CB 1.740 64.919 63.200 -0.034 0.000 1.121 243 S HN 0.986 nan 8.310 nan 0.000 0.523 244 A N 0.430 123.267 122.820 0.028 0.000 2.479 244 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 244 A C -0.078 177.562 177.584 0.094 0.000 1.121 244 A CA -0.608 51.476 52.037 0.078 0.000 0.743 244 A CB 0.672 19.678 19.000 0.010 0.000 1.323 244 A HN 1.354 nan 8.150 nan 0.000 0.415 245 C N 1.661 121.075 119.300 0.189 0.000 2.596 245 C HA 0.261 4.721 4.460 -0.000 0.000 0.414 245 C C 0.966 175.932 174.990 -0.040 0.000 1.396 245 C CA 0.281 59.286 59.018 -0.023 0.000 1.698 245 C CB -1.178 26.339 27.740 -0.371 0.000 2.572 245 C HN 0.836 nan 8.230 nan 0.000 0.604 246 N N 3.176 121.838 118.700 -0.064 0.000 2.376 246 N HA 0.270 5.010 4.740 -0.000 0.000 0.249 246 N C -0.356 175.127 175.510 -0.045 0.000 1.140 246 N CA -0.024 53.007 53.050 -0.032 0.000 0.870 246 N CB -0.029 38.454 38.487 -0.007 0.000 1.124 246 N HN 0.772 nan 8.380 nan 0.000 0.505 247 E N -0.648 119.495 120.200 -0.094 0.000 2.433 247 E HA 0.300 4.650 4.350 -0.000 0.000 0.273 247 E C -1.952 174.598 176.600 -0.083 0.000 0.950 247 E CA -1.628 54.722 56.400 -0.082 0.000 0.796 247 E CB 1.705 31.341 29.700 -0.107 0.000 1.330 247 E HN -0.098 nan 8.360 nan 0.000 0.455 248 P HA -0.073 nan 4.420 nan 0.000 0.216 248 P C -0.315 176.973 177.300 -0.019 0.000 1.153 248 P CA 1.268 64.364 63.100 -0.007 0.000 0.844 248 P CB 0.227 31.933 31.700 0.009 0.000 0.787 249 D N -1.627 118.741 120.400 -0.053 0.000 2.442 249 D HA 0.220 4.860 4.640 -0.000 0.000 0.254 249 D C -0.904 175.288 176.300 -0.180 0.000 1.069 249 D CA -0.868 53.117 54.000 -0.025 0.000 1.017 249 D CB 0.071 40.878 40.800 0.012 0.000 1.172 249 D HN -0.141 nan 8.370 nan 0.000 0.561 250 F N 0.186 120.063 119.950 -0.121 0.000 2.359 250 F HA 0.269 4.796 4.527 -0.000 0.000 0.355 250 F C 0.844 176.469 175.800 -0.292 0.000 1.132 250 F CA -0.532 57.359 58.000 -0.181 0.000 1.246 250 F CB 0.262 39.130 39.000 -0.220 0.000 1.569 250 F HN 0.168 nan 8.300 nan 0.000 0.561 251 E N 1.426 121.525 120.200 -0.168 0.000 2.283 251 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 251 E C -0.667 175.767 176.600 -0.276 0.000 1.045 251 E CA -0.696 55.578 56.400 -0.210 0.000 0.884 251 E CB 1.237 30.874 29.700 -0.106 0.000 1.106 251 E HN 0.248 nan 8.360 nan 0.000 0.408 252 F N 1.666 121.504 119.950 -0.187 0.000 2.389 252 F HA 0.198 4.725 4.527 -0.000 0.000 0.337 252 F C 0.645 176.281 175.800 -0.273 0.000 1.112 252 F CA -0.393 57.455 58.000 -0.254 0.000 1.192 252 F CB 0.855 39.697 39.000 -0.262 0.000 1.185 252 F HN 0.328 nan 8.300 nan 0.000 0.552 253 N N 1.151 119.725 118.700 -0.209 0.000 2.362 253 N HA 0.275 5.015 4.740 -0.000 0.000 0.299 253 N C -1.460 173.957 175.510 -0.156 0.000 1.170 253 N CA -0.838 52.033 53.050 -0.299 0.000 0.825 253 N CB 1.128 39.269 38.487 -0.577 0.000 1.299 253 N HN 0.347 nan 8.380 nan 0.000 0.502 254 D N 0.507 120.929 120.400 0.036 0.000 2.264 254 D HA 0.220 4.860 4.640 -0.000 0.000 0.249 254 D C 0.513 177.002 176.300 0.315 0.000 1.070 254 D CA -0.238 53.850 54.000 0.146 0.000 0.912 254 D CB 1.332 42.199 40.800 0.111 0.000 1.193 254 D HN 0.254 nan 8.370 nan 0.000 0.427 255 I N 1.468 122.229 120.570 0.318 0.000 2.648 255 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 255 I C 0.512 176.759 176.117 0.216 0.000 1.153 255 I CA -0.075 61.412 61.300 0.313 0.000 1.426 255 I CB 0.224 38.369 38.000 0.242 0.000 1.381 255 I HN 0.161 nan 8.210 nan 0.000 0.571 256 L N 6.516 127.853 121.223 0.190 0.000 2.262 256 L HA 0.267 4.607 4.340 -0.000 0.000 0.288 256 L C 0.435 177.387 176.870 0.137 0.000 1.035 256 L CA -0.618 54.321 54.840 0.165 0.000 0.820 256 L CB 0.744 42.897 42.059 0.158 0.000 1.204 256 L HN 0.462 nan 8.230 nan 0.000 0.424 257 E N 2.457 122.736 120.200 0.132 0.000 2.289 257 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 257 E C 0.930 177.601 176.600 0.119 0.000 1.032 257 E CA 0.587 57.055 56.400 0.113 0.000 0.854 257 E CB 1.740 31.497 29.700 0.094 0.000 1.046 257 E HN 0.848 nan 8.360 nan 0.000 0.409 258 G N 2.991 111.859 108.800 0.113 0.000 2.279 258 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.223 258 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.223 258 G C 0.295 175.270 174.900 0.126 0.000 1.015 258 G CA -0.243 44.923 45.100 0.110 0.000 0.621 258 G HN 0.449 nan 8.290 nan 0.000 0.506 259 I N 1.241 121.902 120.570 0.152 0.000 2.683 259 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 259 I C 1.207 177.412 176.117 0.148 0.000 1.175 259 I CA 0.984 62.380 61.300 0.160 0.000 1.429 259 I CB 1.548 39.645 38.000 0.162 0.000 1.371 259 I HN 0.265 nan 8.210 nan 0.000 0.569 260 Q N 2.790 122.672 119.800 0.136 0.000 2.167 260 Q HA 0.201 4.541 4.340 -0.000 0.000 0.251 260 Q C -0.429 175.657 176.000 0.144 0.000 0.768 260 Q CA 0.408 56.290 55.803 0.132 0.000 0.944 260 Q CB 0.903 29.700 28.738 0.099 0.000 1.179 260 Q HN 0.843 nan 8.270 nan 0.000 0.478 261 T N -2.186 112.443 114.554 0.124 0.000 2.942 261 T HA 0.693 5.042 4.350 -0.000 0.000 0.327 261 T C -1.135 173.611 174.700 0.078 0.000 1.360 261 T CA -0.744 61.422 62.100 0.110 0.000 1.055 261 T CB 0.929 69.854 68.868 0.095 0.000 1.261 261 T HN 0.033 nan 8.240 nan 0.000 0.485 262 L N 2.635 123.884 121.223 0.044 0.000 2.446 262 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 262 L C -2.485 174.387 176.870 0.004 0.000 0.975 262 L CA -2.220 52.622 54.840 0.004 0.000 0.848 262 L CB 2.799 44.814 42.059 -0.074 0.000 1.225 262 L HN 0.506 nan 8.230 nan 0.000 0.410 263 P HA 0.212 nan 4.420 nan 0.000 0.272 263 P C -2.672 174.660 177.300 0.053 0.000 1.230 263 P CA -1.193 61.926 63.100 0.032 0.000 0.788 263 P CB 0.275 31.991 31.700 0.027 0.000 0.949 264 P HA 0.059 nan 4.420 nan 0.000 0.274 264 P C -0.283 177.053 177.300 0.061 0.000 1.264 264 P CA 0.049 63.191 63.100 0.071 0.000 0.795 264 P CB 0.014 31.757 31.700 0.073 0.000 1.064 265 A N 0.293 123.147 122.820 0.057 0.000 2.322 265 A HA 0.271 4.591 4.320 -0.000 0.000 0.269 265 A C 0.554 178.167 177.584 0.047 0.000 1.094 265 A CA -0.057 52.009 52.037 0.047 0.000 0.807 265 A CB -1.107 17.919 19.000 0.044 0.000 1.047 265 A HN 0.779 nan 8.150 nan 0.000 0.487 266 N N -1.679 117.043 118.700 0.037 0.000 2.863 266 N HA -0.162 4.578 4.740 -0.000 0.000 0.245 266 N C -0.567 174.969 175.510 0.043 0.000 1.001 266 N CA 0.639 53.710 53.050 0.036 0.000 0.901 266 N CB -1.214 37.299 38.487 0.043 0.000 1.124 266 N HN 0.399 nan 8.380 nan 0.000 0.582 267 V N 0.910 120.851 119.914 0.045 0.000 2.459 267 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 267 V C 0.510 176.594 176.094 -0.017 0.000 1.029 267 V CA -0.676 61.650 62.300 0.042 0.000 0.874 267 V CB 1.784 33.674 31.823 0.111 0.000 0.985 267 V HN 0.219 nan 8.190 nan 0.000 0.438 268 S N 4.516 120.157 115.700 -0.097 0.000 2.533 268 S HA 0.330 4.800 4.470 -0.000 0.000 0.282 268 S C -0.171 174.378 174.600 -0.085 0.000 1.304 268 S CA -0.405 57.730 58.200 -0.108 0.000 1.063 268 S CB 0.422 63.512 63.200 -0.183 0.000 0.881 268 S HN 0.609 nan 8.310 nan 0.000 0.493 269 L N 5.642 126.837 121.223 -0.048 0.000 2.394 269 L HA 0.469 4.809 4.340 -0.000 0.000 0.229 269 L C 1.709 178.544 176.870 -0.058 0.000 1.225 269 L CA 1.618 56.438 54.840 -0.034 0.000 0.829 269 L CB -0.721 41.332 42.059 -0.011 0.000 1.195 269 L HN 1.042 nan 8.230 nan 0.000 0.548 270 G N 0.200 108.970 108.800 -0.050 0.000 2.243 270 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.276 270 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.276 270 G C 1.106 175.957 174.900 -0.081 0.000 0.997 270 G CA 1.114 46.179 45.100 -0.057 0.000 0.693 270 G HN 0.848 nan 8.290 nan 0.000 0.529 271 S N -1.259 114.374 115.700 -0.112 0.000 2.505 271 S HA 0.135 4.605 4.470 -0.000 0.000 0.216 271 S C 2.349 176.925 174.600 -0.040 0.000 1.018 271 S CA 1.482 59.562 58.200 -0.200 0.000 0.911 271 S CB 0.045 62.971 63.200 -0.457 0.000 0.818 271 S HN 0.960 nan 8.310 nan 0.000 0.497 272 T N -2.636 111.913 114.554 -0.009 0.000 3.037 272 T HA 0.390 4.740 4.350 -0.000 0.000 0.252 272 T C 1.678 176.370 174.700 -0.014 0.000 1.073 272 T CA 1.006 63.126 62.100 0.033 0.000 1.091 272 T CB -0.028 68.844 68.868 0.007 0.000 0.935 272 T HN 0.747 nan 8.240 nan 0.000 0.488 273 G N 1.281 110.058 108.800 -0.039 0.000 2.176 273 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 273 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 273 G C -0.084 174.758 174.900 -0.097 0.000 0.979 273 G CA 0.044 45.111 45.100 -0.056 0.000 0.641 273 G HN 0.674 nan 8.290 nan 0.000 0.530 274 Q N 0.506 120.235 119.800 -0.119 0.000 2.327 274 Q HA 0.358 4.698 4.340 -0.000 0.000 0.254 274 Q C -1.228 174.663 176.000 -0.183 0.000 0.952 274 Q CA -1.112 54.568 55.803 -0.204 0.000 0.884 274 Q CB 1.631 30.241 28.738 -0.213 0.000 1.224 274 Q HN 0.288 nan 8.270 nan 0.000 0.422 275 P HA -0.014 nan 4.420 nan 0.000 0.251 275 P C -0.570 176.759 177.300 0.048 0.000 1.223 275 P CA 0.747 63.779 63.100 -0.114 0.000 0.796 275 P CB 0.329 31.968 31.700 -0.101 0.000 1.068 276 F N -2.834 117.140 119.950 0.040 0.000 3.016 276 F HA 0.710 5.237 4.527 -0.000 0.000 0.324 276 F C -1.142 174.697 175.800 0.064 0.000 1.196 276 F CA -1.211 56.833 58.000 0.072 0.000 0.929 276 F CB 0.035 39.130 39.000 0.158 0.000 1.440 276 F HN -0.487 nan 8.300 nan 0.000 0.505 277 T N 2.616 117.486 114.554 0.527 0.000 2.876 277 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 277 T C -0.734 174.164 174.700 0.330 0.000 1.014 277 T CA -0.613 61.670 62.100 0.306 0.000 0.986 277 T CB 1.578 70.552 68.868 0.176 0.000 1.021 277 T HN 0.487 nan 8.240 nan 0.000 0.458 278 M N 3.174 122.872 119.600 0.162 0.000 2.066 278 M HA 0.369 4.849 4.480 -0.000 0.000 0.340 278 M C -0.746 175.639 176.300 0.141 0.000 1.053 278 M CA -0.719 54.616 55.300 0.059 0.000 0.983 278 M CB 0.921 33.354 32.600 -0.278 0.000 1.520 278 M HN 0.586 nan 8.290 nan 0.000 0.428 279 D N 1.863 122.429 120.400 0.276 0.000 2.461 279 D HA 0.266 4.906 4.640 -0.000 0.000 0.240 279 D C 0.901 177.407 176.300 0.343 0.000 1.094 279 D CA -0.215 53.935 54.000 0.250 0.000 0.868 279 D CB 1.137 42.036 40.800 0.166 0.000 1.062 279 D HN 0.579 nan 8.370 nan 0.000 0.530 280 S N 2.109 118.021 115.700 0.354 0.000 2.515 280 S HA 0.299 4.769 4.470 -0.000 0.000 0.231 280 S C 1.389 176.001 174.600 0.021 0.000 0.987 280 S CA 0.435 58.769 58.200 0.222 0.000 0.936 280 S CB -0.438 62.888 63.200 0.209 0.000 0.766 280 S HN 0.861 nan 8.310 nan 0.000 0.528 281 G N 1.387 110.217 108.800 0.050 0.000 2.481 281 G HA2 0.141 4.101 3.960 -0.000 0.000 0.230 281 G HA3 0.141 4.101 3.960 -0.000 0.000 0.230 281 G C -0.041 174.854 174.900 -0.008 0.000 1.210 281 G CA -0.284 44.817 45.100 0.001 0.000 0.936 281 G HN 1.415 nan 8.290 nan 0.000 0.583 282 A N 0.727 123.529 122.820 -0.031 0.000 2.491 282 A HA 0.542 4.862 4.320 -0.000 0.000 0.261 282 A C 1.493 179.066 177.584 -0.018 0.000 1.101 282 A CA 1.289 53.315 52.037 -0.018 0.000 0.772 282 A CB -0.067 18.920 19.000 -0.022 0.000 1.043 282 A HN 1.599 nan 8.150 nan 0.000 0.501 283 E N 2.867 123.077 120.200 0.016 0.000 2.253 283 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 283 E C 1.162 177.794 176.600 0.052 0.000 1.014 283 E CA 1.662 58.087 56.400 0.043 0.000 0.823 283 E CB -0.201 29.535 29.700 0.060 0.000 0.736 283 E HN 0.646 nan 8.360 nan 0.000 0.478 284 A N 0.644 123.482 122.820 0.030 0.000 2.337 284 A HA 0.119 4.439 4.320 -0.000 0.000 0.227 284 A C 1.653 179.247 177.584 0.016 0.000 1.259 284 A CA 0.692 52.755 52.037 0.043 0.000 0.870 284 A CB -0.128 18.892 19.000 0.034 0.000 0.927 284 A HN 0.442 nan 8.150 nan 0.000 0.497 285 T N -5.933 108.586 114.554 -0.058 0.000 3.029 285 T HA 0.417 4.767 4.350 -0.000 0.000 0.256 285 T C 0.467 174.924 174.700 -0.405 0.000 0.914 285 T CA 0.647 62.666 62.100 -0.135 0.000 0.880 285 T CB 0.131 68.929 68.868 -0.116 0.000 1.246 285 T HN 0.358 nan 8.240 nan 0.000 0.523 286 S N -1.137 114.250 115.700 -0.521 0.000 2.724 286 S HA 0.747 5.217 4.470 -0.000 0.000 0.278 286 S C -1.484 172.760 174.600 -0.593 0.000 1.190 286 S CA 0.130 57.702 58.200 -1.048 0.000 0.860 286 S CB 1.200 63.974 63.200 -0.711 0.000 1.206 286 S HN 1.427 nan 8.310 nan 0.000 0.507 287 G N -0.054 108.509 108.800 -0.395 0.000 2.368 287 G HA2 0.356 4.316 3.960 -0.000 0.000 0.303 287 G HA3 0.356 4.316 3.960 -0.000 0.000 0.303 287 G C -1.862 173.170 174.900 0.220 0.000 1.590 287 G CA -0.253 44.885 45.100 0.063 0.000 0.938 287 G HN 0.996 nan 8.290 nan 0.000 0.675 288 V N 2.324 122.397 119.914 0.266 0.000 2.338 288 V HA 0.261 4.381 4.120 -0.000 0.000 0.255 288 V C 1.669 177.860 176.094 0.162 0.000 1.082 288 V CA 0.510 62.989 62.300 0.299 0.000 0.951 288 V CB 0.906 32.916 31.823 0.311 0.000 1.102 288 V HN 1.422 nan 8.190 nan 0.000 0.489 289 V N 2.657 122.589 119.914 0.029 0.000 3.649 289 V HA 0.672 4.792 4.120 -0.000 0.000 0.275 289 V C 0.735 176.817 176.094 -0.021 0.000 1.281 289 V CA 1.034 63.265 62.300 -0.114 0.000 1.143 289 V CB -0.214 31.268 31.823 -0.570 0.000 0.892 289 V HN 0.858 nan 8.190 nan 0.000 0.441 290 G N -1.781 107.069 108.800 0.084 0.000 2.338 290 G HA2 0.346 4.306 3.960 -0.000 0.000 0.295 290 G HA3 0.346 4.306 3.960 -0.000 0.000 0.295 290 G C -2.471 172.701 174.900 0.454 0.000 1.461 290 G CA -0.314 44.977 45.100 0.318 0.000 0.817 290 G HN 0.329 nan 8.290 nan 0.000 0.556 291 W N 1.680 123.214 121.300 0.390 0.000 2.647 291 W HA 0.587 5.247 4.660 -0.000 0.000 0.328 291 W C 0.234 176.972 176.519 0.364 0.000 1.018 291 W CA -0.344 57.160 57.345 0.266 0.000 1.245 291 W CB 1.543 31.049 29.460 0.077 0.000 1.356 291 W HN 0.953 nan 8.180 nan 0.000 0.443 292 G N 3.217 112.140 108.800 0.206 0.000 2.621 292 G HA2 0.057 4.017 3.960 -0.000 0.000 0.271 292 G HA3 0.057 4.017 3.960 -0.000 0.000 0.271 292 G C -0.037 174.862 174.900 -0.001 0.000 1.236 292 G CA -0.584 44.660 45.100 0.241 0.000 0.958 292 G HN 0.539 nan 8.290 nan 0.000 0.512 293 N N 0.308 119.012 118.700 0.007 0.000 3.301 293 N HA 0.261 5.001 4.740 -0.000 0.000 0.289 293 N C -0.687 174.773 175.510 -0.084 0.000 1.343 293 N CA -0.002 53.030 53.050 -0.029 0.000 1.136 293 N CB 0.979 39.436 38.487 -0.051 0.000 1.402 293 N HN 0.188 nan 8.380 nan 0.000 0.516 294 M N 0.246 119.757 119.600 -0.148 0.000 2.518 294 M HA 0.284 4.764 4.480 -0.000 0.000 0.300 294 M C -1.037 175.198 176.300 -0.109 0.000 1.175 294 M CA -0.600 54.608 55.300 -0.153 0.000 0.890 294 M CB 1.882 34.297 32.600 -0.308 0.000 1.710 294 M HN -0.043 nan 8.290 nan 0.000 0.453 295 D N 1.076 121.444 120.400 -0.053 0.000 2.341 295 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 295 D C -0.523 175.749 176.300 -0.046 0.000 1.106 295 D CA 0.314 54.308 54.000 -0.010 0.000 0.905 295 D CB 0.958 41.768 40.800 0.017 0.000 1.202 295 D HN 0.514 nan 8.370 nan 0.000 0.426 296 T N 1.924 116.472 114.554 -0.011 0.000 2.832 296 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 296 T C 0.633 175.300 174.700 -0.054 0.000 0.968 296 T CA -0.377 61.698 62.100 -0.042 0.000 1.107 296 T CB 0.281 69.169 68.868 0.034 0.000 0.916 296 T HN 0.134 nan 8.240 nan 0.000 0.517 297 I N 3.410 123.932 120.570 -0.079 0.000 2.352 297 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 297 I C -0.048 175.964 176.117 -0.175 0.000 1.036 297 I CA -0.684 60.551 61.300 -0.108 0.000 1.336 297 I CB 0.926 38.870 38.000 -0.095 0.000 1.407 297 I HN 0.230 nan 8.210 nan 0.000 0.497 298 V N 8.168 127.881 119.914 -0.335 0.000 2.394 298 V HA 0.414 4.533 4.120 -0.000 0.000 0.282 298 V C 0.124 175.883 176.094 -0.557 0.000 1.031 298 V CA -0.344 61.629 62.300 -0.545 0.000 0.881 298 V CB 1.587 32.742 31.823 -1.114 0.000 0.982 298 V HN 0.473 nan 8.190 nan 0.000 0.451 299 I N 5.665 126.020 120.570 -0.358 0.000 2.418 299 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 299 I C 0.006 175.940 176.117 -0.306 0.000 1.008 299 I CA -0.532 60.617 61.300 -0.252 0.000 1.104 299 I CB 1.674 39.598 38.000 -0.128 0.000 1.264 299 I HN 0.507 nan 8.210 nan 0.000 0.438 300 R N 6.544 126.861 120.500 -0.304 0.000 2.272 300 R HA 0.559 4.899 4.340 -0.000 0.000 0.323 300 R C -1.629 174.522 176.300 -0.249 0.000 1.002 300 R CA -0.451 55.370 56.100 -0.465 0.000 0.900 300 R CB 1.226 31.223 30.300 -0.505 0.000 1.151 300 R HN 0.462 nan 8.270 nan 0.000 0.507 301 V N 3.691 123.475 119.914 -0.217 0.000 2.364 301 V HA 0.188 4.308 4.120 -0.000 0.000 0.272 301 V C 0.150 176.123 176.094 -0.202 0.000 1.036 301 V CA -0.363 61.794 62.300 -0.238 0.000 0.880 301 V CB 1.282 32.775 31.823 -0.550 0.000 0.991 301 V HN 0.749 nan 8.190 nan 0.000 0.460 302 S N 5.068 120.661 115.700 -0.178 0.000 2.448 302 S HA 0.731 5.201 4.470 -0.000 0.000 0.320 302 S C -0.095 174.409 174.600 -0.160 0.000 1.071 302 S CA -0.321 57.800 58.200 -0.132 0.000 1.113 302 S CB 0.810 63.951 63.200 -0.099 0.000 0.972 302 S HN 1.030 nan 8.310 nan 0.000 0.465 303 A N 7.306 130.042 122.820 -0.140 0.000 2.271 303 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 303 A C -2.399 175.132 177.584 -0.088 0.000 1.245 303 A CA -1.708 50.234 52.037 -0.158 0.000 0.857 303 A CB 0.666 19.585 19.000 -0.136 0.000 1.175 303 A HN 0.713 nan 8.150 nan 0.000 0.512 304 P HA 0.318 nan 4.420 nan 0.000 0.297 304 P C -0.312 176.957 177.300 -0.051 0.000 1.307 304 P CA -0.446 62.620 63.100 -0.057 0.000 0.773 304 P CB 0.653 32.319 31.700 -0.055 0.000 1.265 305 E N -0.852 119.324 120.200 -0.040 0.000 2.413 305 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 305 E C 1.264 177.840 176.600 -0.040 0.000 1.015 305 E CA 1.550 57.930 56.400 -0.034 0.000 0.916 305 E CB -0.832 28.852 29.700 -0.026 0.000 0.947 305 E HN 0.753 nan 8.360 nan 0.000 0.440 306 G N 2.027 110.806 108.800 -0.034 0.000 2.168 306 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 306 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 306 G C 0.287 175.162 174.900 -0.042 0.000 0.977 306 G CA 0.356 45.435 45.100 -0.034 0.000 0.659 306 G HN 0.791 nan 8.290 nan 0.000 0.533 307 A N -0.676 122.114 122.820 -0.050 0.000 2.293 307 A HA 0.770 5.090 4.320 -0.000 0.000 0.302 307 A C 0.163 177.726 177.584 -0.035 0.000 1.119 307 A CA 0.004 52.005 52.037 -0.060 0.000 0.823 307 A CB 1.724 20.669 19.000 -0.092 0.000 1.097 307 A HN 1.085 nan 8.150 nan 0.000 0.491 308 V N 3.471 123.381 119.914 -0.008 0.000 2.250 308 V HA 0.199 4.319 4.120 -0.000 0.000 0.268 308 V C -0.230 175.900 176.094 0.060 0.000 1.043 308 V CA -0.414 61.905 62.300 0.032 0.000 0.814 308 V CB -0.143 31.714 31.823 0.056 0.000 1.072 308 V HN 0.882 nan 8.190 nan 0.000 0.451 309 N N 2.763 121.446 118.700 -0.029 0.000 2.425 309 N HA 0.631 5.371 4.740 -0.000 0.000 0.268 309 N C -0.228 175.410 175.510 0.214 0.000 0.991 309 N CA -0.257 52.703 53.050 -0.149 0.000 0.931 309 N CB 1.768 39.678 38.487 -0.962 0.000 1.130 309 N HN 0.686 nan 8.380 nan 0.000 0.493 310 S N 1.171 117.145 115.700 0.458 0.000 2.661 310 S HA 0.957 5.427 4.470 -0.000 0.000 0.285 310 S C -0.813 174.112 174.600 0.543 0.000 1.138 310 S CA -0.768 57.709 58.200 0.461 0.000 0.855 310 S CB 2.444 65.794 63.200 0.250 0.000 1.136 310 S HN 0.656 nan 8.310 nan 0.000 0.484 311 A N 0.117 123.175 122.820 0.397 0.000 2.438 311 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 311 A C -2.011 175.697 177.584 0.206 0.000 1.101 311 A CA -0.856 51.353 52.037 0.287 0.000 0.621 311 A CB 0.289 19.482 19.000 0.320 0.000 1.350 311 A HN 0.899 nan 8.150 nan 0.000 0.496 312 I N 1.003 121.686 120.570 0.189 0.000 2.418 312 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 312 I C -0.740 175.491 176.117 0.191 0.000 1.008 312 I CA -0.407 60.990 61.300 0.163 0.000 1.104 312 I CB 1.660 39.755 38.000 0.159 0.000 1.264 312 I HN 0.648 nan 8.210 nan 0.000 0.438 313 L N 7.299 128.589 121.223 0.112 0.000 2.309 313 L HA 0.542 4.882 4.340 -0.000 0.000 0.282 313 L C -0.832 176.058 176.870 0.034 0.000 1.036 313 L CA -0.335 54.539 54.840 0.056 0.000 0.806 313 L CB 0.903 42.923 42.059 -0.065 0.000 1.220 313 L HN 0.573 nan 8.230 nan 0.000 0.429 314 K N 4.205 124.611 120.400 0.009 0.000 2.318 314 K HA 0.822 5.142 4.320 -0.000 0.000 0.249 314 K C -1.398 174.951 176.600 -0.419 0.000 0.942 314 K CA -0.836 55.303 56.287 -0.245 0.000 0.808 314 K CB 2.248 34.556 32.500 -0.320 0.000 1.189 314 K HN 0.681 nan 8.250 nan 0.000 0.428 315 A N 2.626 125.141 122.820 -0.509 0.000 2.427 315 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 315 A C -1.640 175.793 177.584 -0.252 0.000 1.036 315 A CA -0.783 51.134 52.037 -0.200 0.000 0.701 315 A CB 0.988 20.067 19.000 0.131 0.000 1.250 315 A HN 0.621 nan 8.150 nan 0.000 0.412 316 W N 0.413 121.857 121.300 0.241 0.000 2.655 316 W HA 0.751 5.411 4.660 -0.000 0.000 0.358 316 W C -0.225 176.328 176.519 0.057 0.000 1.100 316 W CA -0.666 56.737 57.345 0.096 0.000 1.195 316 W CB 2.368 31.883 29.460 0.090 0.000 1.403 316 W HN 0.630 nan 8.180 nan 0.000 0.589 317 S N 1.167 116.957 115.700 0.151 0.000 2.428 317 S HA 0.140 4.609 4.470 -0.000 0.000 0.269 317 S C -1.113 173.487 174.600 -0.001 0.000 1.026 317 S CA -0.543 57.711 58.200 0.089 0.000 1.019 317 S CB 0.500 63.722 63.200 0.036 0.000 1.191 317 S HN 0.408 nan 8.310 nan 0.000 0.429 318 c N 4.561 123.176 118.600 0.024 0.000 2.388 318 c HA 0.855 5.425 4.570 -0.000 0.000 0.362 318 c C -0.044 174.010 174.090 -0.061 0.000 1.266 318 c CA -0.330 55.986 56.329 -0.021 0.000 2.028 318 c CB -0.636 41.862 42.510 -0.020 0.000 2.440 318 c HN 0.844 nan 8.230 nan 0.000 0.547 319 I N 5.020 125.506 120.570 -0.141 0.000 2.724 319 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 319 I C -0.870 175.070 176.117 -0.296 0.000 1.388 319 I CA -0.195 60.923 61.300 -0.303 0.000 1.081 319 I CB 1.361 38.966 38.000 -0.658 0.000 1.368 319 I HN 0.827 nan 8.210 nan 0.000 0.429 320 E N 6.613 126.732 120.200 -0.135 0.000 2.197 320 E HA 0.453 4.803 4.350 -0.000 0.000 0.281 320 E C -1.868 174.764 176.600 0.054 0.000 0.995 320 E CA -0.578 55.821 56.400 -0.001 0.000 0.808 320 E CB 1.333 31.111 29.700 0.130 0.000 1.093 320 E HN 0.511 nan 8.360 nan 0.000 0.394 321 Y N 1.025 121.421 120.300 0.159 0.000 2.468 321 Y HA 0.373 4.923 4.550 -0.000 0.000 0.342 321 Y C 0.400 176.329 175.900 0.048 0.000 1.021 321 Y CA -1.361 56.828 58.100 0.148 0.000 1.079 321 Y CB 1.532 40.053 38.460 0.102 0.000 1.226 321 Y HN 0.278 nan 8.280 nan 0.000 0.460 322 R N 3.727 124.301 120.500 0.123 0.000 2.265 322 R HA 0.317 4.657 4.340 -0.000 0.000 0.314 322 R C -2.799 173.536 176.300 0.058 0.000 1.053 322 R CA -1.643 54.451 56.100 -0.011 0.000 0.931 322 R CB 0.784 30.956 30.300 -0.213 0.000 1.024 322 R HN 0.404 nan 8.270 nan 0.000 0.457 323 P HA 0.190 nan 4.420 nan 0.000 0.285 323 P C -0.939 176.504 177.300 0.237 0.000 1.269 323 P CA -0.730 62.442 63.100 0.120 0.000 0.844 323 P CB 1.155 32.909 31.700 0.091 0.000 1.094 324 N N 2.120 120.925 118.700 0.174 0.000 2.419 324 N HA 0.201 4.941 4.740 -0.000 0.000 0.277 324 N C -1.792 173.681 175.510 -0.061 0.000 1.006 324 N CA -1.688 51.406 53.050 0.073 0.000 0.923 324 N CB 0.991 39.480 38.487 0.002 0.000 1.140 324 N HN 0.226 nan 8.380 nan 0.000 0.488 325 P HA -0.235 nan 4.420 nan 0.000 0.219 325 P C 0.848 177.876 177.300 -0.454 0.000 1.153 325 P CA 1.638 64.223 63.100 -0.859 0.000 0.865 325 P CB 0.138 31.500 31.700 -0.563 0.000 0.788 326 N N -1.078 117.479 118.700 -0.239 0.000 2.453 326 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 326 N C 0.520 175.959 175.510 -0.118 0.000 1.041 326 N CA 0.462 53.420 53.050 -0.154 0.000 0.900 326 N CB -0.416 38.011 38.487 -0.100 0.000 0.961 326 N HN 0.065 nan 8.380 nan 0.000 0.443 327 A N 0.196 122.955 122.820 -0.101 0.000 2.286 327 A HA 0.489 4.809 4.320 -0.000 0.000 0.286 327 A C 1.156 178.716 177.584 -0.040 0.000 1.097 327 A CA -0.512 51.491 52.037 -0.056 0.000 0.821 327 A CB 0.502 19.483 19.000 -0.032 0.000 1.076 327 A HN 0.446 nan 8.150 nan 0.000 0.490 328 M N 2.248 121.819 119.600 -0.047 0.000 2.287 328 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 328 M C 1.473 177.728 176.300 -0.075 0.000 1.079 328 M CA 1.879 57.139 55.300 -0.066 0.000 1.146 328 M CB -0.630 31.936 32.600 -0.057 0.000 1.374 328 M HN 0.664 nan 8.290 nan 0.000 0.435 329 L N -1.103 120.114 121.223 -0.010 0.000 2.551 329 L HA -0.107 4.233 4.340 -0.000 0.000 0.230 329 L C 2.069 178.960 176.870 0.035 0.000 1.163 329 L CA 1.299 56.176 54.840 0.061 0.000 0.826 329 L CB -1.260 40.833 42.059 0.056 0.000 0.943 329 L HN 0.423 nan 8.230 nan 0.000 0.452 330 Y N 1.230 121.458 120.300 -0.120 0.000 2.421 330 Y HA -0.247 4.303 4.550 -0.000 0.000 0.292 330 Y C 2.829 178.635 175.900 -0.157 0.000 1.136 330 Y CA 1.866 59.904 58.100 -0.104 0.000 1.255 330 Y CB -0.102 38.301 38.460 -0.096 0.000 0.991 330 Y HN 0.456 nan 8.280 nan 0.000 0.552 331 Q N -0.413 119.289 119.800 -0.163 0.000 2.291 331 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 331 Q C 0.583 176.359 176.000 -0.374 0.000 0.976 331 Q CA 1.283 56.874 55.803 -0.354 0.000 0.875 331 Q CB -0.278 28.058 28.738 -0.670 0.000 0.927 331 Q HN 0.621 nan 8.270 nan 0.000 0.450 332 F N 0.026 119.971 119.950 -0.009 0.000 2.668 332 F HA 0.346 4.873 4.527 -0.000 0.000 0.297 332 F C 1.003 176.783 175.800 -0.033 0.000 1.124 332 F CA -0.623 57.376 58.000 -0.003 0.000 1.353 332 F CB 0.493 39.500 39.000 0.012 0.000 0.992 332 F HN -0.007 nan 8.300 nan 0.000 0.524 333 G N -0.299 108.476 108.800 -0.042 0.000 2.476 333 G HA2 0.518 4.478 3.960 -0.000 0.000 0.286 333 G HA3 0.518 4.478 3.960 -0.000 0.000 0.286 333 G C -1.202 173.634 174.900 -0.107 0.000 1.177 333 G CA -0.109 44.862 45.100 -0.215 0.000 0.870 333 G HN 0.497 nan 8.290 nan 0.000 0.528 334 H N -2.262 116.762 119.070 -0.077 0.000 2.948 334 H HA 0.460 5.016 4.556 -0.000 0.000 0.315 334 H C -1.413 173.873 175.328 -0.071 0.000 1.360 334 H CA -1.141 54.870 56.048 -0.062 0.000 1.125 334 H CB 0.706 30.450 29.762 -0.029 0.000 1.844 334 H HN 0.317 nan 8.280 nan 0.000 0.529 335 D N 0.510 120.980 120.400 0.116 0.000 2.302 335 D HA 0.191 4.831 4.640 -0.000 0.000 0.248 335 D C 0.055 176.406 176.300 0.086 0.000 1.094 335 D CA -0.324 53.672 54.000 -0.006 0.000 0.897 335 D CB 1.782 42.547 40.800 -0.058 0.000 1.200 335 D HN 0.503 nan 8.370 nan 0.000 0.429 336 S N 1.804 117.462 115.700 -0.069 0.000 2.558 336 S HA 0.123 4.593 4.470 -0.000 0.000 0.288 336 S C -2.350 172.213 174.600 -0.061 0.000 1.318 336 S CA -0.971 57.221 58.200 -0.013 0.000 1.056 336 S CB 0.311 63.479 63.200 -0.053 0.000 0.853 336 S HN 0.119 nan 8.310 nan 0.000 0.505 337 P HA 0.205 nan 4.420 nan 0.000 0.269 337 P C -2.374 174.857 177.300 -0.115 0.000 1.215 337 P CA -1.155 61.898 63.100 -0.077 0.000 0.780 337 P CB -0.168 31.480 31.700 -0.087 0.000 0.898 338 P HA 0.022 nan 4.420 nan 0.000 0.272 338 P C -0.313 176.924 177.300 -0.106 0.000 1.230 338 P CA -0.308 62.734 63.100 -0.098 0.000 0.788 338 P CB 0.423 32.078 31.700 -0.074 0.000 0.949 339 L N 1.983 123.152 121.223 -0.090 0.000 2.628 339 L HA 0.009 4.349 4.340 -0.000 0.000 0.274 339 L C 0.316 177.136 176.870 -0.083 0.000 1.209 339 L CA 1.034 55.819 54.840 -0.091 0.000 0.930 339 L CB -1.068 40.957 42.059 -0.057 0.000 1.183 339 L HN 0.325 nan 8.230 nan 0.000 0.492 340 D N 3.781 124.118 120.400 -0.105 0.000 2.456 340 D HA 0.047 4.687 4.640 -0.000 0.000 0.287 340 D C 0.817 177.086 176.300 -0.050 0.000 1.186 340 D CA -0.246 53.712 54.000 -0.070 0.000 0.916 340 D CB 0.748 41.501 40.800 -0.079 0.000 1.029 340 D HN 0.793 nan 8.370 nan 0.000 0.498 341 E N 1.116 121.299 120.200 -0.028 0.000 2.339 341 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 341 E C 1.344 177.956 176.600 0.019 0.000 1.015 341 E CA 1.138 57.534 56.400 -0.006 0.000 0.841 341 E CB 0.258 29.959 29.700 0.002 0.000 0.754 341 E HN 0.306 nan 8.360 nan 0.000 0.508 342 V N -0.345 119.583 119.914 0.023 0.000 2.500 342 V HA -0.018 4.102 4.120 -0.000 0.000 0.243 342 V C 2.158 178.303 176.094 0.084 0.000 1.039 342 V CA 1.270 63.599 62.300 0.048 0.000 1.053 342 V CB -0.302 31.547 31.823 0.042 0.000 0.695 342 V HN 0.443 nan 8.190 nan 0.000 0.463 343 A N 0.027 122.895 122.820 0.080 0.000 1.933 343 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 343 A C 2.115 179.824 177.584 0.208 0.000 1.175 343 A CA 1.455 53.588 52.037 0.160 0.000 0.628 343 A CB -0.512 18.565 19.000 0.129 0.000 0.814 343 A HN 0.490 nan 8.150 nan 0.000 0.444 344 L N -1.191 120.081 121.223 0.082 0.000 2.362 344 L HA -0.165 4.175 4.340 -0.000 0.000 0.219 344 L C 2.615 179.629 176.870 0.239 0.000 1.134 344 L CA 1.383 56.298 54.840 0.125 0.000 0.807 344 L CB -0.378 41.691 42.059 0.016 0.000 0.927 344 L HN 0.551 nan 8.230 nan 0.000 0.447 345 Q N -0.829 119.080 119.800 0.182 0.000 2.402 345 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 345 Q C 1.887 177.990 176.000 0.173 0.000 0.919 345 Q CA 0.328 56.227 55.803 0.161 0.000 0.923 345 Q CB 0.561 29.358 28.738 0.099 0.000 1.048 345 Q HN 0.339 nan 8.270 nan 0.000 0.515 346 E N -0.491 119.835 120.200 0.210 0.000 2.102 346 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 346 E C 1.464 178.213 176.600 0.249 0.000 0.971 346 E CA 0.455 56.961 56.400 0.177 0.000 0.821 346 E CB -0.370 29.431 29.700 0.169 0.000 0.777 346 E HN 0.334 nan 8.360 nan 0.000 0.460 347 Y N 2.511 122.995 120.300 0.306 0.000 2.062 347 Y HA -0.354 4.196 4.550 -0.000 0.000 0.273 347 Y C 2.389 178.513 175.900 0.373 0.000 1.206 347 Y CA 2.368 60.749 58.100 0.468 0.000 1.125 347 Y CB -0.172 38.638 38.460 0.582 0.000 0.951 347 Y HN -0.093 nan 8.280 nan 0.000 0.501 348 R N -0.254 120.425 120.500 0.299 0.000 2.070 348 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 348 R C 2.606 178.925 176.300 0.032 0.000 1.138 348 R CA 2.352 58.534 56.100 0.136 0.000 0.936 348 R CB -1.261 29.157 30.300 0.196 0.000 0.839 348 R HN 0.604 nan 8.270 nan 0.000 0.429 349 T N -2.044 112.533 114.554 0.038 0.000 2.962 349 T HA -0.024 4.326 4.350 -0.000 0.000 0.270 349 T C 1.871 176.517 174.700 -0.090 0.000 1.088 349 T CA 0.984 63.075 62.100 -0.016 0.000 1.127 349 T CB -0.345 68.520 68.868 -0.004 0.000 0.883 349 T HN -0.052 nan 8.240 nan 0.000 0.493 350 V N 1.933 121.755 119.914 -0.153 0.000 2.283 350 V HA 0.010 4.130 4.120 -0.000 0.000 0.243 350 V C 3.223 179.094 176.094 -0.372 0.000 1.039 350 V CA 1.485 63.569 62.300 -0.360 0.000 1.016 350 V CB -1.389 30.028 31.823 -0.677 0.000 0.650 350 V HN 0.625 nan 8.190 nan 0.000 0.449 351 A N 0.234 122.892 122.820 -0.271 0.000 1.892 351 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 351 A C 2.411 179.956 177.584 -0.065 0.000 1.188 351 A CA 2.357 54.344 52.037 -0.084 0.000 0.631 351 A CB -0.670 18.286 19.000 -0.074 0.000 0.822 351 A HN 0.478 nan 8.150 nan 0.000 0.447 352 R N -0.418 120.046 120.500 -0.060 0.000 2.152 352 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 352 R C 1.929 178.205 176.300 -0.040 0.000 1.117 352 R CA 1.716 57.797 56.100 -0.031 0.000 0.981 352 R CB -0.182 30.108 30.300 -0.016 0.000 0.870 352 R HN 0.516 nan 8.270 nan 0.000 0.451 353 S N 0.504 116.159 115.700 -0.075 0.000 2.421 353 S HA 0.102 4.572 4.470 -0.000 0.000 0.224 353 S C 0.790 175.348 174.600 -0.070 0.000 1.035 353 S CA -0.047 58.110 58.200 -0.073 0.000 0.953 353 S CB 0.049 63.191 63.200 -0.096 0.000 0.810 353 S HN 0.142 nan 8.310 nan 0.000 0.497 354 L N 2.395 123.560 121.223 -0.098 0.000 2.482 354 L HA 0.146 4.485 4.340 -0.000 0.000 0.273 354 L C -2.100 174.760 176.870 -0.016 0.000 1.228 354 L CA -1.410 53.391 54.840 -0.065 0.000 0.827 354 L CB -0.346 41.673 42.059 -0.067 0.000 1.099 354 L HN 0.061 nan 8.230 nan 0.000 0.494 355 P HA 0.057 nan 4.420 nan 0.000 0.275 355 P C 0.756 178.072 177.300 0.026 0.000 1.266 355 P CA -0.596 62.517 63.100 0.021 0.000 0.793 355 P CB 0.569 32.281 31.700 0.021 0.000 1.074 356 V N -0.709 119.237 119.914 0.054 0.000 2.261 356 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 356 V C 1.054 177.142 176.094 -0.009 0.000 1.047 356 V CA 2.610 64.948 62.300 0.063 0.000 1.015 356 V CB -1.093 30.814 31.823 0.140 0.000 0.642 356 V HN 0.772 nan 8.190 nan 0.000 0.446 357 A N -1.821 120.936 122.820 -0.104 0.000 2.529 357 A HA 0.799 5.119 4.320 -0.000 0.000 0.296 357 A C -1.410 175.843 177.584 -0.552 0.000 1.205 357 A CA -0.059 51.769 52.037 -0.348 0.000 0.671 357 A CB 2.014 20.715 19.000 -0.498 0.000 1.301 357 A HN 0.317 nan 8.150 nan 0.000 0.450 358 V N 0.669 120.170 119.914 -0.688 0.000 3.098 358 V HA 0.468 4.588 4.120 -0.000 0.000 0.294 358 V C -1.195 174.687 176.094 -0.354 0.000 1.351 358 V CA -0.868 61.147 62.300 -0.476 0.000 0.999 358 V CB 1.930 33.686 31.823 -0.112 0.000 1.104 358 V HN 1.347 nan 8.190 nan 0.000 0.438 359 I N 3.259 123.759 120.570 -0.116 0.000 2.993 359 I HA 0.187 4.357 4.170 -0.000 0.000 0.301 359 I C 1.510 177.620 176.117 -0.012 0.000 1.229 359 I CA 1.089 62.397 61.300 0.012 0.000 1.435 359 I CB -0.605 37.440 38.000 0.074 0.000 1.328 359 I HN 0.887 nan 8.210 nan 0.000 0.584 360 A N 5.697 128.497 122.820 -0.034 0.000 1.869 360 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 360 A C 2.413 180.056 177.584 0.098 0.000 1.203 360 A CA 3.226 55.263 52.037 0.001 0.000 0.638 360 A CB -1.237 17.735 19.000 -0.047 0.000 0.831 360 A HN 1.228 nan 8.150 nan 0.000 0.450 361 A N -1.067 121.790 122.820 0.061 0.000 1.893 361 A HA -0.397 3.923 4.320 -0.000 0.000 0.222 361 A C 2.041 179.639 177.584 0.025 0.000 1.309 361 A CA 2.610 54.675 52.037 0.046 0.000 0.681 361 A CB -1.044 17.970 19.000 0.023 0.000 0.842 361 A HN 0.632 nan 8.150 nan 0.000 0.468 362 Q N -1.051 118.754 119.800 0.008 0.000 2.576 362 Q HA -0.089 4.251 4.340 -0.000 0.000 0.218 362 Q C 1.809 177.762 176.000 -0.078 0.000 0.983 362 Q CA 1.225 57.017 55.803 -0.019 0.000 0.920 362 Q CB -0.492 28.240 28.738 -0.010 0.000 0.973 362 Q HN 0.824 nan 8.270 nan 0.000 0.528 363 T N -1.773 112.727 114.554 -0.091 0.000 2.821 363 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 363 T C 1.658 176.198 174.700 -0.266 0.000 1.046 363 T CA 1.178 63.076 62.100 -0.337 0.000 1.139 363 T CB -0.082 68.660 68.868 -0.211 0.000 0.871 363 T HN 0.407 nan 8.240 nan 0.000 0.454 364 A N 1.472 124.227 122.820 -0.108 0.000 1.877 364 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 364 A C 2.596 180.175 177.584 -0.008 0.000 1.186 364 A CA 2.334 54.337 52.037 -0.057 0.000 0.620 364 A CB -1.147 17.826 19.000 -0.046 0.000 0.822 364 A HN 0.780 nan 8.150 nan 0.000 0.443 365 S N -1.098 114.591 115.700 -0.019 0.000 2.603 365 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 365 S C 1.661 176.269 174.600 0.012 0.000 0.972 365 S CA 0.882 59.086 58.200 0.006 0.000 0.935 365 S CB -0.402 62.792 63.200 -0.010 0.000 0.769 365 S HN 0.333 nan 8.310 nan 0.000 0.536 366 M N 0.929 120.521 119.600 -0.014 0.000 2.108 366 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 366 M C 1.838 178.217 176.300 0.131 0.000 1.066 366 M CA 1.417 56.726 55.300 0.014 0.000 1.107 366 M CB -1.341 31.216 32.600 -0.073 0.000 1.356 366 M HN 0.717 nan 8.290 nan 0.000 0.406 367 W N 1.434 122.696 121.300 -0.063 0.000 2.355 367 W HA -0.220 4.440 4.660 -0.000 0.000 0.309 367 W C 1.695 178.186 176.519 -0.047 0.000 1.206 367 W CA 0.975 58.282 57.345 -0.064 0.000 1.284 367 W CB -0.018 29.395 29.460 -0.077 0.000 1.145 367 W HN 0.200 nan 8.180 nan 0.000 0.502 368 E N 0.247 120.438 120.200 -0.015 0.000 2.265 368 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 368 E C 2.004 178.495 176.600 -0.182 0.000 0.996 368 E CA 0.975 57.273 56.400 -0.170 0.000 0.832 368 E CB -0.430 29.239 29.700 -0.053 0.000 0.756 368 E HN 0.449 nan 8.360 nan 0.000 0.491 369 R N 0.520 120.948 120.500 -0.119 0.000 2.062 369 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 369 R C 2.327 178.513 176.300 -0.190 0.000 1.125 369 R CA 0.752 56.780 56.100 -0.119 0.000 0.966 369 R CB 0.028 30.287 30.300 -0.068 0.000 0.861 369 R HN -0.017 nan 8.270 nan 0.000 0.433 370 V N 1.565 121.348 119.914 -0.219 0.000 2.237 370 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 370 V C 2.267 178.096 176.094 -0.442 0.000 1.046 370 V CA 1.863 63.977 62.300 -0.310 0.000 1.007 370 V CB -0.494 31.207 31.823 -0.204 0.000 0.638 370 V HN 0.350 nan 8.190 nan 0.000 0.445 371 K N 0.147 120.101 120.400 -0.742 0.000 2.052 371 K HA -0.304 4.016 4.320 -0.000 0.000 0.215 371 K C 2.496 178.868 176.600 -0.381 0.000 1.053 371 K CA 2.189 58.041 56.287 -0.725 0.000 0.934 371 K CB -0.578 31.410 32.500 -0.853 0.000 0.717 371 K HN 0.459 nan 8.250 nan 0.000 0.450 372 S N 0.739 116.258 115.700 -0.300 0.000 2.387 372 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 372 S C 1.878 176.381 174.600 -0.162 0.000 1.035 372 S CA 1.410 59.494 58.200 -0.193 0.000 1.014 372 S CB -0.323 62.786 63.200 -0.152 0.000 0.836 372 S HN 0.285 nan 8.310 nan 0.000 0.466 373 I N 0.876 121.338 120.570 -0.180 0.000 2.353 373 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 373 I C 2.256 178.294 176.117 -0.131 0.000 1.119 373 I CA 0.946 62.158 61.300 -0.147 0.000 1.417 373 I CB -0.409 37.490 38.000 -0.169 0.000 1.078 373 I HN 0.334 nan 8.210 nan 0.000 0.421 374 I N 1.147 121.622 120.570 -0.158 0.000 2.142 374 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 374 I C 2.457 178.521 176.117 -0.088 0.000 1.078 374 I CA 1.670 62.901 61.300 -0.114 0.000 1.343 374 I CB -0.448 37.473 38.000 -0.132 0.000 1.046 374 I HN 0.192 nan 8.210 nan 0.000 0.405 375 K N 0.403 120.739 120.400 -0.108 0.000 2.209 375 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 375 K C 2.120 178.683 176.600 -0.062 0.000 1.048 375 K CA 1.373 57.612 56.287 -0.080 0.000 0.940 375 K CB -0.083 32.362 32.500 -0.091 0.000 0.729 375 K HN 0.207 nan 8.250 nan 0.000 0.451 376 S N -0.069 115.591 115.700 -0.067 0.000 2.470 376 S HA -0.040 4.429 4.470 -0.000 0.000 0.225 376 S C 1.856 176.432 174.600 -0.040 0.000 1.006 376 S CA 0.615 58.784 58.200 -0.051 0.000 0.934 376 S CB 0.185 63.352 63.200 -0.056 0.000 0.778 376 S HN 0.232 nan 8.310 nan 0.000 0.517 377 S N 0.860 116.535 115.700 -0.041 0.000 2.425 377 S HA 0.143 4.613 4.470 -0.000 0.000 0.225 377 S C 1.479 176.069 174.600 -0.018 0.000 1.024 377 S CA 0.346 58.530 58.200 -0.027 0.000 0.951 377 S CB -0.114 63.070 63.200 -0.026 0.000 0.796 377 S HN 0.252 nan 8.310 nan 0.000 0.498 378 L N 1.363 122.573 121.223 -0.022 0.000 2.418 378 L HA 0.364 4.704 4.340 -0.000 0.000 0.218 378 L C 2.312 179.173 176.870 -0.015 0.000 1.125 378 L CA 1.011 55.842 54.840 -0.014 0.000 0.835 378 L CB -0.904 41.145 42.059 -0.016 0.000 0.953 378 L HN 0.356 nan 8.230 nan 0.000 0.454 379 A N -0.468 122.339 122.820 -0.021 0.000 1.843 379 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 379 A C 1.901 179.477 177.584 -0.014 0.000 1.202 379 A CA 0.853 52.879 52.037 -0.019 0.000 0.607 379 A CB -0.785 18.201 19.000 -0.024 0.000 0.847 379 A HN 0.252 nan 8.150 nan 0.000 0.445 380 A N -0.441 122.370 122.820 -0.014 0.000 2.711 380 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 380 A C 0.582 178.162 177.584 -0.006 0.000 1.607 380 A CA 0.864 52.895 52.037 -0.010 0.000 1.370 380 A CB -1.595 17.398 19.000 -0.012 0.000 0.934 380 A HN 1.297 nan 8.150 nan 0.000 0.628 381 A N 0.000 122.817 122.820 -0.005 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 381 A CB 0.000 19.001 19.000 0.001 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486