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 2bkt_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSSVILTNYM DTQYYGEIGI GTPPQTFKVV FDTGSSNVWV PSSKcSRLYT DATA SEQUENCE AcVYHKLFDA SDSSSYKHNG TELTLRYSTG TVSGFLSQDI ITVGGITVTQ DATA SEQUENCE MFGEVTEMPA LPFMLAEFDG VVGMGFIEQA IGRVTPIFDN IISQGVLKED DATA SEQUENCE VFSFYYNRDS EXXLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRLFDYVVK DATA SEQUENCE cNEGPTLPDI SFHLGGKEYT LTSADYVFQE SYSSKKLcTL AIHAMDIPPP DATA SEQUENCE TGPTWALGAT FIRKFYTEFD RRNNRIGFAL AR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.133 62.100 0.055 0.000 1.349 2 T CB 0.000 68.907 68.868 0.065 0.000 0.612 3 S N 1.737 117.464 115.700 0.045 0.000 2.547 3 S HA 0.791 5.261 4.470 0.000 0.000 0.281 3 S C -0.684 173.922 174.600 0.010 0.000 1.118 3 S CA -0.907 57.307 58.200 0.024 0.000 0.947 3 S CB 1.847 65.055 63.200 0.014 0.000 1.053 3 S HN 0.896 nan 8.310 nan 0.000 0.482 4 S N 1.179 116.877 115.700 -0.004 0.000 2.473 4 S HA 0.758 5.228 4.470 0.000 0.000 0.307 4 S C -0.739 173.819 174.600 -0.071 0.000 1.094 4 S CA -0.675 57.507 58.200 -0.031 0.000 1.070 4 S CB 1.116 64.325 63.200 0.016 0.000 1.019 4 S HN 0.419 nan 8.310 nan 0.000 0.480 5 V N 4.525 124.342 119.914 -0.162 0.000 2.370 5 V HA 0.363 4.484 4.120 0.000 0.000 0.283 5 V C -0.128 175.876 176.094 -0.150 0.000 1.023 5 V CA -0.951 61.232 62.300 -0.195 0.000 0.857 5 V CB 1.010 32.570 31.823 -0.438 0.000 0.985 5 V HN 0.821 nan 8.190 nan 0.000 0.443 6 I N 5.890 126.426 120.570 -0.057 0.000 2.588 6 I HA 0.261 4.431 4.170 0.000 0.000 0.283 6 I C 0.166 176.275 176.117 -0.015 0.000 1.119 6 I CA 0.153 61.444 61.300 -0.014 0.000 1.419 6 I CB 0.689 38.701 38.000 0.021 0.000 1.394 6 I HN 0.406 nan 8.210 nan 0.000 0.562 7 L N 5.055 126.276 121.223 -0.004 0.000 2.342 7 L HA 0.454 4.794 4.340 0.000 0.000 0.271 7 L C 0.215 177.032 176.870 -0.088 0.000 1.008 7 L CA -0.622 54.209 54.840 -0.014 0.000 0.818 7 L CB 2.025 44.122 42.059 0.062 0.000 1.296 7 L HN 0.495 nan 8.230 nan 0.000 0.427 8 T N 1.373 115.747 114.554 -0.301 0.000 2.799 8 T HA 0.167 4.517 4.350 0.000 0.000 0.286 8 T C -0.181 174.189 174.700 -0.550 0.000 0.973 8 T CA -0.344 61.504 62.100 -0.421 0.000 1.035 8 T CB 0.624 69.127 68.868 -0.608 0.000 0.932 8 T HN 0.517 nan 8.240 nan 0.000 0.469 9 N N 2.607 121.078 118.700 -0.382 0.000 2.457 9 N HA 0.220 4.960 4.740 0.000 0.000 0.250 9 N C -1.378 173.919 175.510 -0.355 0.000 0.982 9 N CA -0.518 52.159 53.050 -0.621 0.000 0.941 9 N CB 0.500 38.674 38.487 -0.522 0.000 1.120 9 N HN 0.562 nan 8.380 nan 0.000 0.505 10 Y N 5.954 125.998 120.300 -0.428 0.000 2.434 10 Y HA 0.254 4.804 4.550 0.000 0.000 0.341 10 Y C 0.348 176.161 175.900 -0.146 0.000 0.965 10 Y CA -0.541 57.468 58.100 -0.150 0.000 1.205 10 Y CB 0.324 38.840 38.460 0.095 0.000 1.121 10 Y HN 0.644 nan 8.280 nan 0.000 0.507 11 M N 5.477 124.744 119.600 -0.555 0.000 2.210 11 M HA -0.375 4.105 4.480 0.000 0.000 0.198 11 M C -0.023 176.152 176.300 -0.208 0.000 0.319 11 M CA 1.375 56.401 55.300 -0.458 0.000 0.399 11 M CB -1.012 31.146 32.600 -0.736 0.000 1.227 11 M HN 0.773 nan 8.290 nan 0.000 0.931 12 D N -2.207 118.089 120.400 -0.172 0.000 3.044 12 D HA -0.226 4.414 4.640 0.000 0.000 0.223 12 D C 1.209 177.659 176.300 0.249 0.000 1.191 12 D CA 2.063 56.099 54.000 0.059 0.000 0.881 12 D CB -1.092 39.891 40.800 0.305 0.000 1.115 12 D HN 0.852 nan 8.370 nan 0.000 0.408 13 T N -4.511 110.099 114.554 0.092 0.000 3.000 13 T HA 0.150 4.500 4.350 0.000 0.000 0.248 13 T C 0.708 175.537 174.700 0.214 0.000 1.034 13 T CA -0.049 62.176 62.100 0.208 0.000 1.060 13 T CB 0.593 69.517 68.868 0.093 0.000 0.983 13 T HN 0.120 nan 8.240 nan 0.000 0.482 14 Q N 0.458 120.348 119.800 0.149 0.000 2.290 14 Q HA 0.474 4.814 4.340 0.000 0.000 0.269 14 Q C -2.007 173.981 176.000 -0.019 0.000 1.016 14 Q CA -0.643 55.334 55.803 0.291 0.000 0.754 14 Q CB 1.948 31.109 28.738 0.705 0.000 1.247 14 Q HN 0.422 nan 8.270 nan 0.000 0.451 15 Y N 2.572 122.789 120.300 -0.137 0.000 2.334 15 Y HA 0.422 4.972 4.550 0.000 0.000 0.336 15 Y C -0.665 175.144 175.900 -0.151 0.000 0.960 15 Y CA -0.801 57.086 58.100 -0.356 0.000 1.164 15 Y CB 0.862 38.757 38.460 -0.941 0.000 1.155 15 Y HN 0.490 nan 8.280 nan 0.000 0.478 16 Y N 0.194 120.526 120.300 0.054 0.000 2.581 16 Y HA 0.995 5.545 4.550 0.000 0.000 0.345 16 Y C -0.167 175.847 175.900 0.189 0.000 1.036 16 Y CA -1.685 56.449 58.100 0.056 0.000 1.042 16 Y CB 1.302 39.718 38.460 -0.075 0.000 1.289 16 Y HN 0.608 nan 8.280 nan 0.000 0.471 17 G N -0.014 109.114 108.800 0.547 0.000 3.251 17 G HA2 0.621 4.581 3.960 0.000 0.000 0.248 17 G HA3 0.621 4.581 3.960 0.000 0.000 0.248 17 G C -1.600 173.566 174.900 0.444 0.000 1.320 17 G CA -1.157 44.221 45.100 0.464 0.000 0.982 17 G HN 0.629 nan 8.290 nan 0.000 0.575 18 E N -0.239 120.163 120.200 0.337 0.000 2.210 18 E HA 0.460 4.810 4.350 0.000 0.000 0.266 18 E C -0.751 175.991 176.600 0.237 0.000 0.883 18 E CA -0.432 56.117 56.400 0.248 0.000 0.761 18 E CB 2.471 32.272 29.700 0.168 0.000 1.156 18 E HN 0.540 nan 8.360 nan 0.000 0.412 19 I N -1.562 119.120 120.570 0.186 0.000 2.740 19 I HA 0.771 4.941 4.170 0.000 0.000 0.303 19 I C -0.031 176.158 176.117 0.120 0.000 1.044 19 I CA -1.065 60.313 61.300 0.130 0.000 1.064 19 I CB 2.175 40.196 38.000 0.036 0.000 1.249 19 I HN 0.465 nan 8.210 nan 0.000 0.433 20 G N 5.401 114.248 108.800 0.078 0.000 2.416 20 G HA2 0.725 4.685 3.960 0.000 0.000 0.324 20 G HA3 0.725 4.685 3.960 0.000 0.000 0.324 20 G C -0.920 174.009 174.900 0.049 0.000 1.194 20 G CA -0.704 44.450 45.100 0.090 0.000 0.922 20 G HN 0.611 nan 8.290 nan 0.000 0.467 21 I N 1.773 122.407 120.570 0.106 0.000 2.436 21 I HA 0.678 4.848 4.170 0.000 0.000 0.289 21 I C 0.683 176.908 176.117 0.180 0.000 1.010 21 I CA -0.346 60.935 61.300 -0.032 0.000 1.098 21 I CB 1.742 39.505 38.000 -0.396 0.000 1.266 21 I HN 0.986 nan 8.210 nan 0.000 0.434 22 G N 4.233 113.125 108.800 0.154 0.000 2.728 22 G HA2 -0.128 3.832 3.960 0.000 0.000 0.294 22 G HA3 -0.128 3.832 3.960 0.000 0.000 0.294 22 G C -0.611 174.396 174.900 0.178 0.000 1.342 22 G CA -0.825 44.434 45.100 0.265 0.000 0.866 22 G HN 0.597 nan 8.290 nan 0.000 0.534 23 T N 3.287 117.943 114.554 0.171 0.000 2.930 23 T HA 0.648 4.998 4.350 0.000 0.000 0.313 23 T C -2.283 172.478 174.700 0.101 0.000 1.019 23 T CA -0.474 61.695 62.100 0.116 0.000 1.004 23 T CB 2.495 71.424 68.868 0.102 0.000 0.987 23 T HN 0.679 nan 8.240 nan 0.000 0.456 24 P HA 0.327 nan 4.420 nan 0.000 0.274 24 P C -2.918 174.441 177.300 0.098 0.000 1.246 24 P CA -2.008 61.136 63.100 0.074 0.000 0.795 24 P CB -0.305 31.425 31.700 0.049 0.000 1.006 25 P HA 0.076 nan 4.420 nan 0.000 0.261 25 P C -0.422 176.941 177.300 0.104 0.000 1.203 25 P CA 0.731 63.890 63.100 0.099 0.000 0.767 25 P CB -0.065 31.676 31.700 0.068 0.000 0.785 26 Q N 2.042 121.951 119.800 0.182 0.000 2.390 26 Q HA 0.213 4.553 4.340 0.000 0.000 0.249 26 Q C -0.046 176.004 176.000 0.083 0.000 0.996 26 Q CA -0.285 55.608 55.803 0.149 0.000 0.899 26 Q CB 0.594 29.565 28.738 0.389 0.000 1.216 26 Q HN 0.364 nan 8.270 nan 0.000 0.465 27 T N 3.154 117.648 114.554 -0.100 0.000 2.916 27 T HA 0.245 4.595 4.350 0.000 0.000 0.303 27 T C -0.616 173.854 174.700 -0.383 0.000 1.025 27 T CA 0.499 62.539 62.100 -0.100 0.000 1.142 27 T CB 0.109 68.938 68.868 -0.065 0.000 0.947 27 T HN 0.236 nan 8.240 nan 0.000 0.544 28 F N 1.907 121.862 119.950 0.009 0.000 2.557 28 F HA 0.369 4.896 4.527 0.000 0.000 0.316 28 F C 0.482 176.291 175.800 0.015 0.000 1.141 28 F CA -1.135 56.861 58.000 -0.006 0.000 0.922 28 F CB 1.739 40.700 39.000 -0.065 0.000 1.194 28 F HN 0.250 nan 8.300 nan 0.000 0.443 29 K N 3.728 124.219 120.400 0.152 0.000 2.312 29 K HA 0.565 4.885 4.320 0.000 0.000 0.287 29 K C -0.723 175.961 176.600 0.140 0.000 1.062 29 K CA -0.440 55.937 56.287 0.149 0.000 0.934 29 K CB 1.157 33.645 32.500 -0.021 0.000 1.027 29 K HN 0.475 nan 8.250 nan 0.000 0.478 30 V N -0.236 119.749 119.914 0.119 0.000 3.007 30 V HA 0.491 4.611 4.120 0.000 0.000 0.311 30 V C -0.467 175.480 176.094 -0.246 0.000 1.120 30 V CA -1.121 61.118 62.300 -0.101 0.000 0.980 30 V CB 1.925 33.560 31.823 -0.314 0.000 1.033 30 V HN 0.326 nan 8.190 nan 0.000 0.429 31 V N 3.467 123.088 119.914 -0.487 0.000 2.432 31 V HA 0.452 4.572 4.120 0.000 0.000 0.275 31 V C -0.497 175.440 176.094 -0.262 0.000 1.043 31 V CA -0.043 62.024 62.300 -0.388 0.000 0.925 31 V CB 1.104 32.536 31.823 -0.653 0.000 0.985 31 V HN 0.726 nan 8.190 nan 0.000 0.466 32 F N 3.493 123.480 119.950 0.062 0.000 2.375 32 F HA 0.323 4.851 4.527 0.000 0.000 0.362 32 F C 0.413 176.274 175.800 0.102 0.000 1.129 32 F CA -0.716 57.345 58.000 0.102 0.000 1.154 32 F CB 0.605 39.690 39.000 0.142 0.000 1.205 32 F HN 0.424 nan 8.300 nan 0.000 0.513 33 D N 1.999 122.429 120.400 0.050 0.000 2.373 33 D HA 0.118 4.758 4.640 0.000 0.000 0.227 33 D C 1.020 177.275 176.300 -0.076 0.000 1.091 33 D CA -0.314 53.674 54.000 -0.021 0.000 0.840 33 D CB 1.074 41.881 40.800 0.011 0.000 1.060 33 D HN 0.535 nan 8.370 nan 0.000 0.502 34 T N 0.073 114.492 114.554 -0.226 0.000 3.148 34 T HA 0.146 4.496 4.350 0.000 0.000 0.253 34 T C 1.514 176.285 174.700 0.118 0.000 1.134 34 T CA 0.194 62.173 62.100 -0.201 0.000 1.051 34 T CB 0.200 68.581 68.868 -0.812 0.000 0.959 34 T HN 0.314 nan 8.240 nan 0.000 0.525 35 G N 1.010 109.863 108.800 0.089 0.000 2.887 35 G HA2 0.357 4.317 3.960 0.000 0.000 0.211 35 G HA3 0.357 4.317 3.960 0.000 0.000 0.211 35 G C 0.476 175.473 174.900 0.162 0.000 1.152 35 G CA 0.167 45.360 45.100 0.155 0.000 0.769 35 G HN 0.719 nan 8.290 nan 0.000 0.541 36 S N -1.415 114.369 115.700 0.140 0.000 2.667 36 S HA 0.654 5.124 4.470 0.000 0.000 0.292 36 S C 0.034 174.713 174.600 0.132 0.000 1.126 36 S CA -0.377 57.916 58.200 0.154 0.000 0.881 36 S CB 2.122 65.422 63.200 0.166 0.000 1.132 36 S HN -0.088 nan 8.310 nan 0.000 0.492 37 S N 0.525 116.302 115.700 0.127 0.000 2.730 37 S HA 0.368 4.838 4.470 0.000 0.000 0.244 37 S C -0.477 174.130 174.600 0.012 0.000 1.022 37 S CA -0.485 57.760 58.200 0.075 0.000 1.014 37 S CB -0.408 62.846 63.200 0.091 0.000 0.963 37 S HN 0.704 nan 8.310 nan 0.000 0.540 38 N N 0.577 119.288 118.700 0.019 0.000 2.404 38 N HA 0.564 5.304 4.740 0.000 0.000 0.297 38 N C -1.103 174.332 175.510 -0.125 0.000 1.163 38 N CA -0.545 52.411 53.050 -0.157 0.000 0.864 38 N CB 1.349 39.544 38.487 -0.487 0.000 1.247 38 N HN -0.123 nan 8.380 nan 0.000 0.510 39 V N 1.596 121.359 119.914 -0.250 0.000 2.370 39 V HA 0.398 4.518 4.120 0.000 0.000 0.279 39 V C -0.815 175.138 176.094 -0.235 0.000 1.029 39 V CA -0.442 61.742 62.300 -0.192 0.000 0.870 39 V CB 0.490 32.203 31.823 -0.184 0.000 0.984 39 V HN 0.524 nan 8.190 nan 0.000 0.451 40 W N 4.901 126.094 121.300 -0.179 0.000 2.839 40 W HA 0.747 5.407 4.660 0.000 0.000 0.334 40 W C -0.944 175.417 176.519 -0.263 0.000 1.064 40 W CA -0.640 56.588 57.345 -0.195 0.000 1.236 40 W CB 2.297 31.628 29.460 -0.215 0.000 1.405 40 W HN 0.480 nan 8.180 nan 0.000 0.478 41 V N 1.484 121.392 119.914 -0.011 0.000 3.012 41 V HA 0.632 4.752 4.120 0.000 0.000 0.307 41 V C -2.677 173.373 176.094 -0.073 0.000 1.166 41 V CA -2.803 59.377 62.300 -0.200 0.000 0.974 41 V CB 2.133 33.536 31.823 -0.700 0.000 1.040 41 V HN 0.288 nan 8.190 nan 0.000 0.428 42 P HA 0.192 nan 4.420 nan 0.000 0.271 42 P C -0.047 177.318 177.300 0.108 0.000 1.216 42 P CA 0.409 63.525 63.100 0.028 0.000 0.776 42 P CB 1.317 33.055 31.700 0.063 0.000 0.881 43 S N 1.047 116.795 115.700 0.080 0.000 2.601 43 S HA 0.148 4.618 4.470 0.000 0.000 0.271 43 S C 1.624 176.315 174.600 0.152 0.000 1.305 43 S CA -0.144 58.138 58.200 0.137 0.000 1.022 43 S CB 0.140 63.419 63.200 0.133 0.000 0.940 43 S HN 0.489 nan 8.310 nan 0.000 0.525 44 S N 3.228 119.006 115.700 0.130 0.000 2.481 44 S HA 0.050 4.520 4.470 0.000 0.000 0.231 44 S C 1.248 175.904 174.600 0.093 0.000 0.996 44 S CA 0.324 58.570 58.200 0.075 0.000 0.942 44 S CB -0.159 63.035 63.200 -0.010 0.000 0.768 44 S HN 0.647 nan 8.310 nan 0.000 0.520 45 K N 0.924 121.414 120.400 0.150 0.000 2.432 45 K HA 0.168 4.488 4.320 0.000 0.000 0.196 45 K C 0.770 177.471 176.600 0.167 0.000 1.038 45 K CA -0.078 56.306 56.287 0.162 0.000 0.986 45 K CB -1.160 31.486 32.500 0.244 0.000 0.782 45 K HN 0.531 nan 8.250 nan 0.000 0.485 46 c N 3.237 121.933 118.600 0.160 0.000 2.638 46 c HA 0.090 4.660 4.570 0.000 0.000 0.410 46 c C 1.219 175.431 174.090 0.204 0.000 1.404 46 c CA -0.412 56.016 56.329 0.165 0.000 1.651 46 c CB -1.052 41.531 42.510 0.121 0.000 2.495 46 c HN 0.447 nan 8.230 nan 0.000 0.606 47 S N 4.186 120.067 115.700 0.302 0.000 2.563 47 S HA 0.029 4.499 4.470 0.000 0.000 0.294 47 S C 1.371 176.064 174.600 0.155 0.000 1.279 47 S CA -0.108 58.223 58.200 0.218 0.000 1.069 47 S CB 0.286 63.610 63.200 0.207 0.000 0.828 47 S HN 0.893 nan 8.310 nan 0.000 0.497 48 R N 3.700 124.234 120.500 0.057 0.000 2.261 48 R HA -0.015 4.325 4.340 0.000 0.000 0.236 48 R C 1.701 177.987 176.300 -0.023 0.000 1.141 48 R CA 1.208 57.316 56.100 0.014 0.000 1.001 48 R CB -0.547 29.742 30.300 -0.019 0.000 0.866 48 R HN 0.704 nan 8.270 nan 0.000 0.468 49 L N -0.680 120.486 121.223 -0.095 0.000 2.083 49 L HA -0.125 4.215 4.340 0.000 0.000 0.209 49 L C 0.294 177.020 176.870 -0.240 0.000 1.083 49 L CA 1.168 55.882 54.840 -0.211 0.000 0.752 49 L CB -0.979 40.871 42.059 -0.347 0.000 0.899 49 L HN 0.125 nan 8.230 nan 0.000 0.433 50 Y N 1.231 121.555 120.300 0.040 0.000 2.680 50 Y HA 0.017 4.567 4.550 0.000 0.000 0.356 50 Y C 2.043 177.984 175.900 0.069 0.000 1.122 50 Y CA -0.180 57.954 58.100 0.056 0.000 1.509 50 Y CB -0.418 38.075 38.460 0.054 0.000 1.245 50 Y HN 0.109 nan 8.280 nan 0.000 0.513 51 T N 0.451 115.105 114.554 0.168 0.000 2.680 51 T HA -0.369 3.981 4.350 0.000 0.000 0.268 51 T C 2.194 177.022 174.700 0.213 0.000 1.033 51 T CA 1.593 63.794 62.100 0.168 0.000 1.152 51 T CB -0.249 68.706 68.868 0.145 0.000 0.859 51 T HN 0.739 nan 8.240 nan 0.000 0.452 52 A N 0.196 123.163 122.820 0.246 0.000 2.076 52 A HA -0.115 4.205 4.320 0.000 0.000 0.220 52 A C 2.585 180.377 177.584 0.347 0.000 1.160 52 A CA 1.498 53.722 52.037 0.312 0.000 0.653 52 A CB -1.202 17.977 19.000 0.298 0.000 0.801 52 A HN 0.692 nan 8.150 nan 0.000 0.455 53 c N -2.185 116.556 118.600 0.236 0.000 2.527 53 c HA 0.100 4.670 4.570 0.000 0.000 0.280 53 c C 2.610 176.752 174.090 0.087 0.000 1.353 53 c CA 0.479 56.916 56.329 0.181 0.000 1.749 53 c CB -0.789 41.826 42.510 0.176 0.000 2.088 53 c HN 0.453 nan 8.230 nan 0.000 0.508 54 V N -0.355 119.575 119.914 0.027 0.000 2.332 54 V HA -0.217 3.903 4.120 0.000 0.000 0.248 54 V C 1.121 177.004 176.094 -0.352 0.000 1.055 54 V CA 1.895 64.084 62.300 -0.184 0.000 1.038 54 V CB -0.617 31.047 31.823 -0.264 0.000 0.651 54 V HN 0.623 nan 8.190 nan 0.000 0.450 55 Y N -0.824 119.387 120.300 -0.149 0.000 2.833 55 Y HA 0.465 5.015 4.550 0.000 0.000 0.339 55 Y C 0.337 175.946 175.900 -0.485 0.000 1.032 55 Y CA -0.372 57.556 58.100 -0.288 0.000 1.450 55 Y CB -0.138 38.117 38.460 -0.342 0.000 1.296 55 Y HN 0.375 nan 8.280 nan 0.000 0.535 56 H N -1.565 117.538 119.070 0.055 0.000 3.012 56 H HA 0.319 4.875 4.556 0.000 0.000 0.367 56 H C -0.767 174.577 175.328 0.027 0.000 1.211 56 H CA -1.611 54.455 56.048 0.031 0.000 1.139 56 H CB 1.384 31.168 29.762 0.037 0.000 1.838 56 H HN -0.146 nan 8.280 nan 0.000 0.550 57 K N 2.103 122.608 120.400 0.174 0.000 2.447 57 K HA 0.125 4.445 4.320 0.000 0.000 0.281 57 K C -1.114 175.641 176.600 0.257 0.000 1.031 57 K CA 0.173 56.480 56.287 0.034 0.000 1.019 57 K CB 0.023 32.373 32.500 -0.250 0.000 0.918 57 K HN 0.351 nan 8.250 nan 0.000 0.476 58 L N 5.362 126.707 121.223 0.203 0.000 2.317 58 L HA 0.430 4.770 4.340 0.000 0.000 0.281 58 L C -0.064 177.081 176.870 0.460 0.000 1.024 58 L CA -1.136 53.890 54.840 0.311 0.000 0.810 58 L CB 1.004 43.153 42.059 0.151 0.000 1.240 58 L HN 0.577 nan 8.230 nan 0.000 0.427 59 F N 2.775 122.980 119.950 0.425 0.000 2.420 59 F HA 0.201 4.728 4.527 0.000 0.000 0.352 59 F C 0.224 176.128 175.800 0.174 0.000 1.108 59 F CA -0.196 58.053 58.000 0.415 0.000 1.162 59 F CB 0.765 39.834 39.000 0.116 0.000 1.118 59 F HN 0.418 nan 8.300 nan 0.000 0.510 60 D N 5.528 125.482 120.400 -0.744 0.000 2.454 60 D HA 0.287 4.927 4.640 0.000 0.000 0.225 60 D C 0.695 176.376 176.300 -1.032 0.000 1.081 60 D CA 0.109 53.731 54.000 -0.629 0.000 0.864 60 D CB 1.831 42.450 40.800 -0.300 0.000 1.040 60 D HN 0.786 nan 8.370 nan 0.000 0.517 61 A N 2.725 124.973 122.820 -0.953 0.000 1.908 61 A HA -0.176 4.144 4.320 0.000 0.000 0.218 61 A C 1.834 179.161 177.584 -0.429 0.000 1.181 61 A CA 1.720 53.195 52.037 -0.936 0.000 0.627 61 A CB -0.404 17.872 19.000 -1.206 0.000 0.818 61 A HN 0.570 nan 8.150 nan 0.000 0.445 62 S N -1.087 114.464 115.700 -0.248 0.000 2.803 62 S HA 0.034 4.504 4.470 0.000 0.000 0.226 62 S C 0.274 174.830 174.600 -0.073 0.000 0.962 62 S CA 0.914 59.067 58.200 -0.078 0.000 0.968 62 S CB -0.193 62.980 63.200 -0.046 0.000 0.786 62 S HN 0.443 nan 8.310 nan 0.000 0.527 63 D N 0.447 120.771 120.400 -0.125 0.000 2.500 63 D HA 0.229 4.869 4.640 0.000 0.000 0.218 63 D C -0.216 176.082 176.300 -0.004 0.000 1.140 63 D CA 0.090 54.047 54.000 -0.071 0.000 0.830 63 D CB 1.014 41.748 40.800 -0.110 0.000 1.055 63 D HN 0.378 nan 8.370 nan 0.000 0.512 64 S N -0.139 115.578 115.700 0.030 0.000 2.456 64 S HA 0.291 4.761 4.470 0.000 0.000 0.316 64 S C 1.277 175.992 174.600 0.192 0.000 1.089 64 S CA -0.376 57.915 58.200 0.153 0.000 1.101 64 S CB 1.172 64.551 63.200 0.298 0.000 0.995 64 S HN 0.053 nan 8.310 nan 0.000 0.468 65 S N 3.314 119.105 115.700 0.151 0.000 2.461 65 S HA -0.071 4.399 4.470 0.000 0.000 0.228 65 S C 1.573 176.265 174.600 0.153 0.000 1.005 65 S CA 1.001 59.281 58.200 0.133 0.000 0.942 65 S CB -0.426 62.828 63.200 0.090 0.000 0.776 65 S HN 0.803 nan 8.310 nan 0.000 0.514 66 S N -0.256 115.554 115.700 0.183 0.000 2.524 66 S HA 0.168 4.638 4.470 0.000 0.000 0.216 66 S C 0.480 175.226 174.600 0.242 0.000 0.987 66 S CA -0.753 57.550 58.200 0.173 0.000 0.909 66 S CB -0.996 62.292 63.200 0.148 0.000 0.781 66 S HN 0.662 nan 8.310 nan 0.000 0.521 67 Y N 3.214 123.622 120.300 0.180 0.000 2.903 67 Y HA 0.122 4.672 4.550 0.000 0.000 0.338 67 Y C -0.248 175.746 175.900 0.156 0.000 1.265 67 Y CA 0.103 58.337 58.100 0.224 0.000 1.532 67 Y CB 0.392 39.019 38.460 0.277 0.000 1.293 67 Y HN -0.053 nan 8.280 nan 0.000 0.609 68 K N 7.051 127.342 120.400 -0.182 0.000 2.621 68 K HA 0.072 4.392 4.320 0.000 0.000 0.233 68 K C -0.554 175.722 176.600 -0.540 0.000 0.972 68 K CA -0.585 55.502 56.287 -0.334 0.000 0.988 68 K CB 0.439 32.877 32.500 -0.103 0.000 1.187 68 K HN 0.824 nan 8.250 nan 0.000 0.471 69 H N 2.783 121.278 119.070 -0.958 0.000 2.998 69 H HA -0.033 4.523 4.556 0.000 0.000 0.353 69 H C -0.292 174.915 175.328 -0.202 0.000 1.099 69 H CA 1.475 57.187 56.048 -0.560 0.000 1.393 69 H CB 0.912 30.454 29.762 -0.366 0.000 1.343 69 H HN 0.683 nan 8.280 nan 0.000 0.609 70 N N 1.533 119.629 118.700 -1.005 0.000 2.765 70 N HA 0.010 4.750 4.740 0.000 0.000 0.256 70 N C 1.242 176.247 175.510 -0.842 0.000 0.985 70 N CA 0.902 53.539 53.050 -0.690 0.000 0.980 70 N CB 0.285 38.587 38.487 -0.308 0.000 1.701 70 N HN 0.822 nan 8.380 nan 0.000 0.683 71 G N 0.470 108.950 108.800 -0.532 0.000 2.299 71 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 71 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 71 G C 0.063 174.958 174.900 -0.009 0.000 1.027 71 G CA 0.688 45.676 45.100 -0.187 0.000 0.619 71 G HN 0.434 nan 8.290 nan 0.000 0.513 72 T N 2.991 117.518 114.554 -0.044 0.000 2.704 72 T HA 0.270 4.620 4.350 0.000 0.000 0.271 72 T C 0.391 175.120 174.700 0.048 0.000 1.000 72 T CA 0.582 62.678 62.100 -0.007 0.000 1.216 72 T CB 0.678 69.520 68.868 -0.043 0.000 0.961 72 T HN 0.337 nan 8.240 nan 0.000 0.515 73 E N 3.475 123.717 120.200 0.070 0.000 2.366 73 E HA 0.114 4.464 4.350 0.000 0.000 0.266 73 E C -0.225 176.420 176.600 0.075 0.000 1.015 73 E CA 0.040 56.503 56.400 0.105 0.000 0.906 73 E CB 0.417 30.173 29.700 0.093 0.000 0.979 73 E HN 0.516 nan 8.360 nan 0.000 0.443 74 L N 3.081 124.357 121.223 0.090 0.000 2.325 74 L HA 0.491 4.831 4.340 0.000 0.000 0.278 74 L C 0.268 177.250 176.870 0.186 0.000 1.023 74 L CA -0.617 54.288 54.840 0.107 0.000 0.811 74 L CB 1.879 43.967 42.059 0.049 0.000 1.249 74 L HN 0.355 nan 8.230 nan 0.000 0.431 75 T N 3.932 118.598 114.554 0.187 0.000 2.903 75 T HA 0.774 5.124 4.350 0.000 0.000 0.299 75 T C -1.273 173.520 174.700 0.156 0.000 1.093 75 T CA -0.617 61.572 62.100 0.148 0.000 1.002 75 T CB 2.369 71.290 68.868 0.088 0.000 1.127 75 T HN 0.452 nan 8.240 nan 0.000 0.488 76 L N -0.029 121.233 121.223 0.066 0.000 2.751 76 L HA 0.544 4.884 4.340 0.000 0.000 0.261 76 L C -0.962 175.918 176.870 0.017 0.000 0.927 76 L CA -1.088 53.777 54.840 0.042 0.000 0.968 76 L CB 1.191 43.254 42.059 0.006 0.000 1.432 76 L HN 0.706 nan 8.230 nan 0.000 0.439 77 R N 2.464 123.000 120.500 0.060 0.000 2.267 77 R HA 0.283 4.623 4.340 0.000 0.000 0.319 77 R C -1.024 175.357 176.300 0.136 0.000 1.067 77 R CA -0.412 55.735 56.100 0.078 0.000 0.936 77 R CB 0.479 30.812 30.300 0.054 0.000 1.006 77 R HN 0.821 nan 8.270 nan 0.000 0.452 78 Y N 3.273 123.576 120.300 0.006 0.000 2.724 78 Y HA 0.065 4.615 4.550 0.000 0.000 0.370 78 Y C 0.030 175.924 175.900 -0.009 0.000 0.978 78 Y CA -0.955 57.151 58.100 0.010 0.000 1.443 78 Y CB -0.345 38.152 38.460 0.062 0.000 1.386 78 Y HN 0.887 nan 8.280 nan 0.000 0.557 79 S N -0.129 115.480 115.700 -0.150 0.000 3.230 79 S HA -0.302 4.168 4.470 0.000 0.000 0.309 79 S C 0.634 175.084 174.600 -0.251 0.000 0.859 79 S CA 1.328 59.411 58.200 -0.196 0.000 1.323 79 S CB -1.773 61.286 63.200 -0.235 0.000 0.875 79 S HN 0.875 nan 8.310 nan 0.000 0.469 80 T N -1.374 113.107 114.554 -0.122 0.000 4.372 80 T HA 0.408 4.758 4.350 0.000 0.000 0.294 80 T C 0.278 174.995 174.700 0.029 0.000 0.949 80 T CA 0.761 62.815 62.100 -0.078 0.000 0.632 80 T CB -0.233 68.549 68.868 -0.143 0.000 1.049 80 T HN 2.383 nan 8.240 nan 0.000 0.781 81 G N 0.486 109.325 108.800 0.064 0.000 2.318 81 G HA2 0.352 4.312 3.960 0.000 0.000 0.302 81 G HA3 0.352 4.312 3.960 0.000 0.000 0.302 81 G C -0.766 174.205 174.900 0.117 0.000 1.633 81 G CA 0.106 45.264 45.100 0.098 0.000 0.965 81 G HN 0.378 nan 8.290 nan 0.000 0.698 82 T N 0.372 114.972 114.554 0.077 0.000 2.727 82 T HA 0.511 4.861 4.350 0.000 0.000 0.298 82 T C 0.720 175.425 174.700 0.008 0.000 0.942 82 T CA 0.275 62.406 62.100 0.052 0.000 0.997 82 T CB 0.339 69.232 68.868 0.041 0.000 0.917 82 T HN 1.878 nan 8.240 nan 0.000 0.487 83 V N 5.383 125.269 119.914 -0.047 0.000 2.775 83 V HA 0.810 4.930 4.120 0.000 0.000 0.299 83 V C -0.172 175.830 176.094 -0.154 0.000 1.062 83 V CA 0.063 62.254 62.300 -0.183 0.000 1.063 83 V CB 1.189 32.762 31.823 -0.417 0.000 0.994 83 V HN 1.101 nan 8.190 nan 0.000 0.483 84 S N 3.851 119.464 115.700 -0.144 0.000 2.546 84 S HA 0.980 5.450 4.470 0.000 0.000 0.274 84 S C -0.323 174.281 174.600 0.008 0.000 1.121 84 S CA -0.081 58.107 58.200 -0.021 0.000 0.887 84 S CB 1.606 64.811 63.200 0.007 0.000 1.094 84 S HN 1.746 nan 8.310 nan 0.000 0.474 85 G N 0.629 109.497 108.800 0.114 0.000 2.731 85 G HA2 0.775 4.735 3.960 0.000 0.000 0.309 85 G HA3 0.775 4.735 3.960 0.000 0.000 0.309 85 G C -1.585 173.388 174.900 0.123 0.000 1.273 85 G CA -0.710 44.433 45.100 0.072 0.000 0.798 85 G HN 1.302 nan 8.290 nan 0.000 0.509 86 F N -1.469 118.478 119.950 -0.005 0.000 2.613 86 F HA 0.770 5.297 4.527 0.000 0.000 0.314 86 F C -0.659 175.038 175.800 -0.172 0.000 1.075 86 F CA -1.524 56.438 58.000 -0.063 0.000 0.945 86 F CB 1.617 40.595 39.000 -0.036 0.000 1.310 86 F HN 0.481 nan 8.300 nan 0.000 0.467 87 L N 2.358 123.555 121.223 -0.044 0.000 2.416 87 L HA 0.512 4.852 4.340 0.000 0.000 0.272 87 L C -0.465 176.276 176.870 -0.215 0.000 1.161 87 L CA 0.296 54.993 54.840 -0.239 0.000 0.845 87 L CB 1.108 43.056 42.059 -0.185 0.000 1.119 87 L HN 0.904 nan 8.230 nan 0.000 0.464 88 S N 3.113 118.500 115.700 -0.522 0.000 2.588 88 S HA 0.450 4.920 4.470 0.000 0.000 0.275 88 S C -1.317 172.957 174.600 -0.543 0.000 1.130 88 S CA -0.564 57.371 58.200 -0.442 0.000 0.855 88 S CB 2.253 65.116 63.200 -0.563 0.000 1.116 88 S HN 0.654 nan 8.310 nan 0.000 0.472 89 Q N 1.285 121.004 119.800 -0.136 0.000 2.375 89 Q HA 0.680 5.020 4.340 0.000 0.000 0.271 89 Q C -1.981 174.176 176.000 0.262 0.000 1.074 89 Q CA -0.459 55.360 55.803 0.026 0.000 0.808 89 Q CB 1.595 30.320 28.738 -0.021 0.000 1.327 89 Q HN 0.630 nan 8.270 nan 0.000 0.441 90 D N 1.694 122.273 120.400 0.299 0.000 2.764 90 D HA 0.221 4.861 4.640 0.000 0.000 0.293 90 D C -1.184 175.189 176.300 0.120 0.000 1.287 90 D CA -0.534 53.624 54.000 0.263 0.000 0.768 90 D CB 1.188 42.205 40.800 0.362 0.000 1.288 90 D HN 0.694 nan 8.370 nan 0.000 0.426 91 I N -0.098 120.524 120.570 0.086 0.000 2.396 91 I HA 0.468 4.638 4.170 0.000 0.000 0.289 91 I C -0.225 175.876 176.117 -0.027 0.000 1.056 91 I CA -0.238 61.081 61.300 0.031 0.000 1.365 91 I CB 0.430 38.458 38.000 0.046 0.000 1.407 91 I HN 0.169 nan 8.210 nan 0.000 0.509 92 I N 5.747 126.279 120.570 -0.064 0.000 2.378 92 I HA 0.264 4.434 4.170 0.000 0.000 0.291 92 I C 0.165 176.258 176.117 -0.041 0.000 0.992 92 I CA -0.371 60.863 61.300 -0.110 0.000 1.154 92 I CB 2.057 39.941 38.000 -0.192 0.000 1.315 92 I HN 0.633 nan 8.210 nan 0.000 0.448 93 T N 6.083 120.630 114.554 -0.012 0.000 2.799 93 T HA 0.461 4.811 4.350 0.000 0.000 0.286 93 T C -0.304 174.419 174.700 0.038 0.000 0.973 93 T CA -0.274 61.836 62.100 0.016 0.000 1.035 93 T CB 0.977 69.863 68.868 0.029 0.000 0.932 93 T HN 0.269 nan 8.240 nan 0.000 0.469 94 V N 2.683 122.624 119.914 0.044 0.000 2.419 94 V HA 0.594 4.714 4.120 0.000 0.000 0.287 94 V C 0.763 176.879 176.094 0.036 0.000 1.017 94 V CA -0.913 61.433 62.300 0.077 0.000 0.844 94 V CB 1.051 32.940 31.823 0.110 0.000 1.011 94 V HN 1.143 nan 8.190 nan 0.000 0.429 95 G N 3.317 112.133 108.800 0.027 0.000 2.370 95 G HA2 0.123 4.083 3.960 0.000 0.000 0.293 95 G HA3 0.123 4.083 3.960 0.000 0.000 0.293 95 G C 1.266 176.171 174.900 0.010 0.000 0.992 95 G CA 0.753 45.855 45.100 0.002 0.000 1.247 95 G HN 2.387 nan 8.290 nan 0.000 0.505 96 G N -1.061 107.750 108.800 0.018 0.000 2.228 96 G HA2 -0.324 3.636 3.960 0.000 0.000 0.270 96 G HA3 -0.324 3.636 3.960 0.000 0.000 0.270 96 G C 0.548 175.455 174.900 0.012 0.000 0.976 96 G CA 0.744 45.853 45.100 0.016 0.000 0.636 96 G HN 1.408 nan 8.290 nan 0.000 0.542 97 I N 1.773 122.349 120.570 0.010 0.000 2.331 97 I HA 0.347 4.517 4.170 0.000 0.000 0.292 97 I C 0.223 176.342 176.117 0.003 0.000 0.998 97 I CA -0.403 60.899 61.300 0.002 0.000 1.267 97 I CB 1.668 39.664 38.000 -0.006 0.000 1.386 97 I HN -0.045 nan 8.210 nan 0.000 0.476 98 T N 6.083 120.637 114.554 0.000 0.000 2.799 98 T HA 0.562 4.912 4.350 0.000 0.000 0.286 98 T C -0.274 174.422 174.700 -0.007 0.000 0.973 98 T CA -0.354 61.746 62.100 0.001 0.000 1.035 98 T CB 1.505 70.379 68.868 0.009 0.000 0.932 98 T HN 0.236 nan 8.240 nan 0.000 0.469 99 V N 2.869 122.776 119.914 -0.011 0.000 2.888 99 V HA 0.365 4.485 4.120 0.000 0.000 0.309 99 V C 0.056 176.145 176.094 -0.008 0.000 1.114 99 V CA -1.038 61.253 62.300 -0.015 0.000 0.940 99 V CB 2.535 34.342 31.823 -0.027 0.000 1.021 99 V HN 0.914 nan 8.190 nan 0.000 0.426 100 T N 4.180 118.734 114.554 -0.000 0.000 2.752 100 T HA 0.418 4.768 4.350 0.000 0.000 0.295 100 T C -0.321 174.386 174.700 0.012 0.000 0.923 100 T CA 0.152 62.261 62.100 0.015 0.000 1.112 100 T CB 0.612 69.488 68.868 0.015 0.000 0.884 100 T HN 0.654 nan 8.240 nan 0.000 0.525 101 Q N 3.539 123.358 119.800 0.032 0.000 2.347 101 Q HA 0.550 4.890 4.340 0.000 0.000 0.271 101 Q C -1.094 174.977 176.000 0.119 0.000 1.064 101 Q CA -0.545 55.280 55.803 0.036 0.000 0.800 101 Q CB 1.452 30.183 28.738 -0.011 0.000 1.304 101 Q HN 0.608 nan 8.270 nan 0.000 0.438 102 M N 4.379 124.000 119.600 0.035 0.000 2.233 102 M HA 0.563 5.043 4.480 0.000 0.000 0.355 102 M C -0.905 175.379 176.300 -0.027 0.000 1.191 102 M CA -0.466 54.808 55.300 -0.042 0.000 1.101 102 M CB 0.569 33.098 32.600 -0.118 0.000 1.592 102 M HN 0.685 nan 8.290 nan 0.000 0.461 103 F N -0.069 119.703 119.950 -0.297 0.000 2.685 103 F HA 0.913 5.440 4.527 0.000 0.000 0.315 103 F C -0.415 175.081 175.800 -0.508 0.000 1.126 103 F CA -1.437 56.308 58.000 -0.426 0.000 0.950 103 F CB 0.730 39.470 39.000 -0.433 0.000 1.360 103 F HN 0.500 nan 8.300 nan 0.000 0.469 104 G N 0.222 108.659 108.800 -0.604 0.000 2.371 104 G HA2 0.552 4.512 3.960 0.000 0.000 0.326 104 G HA3 0.552 4.512 3.960 0.000 0.000 0.326 104 G C -1.538 173.140 174.900 -0.370 0.000 1.127 104 G CA -0.723 43.944 45.100 -0.722 0.000 0.885 104 G HN 0.665 nan 8.290 nan 0.000 0.477 105 E N 1.319 121.204 120.200 -0.526 0.000 2.113 105 E HA 0.290 4.640 4.350 0.000 0.000 0.273 105 E C -0.533 175.918 176.600 -0.247 0.000 0.924 105 E CA -0.612 55.571 56.400 -0.362 0.000 0.764 105 E CB 2.429 31.733 29.700 -0.659 0.000 1.104 105 E HN 0.200 nan 8.360 nan 0.000 0.406 106 V N 3.199 123.091 119.914 -0.037 0.000 2.508 106 V HA 0.002 4.122 4.120 0.000 0.000 0.281 106 V C 1.357 177.403 176.094 -0.080 0.000 1.041 106 V CA 0.429 62.686 62.300 -0.072 0.000 1.016 106 V CB 0.853 32.550 31.823 -0.210 0.000 0.984 106 V HN 0.882 nan 8.190 nan 0.000 0.478 107 T N 0.483 115.000 114.554 -0.062 0.000 3.001 107 T HA 0.252 4.602 4.350 0.000 0.000 0.251 107 T C 0.316 174.882 174.700 -0.224 0.000 1.040 107 T CA -0.001 62.099 62.100 0.001 0.000 0.985 107 T CB 0.316 69.280 68.868 0.160 0.000 1.011 107 T HN 0.643 nan 8.240 nan 0.000 0.509 108 E N 1.030 120.974 120.200 -0.426 0.000 2.291 108 E HA 0.548 4.898 4.350 0.000 0.000 0.276 108 E C -1.356 174.845 176.600 -0.665 0.000 0.896 108 E CA -0.870 54.949 56.400 -0.968 0.000 0.774 108 E CB 1.723 31.102 29.700 -0.536 0.000 1.227 108 E HN 0.522 nan 8.360 nan 0.000 0.413 109 M N 3.019 122.200 119.600 -0.698 0.000 2.389 109 M HA 0.526 5.006 4.480 0.000 0.000 0.291 109 M C -2.964 173.396 176.300 0.100 0.000 1.128 109 M CA -1.707 53.453 55.300 -0.233 0.000 0.942 109 M CB 2.251 34.625 32.600 -0.377 0.000 1.783 109 M HN 0.103 nan 8.290 nan 0.000 0.501 110 P HA 0.114 nan 4.420 nan 0.000 0.268 110 P C 0.296 177.772 177.300 0.293 0.000 1.208 110 P CA 0.290 63.553 63.100 0.270 0.000 0.777 110 P CB 0.841 32.670 31.700 0.214 0.000 0.875 111 A N 3.026 125.966 122.820 0.199 0.000 1.877 111 A HA -0.099 4.221 4.320 0.000 0.000 0.216 111 A C 1.135 178.762 177.584 0.072 0.000 1.186 111 A CA 1.311 53.438 52.037 0.150 0.000 0.620 111 A CB -0.941 18.114 19.000 0.093 0.000 0.822 111 A HN 0.474 nan 8.150 nan 0.000 0.443 112 L N 0.566 121.792 121.223 0.007 0.000 2.319 112 L HA 0.285 4.625 4.340 0.000 0.000 0.280 112 L C -1.518 175.202 176.870 -0.251 0.000 1.099 112 L CA -1.414 53.365 54.840 -0.102 0.000 0.828 112 L CB 1.083 43.095 42.059 -0.079 0.000 1.150 112 L HN 0.176 nan 8.230 nan 0.000 0.442 113 P HA 0.061 nan 4.420 nan 0.000 0.275 113 P C 1.403 178.528 177.300 -0.292 0.000 1.310 113 P CA 0.203 63.108 63.100 -0.324 0.000 0.904 113 P CB 0.232 31.776 31.700 -0.259 0.000 1.381 114 F N -0.497 119.428 119.950 -0.042 0.000 2.287 114 F HA -0.158 4.369 4.527 0.000 0.000 0.301 114 F C 2.561 178.364 175.800 0.005 0.000 1.069 114 F CA 0.725 58.666 58.000 -0.098 0.000 1.372 114 F CB -0.797 38.140 39.000 -0.105 0.000 1.056 114 F HN -0.105 nan 8.300 nan 0.000 0.523 115 M N -0.133 119.558 119.600 0.151 0.000 2.200 115 M HA -0.096 4.384 4.480 0.000 0.000 0.265 115 M C 1.989 178.299 176.300 0.017 0.000 1.066 115 M CA 1.522 56.892 55.300 0.116 0.000 1.127 115 M CB -0.493 32.133 32.600 0.043 0.000 1.379 115 M HN 0.233 nan 8.290 nan 0.000 0.420 116 L N -0.199 120.997 121.223 -0.046 0.000 2.492 116 L HA 0.098 4.438 4.340 0.000 0.000 0.223 116 L C 1.019 177.801 176.870 -0.148 0.000 1.132 116 L CA -0.441 54.340 54.840 -0.099 0.000 0.850 116 L CB -0.684 41.317 42.059 -0.096 0.000 0.966 116 L HN 0.096 nan 8.230 nan 0.000 0.454 117 A N 0.465 123.162 122.820 -0.205 0.000 2.520 117 A HA 0.001 4.321 4.320 0.000 0.000 0.245 117 A C 1.194 178.514 177.584 -0.440 0.000 1.072 117 A CA -0.033 51.650 52.037 -0.590 0.000 0.761 117 A CB 0.223 18.620 19.000 -1.005 0.000 1.004 117 A HN 0.192 nan 8.150 nan 0.000 0.499 118 E N 1.204 121.060 120.200 -0.574 0.000 2.435 118 E HA 0.029 4.379 4.350 0.000 0.000 0.195 118 E C -0.164 176.096 176.600 -0.567 0.000 1.029 118 E CA 0.470 56.583 56.400 -0.477 0.000 0.865 118 E CB -0.069 29.329 29.700 -0.504 0.000 0.833 118 E HN 0.730 nan 8.360 nan 0.000 0.510 119 F N -0.979 118.638 119.950 -0.554 0.000 2.509 119 F HA 0.441 4.968 4.527 0.000 0.000 0.334 119 F C 0.916 176.498 175.800 -0.364 0.000 1.060 119 F CA -1.127 56.523 58.000 -0.583 0.000 0.997 119 F CB 0.600 39.280 39.000 -0.534 0.000 1.271 119 F HN -0.343 nan 8.300 nan 0.000 0.488 120 D N -0.477 119.897 120.400 -0.043 0.000 2.392 120 D HA 0.302 4.942 4.640 0.000 0.000 0.206 120 D C 0.643 176.916 176.300 -0.045 0.000 1.046 120 D CA 0.575 54.493 54.000 -0.137 0.000 0.865 120 D CB 1.220 42.119 40.800 0.164 0.000 0.969 120 D HN 0.757 nan 8.370 nan 0.000 0.509 121 G N 0.144 109.003 108.800 0.098 0.000 2.663 121 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 121 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 121 G C -1.735 173.173 174.900 0.014 0.000 1.372 121 G CA -0.426 44.685 45.100 0.018 0.000 0.781 121 G HN -0.055 nan 8.290 nan 0.000 0.491 122 V N -0.063 119.828 119.914 -0.037 0.000 2.540 122 V HA 0.558 4.678 4.120 0.000 0.000 0.302 122 V C -0.370 175.621 176.094 -0.172 0.000 1.035 122 V CA -0.715 61.532 62.300 -0.089 0.000 0.873 122 V CB 1.761 33.603 31.823 0.031 0.000 0.992 122 V HN 0.560 nan 8.190 nan 0.000 0.428 123 V N 3.900 123.616 119.914 -0.329 0.000 2.294 123 V HA 0.473 4.593 4.120 0.000 0.000 0.272 123 V C 0.935 176.930 176.094 -0.165 0.000 1.027 123 V CA -0.377 61.720 62.300 -0.339 0.000 0.823 123 V CB 1.273 32.671 31.823 -0.709 0.000 1.030 123 V HN 1.001 nan 8.190 nan 0.000 0.457 124 G N 5.258 114.011 108.800 -0.078 0.000 2.334 124 G HA2 0.298 4.258 3.960 0.000 0.000 0.261 124 G HA3 0.298 4.258 3.960 0.000 0.000 0.261 124 G C 0.651 175.525 174.900 -0.043 0.000 1.257 124 G CA -0.359 44.730 45.100 -0.017 0.000 0.935 124 G HN 0.532 nan 8.290 nan 0.000 0.480 125 M N 2.715 122.276 119.600 -0.065 0.000 2.371 125 M HA 0.160 4.640 4.480 0.000 0.000 0.246 125 M C 1.624 177.975 176.300 0.084 0.000 1.103 125 M CA -0.473 54.719 55.300 -0.180 0.000 1.010 125 M CB -0.107 32.199 32.600 -0.491 0.000 1.457 125 M HN 0.529 nan 8.290 nan 0.000 0.486 126 G N 0.372 109.259 108.800 0.145 0.000 2.590 126 G HA2 0.266 4.226 3.960 0.000 0.000 0.276 126 G HA3 0.266 4.226 3.960 0.000 0.000 0.276 126 G C -0.549 174.321 174.900 -0.049 0.000 1.337 126 G CA -0.465 44.746 45.100 0.186 0.000 1.030 126 G HN 0.159 nan 8.290 nan 0.000 0.534 127 F N -1.319 118.631 119.950 -0.001 0.000 2.370 127 F HA 0.344 4.871 4.527 0.000 0.000 0.324 127 F C 1.580 177.385 175.800 0.007 0.000 1.116 127 F CA -0.687 57.297 58.000 -0.027 0.000 1.123 127 F CB 1.347 40.256 39.000 -0.152 0.000 1.238 127 F HN 0.284 nan 8.300 nan 0.000 0.536 128 I N 0.674 121.359 120.570 0.191 0.000 2.493 128 I HA -0.208 3.962 4.170 0.000 0.000 0.254 128 I C 1.716 177.887 176.117 0.090 0.000 1.160 128 I CA 1.208 62.572 61.300 0.106 0.000 1.445 128 I CB -0.061 37.988 38.000 0.081 0.000 1.086 128 I HN 0.650 nan 8.210 nan 0.000 0.433 129 E N 0.627 120.889 120.200 0.104 0.000 2.219 129 E HA -0.259 4.091 4.350 0.000 0.000 0.198 129 E C 1.571 178.205 176.600 0.056 0.000 0.998 129 E CA 1.181 57.612 56.400 0.051 0.000 0.818 129 E CB -0.063 29.640 29.700 0.004 0.000 0.741 129 E HN 0.590 nan 8.360 nan 0.000 0.477 130 Q N -1.022 118.831 119.800 0.088 0.000 2.179 130 Q HA 0.344 4.684 4.340 0.000 0.000 0.213 130 Q C -0.562 175.492 176.000 0.090 0.000 0.833 130 Q CA -0.169 55.688 55.803 0.090 0.000 0.990 130 Q CB 1.226 30.032 28.738 0.112 0.000 1.132 130 Q HN 0.092 nan 8.270 nan 0.000 0.493 131 A N 1.493 124.354 122.820 0.067 0.000 2.396 131 A HA 0.254 4.574 4.320 0.000 0.000 0.279 131 A C 0.313 177.906 177.584 0.016 0.000 1.165 131 A CA -0.287 51.769 52.037 0.032 0.000 0.824 131 A CB -0.041 18.960 19.000 0.001 0.000 1.100 131 A HN 0.305 nan 8.150 nan 0.000 0.516 132 I N 1.792 122.378 120.570 0.026 0.000 3.003 132 I HA 0.024 4.194 4.170 0.000 0.000 0.294 132 I C 1.673 177.767 176.117 -0.037 0.000 1.237 132 I CA 1.633 62.954 61.300 0.034 0.000 1.417 132 I CB 0.284 38.352 38.000 0.113 0.000 1.340 132 I HN 1.032 nan 8.210 nan 0.000 0.594 133 G N 4.500 113.291 108.800 -0.016 0.000 2.200 133 G HA2 -0.405 3.555 3.960 0.000 0.000 0.268 133 G HA3 -0.405 3.555 3.960 0.000 0.000 0.268 133 G C 1.041 175.916 174.900 -0.042 0.000 0.986 133 G CA 0.986 46.062 45.100 -0.039 0.000 0.677 133 G HN 0.915 nan 8.290 nan 0.000 0.532 134 R N -2.520 117.965 120.500 -0.025 0.000 4.000 134 R HA -0.213 4.127 4.340 0.000 0.000 0.348 134 R C 0.722 177.002 176.300 -0.033 0.000 1.204 134 R CA 0.970 57.060 56.100 -0.017 0.000 0.987 134 R CB -2.115 28.179 30.300 -0.009 0.000 1.446 134 R HN 0.925 nan 8.270 nan 0.000 0.555 135 V N 1.784 121.658 119.914 -0.066 0.000 2.584 135 V HA -0.057 4.063 4.120 0.000 0.000 0.303 135 V C 1.108 177.168 176.094 -0.056 0.000 1.035 135 V CA 1.203 63.452 62.300 -0.085 0.000 1.172 135 V CB 1.007 32.738 31.823 -0.152 0.000 0.896 135 V HN 0.237 nan 8.190 nan 0.000 0.486 136 T N 8.845 123.376 114.554 -0.039 0.000 2.792 136 T HA 0.104 4.454 4.350 0.000 0.000 0.286 136 T C -2.009 172.682 174.700 -0.015 0.000 0.970 136 T CA -0.253 61.838 62.100 -0.014 0.000 1.187 136 T CB 0.365 69.227 68.868 -0.010 0.000 0.915 136 T HN 0.554 nan 8.240 nan 0.000 0.529 137 P HA 0.088 nan 4.420 nan 0.000 0.268 137 P C 1.158 178.471 177.300 0.023 0.000 1.208 137 P CA -0.434 62.673 63.100 0.012 0.000 0.777 137 P CB 0.475 32.201 31.700 0.044 0.000 0.875 138 I N 2.386 122.963 120.570 0.012 0.000 2.151 138 I HA -0.265 3.905 4.170 0.000 0.000 0.243 138 I C 1.854 178.008 176.117 0.061 0.000 1.080 138 I CA 1.777 63.086 61.300 0.016 0.000 1.339 138 I CB -0.644 37.355 38.000 -0.002 0.000 1.039 138 I HN 0.315 nan 8.210 nan 0.000 0.409 139 F N 1.122 121.040 119.950 -0.053 0.000 2.234 139 F HA -0.189 4.338 4.527 0.000 0.000 0.299 139 F C 1.971 177.786 175.800 0.024 0.000 1.087 139 F CA 1.700 59.684 58.000 -0.026 0.000 1.340 139 F CB -0.289 38.674 39.000 -0.062 0.000 1.031 139 F HN 0.162 nan 8.300 nan 0.000 0.500 140 D N -0.185 120.298 120.400 0.139 0.000 2.144 140 D HA -0.178 4.462 4.640 0.000 0.000 0.200 140 D C 1.741 178.022 176.300 -0.032 0.000 0.978 140 D CA 1.400 55.440 54.000 0.067 0.000 0.833 140 D CB -0.542 40.309 40.800 0.084 0.000 0.961 140 D HN 0.398 nan 8.370 nan 0.000 0.470 141 N N -0.318 118.362 118.700 -0.033 0.000 2.309 141 N HA -0.007 4.733 4.740 0.000 0.000 0.182 141 N C 1.560 177.012 175.510 -0.097 0.000 1.018 141 N CA 0.294 53.314 53.050 -0.050 0.000 0.876 141 N CB 0.217 38.685 38.487 -0.031 0.000 0.972 141 N HN 0.153 nan 8.380 nan 0.000 0.434 142 I N 0.463 120.927 120.570 -0.177 0.000 2.480 142 I HA -0.138 4.032 4.170 0.000 0.000 0.251 142 I C 1.837 177.790 176.117 -0.273 0.000 1.124 142 I CA 0.702 61.861 61.300 -0.234 0.000 1.444 142 I CB -0.126 37.680 38.000 -0.323 0.000 1.098 142 I HN 0.114 nan 8.210 nan 0.000 0.428 143 I N 0.661 121.013 120.570 -0.364 0.000 2.208 143 I HA -0.294 3.876 4.170 0.000 0.000 0.245 143 I C 2.595 178.641 176.117 -0.118 0.000 1.097 143 I CA 1.313 62.462 61.300 -0.252 0.000 1.363 143 I CB -0.340 37.553 38.000 -0.178 0.000 1.051 143 I HN 0.147 nan 8.210 nan 0.000 0.413 144 S N 0.175 115.821 115.700 -0.089 0.000 2.402 144 S HA -0.263 4.207 4.470 0.000 0.000 0.233 144 S C 1.833 176.404 174.600 -0.047 0.000 1.030 144 S CA 1.278 59.448 58.200 -0.049 0.000 1.003 144 S CB -0.344 62.834 63.200 -0.037 0.000 0.813 144 S HN 0.525 nan 8.310 nan 0.000 0.477 145 Q N 0.121 119.883 119.800 -0.064 0.000 2.436 145 Q HA 0.089 4.429 4.340 0.000 0.000 0.209 145 Q C 1.450 177.424 176.000 -0.042 0.000 0.965 145 Q CA 0.370 56.143 55.803 -0.049 0.000 0.910 145 Q CB -0.290 28.414 28.738 -0.056 0.000 0.980 145 Q HN 0.643 nan 8.270 nan 0.000 0.491 146 G N 1.187 109.958 108.800 -0.049 0.000 2.321 146 G HA2 -0.301 3.659 3.960 0.000 0.000 0.287 146 G HA3 -0.301 3.659 3.960 0.000 0.000 0.287 146 G C 0.777 175.661 174.900 -0.027 0.000 1.018 146 G CA 0.658 45.738 45.100 -0.033 0.000 0.855 146 G HN 0.412 nan 8.290 nan 0.000 0.507 147 V N -3.076 116.816 119.914 -0.037 0.000 2.922 147 V HA 0.447 4.567 4.120 0.000 0.000 0.242 147 V C 1.700 177.784 176.094 -0.016 0.000 1.094 147 V CA 0.380 62.666 62.300 -0.023 0.000 1.106 147 V CB -0.229 31.579 31.823 -0.025 0.000 0.799 147 V HN 0.328 nan 8.190 nan 0.000 0.474 148 L N 1.572 122.777 121.223 -0.031 0.000 2.525 148 L HA 0.119 4.459 4.340 0.000 0.000 0.278 148 L C 1.663 178.546 176.870 0.021 0.000 1.218 148 L CA -0.159 54.680 54.840 -0.003 0.000 0.878 148 L CB 0.353 42.400 42.059 -0.020 0.000 1.127 148 L HN 0.167 nan 8.230 nan 0.000 0.492 149 K N 1.450 121.874 120.400 0.039 0.000 2.280 149 K HA -0.031 4.289 4.320 0.000 0.000 0.202 149 K C 0.194 176.824 176.600 0.050 0.000 1.047 149 K CA 0.899 57.210 56.287 0.040 0.000 0.942 149 K CB -0.030 32.497 32.500 0.044 0.000 0.739 149 K HN 0.561 nan 8.250 nan 0.000 0.457 150 E N -0.616 119.629 120.200 0.074 0.000 2.363 150 E HA 0.034 4.384 4.350 0.000 0.000 0.281 150 E C -1.568 175.123 176.600 0.153 0.000 0.953 150 E CA -0.403 56.050 56.400 0.089 0.000 0.778 150 E CB 1.238 30.983 29.700 0.076 0.000 1.220 150 E HN -0.130 nan 8.360 nan 0.000 0.431 151 D N 3.407 123.902 120.400 0.158 0.000 2.848 151 D HA 0.130 4.770 4.640 0.000 0.000 0.232 151 D C -0.754 175.764 176.300 0.363 0.000 1.107 151 D CA 0.317 54.478 54.000 0.268 0.000 1.020 151 D CB -0.433 40.489 40.800 0.204 0.000 1.148 151 D HN 0.266 nan 8.370 nan 0.000 0.453 152 V N -0.893 119.258 119.914 0.394 0.000 3.178 152 V HA 0.811 4.931 4.120 0.000 0.000 0.302 152 V C -1.213 175.016 176.094 0.224 0.000 1.262 152 V CA -1.198 61.202 62.300 0.166 0.000 1.030 152 V CB 1.730 33.552 31.823 -0.002 0.000 1.074 152 V HN 0.050 nan 8.190 nan 0.000 0.438 153 F N 0.449 120.341 119.950 -0.097 0.000 2.588 153 F HA 0.966 5.493 4.527 0.000 0.000 0.310 153 F C -0.331 175.449 175.800 -0.033 0.000 1.082 153 F CA -0.700 57.225 58.000 -0.124 0.000 0.929 153 F CB 1.779 40.532 39.000 -0.413 0.000 1.254 153 F HN 0.572 nan 8.300 nan 0.000 0.455 154 S N 1.329 117.122 115.700 0.155 0.000 2.600 154 S HA 0.754 5.224 4.470 0.000 0.000 0.300 154 S C -1.631 172.927 174.600 -0.071 0.000 1.087 154 S CA -0.584 57.679 58.200 0.104 0.000 0.965 154 S CB 1.633 64.955 63.200 0.203 0.000 1.089 154 S HN 0.492 nan 8.310 nan 0.000 0.496 155 F N 1.812 121.554 119.950 -0.346 0.000 2.507 155 F HA 0.486 5.013 4.527 0.000 0.000 0.325 155 F C -0.747 174.619 175.800 -0.723 0.000 1.116 155 F CA -0.740 56.989 58.000 -0.450 0.000 0.930 155 F CB 1.409 40.147 39.000 -0.437 0.000 1.146 155 F HN 0.580 nan 8.300 nan 0.000 0.447 156 Y N 4.472 124.501 120.300 -0.451 0.000 2.332 156 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 156 Y C -1.850 174.017 175.900 -0.056 0.000 0.978 156 Y CA -1.475 56.441 58.100 -0.306 0.000 1.205 156 Y CB 0.631 38.953 38.460 -0.229 0.000 1.131 156 Y HN 0.566 nan 8.280 nan 0.000 0.462 157 Y N 6.571 126.364 120.300 -0.844 0.000 2.491 157 Y HA 0.214 4.764 4.550 0.000 0.000 0.334 157 Y C 0.667 176.040 175.900 -0.878 0.000 0.969 157 Y CA -1.036 56.475 58.100 -0.982 0.000 1.241 157 Y CB 0.927 38.663 38.460 -1.207 0.000 1.105 157 Y HN 0.682 nan 8.280 nan 0.000 0.503 158 N N 2.597 120.938 118.700 -0.598 0.000 2.340 158 N HA 0.006 4.746 4.740 0.000 0.000 0.236 158 N C 0.027 175.570 175.510 0.055 0.000 1.296 158 N CA -0.340 52.545 53.050 -0.275 0.000 0.896 158 N CB 0.635 39.137 38.487 0.025 0.000 1.127 158 N HN 0.630 nan 8.380 nan 0.000 0.442 159 R N 1.855 122.400 120.500 0.075 0.000 4.031 159 R HA 0.082 4.422 4.340 0.000 0.000 0.269 159 R C -0.500 175.842 176.300 0.069 0.000 1.668 159 R CA -0.429 55.719 56.100 0.080 0.000 1.432 159 R CB -0.742 29.588 30.300 0.051 0.000 1.374 159 R HN 0.658 nan 8.270 nan 0.000 0.681 160 D N 0.188 120.627 120.400 0.065 0.000 10.869 160 D HA -0.194 4.447 4.640 0.000 0.000 0.365 160 D C -0.865 175.452 176.300 0.028 0.000 3.075 160 D CA 0.940 54.947 54.000 0.013 0.000 2.532 160 D CB 0.098 40.891 40.800 -0.013 0.000 1.131 160 D HN 0.303 nan 8.370 nan 0.000 0.972 161 S N -0.590 115.117 115.700 0.012 0.000 2.636 161 S HA 0.861 5.331 4.470 0.000 0.000 0.266 161 S C -0.484 174.126 174.600 0.016 0.000 1.147 161 S CA 0.080 58.295 58.200 0.024 0.000 0.815 161 S CB 1.573 64.798 63.200 0.042 0.000 1.119 161 S HN 1.113 nan 8.310 nan 0.000 0.470 166 G N 0.428 109.279 108.800 0.085 0.000 2.484 166 G HA2 0.485 4.445 3.960 0.000 0.000 0.218 166 G HA3 0.485 4.445 3.960 0.000 0.000 0.218 166 G C 0.518 175.498 174.900 0.133 0.000 1.130 166 G CA 0.755 45.888 45.100 0.055 0.000 0.784 166 G HN 1.361 nan 8.290 nan 0.000 0.543 167 G N -1.858 107.017 108.800 0.125 0.000 2.349 167 G HA2 0.511 4.471 3.960 0.000 0.000 0.294 167 G HA3 0.511 4.471 3.960 0.000 0.000 0.294 167 G C -2.003 172.975 174.900 0.130 0.000 1.380 167 G CA -0.347 44.814 45.100 0.101 0.000 0.811 167 G HN 0.422 nan 8.290 nan 0.000 0.519 168 Q N -0.377 119.484 119.800 0.101 0.000 2.364 168 Q HA 0.500 4.840 4.340 0.000 0.000 0.257 168 Q C -1.902 173.999 176.000 -0.165 0.000 0.956 168 Q CA -0.659 55.141 55.803 -0.006 0.000 0.924 168 Q CB 1.939 30.690 28.738 0.022 0.000 1.413 168 Q HN 0.592 nan 8.270 nan 0.000 0.418 169 I N 3.300 123.669 120.570 -0.336 0.000 2.377 169 I HA 0.467 4.637 4.170 0.000 0.000 0.293 169 I C -0.582 175.360 176.117 -0.292 0.000 0.987 169 I CA -1.050 59.906 61.300 -0.574 0.000 1.185 169 I CB 2.020 39.433 38.000 -0.978 0.000 1.341 169 I HN 0.365 nan 8.210 nan 0.000 0.455 170 V N 7.088 126.911 119.914 -0.152 0.000 2.384 170 V HA 0.317 4.437 4.120 0.000 0.000 0.287 170 V C -0.289 175.848 176.094 0.072 0.000 1.020 170 V CA -0.680 61.624 62.300 0.007 0.000 0.850 170 V CB 1.647 33.549 31.823 0.133 0.000 0.987 170 V HN 0.339 nan 8.190 nan 0.000 0.436 171 L N 4.507 125.785 121.223 0.093 0.000 2.265 171 L HA 0.712 5.052 4.340 0.000 0.000 0.288 171 L C 1.155 178.168 176.870 0.238 0.000 1.058 171 L CA 1.239 56.232 54.840 0.256 0.000 0.809 171 L CB 0.412 42.581 42.059 0.184 0.000 1.179 171 L HN 0.940 nan 8.230 nan 0.000 0.429 172 G N 2.251 111.251 108.800 0.334 0.000 2.213 172 G HA2 -0.076 3.884 3.960 0.000 0.000 0.236 172 G HA3 -0.076 3.884 3.960 0.000 0.000 0.236 172 G C 0.395 175.392 174.900 0.162 0.000 0.991 172 G CA 0.174 45.404 45.100 0.216 0.000 0.629 172 G HN 1.209 nan 8.290 nan 0.000 0.517 173 G N -1.208 107.687 108.800 0.159 0.000 2.635 173 G HA2 0.853 4.813 3.960 0.000 0.000 0.194 173 G HA3 0.853 4.813 3.960 0.000 0.000 0.194 173 G C -0.479 174.514 174.900 0.154 0.000 1.198 173 G CA 1.017 46.193 45.100 0.127 0.000 0.972 173 G HN 1.983 nan 8.290 nan 0.000 0.520 174 S N -0.741 115.086 115.700 0.212 0.000 2.547 174 S HA 0.585 5.055 4.470 0.000 0.000 0.270 174 S C -2.375 172.448 174.600 0.372 0.000 1.150 174 S CA -0.553 57.875 58.200 0.380 0.000 0.850 174 S CB 2.461 65.876 63.200 0.357 0.000 1.118 174 S HN 0.651 nan 8.310 nan 0.000 0.461 175 D N 1.436 122.098 120.400 0.437 0.000 2.412 175 D HA 0.500 5.140 4.640 0.000 0.000 0.224 175 D C -1.820 174.421 176.300 -0.099 0.000 1.093 175 D CA -2.300 51.821 54.000 0.202 0.000 0.850 175 D CB 1.598 42.565 40.800 0.277 0.000 1.046 175 D HN 0.182 nan 8.370 nan 0.000 0.507 176 P HA -0.171 nan 4.420 nan 0.000 0.218 176 P C 1.027 177.833 177.300 -0.823 0.000 1.146 176 P CA 0.881 63.431 63.100 -0.918 0.000 0.813 176 P CB 0.333 31.775 31.700 -0.429 0.000 0.778 177 Q N -1.071 118.410 119.800 -0.532 0.000 2.437 177 Q HA -0.150 4.190 4.340 0.000 0.000 0.210 177 Q C 0.762 176.315 176.000 -0.746 0.000 0.972 177 Q CA 1.589 57.050 55.803 -0.571 0.000 0.903 177 Q CB -0.793 27.626 28.738 -0.532 0.000 0.967 177 Q HN 0.415 nan 8.270 nan 0.000 0.486 178 H N -1.541 117.283 119.070 -0.409 0.000 2.581 178 H HA 0.249 4.805 4.556 0.000 0.000 0.275 178 H C -1.135 174.119 175.328 -0.124 0.000 1.126 178 H CA -0.142 55.702 56.048 -0.340 0.000 1.097 178 H CB 0.374 29.930 29.762 -0.343 0.000 1.626 178 H HN 0.221 nan 8.280 nan 0.000 0.565 179 Y N -1.470 118.664 120.300 -0.277 0.000 2.689 179 Y HA 0.509 5.059 4.550 0.000 0.000 0.333 179 Y C -1.417 174.325 175.900 -0.264 0.000 1.208 179 Y CA -1.528 56.403 58.100 -0.281 0.000 1.055 179 Y CB 1.324 39.427 38.460 -0.595 0.000 1.304 179 Y HN 0.067 nan 8.280 nan 0.000 0.455 180 E N 0.858 121.055 120.200 -0.004 0.000 2.449 180 E HA 0.638 4.988 4.350 0.000 0.000 0.278 180 E C -0.045 176.554 176.600 -0.001 0.000 0.992 180 E CA -0.965 55.393 56.400 -0.069 0.000 0.807 180 E CB 2.126 31.780 29.700 -0.077 0.000 1.350 180 E HN 1.686 nan 8.360 nan 0.000 0.462 181 G N 1.072 109.859 108.800 -0.021 0.000 2.642 181 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 181 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 181 G C -0.979 173.884 174.900 -0.061 0.000 1.338 181 G CA -0.011 45.082 45.100 -0.012 0.000 0.883 181 G HN 0.755 nan 8.290 nan 0.000 0.570 182 N N -1.181 117.429 118.700 -0.150 0.000 2.328 182 N HA 0.668 5.408 4.740 0.000 0.000 0.299 182 N C -0.601 174.559 175.510 -0.583 0.000 1.179 182 N CA -0.695 52.191 53.050 -0.274 0.000 0.793 182 N CB 1.118 39.508 38.487 -0.163 0.000 1.366 182 N HN 0.449 nan 8.380 nan 0.000 0.493 183 F N 0.665 120.367 119.950 -0.413 0.000 2.495 183 F HA 0.134 4.661 4.527 0.000 0.000 0.365 183 F C 0.445 175.870 175.800 -0.625 0.000 1.090 183 F CA 0.345 57.994 58.000 -0.585 0.000 1.235 183 F CB 0.301 38.875 39.000 -0.710 0.000 1.119 183 F HN 0.345 nan 8.300 nan 0.000 0.562 184 H N 2.973 122.035 119.070 -0.013 0.000 2.595 184 H HA 0.286 4.842 4.556 0.000 0.000 0.313 184 H C -1.201 174.136 175.328 0.015 0.000 1.023 184 H CA -0.689 55.417 56.048 0.097 0.000 1.218 184 H CB 0.575 30.434 29.762 0.162 0.000 1.403 184 H HN 0.425 nan 8.280 nan 0.000 0.477 185 Y N 2.626 123.040 120.300 0.189 0.000 2.308 185 Y HA 0.318 4.868 4.550 0.000 0.000 0.329 185 Y C -0.107 175.850 175.900 0.096 0.000 1.111 185 Y CA -0.776 57.368 58.100 0.074 0.000 1.179 185 Y CB 0.572 39.029 38.460 -0.004 0.000 1.201 185 Y HN 0.442 nan 8.280 nan 0.000 0.483 186 I N 2.763 123.447 120.570 0.191 0.000 2.441 186 I HA 0.236 4.406 4.170 0.000 0.000 0.295 186 I C -0.074 176.116 176.117 0.123 0.000 0.994 186 I CA -0.620 60.776 61.300 0.159 0.000 1.144 186 I CB 1.192 39.288 38.000 0.160 0.000 1.314 186 I HN 0.605 nan 8.210 nan 0.000 0.445 187 N N 4.830 123.592 118.700 0.103 0.000 2.467 187 N HA 0.406 5.146 4.740 0.000 0.000 0.262 187 N C -0.960 174.590 175.510 0.066 0.000 1.234 187 N CA -0.715 52.380 53.050 0.075 0.000 0.952 187 N CB 0.740 39.256 38.487 0.047 0.000 1.158 187 N HN 0.353 nan 8.380 nan 0.000 0.463 188 L N 2.992 124.242 121.223 0.045 0.000 2.313 188 L HA 0.226 4.566 4.340 0.000 0.000 0.282 188 L C 1.315 178.171 176.870 -0.024 0.000 1.092 188 L CA -0.332 54.517 54.840 0.016 0.000 0.831 188 L CB 0.507 42.528 42.059 -0.064 0.000 1.159 188 L HN 0.575 nan 8.230 nan 0.000 0.442 189 I N 1.475 122.040 120.570 -0.008 0.000 2.170 189 I HA -0.159 4.012 4.170 0.000 0.000 0.208 189 I C 1.104 177.186 176.117 -0.059 0.000 1.047 189 I CA 0.788 62.078 61.300 -0.017 0.000 1.354 189 I CB -0.320 37.683 38.000 0.004 0.000 1.139 189 I HN 0.507 nan 8.210 nan 0.000 0.397 190 K N 2.039 122.400 120.400 -0.066 0.000 2.379 190 K HA 0.092 4.412 4.320 0.000 0.000 0.284 190 K C -0.770 175.709 176.600 -0.202 0.000 1.044 190 K CA 0.301 56.526 56.287 -0.103 0.000 0.974 190 K CB 0.349 32.804 32.500 -0.075 0.000 0.962 190 K HN 0.214 nan 8.250 nan 0.000 0.474 191 T N 3.262 117.668 114.554 -0.247 0.000 2.832 191 T HA 0.475 4.825 4.350 0.000 0.000 0.296 191 T C 0.846 175.222 174.700 -0.539 0.000 0.968 191 T CA 0.523 62.362 62.100 -0.436 0.000 1.107 191 T CB 0.989 69.657 68.868 -0.333 0.000 0.916 191 T HN 0.746 nan 8.240 nan 0.000 0.517 192 G N 1.823 109.998 108.800 -1.042 0.000 2.227 192 G HA2 -0.053 3.907 3.960 0.000 0.000 0.168 192 G HA3 -0.053 3.907 3.960 0.000 0.000 0.168 192 G C -0.272 174.294 174.900 -0.556 0.000 1.006 192 G CA -0.229 44.387 45.100 -0.806 0.000 0.684 192 G HN 0.819 nan 8.290 nan 0.000 0.489 193 V N -0.755 118.754 119.914 -0.676 0.000 2.851 193 V HA 0.497 4.617 4.120 0.000 0.000 0.307 193 V C -0.424 175.663 176.094 -0.012 0.000 1.129 193 V CA -0.948 61.287 62.300 -0.108 0.000 0.932 193 V CB 1.673 33.487 31.823 -0.015 0.000 1.024 193 V HN 0.301 nan 8.190 nan 0.000 0.426 194 W N 3.080 124.641 121.300 0.434 0.000 1.371 194 W HA 0.439 5.099 4.660 0.000 0.000 0.482 194 W C 0.575 177.231 176.519 0.229 0.000 0.640 194 W CA 0.160 57.742 57.345 0.395 0.000 2.164 194 W CB 0.221 29.922 29.460 0.400 0.000 1.613 194 W HN 0.564 nan 8.180 nan 0.000 0.212 195 Q N 2.492 122.470 119.800 0.297 0.000 2.375 195 Q HA 0.621 4.961 4.340 0.000 0.000 0.271 195 Q C -0.437 175.648 176.000 0.141 0.000 1.074 195 Q CA -0.806 55.114 55.803 0.195 0.000 0.808 195 Q CB 1.893 30.707 28.738 0.126 0.000 1.327 195 Q HN 0.403 nan 8.270 nan 0.000 0.441 196 I N -0.691 119.955 120.570 0.127 0.000 2.892 196 I HA 0.537 4.707 4.170 0.000 0.000 0.306 196 I C -0.765 175.396 176.117 0.074 0.000 1.078 196 I CA -1.322 60.037 61.300 0.098 0.000 1.032 196 I CB 2.008 40.077 38.000 0.115 0.000 1.229 196 I HN 0.530 nan 8.210 nan 0.000 0.435 197 Q N 3.345 123.183 119.800 0.063 0.000 2.337 197 Q HA 0.363 4.704 4.340 0.000 0.000 0.270 197 Q C -0.947 175.081 176.000 0.046 0.000 1.002 197 Q CA 0.355 56.189 55.803 0.052 0.000 0.888 197 Q CB 1.027 29.793 28.738 0.047 0.000 1.222 197 Q HN 0.752 nan 8.270 nan 0.000 0.400 198 M N 3.888 123.506 119.600 0.029 0.000 2.134 198 M HA 0.344 4.824 4.480 0.000 0.000 0.310 198 M C -1.027 175.279 176.300 0.010 0.000 0.966 198 M CA -0.424 54.879 55.300 0.005 0.000 0.922 198 M CB 1.086 33.648 32.600 -0.065 0.000 1.537 198 M HN 0.537 nan 8.290 nan 0.000 0.424 199 K N 4.411 124.839 120.400 0.046 0.000 2.715 199 K HA 0.451 4.771 4.320 0.000 0.000 0.248 199 K C 0.371 176.983 176.600 0.019 0.000 1.276 199 K CA 0.081 56.386 56.287 0.031 0.000 1.209 199 K CB -1.016 31.507 32.500 0.037 0.000 1.509 199 K HN 0.944 nan 8.250 nan 0.000 0.261 200 G N -0.054 108.728 108.800 -0.030 0.000 2.846 200 G HA2 -0.228 3.732 3.960 0.000 0.000 0.660 200 G HA3 -0.228 3.732 3.960 0.000 0.000 0.660 200 G C -0.777 174.045 174.900 -0.130 0.000 1.464 200 G CA -0.891 44.164 45.100 -0.074 0.000 0.891 200 G HN 0.229 nan 8.290 nan 0.000 0.552 201 V N 0.558 120.323 119.914 -0.249 0.000 2.656 201 V HA 0.763 4.883 4.120 0.000 0.000 0.307 201 V C 0.515 176.430 176.094 -0.299 0.000 1.051 201 V CA 0.109 62.131 62.300 -0.464 0.000 0.893 201 V CB 1.803 33.139 31.823 -0.812 0.000 0.999 201 V HN 1.386 nan 8.190 nan 0.000 0.426 202 S N 3.128 118.647 115.700 -0.302 0.000 2.593 202 S HA 0.770 5.240 4.470 0.000 0.000 0.297 202 S C -0.941 173.540 174.600 -0.199 0.000 1.112 202 S CA -0.486 57.612 58.200 -0.171 0.000 1.043 202 S CB 1.806 64.972 63.200 -0.057 0.000 1.054 202 S HN 0.481 nan 8.310 nan 0.000 0.516 203 V N 4.493 124.337 119.914 -0.116 0.000 2.326 203 V HA 0.558 4.678 4.120 0.000 0.000 0.281 203 V C 1.306 177.372 176.094 -0.046 0.000 1.015 203 V CA 0.359 62.605 62.300 -0.091 0.000 0.823 203 V CB 0.134 31.916 31.823 -0.067 0.000 1.009 203 V HN 1.307 nan 8.190 nan 0.000 0.436 204 G N 5.404 114.185 108.800 -0.031 0.000 2.952 204 G HA2 -0.352 3.608 3.960 0.000 0.000 0.346 204 G HA3 -0.352 3.608 3.960 0.000 0.000 0.346 204 G C 0.820 175.714 174.900 -0.009 0.000 1.191 204 G CA 0.892 45.989 45.100 -0.005 0.000 0.961 204 G HN 1.093 nan 8.290 nan 0.000 0.588 205 S N 0.824 116.519 115.700 -0.008 0.000 2.078 205 S HA 0.593 5.063 4.470 0.000 0.000 0.168 205 S C -0.312 174.280 174.600 -0.013 0.000 1.542 205 S CA 0.965 59.160 58.200 -0.008 0.000 1.223 205 S CB -0.485 62.713 63.200 -0.004 0.000 1.152 205 S HN 2.057 nan 8.310 nan 0.000 0.452 206 S N 0.546 116.234 115.700 -0.020 0.000 2.354 206 S HA 0.088 4.558 4.470 0.000 0.000 0.306 206 S C -0.502 174.077 174.600 -0.035 0.000 0.900 206 S CA -0.742 57.443 58.200 -0.024 0.000 0.921 206 S CB -0.072 63.117 63.200 -0.019 0.000 1.209 206 S HN 0.161 nan 8.310 nan 0.000 0.433 207 T N 4.131 118.663 114.554 -0.038 0.000 4.647 207 T HA 0.202 4.552 4.350 0.000 0.000 0.224 207 T C 0.760 175.436 174.700 -0.041 0.000 0.928 207 T CA -0.041 62.030 62.100 -0.048 0.000 0.969 207 T CB -1.310 67.520 68.868 -0.063 0.000 1.425 207 T HN 0.770 nan 8.240 nan 0.000 1.045 208 L N 0.249 121.450 121.223 -0.036 0.000 3.035 208 L HA 0.677 5.017 4.340 0.000 0.000 0.232 208 L C -0.290 176.578 176.870 -0.002 0.000 1.341 208 L CA 0.047 54.877 54.840 -0.017 0.000 1.177 208 L CB -0.543 41.510 42.059 -0.011 0.000 1.555 208 L HN 0.241 nan 8.230 nan 0.000 0.473 209 L N -0.913 120.305 121.223 -0.008 0.000 2.789 209 L HA 0.183 4.523 4.340 0.000 0.000 0.258 209 L C 0.535 177.411 176.870 0.010 0.000 0.966 209 L CA -0.837 54.024 54.840 0.035 0.000 0.916 209 L CB 1.856 43.947 42.059 0.054 0.000 1.475 209 L HN 0.219 nan 8.230 nan 0.000 0.418 210 c N 0.674 119.332 118.600 0.097 0.000 4.238 210 c HA -0.184 4.386 4.570 0.000 0.000 0.287 210 c C 1.011 175.116 174.090 0.024 0.000 1.546 210 c CA 1.002 57.376 56.329 0.076 0.000 1.989 210 c CB -2.285 40.179 42.510 -0.077 0.000 1.527 210 c HN 0.876 nan 8.230 nan 0.000 0.764 211 E N 0.700 120.908 120.200 0.014 0.000 2.604 211 E HA 0.137 4.487 4.350 0.000 0.000 0.267 211 E C 0.971 177.577 176.600 0.009 0.000 0.970 211 E CA 1.065 57.463 56.400 -0.003 0.000 0.956 211 E CB 0.063 29.761 29.700 -0.003 0.000 0.939 211 E HN 0.600 nan 8.360 nan 0.000 0.465 212 D N -0.018 120.380 120.400 -0.003 0.000 2.439 212 D HA -0.147 4.493 4.640 0.000 0.000 0.172 212 D C 0.287 176.594 176.300 0.012 0.000 1.026 212 D CA 1.939 55.942 54.000 0.005 0.000 1.043 212 D CB -1.215 39.594 40.800 0.015 0.000 1.098 212 D HN 0.884 nan 8.370 nan 0.000 0.467 213 G N -0.994 107.815 108.800 0.016 0.000 2.515 213 G HA2 0.432 4.392 3.960 0.000 0.000 0.686 213 G HA3 0.432 4.392 3.960 0.000 0.000 0.686 213 G C -0.186 174.745 174.900 0.051 0.000 1.274 213 G CA -0.116 44.998 45.100 0.024 0.000 0.874 213 G HN 1.407 nan 8.290 nan 0.000 0.631 214 c N -1.322 117.313 118.600 0.059 0.000 3.165 214 c HA 0.758 5.328 4.570 0.000 0.000 0.345 214 c C -1.185 172.967 174.090 0.104 0.000 1.367 214 c CA -1.252 55.145 56.329 0.112 0.000 1.205 214 c CB 0.606 43.230 42.510 0.190 0.000 1.447 214 c HN 1.353 nan 8.230 nan 0.000 0.451 215 L N 1.929 123.244 121.223 0.153 0.000 2.334 215 L HA 0.806 5.146 4.340 0.000 0.000 0.275 215 L C 0.609 177.582 176.870 0.171 0.000 1.036 215 L CA -0.131 54.788 54.840 0.131 0.000 0.807 215 L CB 1.369 43.498 42.059 0.116 0.000 1.231 215 L HN 1.214 nan 8.230 nan 0.000 0.438 216 A N 3.801 126.689 122.820 0.112 0.000 2.311 216 A HA 0.538 4.858 4.320 0.000 0.000 0.306 216 A C -0.876 176.776 177.584 0.112 0.000 1.189 216 A CA -0.474 51.619 52.037 0.093 0.000 0.791 216 A CB 0.700 19.667 19.000 -0.055 0.000 1.172 216 A HN 0.667 nan 8.150 nan 0.000 0.481 217 L N 4.257 125.565 121.223 0.143 0.000 2.278 217 L HA 0.326 4.667 4.340 0.000 0.000 0.287 217 L C -0.633 176.339 176.870 0.171 0.000 1.072 217 L CA -0.372 54.573 54.840 0.176 0.000 0.819 217 L CB 1.112 43.275 42.059 0.174 0.000 1.176 217 L HN 0.474 nan 8.230 nan 0.000 0.435 218 V N 4.397 124.461 119.914 0.250 0.000 2.313 218 V HA 0.088 4.208 4.120 0.000 0.000 0.252 218 V C 0.061 176.314 176.094 0.265 0.000 1.112 218 V CA -0.333 62.132 62.300 0.276 0.000 0.984 218 V CB 0.562 32.594 31.823 0.348 0.000 1.157 218 V HN 0.590 nan 8.190 nan 0.000 0.493 219 D N 3.613 124.108 120.400 0.158 0.000 2.467 219 D HA 0.156 4.796 4.640 0.000 0.000 0.220 219 D C 1.546 177.847 176.300 0.003 0.000 1.103 219 D CA -0.086 53.963 54.000 0.082 0.000 0.886 219 D CB 1.664 42.538 40.800 0.125 0.000 1.025 219 D HN 0.598 nan 8.370 nan 0.000 0.514 220 T N -0.123 114.295 114.554 -0.227 0.000 2.977 220 T HA -0.050 4.300 4.350 0.000 0.000 0.271 220 T C 1.783 176.502 174.700 0.031 0.000 1.105 220 T CA 0.811 62.697 62.100 -0.358 0.000 1.116 220 T CB 0.013 68.081 68.868 -1.334 0.000 0.878 220 T HN 0.309 nan 8.240 nan 0.000 0.509 221 G N 1.171 109.986 108.800 0.025 0.000 2.494 221 G HA2 0.415 4.375 3.960 0.000 0.000 0.216 221 G HA3 0.415 4.375 3.960 0.000 0.000 0.216 221 G C 0.675 175.666 174.900 0.151 0.000 1.140 221 G CA 0.073 45.233 45.100 0.099 0.000 0.801 221 G HN 0.832 nan 8.290 nan 0.000 0.536 222 A N 0.602 123.516 122.820 0.158 0.000 2.409 222 A HA 0.549 4.869 4.320 0.000 0.000 0.267 222 A C 1.601 179.302 177.584 0.196 0.000 1.127 222 A CA 0.296 52.434 52.037 0.168 0.000 0.795 222 A CB 0.601 19.705 19.000 0.172 0.000 1.061 222 A HN 0.174 nan 8.150 nan 0.000 0.502 223 S N 1.486 117.266 115.700 0.133 0.000 2.368 223 S HA -0.053 4.417 4.470 0.000 0.000 0.225 223 S C 0.613 175.490 174.600 0.463 0.000 1.030 223 S CA 1.198 59.519 58.200 0.201 0.000 0.999 223 S CB -0.320 62.831 63.200 -0.082 0.000 0.844 223 S HN 0.746 nan 8.310 nan 0.000 0.459 224 Y N -0.625 119.710 120.300 0.058 0.000 2.833 224 Y HA 0.586 5.136 4.550 0.000 0.000 0.323 224 Y C 0.063 176.000 175.900 0.062 0.000 1.220 224 Y CA -1.667 56.456 58.100 0.039 0.000 1.174 224 Y CB 0.759 39.141 38.460 -0.131 0.000 1.404 224 Y HN -0.051 nan 8.280 nan 0.000 0.607 225 I N 1.048 121.791 120.570 0.289 0.000 2.437 225 I HA 0.301 4.471 4.170 0.000 0.000 0.298 225 I C -0.391 175.909 176.117 0.305 0.000 0.984 225 I CA -0.085 61.353 61.300 0.230 0.000 1.214 225 I CB 1.752 39.869 38.000 0.195 0.000 1.365 225 I HN 0.567 nan 8.210 nan 0.000 0.469 226 S N 3.495 119.376 115.700 0.302 0.000 2.671 226 S HA 0.978 5.448 4.470 0.000 0.000 0.277 226 S C -0.658 173.895 174.600 -0.078 0.000 1.165 226 S CA -0.560 57.777 58.200 0.228 0.000 0.822 226 S CB 2.322 65.733 63.200 0.352 0.000 1.150 226 S HN 0.947 nan 8.310 nan 0.000 0.479 227 G N 0.389 108.914 108.800 -0.460 0.000 2.550 227 G HA2 0.571 4.531 3.960 0.000 0.000 0.293 227 G HA3 0.571 4.531 3.960 0.000 0.000 0.293 227 G C -0.576 173.964 174.900 -0.600 0.000 1.402 227 G CA -0.161 44.321 45.100 -1.031 0.000 0.784 227 G HN 1.658 nan 8.290 nan 0.000 0.482 228 S N -0.704 114.684 115.700 -0.519 0.000 2.563 228 S HA 0.182 4.652 4.470 0.000 0.000 0.284 228 S C 1.465 175.923 174.600 -0.237 0.000 1.331 228 S CA 0.980 59.022 58.200 -0.264 0.000 1.047 228 S CB 0.996 64.097 63.200 -0.165 0.000 0.859 228 S HN 0.712 nan 8.310 nan 0.000 0.514 229 T N 3.307 117.778 114.554 -0.138 0.000 2.737 229 T HA -0.142 4.208 4.350 0.000 0.000 0.269 229 T C 2.068 176.727 174.700 -0.069 0.000 1.040 229 T CA 1.931 63.982 62.100 -0.082 0.000 1.142 229 T CB -0.676 68.169 68.868 -0.039 0.000 0.861 229 T HN 0.726 nan 8.240 nan 0.000 0.456 230 S N 1.650 117.310 115.700 -0.068 0.000 2.378 230 S HA -0.155 4.316 4.470 0.000 0.000 0.221 230 S C 2.490 177.063 174.600 -0.045 0.000 1.037 230 S CA 1.585 59.763 58.200 -0.037 0.000 1.069 230 S CB -0.715 62.472 63.200 -0.022 0.000 1.006 230 S HN 0.508 nan 8.310 nan 0.000 0.423 231 S N 1.407 117.061 115.700 -0.077 0.000 2.387 231 S HA -0.084 4.386 4.470 0.000 0.000 0.230 231 S C 1.776 176.326 174.600 -0.083 0.000 1.035 231 S CA 1.128 59.307 58.200 -0.035 0.000 1.014 231 S CB -0.470 62.670 63.200 -0.099 0.000 0.836 231 S HN 0.317 nan 8.310 nan 0.000 0.466 232 I N 1.698 122.149 120.570 -0.198 0.000 2.353 232 I HA -0.040 4.130 4.170 0.000 0.000 0.248 232 I C 2.331 178.320 176.117 -0.215 0.000 1.119 232 I CA 0.976 62.154 61.300 -0.204 0.000 1.417 232 I CB -1.339 36.544 38.000 -0.194 0.000 1.078 232 I HN 0.351 nan 8.210 nan 0.000 0.421 233 E N 0.915 121.060 120.200 -0.091 0.000 2.106 233 E HA -0.226 4.124 4.350 0.000 0.000 0.192 233 E C 2.075 178.654 176.600 -0.034 0.000 0.984 233 E CA 0.862 57.252 56.400 -0.017 0.000 0.806 233 E CB 0.001 29.733 29.700 0.053 0.000 0.750 233 E HN 0.460 nan 8.360 nan 0.000 0.458 234 K N 1.299 121.684 120.400 -0.025 0.000 1.973 234 K HA -0.116 4.204 4.320 0.000 0.000 0.210 234 K C 2.393 178.981 176.600 -0.021 0.000 1.045 234 K CA 0.772 57.057 56.287 -0.003 0.000 0.937 234 K CB -0.243 32.271 32.500 0.024 0.000 0.721 234 K HN 0.044 nan 8.250 nan 0.000 0.438 235 L N 0.723 121.933 121.223 -0.021 0.000 1.971 235 L HA -0.272 4.068 4.340 0.000 0.000 0.215 235 L C 2.436 179.247 176.870 -0.100 0.000 1.072 235 L CA 1.579 56.400 54.840 -0.032 0.000 0.758 235 L CB -0.249 41.829 42.059 0.032 0.000 0.889 235 L HN 0.371 nan 8.230 nan 0.000 0.433 236 M N -0.104 119.369 119.600 -0.213 0.000 2.202 236 M HA -0.198 4.283 4.480 0.000 0.000 0.262 236 M C 2.100 178.351 176.300 -0.082 0.000 1.063 236 M CA 2.023 57.165 55.300 -0.263 0.000 1.097 236 M CB -1.181 30.936 32.600 -0.805 0.000 1.382 236 M HN 0.501 nan 8.290 nan 0.000 0.413 237 E N 0.411 120.587 120.200 -0.041 0.000 2.152 237 E HA -0.010 4.340 4.350 0.000 0.000 0.192 237 E C 1.792 178.402 176.600 0.017 0.000 0.983 237 E CA 1.497 57.911 56.400 0.024 0.000 0.818 237 E CB -0.793 28.929 29.700 0.037 0.000 0.758 237 E HN 0.339 nan 8.360 nan 0.000 0.467 238 A N 0.645 123.463 122.820 -0.003 0.000 2.172 238 A HA 0.080 4.400 4.320 0.000 0.000 0.216 238 A C 2.027 179.615 177.584 0.006 0.000 1.154 238 A CA 0.926 52.963 52.037 0.000 0.000 0.701 238 A CB -0.465 18.529 19.000 -0.010 0.000 0.789 238 A HN 0.324 nan 8.150 nan 0.000 0.465 239 L N -2.405 118.823 121.223 0.008 0.000 2.515 239 L HA 0.284 4.624 4.340 0.000 0.000 0.223 239 L C 1.620 178.526 176.870 0.060 0.000 1.079 239 L CA 0.626 55.486 54.840 0.034 0.000 0.857 239 L CB 0.108 42.185 42.059 0.030 0.000 1.050 239 L HN 0.508 nan 8.230 nan 0.000 0.476 240 G N 0.466 109.300 108.800 0.058 0.000 2.144 240 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 240 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 240 G C 0.329 175.287 174.900 0.098 0.000 0.988 240 G CA -0.153 44.989 45.100 0.071 0.000 0.659 240 G HN 0.400 nan 8.290 nan 0.000 0.522 241 A N 0.497 123.382 122.820 0.108 0.000 2.484 241 A HA 0.542 4.862 4.320 0.000 0.000 0.268 241 A C 0.638 178.370 177.584 0.246 0.000 1.114 241 A CA 0.751 52.892 52.037 0.172 0.000 0.780 241 A CB 0.226 19.306 19.000 0.133 0.000 1.061 241 A HN 0.486 nan 8.150 nan 0.000 0.505 242 K N 3.566 124.090 120.400 0.206 0.000 2.266 242 K HA 0.144 4.464 4.320 0.000 0.000 0.274 242 K C 0.191 176.870 176.600 0.131 0.000 1.090 242 K CA -0.409 55.973 56.287 0.159 0.000 0.925 242 K CB 0.297 32.854 32.500 0.095 0.000 1.225 242 K HN 0.746 nan 8.250 nan 0.000 0.458 243 K N 3.869 124.308 120.400 0.064 0.000 2.527 243 K HA -0.069 4.251 4.320 0.000 0.000 0.278 243 K C -0.181 176.298 176.600 -0.201 0.000 0.981 243 K CA 0.656 56.730 56.287 -0.355 0.000 1.009 243 K CB 0.603 32.685 32.500 -0.697 0.000 0.895 243 K HN 0.564 nan 8.250 nan 0.000 0.493 244 R N 2.781 123.165 120.500 -0.193 0.000 2.936 244 R HA 0.257 4.597 4.340 0.000 0.000 0.218 244 R C 1.681 177.907 176.300 -0.124 0.000 1.528 244 R CA -0.797 55.255 56.100 -0.080 0.000 1.005 244 R CB -0.096 30.217 30.300 0.022 0.000 2.099 244 R HN 0.564 nan 8.270 nan 0.000 0.527 245 L N 0.121 121.315 121.223 -0.048 0.000 2.129 245 L HA -0.198 4.142 4.340 0.000 0.000 0.212 245 L C 0.900 177.482 176.870 -0.480 0.000 1.087 245 L CA 1.802 56.533 54.840 -0.182 0.000 0.757 245 L CB -0.061 42.024 42.059 0.043 0.000 0.896 245 L HN 0.449 nan 8.230 nan 0.000 0.434 246 F N -2.112 117.796 119.950 -0.070 0.000 1.943 246 F HA 0.111 4.638 4.527 0.000 0.000 0.219 246 F C 0.404 176.177 175.800 -0.046 0.000 1.259 246 F CA -1.038 56.931 58.000 -0.051 0.000 1.284 246 F CB -0.710 38.290 39.000 0.001 0.000 1.919 246 F HN -0.103 nan 8.300 nan 0.000 0.171 247 D N 0.924 121.527 120.400 0.339 0.000 2.419 247 D HA -0.048 4.592 4.640 0.000 0.000 0.236 247 D C -1.046 175.386 176.300 0.221 0.000 1.165 247 D CA 0.299 54.507 54.000 0.347 0.000 0.882 247 D CB 0.038 41.068 40.800 0.383 0.000 1.201 247 D HN 0.089 nan 8.370 nan 0.000 0.443 248 Y N -0.427 119.992 120.300 0.199 0.000 2.335 248 Y HA 0.412 4.962 4.550 0.000 0.000 0.323 248 Y C 1.047 177.036 175.900 0.147 0.000 1.224 248 Y CA -0.679 57.509 58.100 0.147 0.000 1.241 248 Y CB 1.356 39.893 38.460 0.128 0.000 1.235 248 Y HN 0.419 nan 8.280 nan 0.000 0.492 249 V N -0.617 119.459 119.914 0.270 0.000 3.119 249 V HA 0.927 5.047 4.120 0.000 0.000 0.309 249 V C -1.109 175.089 176.094 0.172 0.000 1.304 249 V CA -1.082 61.337 62.300 0.198 0.000 1.057 249 V CB 1.722 33.629 31.823 0.139 0.000 1.150 249 V HN 0.611 nan 8.190 nan 0.000 0.474 250 V N 0.010 120.002 119.914 0.131 0.000 2.963 250 V HA 0.405 4.525 4.120 0.000 0.000 0.272 250 V C -0.976 175.169 176.094 0.085 0.000 1.559 250 V CA -0.871 61.495 62.300 0.111 0.000 0.959 250 V CB 2.091 33.988 31.823 0.123 0.000 1.202 250 V HN 1.156 nan 8.190 nan 0.000 0.447 251 K N 4.478 124.922 120.400 0.073 0.000 2.511 251 K HA 0.039 4.359 4.320 0.000 0.000 0.277 251 K C 1.180 177.818 176.600 0.063 0.000 1.025 251 K CA 0.870 57.194 56.287 0.062 0.000 1.112 251 K CB -0.167 32.368 32.500 0.058 0.000 0.859 251 K HN 0.768 nan 8.250 nan 0.000 0.485 252 c N 2.564 121.195 118.600 0.051 0.000 2.388 252 c HA -0.215 4.355 4.570 0.000 0.000 0.277 252 c C 2.326 176.480 174.090 0.108 0.000 1.210 252 c CA 1.355 57.707 56.329 0.038 0.000 1.743 252 c CB -1.095 41.413 42.510 -0.003 0.000 2.047 252 c HN 1.063 nan 8.230 nan 0.000 0.458 253 N N 1.446 120.222 118.700 0.127 0.000 2.417 253 N HA -0.220 4.520 4.740 0.000 0.000 0.187 253 N C 1.136 176.719 175.510 0.123 0.000 1.027 253 N CA 1.699 54.844 53.050 0.157 0.000 0.891 253 N CB -0.598 37.949 38.487 0.100 0.000 0.956 253 N HN 0.769 nan 8.380 nan 0.000 0.442 254 E N -0.710 119.549 120.200 0.098 0.000 2.538 254 E HA 0.178 4.528 4.350 0.000 0.000 0.207 254 E C 1.516 178.163 176.600 0.078 0.000 1.002 254 E CA -0.078 56.370 56.400 0.078 0.000 0.952 254 E CB 0.032 29.771 29.700 0.066 0.000 1.031 254 E HN 0.456 nan 8.360 nan 0.000 0.476 255 G N 1.775 110.627 108.800 0.087 0.000 2.402 255 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 255 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 255 G C -0.860 174.056 174.900 0.026 0.000 1.162 255 G CA 0.230 45.358 45.100 0.047 0.000 0.777 255 G HN 0.255 nan 8.290 nan 0.000 0.539 256 P HA -0.036 nan 4.420 nan 0.000 0.225 256 P C 2.024 179.335 177.300 0.018 0.000 1.148 256 P CA 1.823 64.947 63.100 0.040 0.000 0.779 256 P CB -0.052 31.684 31.700 0.061 0.000 0.780 257 T N -4.360 110.214 114.554 0.033 0.000 3.057 257 T HA 0.107 4.457 4.350 0.000 0.000 0.254 257 T C 0.774 175.506 174.700 0.053 0.000 1.094 257 T CA -0.038 62.083 62.100 0.034 0.000 1.088 257 T CB -0.880 68.008 68.868 0.034 0.000 0.934 257 T HN -0.074 nan 8.240 nan 0.000 0.497 258 L N 3.469 124.735 121.223 0.072 0.000 2.525 258 L HA 0.222 4.562 4.340 0.000 0.000 0.278 258 L C -1.708 175.252 176.870 0.150 0.000 1.218 258 L CA -1.675 53.244 54.840 0.131 0.000 0.878 258 L CB -0.183 42.002 42.059 0.209 0.000 1.127 258 L HN 0.148 nan 8.230 nan 0.000 0.492 259 P HA 0.016 nan 4.420 nan 0.000 0.270 259 P C -1.080 176.320 177.300 0.167 0.000 1.223 259 P CA -0.431 62.734 63.100 0.108 0.000 0.785 259 P CB 0.552 32.286 31.700 0.056 0.000 0.923 260 D N 1.246 121.714 120.400 0.113 0.000 2.389 260 D HA 0.192 4.832 4.640 0.000 0.000 0.247 260 D C 0.275 176.599 176.300 0.040 0.000 1.128 260 D CA 0.313 54.391 54.000 0.130 0.000 0.884 260 D CB 0.234 41.079 40.800 0.075 0.000 1.194 260 D HN 0.137 nan 8.370 nan 0.000 0.441 261 I N 1.394 121.985 120.570 0.035 0.000 2.359 261 I HA 0.254 4.424 4.170 0.000 0.000 0.294 261 I C 0.425 176.414 176.117 -0.213 0.000 0.987 261 I CA -0.453 60.731 61.300 -0.193 0.000 1.225 261 I CB 0.869 38.696 38.000 -0.289 0.000 1.366 261 I HN 0.069 nan 8.210 nan 0.000 0.466 262 S N 5.731 121.170 115.700 -0.436 0.000 2.526 262 S HA 0.750 5.220 4.470 0.000 0.000 0.293 262 S C -0.904 173.267 174.600 -0.714 0.000 1.092 262 S CA -0.403 57.574 58.200 -0.371 0.000 0.980 262 S CB 1.604 64.661 63.200 -0.238 0.000 1.048 262 S HN 0.269 nan 8.310 nan 0.000 0.483 263 F N 1.905 121.734 119.950 -0.202 0.000 2.507 263 F HA 0.385 4.912 4.527 0.000 0.000 0.325 263 F C 0.515 176.140 175.800 -0.292 0.000 1.116 263 F CA -0.726 57.110 58.000 -0.273 0.000 0.930 263 F CB 1.145 39.932 39.000 -0.353 0.000 1.146 263 F HN 0.484 nan 8.300 nan 0.000 0.447 264 H N 5.297 124.384 119.070 0.028 0.000 2.640 264 H HA 0.563 5.119 4.556 0.000 0.000 0.297 264 H C -0.816 174.554 175.328 0.069 0.000 1.073 264 H CA -0.201 55.874 56.048 0.046 0.000 1.305 264 H CB 1.053 30.801 29.762 -0.022 0.000 1.404 264 H HN 0.512 nan 8.280 nan 0.000 0.459 265 L N 0.970 122.324 121.223 0.219 0.000 2.470 265 L HA 0.326 4.666 4.340 0.000 0.000 0.268 265 L C 0.962 177.991 176.870 0.265 0.000 0.964 265 L CA -0.816 54.139 54.840 0.192 0.000 0.839 265 L CB 2.197 44.299 42.059 0.072 0.000 1.276 265 L HN 0.799 nan 8.230 nan 0.000 0.403 266 G N 1.431 110.347 108.800 0.193 0.000 2.203 266 G HA2 -0.049 3.911 3.960 0.000 0.000 0.263 266 G HA3 -0.049 3.911 3.960 0.000 0.000 0.263 266 G C 0.912 175.897 174.900 0.143 0.000 1.012 266 G CA 0.557 45.768 45.100 0.185 0.000 0.749 266 G HN 1.676 nan 8.290 nan 0.000 0.512 267 G N -1.906 106.965 108.800 0.120 0.000 2.136 267 G HA2 -0.063 3.897 3.960 0.000 0.000 0.242 267 G HA3 -0.063 3.897 3.960 0.000 0.000 0.242 267 G C 0.105 175.018 174.900 0.022 0.000 0.989 267 G CA 1.191 46.334 45.100 0.071 0.000 0.682 267 G HN 1.323 nan 8.290 nan 0.000 0.522 268 K N 0.048 120.460 120.400 0.021 0.000 2.435 268 K HA 0.630 4.950 4.320 0.000 0.000 0.251 268 K C -0.593 175.871 176.600 -0.227 0.000 0.954 268 K CA -0.818 55.352 56.287 -0.193 0.000 0.820 268 K CB 1.541 33.781 32.500 -0.433 0.000 1.292 268 K HN 0.195 nan 8.250 nan 0.000 0.436 269 E N 2.610 122.575 120.200 -0.392 0.000 2.109 269 E HA 0.205 4.555 4.350 0.000 0.000 0.278 269 E C -1.161 175.098 176.600 -0.568 0.000 0.954 269 E CA -0.538 55.543 56.400 -0.531 0.000 0.779 269 E CB 0.540 30.038 29.700 -0.338 0.000 1.093 269 E HN 0.461 nan 8.360 nan 0.000 0.401 270 Y N 2.969 123.087 120.300 -0.303 0.000 2.504 270 Y HA 0.217 4.767 4.550 0.000 0.000 0.339 270 Y C 0.093 176.077 175.900 0.140 0.000 0.974 270 Y CA -0.520 57.432 58.100 -0.246 0.000 1.232 270 Y CB 1.534 39.743 38.460 -0.419 0.000 1.108 270 Y HN 0.318 nan 8.280 nan 0.000 0.509 271 T N 5.194 119.921 114.554 0.290 0.000 2.837 271 T HA 0.508 4.858 4.350 0.000 0.000 0.285 271 T C -0.194 174.724 174.700 0.364 0.000 0.984 271 T CA -0.603 61.656 62.100 0.264 0.000 1.049 271 T CB 0.578 69.516 68.868 0.116 0.000 0.947 271 T HN 0.380 nan 8.240 nan 0.000 0.472 272 L N 2.910 124.332 121.223 0.332 0.000 2.318 272 L HA 0.343 4.683 4.340 0.000 0.000 0.277 272 L C 0.978 178.014 176.870 0.277 0.000 1.008 272 L CA -0.701 54.334 54.840 0.325 0.000 0.846 272 L CB 1.464 43.814 42.059 0.485 0.000 1.220 272 L HN 0.639 nan 8.230 nan 0.000 0.423 273 T N 0.439 115.069 114.554 0.127 0.000 2.734 273 T HA -0.039 4.311 4.350 0.000 0.000 0.314 273 T C 1.442 176.112 174.700 -0.050 0.000 1.057 273 T CA 0.442 62.578 62.100 0.059 0.000 1.047 273 T CB 0.907 69.771 68.868 -0.008 0.000 0.991 273 T HN 0.808 nan 8.240 nan 0.000 0.540 274 S N 1.096 116.697 115.700 -0.164 0.000 2.447 274 S HA -0.023 4.447 4.470 0.000 0.000 0.233 274 S C 2.081 176.319 174.600 -0.604 0.000 1.006 274 S CA 0.803 58.638 58.200 -0.609 0.000 0.957 274 S CB -0.443 62.588 63.200 -0.282 0.000 0.773 274 S HN 0.756 nan 8.310 nan 0.000 0.507 275 A N 1.249 123.892 122.820 -0.295 0.000 2.206 275 A HA 0.078 4.398 4.320 0.000 0.000 0.211 275 A C 1.778 179.219 177.584 -0.238 0.000 1.158 275 A CA 0.851 52.755 52.037 -0.221 0.000 0.761 275 A CB -0.252 18.686 19.000 -0.104 0.000 0.801 275 A HN 0.533 nan 8.150 nan 0.000 0.473 276 D N -1.224 119.032 120.400 -0.240 0.000 2.216 276 D HA -0.025 4.615 4.640 0.000 0.000 0.208 276 D C 1.130 177.350 176.300 -0.133 0.000 0.960 276 D CA 1.335 55.253 54.000 -0.137 0.000 0.861 276 D CB -0.013 40.784 40.800 -0.006 0.000 0.985 276 D HN 0.792 nan 8.370 nan 0.000 0.493 277 Y N -0.591 119.628 120.300 -0.135 0.000 2.481 277 Y HA 0.450 5.000 4.550 0.000 0.000 0.247 277 Y C 0.143 175.850 175.900 -0.321 0.000 1.151 277 Y CA -0.645 57.333 58.100 -0.203 0.000 1.238 277 Y CB 0.028 38.458 38.460 -0.049 0.000 1.179 277 Y HN -0.312 nan 8.280 nan 0.000 0.524 278 V N 1.856 121.461 119.914 -0.515 0.000 2.513 278 V HA 0.408 4.528 4.120 0.000 0.000 0.299 278 V C -1.125 174.729 176.094 -0.399 0.000 1.035 278 V CA -1.101 60.985 62.300 -0.357 0.000 0.889 278 V CB 1.011 32.655 31.823 -0.297 0.000 0.988 278 V HN 0.187 nan 8.190 nan 0.000 0.440 279 F N 4.981 124.873 119.950 -0.096 0.000 2.515 279 F HA 0.333 4.860 4.527 0.000 0.000 0.353 279 F C 0.958 176.687 175.800 -0.119 0.000 1.213 279 F CA -0.124 57.820 58.000 -0.093 0.000 1.194 279 F CB 0.694 39.656 39.000 -0.063 0.000 1.488 279 F HN 0.515 nan 8.300 nan 0.000 0.619 280 Q N 1.936 121.690 119.800 -0.076 0.000 3.107 280 Q HA -0.026 4.314 4.340 0.000 0.000 0.268 280 Q C 1.470 177.342 176.000 -0.214 0.000 1.382 280 Q CA 0.235 55.911 55.803 -0.211 0.000 0.927 280 Q CB -0.178 28.374 28.738 -0.309 0.000 1.755 280 Q HN 0.462 nan 8.270 nan 0.000 0.545 281 E N -0.216 119.920 120.200 -0.106 0.000 2.085 281 E HA -0.106 4.244 4.350 0.000 0.000 0.194 281 E C -0.016 176.495 176.600 -0.148 0.000 0.994 281 E CA 1.301 57.650 56.400 -0.085 0.000 0.801 281 E CB 0.288 29.963 29.700 -0.040 0.000 0.743 281 E HN 0.624 nan 8.360 nan 0.000 0.453 282 S N -2.811 112.760 115.700 -0.216 0.000 2.752 282 S HA 0.374 4.845 4.470 0.000 0.000 0.284 282 S C -0.511 173.874 174.600 -0.359 0.000 1.189 282 S CA -0.793 57.277 58.200 -0.218 0.000 0.835 282 S CB 0.217 63.377 63.200 -0.067 0.000 1.192 282 S HN 0.038 nan 8.310 nan 0.000 0.506 283 Y N 0.507 120.813 120.300 0.009 0.000 2.588 283 Y HA 0.508 5.059 4.550 0.000 0.000 0.247 283 Y C 1.487 177.393 175.900 0.009 0.000 1.157 283 Y CA -0.282 57.822 58.100 0.007 0.000 1.215 283 Y CB 0.416 38.877 38.460 0.001 0.000 1.245 283 Y HN 0.740 nan 8.280 nan 0.000 0.534 284 S N -0.496 115.271 115.700 0.112 0.000 2.592 284 S HA 0.019 4.489 4.470 0.000 0.000 0.256 284 S C 1.460 176.102 174.600 0.069 0.000 1.369 284 S CA 0.569 58.815 58.200 0.077 0.000 0.984 284 S CB 0.748 63.975 63.200 0.046 0.000 0.919 284 S HN 0.323 nan 8.310 nan 0.000 0.576 285 S N 1.255 116.987 115.700 0.054 0.000 2.506 285 S HA 0.154 4.624 4.470 0.000 0.000 0.219 285 S C 1.593 176.216 174.600 0.038 0.000 1.031 285 S CA -0.213 58.016 58.200 0.048 0.000 0.911 285 S CB 0.028 63.253 63.200 0.042 0.000 0.812 285 S HN 0.663 nan 8.310 nan 0.000 0.497 286 K N 1.758 122.178 120.400 0.033 0.000 2.031 286 K HA 0.082 4.402 4.320 0.000 0.000 0.205 286 K C 0.367 176.983 176.600 0.026 0.000 1.049 286 K CA 0.756 57.059 56.287 0.027 0.000 0.939 286 K CB -0.014 32.499 32.500 0.023 0.000 0.717 286 K HN 0.203 nan 8.250 nan 0.000 0.438 287 K N 1.481 121.895 120.400 0.025 0.000 2.202 287 K HA 0.232 4.552 4.320 0.000 0.000 0.264 287 K C -0.184 176.432 176.600 0.027 0.000 1.010 287 K CA -0.207 56.093 56.287 0.021 0.000 0.940 287 K CB 0.797 33.304 32.500 0.012 0.000 0.983 287 K HN -0.022 nan 8.250 nan 0.000 0.475 288 L N 1.617 122.857 121.223 0.030 0.000 2.343 288 L HA 0.350 4.690 4.340 0.000 0.000 0.275 288 L C -0.545 176.350 176.870 0.043 0.000 1.056 288 L CA -0.911 53.955 54.840 0.042 0.000 0.804 288 L CB 1.549 43.638 42.059 0.050 0.000 1.203 288 L HN 0.656 nan 8.230 nan 0.000 0.440 289 c N 0.960 119.594 118.600 0.056 0.000 2.417 289 c HA 0.510 5.080 4.570 0.000 0.000 0.324 289 c C 0.591 174.755 174.090 0.122 0.000 1.240 289 c CA -0.492 55.877 56.329 0.067 0.000 1.632 289 c CB 1.644 44.169 42.510 0.026 0.000 2.241 289 c HN 0.741 nan 8.230 nan 0.000 0.499 290 T N 3.713 118.372 114.554 0.175 0.000 2.882 290 T HA 0.461 4.811 4.350 0.000 0.000 0.287 290 T C -0.269 174.634 174.700 0.339 0.000 1.014 290 T CA -0.193 62.059 62.100 0.254 0.000 1.049 290 T CB 0.415 69.417 68.868 0.223 0.000 1.001 290 T HN 0.393 nan 8.240 nan 0.000 0.525 291 L N 1.689 123.085 121.223 0.287 0.000 2.307 291 L HA 0.492 4.832 4.340 0.000 0.000 0.284 291 L C 1.009 177.871 176.870 -0.014 0.000 1.023 291 L CA -1.112 53.838 54.840 0.184 0.000 0.810 291 L CB 1.285 43.481 42.059 0.228 0.000 1.231 291 L HN 0.755 nan 8.230 nan 0.000 0.423 292 A N 5.529 128.149 122.820 -0.333 0.000 2.190 292 A HA 0.324 4.644 4.320 0.000 0.000 0.226 292 A C 0.324 177.592 177.584 -0.526 0.000 1.402 292 A CA 0.472 51.988 52.037 -0.869 0.000 1.288 292 A CB -1.043 17.529 19.000 -0.713 0.000 0.833 292 A HN 0.584 nan 8.150 nan 0.000 0.564 293 I N -0.739 119.741 120.570 -0.150 0.000 2.769 293 I HA 0.457 4.627 4.170 0.000 0.000 0.298 293 I C -0.261 176.098 176.117 0.403 0.000 1.128 293 I CA -0.877 60.530 61.300 0.178 0.000 1.031 293 I CB 2.359 40.440 38.000 0.135 0.000 1.235 293 I HN 0.641 nan 8.210 nan 0.000 0.423 294 H N 2.404 121.674 119.070 0.333 0.000 2.960 294 H HA 0.804 5.360 4.556 0.000 0.000 0.323 294 H C -1.539 173.875 175.328 0.142 0.000 1.326 294 H CA -1.271 54.958 56.048 0.302 0.000 1.124 294 H CB 1.757 31.739 29.762 0.367 0.000 1.853 294 H HN 0.655 nan 8.280 nan 0.000 0.536 295 A N 1.817 124.709 122.820 0.120 0.000 2.309 295 A HA 0.479 4.799 4.320 0.000 0.000 0.290 295 A C -0.451 176.964 177.584 -0.282 0.000 1.206 295 A CA -0.505 51.487 52.037 -0.074 0.000 0.850 295 A CB 0.145 19.138 19.000 -0.011 0.000 1.118 295 A HN 0.582 nan 8.150 nan 0.000 0.523 296 M N 3.232 122.701 119.600 -0.219 0.000 2.022 296 M HA 0.314 4.794 4.480 0.000 0.000 0.298 296 M C -1.561 174.660 176.300 -0.131 0.000 0.909 296 M CA -0.469 54.709 55.300 -0.204 0.000 0.914 296 M CB 1.232 33.795 32.600 -0.063 0.000 1.486 296 M HN 0.527 nan 8.290 nan 0.000 0.415 297 D N 5.739 126.066 120.400 -0.121 0.000 2.508 297 D HA 0.226 4.866 4.640 0.000 0.000 0.224 297 D C -0.107 176.159 176.300 -0.057 0.000 1.171 297 D CA 0.343 54.290 54.000 -0.088 0.000 1.006 297 D CB 0.119 40.872 40.800 -0.079 0.000 1.073 297 D HN 0.612 nan 8.370 nan 0.000 0.513 298 I N 4.203 124.753 120.570 -0.033 0.000 2.471 298 I HA 0.079 4.249 4.170 0.000 0.000 0.286 298 I C -1.775 174.347 176.117 0.009 0.000 1.079 298 I CA -1.535 59.767 61.300 0.003 0.000 1.398 298 I CB 1.006 39.028 38.000 0.037 0.000 1.403 298 I HN -0.036 nan 8.210 nan 0.000 0.530 299 P HA 0.264 nan 4.420 nan 0.000 0.275 299 P C -2.594 174.724 177.300 0.029 0.000 1.228 299 P CA -1.533 61.576 63.100 0.016 0.000 0.786 299 P CB 0.219 31.927 31.700 0.014 0.000 0.927 300 P HA -0.024 nan 4.420 nan 0.000 0.271 300 P C -1.219 176.101 177.300 0.034 0.000 1.233 300 P CA -0.427 62.691 63.100 0.029 0.000 0.795 300 P CB -0.726 30.987 31.700 0.022 0.000 0.936 301 P HA -0.135 nan 4.420 nan 0.000 0.218 301 P C 1.183 178.503 177.300 0.034 0.000 1.152 301 P CA 1.685 64.801 63.100 0.027 0.000 0.826 301 P CB -0.605 31.107 31.700 0.020 0.000 0.790 302 T N -2.386 112.194 114.554 0.044 0.000 2.759 302 T HA -0.008 4.342 4.350 0.000 0.000 0.269 302 T C 1.375 176.112 174.700 0.062 0.000 1.042 302 T CA 1.061 63.195 62.100 0.057 0.000 1.140 302 T CB -1.220 67.694 68.868 0.076 0.000 0.864 302 T HN 0.166 nan 8.240 nan 0.000 0.455 303 G N 1.934 110.766 108.800 0.054 0.000 2.462 303 G HA2 0.589 4.549 3.960 0.000 0.000 0.319 303 G HA3 0.589 4.549 3.960 0.000 0.000 0.319 303 G C -3.025 171.896 174.900 0.036 0.000 1.171 303 G CA -2.002 43.126 45.100 0.047 0.000 0.920 303 G HN 0.119 nan 8.290 nan 0.000 0.499 304 P HA 0.323 nan 4.420 nan 0.000 0.269 304 P C -0.208 177.128 177.300 0.060 0.000 1.209 304 P CA 0.248 63.362 63.100 0.025 0.000 0.776 304 P CB 1.313 33.021 31.700 0.013 0.000 0.876 305 T N 1.598 116.190 114.554 0.063 0.000 3.289 305 T HA 0.322 4.672 4.350 0.000 0.000 0.370 305 T C -1.512 173.284 174.700 0.159 0.000 1.546 305 T CA -0.619 61.568 62.100 0.145 0.000 1.144 305 T CB -0.023 68.925 68.868 0.134 0.000 1.379 305 T HN 0.081 nan 8.240 nan 0.000 0.478 306 W N 2.613 123.940 121.300 0.044 0.000 2.034 306 W HA 0.614 5.274 4.660 0.000 0.000 0.357 306 W C 0.584 177.117 176.519 0.024 0.000 1.326 306 W CA 0.241 57.612 57.345 0.043 0.000 1.318 306 W CB 0.482 29.963 29.460 0.036 0.000 1.193 306 W HN 0.916 nan 8.180 nan 0.000 0.620 307 A N 1.983 124.966 122.820 0.273 0.000 2.375 307 A HA 0.664 4.984 4.320 0.000 0.000 0.295 307 A C -1.562 176.077 177.584 0.091 0.000 1.066 307 A CA -0.815 51.321 52.037 0.165 0.000 0.722 307 A CB 0.549 19.652 19.000 0.171 0.000 1.206 307 A HN 0.563 nan 8.150 nan 0.000 0.435 308 L N 3.672 124.876 121.223 -0.032 0.000 2.259 308 L HA 0.550 4.890 4.340 0.000 0.000 0.288 308 L C 0.997 177.914 176.870 0.078 0.000 1.051 308 L CA -0.300 54.441 54.840 -0.165 0.000 0.824 308 L CB 1.009 42.696 42.059 -0.619 0.000 1.206 308 L HN 0.864 nan 8.230 nan 0.000 0.429 309 G N 1.213 110.105 108.800 0.153 0.000 2.736 309 G HA2 0.466 4.426 3.960 0.000 0.000 0.229 309 G HA3 0.466 4.426 3.960 0.000 0.000 0.229 309 G C 0.995 176.050 174.900 0.259 0.000 1.380 309 G CA 0.184 45.409 45.100 0.208 0.000 1.040 309 G HN 0.598 nan 8.290 nan 0.000 0.568 310 A N -1.003 122.014 122.820 0.330 0.000 1.940 310 A HA -0.136 4.184 4.320 0.000 0.000 0.221 310 A C 2.442 180.185 177.584 0.264 0.000 1.190 310 A CA 3.045 55.312 52.037 0.384 0.000 0.647 310 A CB -1.411 17.839 19.000 0.418 0.000 0.821 310 A HN 0.578 nan 8.150 nan 0.000 0.457 311 T N -1.070 113.641 114.554 0.262 0.000 2.665 311 T HA -0.193 4.157 4.350 0.000 0.000 0.268 311 T C 1.620 176.417 174.700 0.161 0.000 1.035 311 T CA 1.745 63.946 62.100 0.167 0.000 1.151 311 T CB -0.412 68.545 68.868 0.147 0.000 0.862 311 T HN 0.474 nan 8.240 nan 0.000 0.438 312 F N 1.320 121.286 119.950 0.027 0.000 2.084 312 F HA 0.071 4.598 4.527 0.000 0.000 0.296 312 F C 2.090 177.910 175.800 0.034 0.000 1.111 312 F CA 0.626 58.624 58.000 -0.004 0.000 1.224 312 F CB -0.553 38.353 39.000 -0.156 0.000 0.991 312 F HN 0.051 nan 8.300 nan 0.000 0.471 313 I N 0.138 120.751 120.570 0.072 0.000 2.248 313 I HA -0.361 3.810 4.170 0.000 0.000 0.248 313 I C 2.570 178.605 176.117 -0.136 0.000 1.107 313 I CA 1.348 62.605 61.300 -0.072 0.000 1.373 313 I CB -0.497 37.377 38.000 -0.210 0.000 1.055 313 I HN 0.104 nan 8.210 nan 0.000 0.418 314 R N 0.482 120.931 120.500 -0.085 0.000 2.117 314 R HA -0.236 4.104 4.340 0.000 0.000 0.243 314 R C 2.307 178.511 176.300 -0.159 0.000 1.143 314 R CA 1.625 57.665 56.100 -0.101 0.000 0.968 314 R CB -0.230 30.055 30.300 -0.025 0.000 0.863 314 R HN 0.358 nan 8.270 nan 0.000 0.444 315 K N -0.537 119.676 120.400 -0.311 0.000 2.166 315 K HA 0.023 4.343 4.320 0.000 0.000 0.201 315 K C -0.312 175.837 176.600 -0.752 0.000 1.052 315 K CA 0.535 56.473 56.287 -0.581 0.000 0.969 315 K CB 0.407 32.382 32.500 -0.876 0.000 0.761 315 K HN -0.060 nan 8.250 nan 0.000 0.459 316 F N 1.230 121.037 119.950 -0.239 0.000 2.359 316 F HA 0.194 4.721 4.527 0.000 0.000 0.369 316 F C -0.445 175.381 175.800 0.042 0.000 1.084 316 F CA -1.383 56.526 58.000 -0.151 0.000 1.096 316 F CB 0.521 39.242 39.000 -0.464 0.000 1.335 316 F HN -0.064 nan 8.300 nan 0.000 0.457 317 Y N 2.928 123.335 120.300 0.178 0.000 2.895 317 Y HA 0.035 4.585 4.550 0.000 0.000 0.334 317 Y C 0.241 176.276 175.900 0.224 0.000 1.261 317 Y CA 0.426 58.655 58.100 0.216 0.000 1.560 317 Y CB 0.297 38.911 38.460 0.258 0.000 1.253 317 Y HN 0.524 nan 8.280 nan 0.000 0.582 318 T N 7.338 121.887 114.554 -0.009 0.000 2.829 318 T HA 0.288 4.639 4.350 0.000 0.000 0.280 318 T C -1.068 173.433 174.700 -0.331 0.000 0.999 318 T CA -0.905 61.118 62.100 -0.128 0.000 0.983 318 T CB 1.330 70.051 68.868 -0.245 0.000 0.968 318 T HN 0.648 nan 8.240 nan 0.000 0.446 319 E N 2.152 121.978 120.200 -0.622 0.000 2.199 319 E HA 0.452 4.802 4.350 0.000 0.000 0.265 319 E C -1.443 174.513 176.600 -1.073 0.000 0.882 319 E CA -0.734 55.259 56.400 -0.679 0.000 0.759 319 E CB 0.837 30.070 29.700 -0.778 0.000 1.148 319 E HN 0.436 nan 8.360 nan 0.000 0.412 320 F N 3.071 122.455 119.950 -0.943 0.000 2.361 320 F HA 0.225 4.752 4.527 0.000 0.000 0.364 320 F C 0.262 175.541 175.800 -0.867 0.000 1.117 320 F CA -0.845 56.305 58.000 -1.416 0.000 1.071 320 F CB 1.073 38.391 39.000 -2.805 0.000 1.188 320 F HN 0.294 nan 8.300 nan 0.000 0.464 321 D N 3.663 123.986 120.400 -0.129 0.000 2.373 321 D HA 0.228 4.868 4.640 0.000 0.000 0.227 321 D C 1.035 177.553 176.300 0.362 0.000 1.091 321 D CA -0.217 53.828 54.000 0.076 0.000 0.840 321 D CB 0.892 41.702 40.800 0.015 0.000 1.060 321 D HN 0.367 nan 8.370 nan 0.000 0.502 322 R N 3.024 123.746 120.500 0.371 0.000 2.055 322 R HA -0.010 4.330 4.340 0.000 0.000 0.226 322 R C 1.990 178.435 176.300 0.242 0.000 1.135 322 R CA 0.405 56.745 56.100 0.399 0.000 0.959 322 R CB -0.426 30.134 30.300 0.434 0.000 0.854 322 R HN 0.490 nan 8.270 nan 0.000 0.431 323 R N 1.058 121.666 120.500 0.180 0.000 2.154 323 R HA -0.131 4.209 4.340 0.000 0.000 0.248 323 R C 0.633 176.972 176.300 0.064 0.000 1.155 323 R CA 1.932 58.096 56.100 0.106 0.000 0.979 323 R CB -0.103 30.241 30.300 0.073 0.000 0.869 323 R HN 0.355 nan 8.270 nan 0.000 0.452 324 N N -0.123 118.610 118.700 0.055 0.000 2.187 324 N HA 0.076 4.816 4.740 0.000 0.000 0.212 324 N C -0.768 174.762 175.510 0.034 0.000 1.152 324 N CA -0.235 52.822 53.050 0.011 0.000 0.872 324 N CB 0.586 39.037 38.487 -0.061 0.000 1.025 324 N HN 0.128 nan 8.380 nan 0.000 0.514 325 N N 1.515 120.267 118.700 0.088 0.000 2.714 325 N HA -0.177 4.563 4.740 0.000 0.000 0.252 325 N C -0.911 174.659 175.510 0.101 0.000 1.014 325 N CA 1.137 54.228 53.050 0.068 0.000 0.735 325 N CB -0.711 37.753 38.487 -0.038 0.000 0.924 325 N HN 0.529 nan 8.380 nan 0.000 0.540 326 R N -0.937 119.673 120.500 0.183 0.000 2.855 326 R HA 0.817 5.157 4.340 0.000 0.000 0.266 326 R C -0.523 175.891 176.300 0.189 0.000 1.034 326 R CA -0.755 55.446 56.100 0.168 0.000 0.944 326 R CB 1.234 31.594 30.300 0.100 0.000 1.219 326 R HN 0.053 nan 8.270 nan 0.000 0.474 327 I N 0.564 121.151 120.570 0.028 0.000 2.498 327 I HA 0.550 4.720 4.170 0.000 0.000 0.290 327 I C -0.089 175.709 176.117 -0.533 0.000 1.032 327 I CA -0.915 60.154 61.300 -0.384 0.000 1.073 327 I CB 2.423 40.060 38.000 -0.605 0.000 1.251 327 I HN 0.875 nan 8.210 nan 0.000 0.426 328 G N 5.142 113.469 108.800 -0.788 0.000 2.410 328 G HA2 0.732 4.692 3.960 0.000 0.000 0.330 328 G HA3 0.732 4.692 3.960 0.000 0.000 0.330 328 G C -1.316 173.187 174.900 -0.662 0.000 1.142 328 G CA -0.284 44.211 45.100 -1.008 0.000 0.902 328 G HN 0.412 nan 8.290 nan 0.000 0.491 329 F N 0.261 120.208 119.950 -0.005 0.000 2.561 329 F HA 0.651 5.178 4.527 0.000 0.000 0.313 329 F C 0.294 176.129 175.800 0.057 0.000 1.126 329 F CA -0.666 57.369 58.000 0.058 0.000 0.918 329 F CB 2.828 41.741 39.000 -0.145 0.000 1.199 329 F HN 0.731 nan 8.300 nan 0.000 0.444 330 A N 3.167 126.070 122.820 0.137 0.000 2.539 330 A HA 0.619 4.939 4.320 0.000 0.000 0.296 330 A C -1.367 176.322 177.584 0.174 0.000 1.073 330 A CA -0.783 51.145 52.037 -0.181 0.000 0.700 330 A CB 1.535 19.794 19.000 -1.235 0.000 1.296 330 A HN 0.824 nan 8.150 nan 0.000 0.405 331 L N 2.130 123.469 121.223 0.193 0.000 2.700 331 L HA 0.176 4.516 4.340 0.000 0.000 0.272 331 L C 1.114 178.068 176.870 0.141 0.000 1.176 331 L CA -0.121 54.826 54.840 0.179 0.000 0.961 331 L CB 0.234 42.354 42.059 0.101 0.000 1.249 331 L HN 0.921 nan 8.230 nan 0.000 0.487 332 A N 7.031 129.936 122.820 0.142 0.000 2.531 332 A HA 0.246 4.566 4.320 0.000 0.000 0.236 332 A C 0.272 177.970 177.584 0.191 0.000 1.062 332 A CA 0.150 52.356 52.037 0.282 0.000 0.760 332 A CB 0.359 19.510 19.000 0.252 0.000 0.995 332 A HN 0.880 nan 8.150 nan 0.000 0.501 333 R N 0.000 120.636 120.500 0.226 0.000 2.786 333 R HA 0.000 4.340 4.340 0.000 0.000 0.208 333 R CA 0.000 56.160 56.100 0.099 0.000 0.921 333 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535