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 1oxt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVRIIVKNVS KVFKKGKVVA LDNVNINIEN GERFGILGPS GAGKTTFMRI DATA SEQUENCE IAGLDVPSTG ELYFDDRLVA SNGKLIVPPE DRKIGMVFQT WALYPNLTAF DATA SEQUENCE ENIAFPLTNM KMSKEEIRKR VEEVAKILDI HHVLNHFPRE LSGGQQQRVA DATA SEQUENCE LARALVKDPS LLLLDEPFSN LDARMRDSAR ALVKEVQSRL GVTLLVVSHD DATA SEQUENCE PADIFAIADR VGVLVKGKLV QVGKPEDLYD NPVSIQVASL IGEINELEGK DATA SEQUENCE VTNEGVVIGS LRFPVSVSSD RAIIGIRPED VKLSKDVIKD DSWILVGKGK DATA SEQUENCE VKVIGYQGGL FRITITPLDS EEEIFTYSDH PIHSGEEVLV YVRKDKIKVF DATA SEQUENCE EK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 1.251 121.144 119.914 -0.035 0.000 2.891 2 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 2 V C -1.645 174.372 176.094 -0.129 0.000 1.171 2 V CA -0.470 61.790 62.300 -0.067 0.000 0.943 2 V CB 2.887 34.667 31.823 -0.072 0.000 1.037 2 V HN 0.352 nan 8.190 nan 0.000 0.427 3 R N 5.329 125.757 120.500 -0.120 0.000 2.368 3 R HA 0.705 5.045 4.340 -0.000 0.000 0.302 3 R C -1.125 175.049 176.300 -0.211 0.000 1.002 3 R CA -0.511 55.510 56.100 -0.131 0.000 0.929 3 R CB 1.218 31.476 30.300 -0.071 0.000 1.073 3 R HN 0.750 nan 8.270 nan 0.000 0.464 4 I N 6.236 126.663 120.570 -0.238 0.000 2.382 4 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 4 I C -0.324 175.724 176.117 -0.114 0.000 1.002 4 I CA -0.572 60.558 61.300 -0.282 0.000 1.135 4 I CB 1.770 39.535 38.000 -0.392 0.000 1.288 4 I HN 0.497 nan 8.210 nan 0.000 0.448 5 I N 7.056 127.632 120.570 0.011 0.000 2.328 5 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 5 I C -0.382 175.817 176.117 0.136 0.000 1.012 5 I CA -0.736 60.600 61.300 0.060 0.000 1.195 5 I CB 1.613 39.648 38.000 0.058 0.000 1.350 5 I HN 0.209 nan 8.210 nan 0.000 0.464 6 V N 7.164 127.130 119.914 0.087 0.000 2.334 6 V HA 0.288 4.408 4.120 -0.000 0.000 0.267 6 V C 0.268 176.430 176.094 0.114 0.000 1.040 6 V CA -0.550 61.823 62.300 0.122 0.000 0.866 6 V CB 0.961 32.884 31.823 0.167 0.000 1.019 6 V HN 0.493 nan 8.190 nan 0.000 0.468 7 K N 4.541 125.022 120.400 0.136 0.000 2.367 7 K HA 0.326 4.646 4.320 -0.000 0.000 0.263 7 K C 0.331 176.985 176.600 0.090 0.000 1.000 7 K CA -0.321 56.036 56.287 0.116 0.000 0.891 7 K CB 0.583 33.185 32.500 0.170 0.000 1.117 7 K HN 0.711 nan 8.250 nan 0.000 0.443 8 N N 1.418 120.159 118.700 0.068 0.000 2.716 8 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 8 N C -0.434 175.108 175.510 0.052 0.000 1.033 8 N CA 0.521 53.603 53.050 0.053 0.000 0.727 8 N CB -1.168 37.346 38.487 0.044 0.000 0.950 8 N HN 0.207 nan 8.380 nan 0.000 0.541 9 V N 0.698 120.654 119.914 0.070 0.000 2.455 9 V HA 0.233 4.353 4.120 -0.000 0.000 0.273 9 V C 0.775 176.903 176.094 0.057 0.000 1.045 9 V CA 0.128 62.469 62.300 0.067 0.000 0.976 9 V CB 1.572 33.457 31.823 0.103 0.000 0.993 9 V HN 0.259 nan 8.190 nan 0.000 0.475 10 S N 4.075 119.790 115.700 0.025 0.000 2.599 10 S HA 0.804 5.274 4.470 -0.000 0.000 0.294 10 S C -0.741 173.841 174.600 -0.031 0.000 1.094 10 S CA -0.894 57.310 58.200 0.007 0.000 0.931 10 S CB 2.074 65.271 63.200 -0.005 0.000 1.093 10 S HN 0.685 nan 8.310 nan 0.000 0.488 11 K N 1.721 122.085 120.400 -0.059 0.000 2.565 11 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 11 K C -1.264 175.189 176.600 -0.244 0.000 0.958 11 K CA -0.658 55.525 56.287 -0.173 0.000 0.806 11 K CB 1.104 33.511 32.500 -0.154 0.000 1.194 11 K HN 0.505 nan 8.250 nan 0.000 0.434 12 V N 0.735 120.445 119.914 -0.341 0.000 2.769 12 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 12 V C -0.799 174.984 176.094 -0.519 0.000 1.058 12 V CA -0.624 61.510 62.300 -0.278 0.000 0.952 12 V CB 1.183 32.930 31.823 -0.127 0.000 1.019 12 V HN 0.628 nan 8.190 nan 0.000 0.445 13 F N 0.374 120.330 119.950 0.010 0.000 2.664 13 F HA 0.715 5.242 4.527 0.000 0.000 0.329 13 F C 0.394 176.197 175.800 0.006 0.000 1.090 13 F CA -1.143 56.862 58.000 0.008 0.000 0.978 13 F CB 1.606 40.610 39.000 0.008 0.000 1.378 13 F HN 0.529 nan 8.300 nan 0.000 0.495 14 K N 1.167 121.707 120.400 0.233 0.000 3.150 14 K HA -0.253 4.067 4.320 -0.000 0.000 0.267 14 K C -0.198 176.446 176.600 0.075 0.000 1.028 14 K CA 0.926 57.285 56.287 0.120 0.000 0.753 14 K CB -1.577 30.982 32.500 0.098 0.000 1.288 14 K HN 0.828 nan 8.250 nan 0.000 0.473 15 K N -1.919 118.518 120.400 0.062 0.000 3.088 15 K HA -0.286 4.034 4.320 -0.000 0.000 0.273 15 K C 0.841 177.452 176.600 0.019 0.000 1.111 15 K CA 1.053 57.358 56.287 0.031 0.000 0.803 15 K CB -1.672 30.844 32.500 0.027 0.000 1.226 15 K HN 0.940 nan 8.250 nan 0.000 0.485 16 G N -0.058 108.753 108.800 0.019 0.000 2.195 16 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.224 16 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.224 16 G C 0.652 175.565 174.900 0.022 0.000 0.990 16 G CA 0.683 45.787 45.100 0.007 0.000 0.639 16 G HN 0.352 nan 8.290 nan 0.000 0.514 17 K N 0.105 120.527 120.400 0.037 0.000 2.097 17 K HA 0.282 4.602 4.320 -0.000 0.000 0.205 17 K C 0.732 177.361 176.600 0.049 0.000 1.050 17 K CA 1.403 57.712 56.287 0.037 0.000 0.938 17 K CB 0.024 32.546 32.500 0.037 0.000 0.718 17 K HN 0.258 nan 8.250 nan 0.000 0.442 18 V N 2.134 122.094 119.914 0.077 0.000 2.370 18 V HA 0.194 4.314 4.120 -0.000 0.000 0.283 18 V C -0.746 175.409 176.094 0.101 0.000 1.023 18 V CA -0.822 61.538 62.300 0.101 0.000 0.857 18 V CB 1.683 33.596 31.823 0.149 0.000 0.985 18 V HN -0.099 nan 8.190 nan 0.000 0.443 19 V N 5.393 125.351 119.914 0.074 0.000 2.288 19 V HA 0.343 4.463 4.120 -0.000 0.000 0.266 19 V C 1.084 177.228 176.094 0.083 0.000 1.048 19 V CA 0.298 62.629 62.300 0.051 0.000 0.842 19 V CB 0.765 32.605 31.823 0.028 0.000 1.064 19 V HN 1.006 nan 8.190 nan 0.000 0.472 20 A N 5.648 128.543 122.820 0.125 0.000 1.970 20 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 20 A C 0.739 178.391 177.584 0.114 0.000 1.170 20 A CA 1.026 53.168 52.037 0.174 0.000 0.645 20 A CB 0.078 19.294 19.000 0.361 0.000 0.816 20 A HN 0.607 nan 8.150 nan 0.000 0.447 21 L N -0.542 120.727 121.223 0.075 0.000 2.431 21 L HA 0.425 4.765 4.340 -0.000 0.000 0.266 21 L C -1.681 175.213 176.870 0.041 0.000 0.978 21 L CA -0.735 54.146 54.840 0.069 0.000 0.822 21 L CB 2.361 44.485 42.059 0.108 0.000 1.310 21 L HN 0.005 nan 8.230 nan 0.000 0.409 22 D N 3.002 123.423 120.400 0.035 0.000 2.440 22 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 22 D C -0.268 176.046 176.300 0.024 0.000 1.180 22 D CA -0.273 53.741 54.000 0.024 0.000 0.894 22 D CB 0.795 41.606 40.800 0.018 0.000 1.111 22 D HN 0.535 nan 8.370 nan 0.000 0.544 23 N N 2.196 120.912 118.700 0.027 0.000 2.714 23 N HA -0.175 4.565 4.740 -0.000 0.000 0.253 23 N C -1.076 174.455 175.510 0.035 0.000 1.024 23 N CA 0.379 53.446 53.050 0.029 0.000 0.726 23 N CB -0.716 37.783 38.487 0.021 0.000 0.908 23 N HN 0.160 nan 8.380 nan 0.000 0.542 24 V N 1.279 121.224 119.914 0.052 0.000 2.470 24 V HA 0.191 4.311 4.120 -0.000 0.000 0.276 24 V C 0.546 176.680 176.094 0.066 0.000 1.040 24 V CA -0.246 62.086 62.300 0.054 0.000 1.008 24 V CB 1.017 32.890 31.823 0.084 0.000 0.990 24 V HN 0.319 nan 8.190 nan 0.000 0.477 25 N N 6.365 125.091 118.700 0.042 0.000 2.483 25 N HA 0.628 5.368 4.740 -0.000 0.000 0.267 25 N C -1.029 174.495 175.510 0.024 0.000 0.998 25 N CA -0.258 52.816 53.050 0.041 0.000 0.918 25 N CB 2.289 40.795 38.487 0.031 0.000 1.215 25 N HN 0.520 nan 8.380 nan 0.000 0.500 26 I N 1.174 121.753 120.570 0.016 0.000 2.656 26 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 26 I C -0.715 175.358 176.117 -0.073 0.000 1.144 26 I CA -0.751 60.520 61.300 -0.048 0.000 1.038 26 I CB 2.392 40.315 38.000 -0.129 0.000 1.244 26 I HN 0.210 nan 8.210 nan 0.000 0.420 27 N N 6.147 124.789 118.700 -0.097 0.000 2.518 27 N HA 0.556 5.296 4.740 -0.000 0.000 0.254 27 N C -1.082 174.334 175.510 -0.156 0.000 0.979 27 N CA -0.506 52.485 53.050 -0.098 0.000 0.930 27 N CB 1.747 40.201 38.487 -0.054 0.000 1.152 27 N HN 0.402 nan 8.380 nan 0.000 0.505 28 I N 2.008 122.451 120.570 -0.212 0.000 2.315 28 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 28 I C 0.389 176.436 176.117 -0.116 0.000 1.006 28 I CA -0.658 60.506 61.300 -0.227 0.000 1.265 28 I CB 0.780 38.585 38.000 -0.326 0.000 1.387 28 I HN 0.318 nan 8.210 nan 0.000 0.475 29 E N 4.585 124.756 120.200 -0.048 0.000 2.374 29 E HA 0.126 4.476 4.350 -0.000 0.000 0.260 29 E C -0.403 176.179 176.600 -0.029 0.000 1.101 29 E CA -0.479 55.903 56.400 -0.029 0.000 0.907 29 E CB 0.476 30.177 29.700 0.000 0.000 1.014 29 E HN 0.378 nan 8.360 nan 0.000 0.427 30 N N 0.186 118.868 118.700 -0.030 0.000 2.359 30 N HA 0.055 4.795 4.740 -0.000 0.000 0.261 30 N C 0.938 176.444 175.510 -0.006 0.000 1.267 30 N CA 1.588 54.623 53.050 -0.024 0.000 0.864 30 N CB 0.154 38.631 38.487 -0.016 0.000 1.063 30 N HN 0.697 nan 8.380 nan 0.000 0.474 31 G N 1.337 110.136 108.800 -0.003 0.000 2.168 31 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 31 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 31 G C 0.143 175.059 174.900 0.027 0.000 0.977 31 G CA 0.493 45.600 45.100 0.013 0.000 0.659 31 G HN 0.690 nan 8.290 nan 0.000 0.533 32 E N 0.105 120.326 120.200 0.035 0.000 2.366 32 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 32 E C 0.453 177.110 176.600 0.095 0.000 1.051 32 E CA -0.757 55.684 56.400 0.068 0.000 0.884 32 E CB 0.342 30.099 29.700 0.094 0.000 1.006 32 E HN 0.341 nan 8.360 nan 0.000 0.417 33 R N 3.846 124.402 120.500 0.094 0.000 2.230 33 R HA 0.225 4.565 4.340 -0.000 0.000 0.337 33 R C -1.086 175.290 176.300 0.127 0.000 1.063 33 R CA -0.312 55.846 56.100 0.096 0.000 0.935 33 R CB 0.368 30.699 30.300 0.052 0.000 1.121 33 R HN 0.363 nan 8.270 nan 0.000 0.486 34 F N 1.237 121.197 119.950 0.016 0.000 2.443 34 F HA 0.608 5.135 4.527 -0.000 0.000 0.335 34 F C 0.343 176.155 175.800 0.020 0.000 1.104 34 F CA -0.337 57.671 58.000 0.014 0.000 1.013 34 F CB 1.711 40.728 39.000 0.027 0.000 1.136 34 F HN 0.454 nan 8.300 nan 0.000 0.470 35 G N 6.044 114.631 108.800 -0.355 0.000 2.482 35 G HA2 0.610 4.570 3.960 -0.000 0.000 0.317 35 G HA3 0.610 4.570 3.960 -0.000 0.000 0.317 35 G C -1.678 173.101 174.900 -0.202 0.000 1.241 35 G CA -0.649 44.353 45.100 -0.164 0.000 0.967 35 G HN 0.492 nan 8.290 nan 0.000 0.482 36 I N 1.662 122.219 120.570 -0.021 0.000 2.406 36 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 36 I C -0.844 175.246 176.117 -0.045 0.000 0.999 36 I CA -0.625 60.654 61.300 -0.035 0.000 1.124 36 I CB 1.513 39.517 38.000 0.006 0.000 1.289 36 I HN 0.285 nan 8.210 nan 0.000 0.441 37 L N 6.133 127.315 121.223 -0.069 0.000 2.346 37 L HA 0.973 5.313 4.340 -0.000 0.000 0.274 37 L C -0.234 176.625 176.870 -0.018 0.000 1.007 37 L CA 0.229 55.047 54.840 -0.038 0.000 0.818 37 L CB 1.935 43.958 42.059 -0.059 0.000 1.284 37 L HN 0.723 nan 8.230 nan 0.000 0.424 38 G N 3.677 112.488 108.800 0.018 0.000 2.411 38 G HA2 0.451 4.411 3.960 -0.000 0.000 0.295 38 G HA3 0.451 4.411 3.960 -0.000 0.000 0.295 38 G C -3.379 171.554 174.900 0.055 0.000 1.542 38 G CA -0.696 44.417 45.100 0.021 0.000 0.814 38 G HN 0.492 nan 8.290 nan 0.000 0.557 39 P HA 0.363 nan 4.420 nan 0.000 0.275 39 P C 0.380 177.691 177.300 0.019 0.000 1.266 39 P CA -0.249 62.876 63.100 0.043 0.000 0.793 39 P CB 1.027 32.740 31.700 0.021 0.000 1.074 40 S N -0.857 114.834 115.700 -0.014 0.000 2.549 40 S HA 0.346 4.816 4.470 -0.000 0.000 0.286 40 S C 1.405 175.993 174.600 -0.019 0.000 1.314 40 S CA 1.150 59.328 58.200 -0.037 0.000 1.062 40 S CB -1.401 61.753 63.200 -0.077 0.000 0.865 40 S HN 0.877 nan 8.310 nan 0.000 0.498 41 G N 2.825 111.616 108.800 -0.015 0.000 2.162 41 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 41 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 41 G C 0.810 175.717 174.900 0.012 0.000 0.976 41 G CA 0.350 45.447 45.100 -0.006 0.000 0.655 41 G HN 1.230 nan 8.290 nan 0.000 0.533 42 A N -0.408 122.421 122.820 0.015 0.000 2.119 42 A HA 0.523 4.843 4.320 -0.000 0.000 0.217 42 A C 2.548 180.153 177.584 0.036 0.000 1.153 42 A CA 2.127 54.176 52.037 0.019 0.000 0.692 42 A CB -0.329 18.677 19.000 0.011 0.000 0.799 42 A HN 2.484 nan 8.150 nan 0.000 0.458 43 G N -1.115 107.717 108.800 0.053 0.000 2.143 43 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.175 43 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.175 43 G C 0.809 175.779 174.900 0.116 0.000 1.004 43 G CA 0.503 45.660 45.100 0.094 0.000 0.671 43 G HN 0.428 nan 8.290 nan 0.000 0.512 44 K N -0.330 120.118 120.400 0.080 0.000 2.002 44 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 44 K C 2.540 179.214 176.600 0.123 0.000 1.048 44 K CA 1.865 58.210 56.287 0.098 0.000 0.930 44 K CB -0.287 32.246 32.500 0.056 0.000 0.714 44 K HN 0.273 nan 8.250 nan 0.000 0.438 45 T N 0.631 115.218 114.554 0.054 0.000 2.821 45 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 45 T C 1.861 176.592 174.700 0.051 0.000 1.046 45 T CA 1.526 63.626 62.100 0.000 0.000 1.139 45 T CB -0.210 68.634 68.868 -0.040 0.000 0.871 45 T HN 0.273 nan 8.240 nan 0.000 0.454 46 T N 1.601 116.226 114.554 0.118 0.000 2.746 46 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 46 T C 1.516 176.313 174.700 0.163 0.000 1.039 46 T CA 1.008 63.209 62.100 0.169 0.000 1.142 46 T CB -0.456 68.562 68.868 0.251 0.000 0.866 46 T HN 0.401 nan 8.240 nan 0.000 0.444 47 F N 1.600 121.582 119.950 0.053 0.000 2.134 47 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 47 F C 2.255 178.082 175.800 0.045 0.000 1.097 47 F CA 1.442 59.471 58.000 0.047 0.000 1.264 47 F CB -0.406 38.622 39.000 0.046 0.000 1.001 47 F HN 0.051 nan 8.300 nan 0.000 0.479 48 M N 0.814 120.448 119.600 0.058 0.000 2.117 48 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 48 M C 2.150 178.416 176.300 -0.057 0.000 1.065 48 M CA 1.771 57.036 55.300 -0.058 0.000 1.114 48 M CB -0.501 32.047 32.600 -0.086 0.000 1.361 48 M HN 0.067 nan 8.290 nan 0.000 0.408 49 R N -0.398 120.095 120.500 -0.012 0.000 2.115 49 R HA 0.006 4.346 4.340 -0.000 0.000 0.230 49 R C 2.201 178.509 176.300 0.015 0.000 1.111 49 R CA 1.594 57.725 56.100 0.052 0.000 0.976 49 R CB -0.535 29.811 30.300 0.077 0.000 0.870 49 R HN 0.442 nan 8.270 nan 0.000 0.445 50 I N 0.589 121.130 120.570 -0.049 0.000 2.252 50 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 50 I C 1.965 178.014 176.117 -0.113 0.000 1.102 50 I CA 0.915 62.164 61.300 -0.084 0.000 1.385 50 I CB -0.146 37.792 38.000 -0.103 0.000 1.064 50 I HN 0.107 nan 8.210 nan 0.000 0.414 51 I N 1.106 121.559 120.570 -0.195 0.000 2.252 51 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 51 I C 2.806 178.968 176.117 0.075 0.000 1.102 51 I CA 1.530 62.781 61.300 -0.082 0.000 1.385 51 I CB -1.540 36.340 38.000 -0.201 0.000 1.064 51 I HN 0.152 nan 8.210 nan 0.000 0.414 52 A N 0.031 122.892 122.820 0.068 0.000 2.015 52 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 52 A C 2.039 179.632 177.584 0.015 0.000 1.163 52 A CA 1.500 53.599 52.037 0.103 0.000 0.646 52 A CB -0.701 18.424 19.000 0.207 0.000 0.806 52 A HN 0.597 nan 8.150 nan 0.000 0.448 53 G N -1.814 106.974 108.800 -0.019 0.000 2.157 53 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 53 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 53 G C 0.688 175.577 174.900 -0.018 0.000 0.982 53 G CA 0.361 45.426 45.100 -0.058 0.000 0.650 53 G HN 0.431 nan 8.290 nan 0.000 0.527 54 L N -0.467 120.771 121.223 0.026 0.000 2.395 54 L HA 0.306 4.646 4.340 -0.000 0.000 0.218 54 L C 1.025 177.920 176.870 0.042 0.000 1.130 54 L CA 0.977 55.845 54.840 0.047 0.000 0.826 54 L CB 0.026 42.144 42.059 0.098 0.000 0.941 54 L HN 0.301 nan 8.230 nan 0.000 0.451 55 D N -1.423 118.994 120.400 0.028 0.000 2.626 55 D HA 0.486 5.126 4.640 -0.000 0.000 0.278 55 D C -1.228 175.065 176.300 -0.012 0.000 1.211 55 D CA -0.259 53.758 54.000 0.027 0.000 0.903 55 D CB 2.674 43.515 40.800 0.069 0.000 1.408 55 D HN -0.226 nan 8.370 nan 0.000 0.454 56 V N -1.965 117.934 119.914 -0.026 0.000 3.040 56 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 56 V C -2.778 173.280 176.094 -0.059 0.000 1.115 56 V CA -2.224 60.047 62.300 -0.049 0.000 0.998 56 V CB 1.587 33.377 31.823 -0.055 0.000 1.042 56 V HN 0.382 nan 8.190 nan 0.000 0.433 57 P HA 0.293 nan 4.420 nan 0.000 0.268 57 P C 0.628 177.886 177.300 -0.070 0.000 1.205 57 P CA 0.220 63.289 63.100 -0.051 0.000 0.771 57 P CB 0.968 32.649 31.700 -0.031 0.000 0.858 58 S N 0.302 115.948 115.700 -0.089 0.000 2.357 58 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 58 S C 0.931 175.496 174.600 -0.057 0.000 1.031 58 S CA 1.448 59.592 58.200 -0.093 0.000 0.982 58 S CB -0.467 62.660 63.200 -0.122 0.000 0.853 58 S HN 0.751 nan 8.310 nan 0.000 0.458 59 T N -1.528 113.001 114.554 -0.041 0.000 2.906 59 T HA 0.700 5.050 4.350 -0.000 0.000 0.295 59 T C -0.021 174.674 174.700 -0.008 0.000 1.075 59 T CA -0.252 61.835 62.100 -0.023 0.000 1.005 59 T CB 1.819 70.677 68.868 -0.016 0.000 1.136 59 T HN 0.741 nan 8.240 nan 0.000 0.498 60 G N 1.116 109.917 108.800 0.002 0.000 2.592 60 G HA2 0.284 4.244 3.960 -0.000 0.000 0.684 60 G HA3 0.284 4.244 3.960 -0.000 0.000 0.684 60 G C -1.517 173.388 174.900 0.008 0.000 1.291 60 G CA -0.684 44.428 45.100 0.020 0.000 0.891 60 G HN 0.959 nan 8.290 nan 0.000 0.544 61 E N -1.442 118.779 120.200 0.034 0.000 2.369 61 E HA 0.785 5.135 4.350 -0.000 0.000 0.270 61 E C -0.862 175.743 176.600 0.008 0.000 0.909 61 E CA -0.831 55.557 56.400 -0.021 0.000 0.775 61 E CB 2.439 32.149 29.700 0.017 0.000 1.270 61 E HN 0.942 nan 8.360 nan 0.000 0.445 62 L N 2.012 123.163 121.223 -0.120 0.000 2.409 62 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 62 L C -1.989 174.838 176.870 -0.072 0.000 0.980 62 L CA -0.464 54.380 54.840 0.007 0.000 0.826 62 L CB 0.819 42.889 42.059 0.019 0.000 1.268 62 L HN 0.510 nan 8.230 nan 0.000 0.407 63 Y N 4.489 124.883 120.300 0.156 0.000 2.409 63 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 63 Y C -0.833 175.269 175.900 0.336 0.000 0.973 63 Y CA -0.472 57.744 58.100 0.193 0.000 1.064 63 Y CB 1.836 40.350 38.460 0.089 0.000 1.207 63 Y HN 0.377 nan 8.280 nan 0.000 0.452 64 F N 3.782 123.802 119.950 0.117 0.000 2.332 64 F HA 0.299 4.826 4.527 0.000 0.000 0.368 64 F C 0.429 176.274 175.800 0.076 0.000 1.110 64 F CA -0.955 57.084 58.000 0.066 0.000 1.087 64 F CB 0.134 39.149 39.000 0.026 0.000 1.235 64 F HN 0.644 nan 8.300 nan 0.000 0.470 65 D N 0.982 121.457 120.400 0.124 0.000 3.608 65 D HA -0.313 4.327 4.640 -0.000 0.000 0.152 65 D C 0.967 177.345 176.300 0.130 0.000 0.971 65 D CA 1.909 55.962 54.000 0.088 0.000 1.072 65 D CB -0.518 40.331 40.800 0.081 0.000 0.507 65 D HN 0.568 nan 8.370 nan 0.000 0.520 66 D N 0.852 121.325 120.400 0.121 0.000 2.339 66 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 66 D C 0.414 176.861 176.300 0.245 0.000 1.050 66 D CA 0.216 54.301 54.000 0.141 0.000 0.856 66 D CB -0.256 40.587 40.800 0.072 0.000 0.922 66 D HN 0.221 nan 8.370 nan 0.000 0.518 67 R N 0.727 121.366 120.500 0.230 0.000 2.248 67 R HA 0.244 4.584 4.340 -0.000 0.000 0.328 67 R C -0.420 175.951 176.300 0.118 0.000 1.067 67 R CA -0.853 55.342 56.100 0.159 0.000 0.924 67 R CB 0.875 31.241 30.300 0.111 0.000 1.013 67 R HN 0.102 nan 8.270 nan 0.000 0.454 68 L N 5.749 126.955 121.223 -0.030 0.000 2.385 68 L HA 0.015 4.355 4.340 -0.000 0.000 0.281 68 L C 0.923 177.651 176.870 -0.238 0.000 1.106 68 L CA 0.339 54.960 54.840 -0.366 0.000 0.856 68 L CB 1.234 43.069 42.059 -0.375 0.000 1.186 68 L HN 0.589 nan 8.230 nan 0.000 0.453 69 V N 2.426 122.189 119.914 -0.250 0.000 3.565 69 V HA 0.724 4.844 4.120 -0.000 0.000 0.260 69 V C 0.634 176.600 176.094 -0.214 0.000 1.231 69 V CA 0.577 62.727 62.300 -0.250 0.000 1.100 69 V CB -0.580 30.992 31.823 -0.417 0.000 0.807 69 V HN 0.909 nan 8.190 nan 0.000 0.454 70 A N -0.567 122.128 122.820 -0.208 0.000 2.594 70 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 70 A C -0.667 176.821 177.584 -0.159 0.000 1.061 70 A CA 0.250 52.193 52.037 -0.156 0.000 0.689 70 A CB 1.651 20.577 19.000 -0.124 0.000 1.280 70 A HN 0.750 nan 8.150 nan 0.000 0.406 71 S N 1.608 117.238 115.700 -0.117 0.000 2.592 71 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 71 S C -0.648 173.914 174.600 -0.064 0.000 1.169 71 S CA -0.474 57.668 58.200 -0.098 0.000 0.958 71 S CB 0.459 63.593 63.200 -0.110 0.000 1.095 71 S HN 1.072 nan 8.310 nan 0.000 0.471 72 N N 3.067 121.738 118.700 -0.049 0.000 2.696 72 N HA -0.227 4.513 4.740 -0.000 0.000 0.271 72 N C 0.980 176.464 175.510 -0.043 0.000 0.997 72 N CA 1.631 54.658 53.050 -0.039 0.000 0.801 72 N CB -1.225 37.245 38.487 -0.028 0.000 0.913 72 N HN 1.577 nan 8.380 nan 0.000 0.557 73 G N -0.829 107.941 108.800 -0.051 0.000 2.199 73 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 73 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 73 G C 0.003 174.874 174.900 -0.047 0.000 0.982 73 G CA 0.768 45.837 45.100 -0.050 0.000 0.632 73 G HN 0.625 nan 8.290 nan 0.000 0.529 74 K N 0.164 120.532 120.400 -0.052 0.000 2.244 74 K HA 0.663 4.983 4.320 -0.000 0.000 0.260 74 K C -0.675 175.885 176.600 -0.066 0.000 0.951 74 K CA -1.120 55.135 56.287 -0.053 0.000 0.826 74 K CB 1.143 33.613 32.500 -0.050 0.000 1.108 74 K HN 0.121 nan 8.250 nan 0.000 0.433 75 L N 6.836 128.022 121.223 -0.061 0.000 2.295 75 L HA 0.252 4.592 4.340 -0.000 0.000 0.288 75 L C 0.365 177.187 176.870 -0.079 0.000 1.079 75 L CA 0.423 55.219 54.840 -0.073 0.000 0.830 75 L CB 0.323 42.347 42.059 -0.059 0.000 1.200 75 L HN 0.810 nan 8.230 nan 0.000 0.438 76 I N 3.942 124.451 120.570 -0.100 0.000 2.429 76 I HA 0.052 4.222 4.170 -0.000 0.000 0.247 76 I C 0.058 176.114 176.117 -0.102 0.000 1.099 76 I CA 0.447 61.690 61.300 -0.096 0.000 1.422 76 I CB 0.187 38.122 38.000 -0.108 0.000 1.112 76 I HN 0.260 nan 8.210 nan 0.000 0.430 77 V N 3.522 123.354 119.914 -0.137 0.000 2.407 77 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 77 V C -2.293 173.706 176.094 -0.158 0.000 1.018 77 V CA -1.607 60.605 62.300 -0.147 0.000 0.842 77 V CB 1.380 33.088 31.823 -0.192 0.000 0.996 77 V HN 0.006 nan 8.190 nan 0.000 0.426 78 P HA 0.305 nan 4.420 nan 0.000 0.276 78 P C -2.356 174.880 177.300 -0.106 0.000 1.261 78 P CA -1.799 61.244 63.100 -0.095 0.000 0.800 78 P CB 0.682 32.345 31.700 -0.062 0.000 1.066 79 P HA -0.215 nan 4.420 nan 0.000 0.216 79 P C 1.122 178.389 177.300 -0.055 0.000 1.157 79 P CA 1.837 64.897 63.100 -0.067 0.000 0.880 79 P CB -0.245 31.435 31.700 -0.034 0.000 0.791 80 E N -0.770 119.405 120.200 -0.041 0.000 2.267 80 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 80 E C 0.886 177.465 176.600 -0.035 0.000 0.998 80 E CA 1.110 57.492 56.400 -0.029 0.000 0.830 80 E CB -0.811 28.875 29.700 -0.022 0.000 0.751 80 E HN 0.366 nan 8.360 nan 0.000 0.491 81 D N -0.450 119.916 120.400 -0.056 0.000 2.368 81 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 81 D C 0.823 177.079 176.300 -0.075 0.000 1.112 81 D CA 0.064 54.029 54.000 -0.057 0.000 0.834 81 D CB 0.280 41.042 40.800 -0.063 0.000 0.953 81 D HN 0.105 nan 8.370 nan 0.000 0.505 82 R N 0.632 121.080 120.500 -0.087 0.000 2.334 82 R HA 0.157 4.497 4.340 -0.000 0.000 0.216 82 R C 0.050 176.389 176.300 0.065 0.000 0.905 82 R CA -0.168 55.868 56.100 -0.106 0.000 1.064 82 R CB 0.394 30.539 30.300 -0.259 0.000 1.046 82 R HN -0.075 nan 8.270 nan 0.000 0.508 83 K N 1.188 121.618 120.400 0.049 0.000 3.393 83 K HA -0.166 4.154 4.320 -0.000 0.000 0.272 83 K C -0.832 175.830 176.600 0.103 0.000 1.004 83 K CA 0.572 56.903 56.287 0.073 0.000 0.764 83 K CB -1.284 31.267 32.500 0.086 0.000 1.373 83 K HN 0.262 nan 8.250 nan 0.000 0.458 84 I N -0.132 120.487 120.570 0.082 0.000 2.646 84 I HA 0.461 4.631 4.170 -0.000 0.000 0.299 84 I C 0.709 176.854 176.117 0.046 0.000 1.036 84 I CA -0.851 60.505 61.300 0.092 0.000 1.074 84 I CB 2.244 40.309 38.000 0.108 0.000 1.258 84 I HN 0.238 nan 8.210 nan 0.000 0.430 85 G N 5.719 114.547 108.800 0.046 0.000 2.530 85 G HA2 0.737 4.697 3.960 -0.000 0.000 0.316 85 G HA3 0.737 4.697 3.960 -0.000 0.000 0.316 85 G C -1.031 173.874 174.900 0.009 0.000 1.298 85 G CA -0.548 44.563 45.100 0.018 0.000 0.948 85 G HN 0.407 nan 8.290 nan 0.000 0.486 86 M N 2.010 121.567 119.600 -0.072 0.000 2.311 86 M HA 0.398 4.878 4.480 -0.000 0.000 0.325 86 M C -0.888 175.347 176.300 -0.107 0.000 1.061 86 M CA -0.825 54.375 55.300 -0.168 0.000 0.957 86 M CB 2.724 34.937 32.600 -0.645 0.000 1.646 86 M HN 0.153 nan 8.290 nan 0.000 0.434 87 V N 4.663 124.642 119.914 0.109 0.000 2.325 87 V HA 0.459 4.579 4.120 -0.000 0.000 0.280 87 V C -0.686 175.685 176.094 0.462 0.000 1.016 87 V CA -0.509 61.891 62.300 0.167 0.000 0.818 87 V CB 0.596 32.455 31.823 0.061 0.000 1.019 87 V HN 0.625 nan 8.190 nan 0.000 0.434 88 F N 1.552 121.579 119.950 0.129 0.000 2.452 88 F HA 0.454 4.981 4.527 -0.000 0.000 0.353 88 F C 1.618 177.543 175.800 0.209 0.000 1.089 88 F CA -1.266 56.800 58.000 0.110 0.000 1.080 88 F CB 1.195 40.233 39.000 0.063 0.000 1.399 88 F HN 0.429 nan 8.300 nan 0.000 0.492 89 Q N 0.067 120.041 119.800 0.290 0.000 1.993 89 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 89 Q C 1.013 177.092 176.000 0.131 0.000 0.984 89 Q CA 2.137 58.078 55.803 0.230 0.000 0.837 89 Q CB -0.324 28.465 28.738 0.085 0.000 0.902 89 Q HN 0.739 nan 8.270 nan 0.000 0.423 90 T N -0.608 113.963 114.554 0.029 0.000 4.029 90 T HA 0.016 4.366 4.350 -0.000 0.000 0.226 90 T C 0.641 175.253 174.700 -0.147 0.000 0.838 90 T CA -0.471 61.530 62.100 -0.164 0.000 0.907 90 T CB -1.025 67.787 68.868 -0.093 0.000 1.296 90 T HN 0.538 nan 8.240 nan 0.000 0.711 91 W N 0.672 121.987 121.300 0.024 0.000 3.435 91 W HA 0.498 5.158 4.660 -0.000 0.000 0.303 91 W C 0.136 176.618 176.519 -0.062 0.000 1.297 91 W CA -1.110 56.230 57.345 -0.009 0.000 1.638 91 W CB -1.383 28.084 29.460 0.012 0.000 1.015 91 W HN 0.539 nan 8.180 nan 0.000 0.760 92 A N 2.340 124.857 122.820 -0.504 0.000 2.573 92 A HA 0.190 4.510 4.320 -0.000 0.000 0.250 92 A C 0.177 177.576 177.584 -0.309 0.000 1.049 92 A CA 0.253 51.947 52.037 -0.572 0.000 0.767 92 A CB -0.003 18.712 19.000 -0.474 0.000 0.965 92 A HN 0.481 nan 8.150 nan 0.000 0.514 93 L N 2.324 123.444 121.223 -0.171 0.000 2.418 93 L HA 0.222 4.562 4.340 -0.000 0.000 0.265 93 L C -0.259 176.529 176.870 -0.136 0.000 1.143 93 L CA -0.617 54.201 54.840 -0.036 0.000 0.809 93 L CB 0.500 42.656 42.059 0.162 0.000 1.124 93 L HN 0.667 nan 8.230 nan 0.000 0.456 94 Y N 3.273 123.546 120.300 -0.045 0.000 2.605 94 Y HA 0.014 4.564 4.550 -0.000 0.000 0.336 94 Y C -1.131 174.781 175.900 0.020 0.000 1.111 94 Y CA -1.141 56.926 58.100 -0.056 0.000 1.422 94 Y CB 0.137 38.537 38.460 -0.101 0.000 1.193 94 Y HN 0.446 nan 8.280 nan 0.000 0.526 95 P HA -0.168 nan 4.420 nan 0.000 0.220 95 P C 0.173 177.525 177.300 0.087 0.000 1.148 95 P CA 1.436 64.580 63.100 0.075 0.000 0.803 95 P CB 0.513 32.211 31.700 -0.004 0.000 0.782 96 N N -0.649 118.115 118.700 0.107 0.000 2.214 96 N HA 0.186 4.926 4.740 -0.000 0.000 0.214 96 N C 0.239 175.941 175.510 0.320 0.000 1.132 96 N CA 0.098 53.170 53.050 0.037 0.000 0.856 96 N CB 0.727 39.195 38.487 -0.031 0.000 1.020 96 N HN 0.259 nan 8.380 nan 0.000 0.509 97 L N 1.163 122.628 121.223 0.403 0.000 2.329 97 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 97 L C 0.910 177.981 176.870 0.335 0.000 1.014 97 L CA -0.673 54.381 54.840 0.357 0.000 0.814 97 L CB 1.761 43.945 42.059 0.208 0.000 1.257 97 L HN 0.028 nan 8.230 nan 0.000 0.424 98 T N -0.655 113.936 114.554 0.061 0.000 2.680 98 T HA 0.115 4.465 4.350 -0.000 0.000 0.314 98 T C 1.327 176.055 174.700 0.047 0.000 1.045 98 T CA 0.134 62.130 62.100 -0.174 0.000 1.025 98 T CB 0.978 69.694 68.868 -0.253 0.000 1.000 98 T HN 0.678 nan 8.240 nan 0.000 0.535 99 A N 0.686 123.527 122.820 0.035 0.000 1.908 99 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 99 A C 1.986 179.620 177.584 0.083 0.000 1.181 99 A CA 1.656 53.733 52.037 0.067 0.000 0.627 99 A CB -1.286 17.732 19.000 0.029 0.000 0.818 99 A HN 0.906 nan 8.150 nan 0.000 0.445 100 F N 0.864 120.791 119.950 -0.039 0.000 2.095 100 F HA -0.209 4.318 4.527 0.000 0.000 0.298 100 F C 2.250 178.062 175.800 0.020 0.000 1.104 100 F CA 2.370 60.356 58.000 -0.025 0.000 1.232 100 F CB -0.216 38.751 39.000 -0.055 0.000 0.987 100 F HN 0.361 nan 8.300 nan 0.000 0.475 101 E N -0.073 120.290 120.200 0.271 0.000 2.077 101 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 101 E C 2.021 178.706 176.600 0.141 0.000 0.989 101 E CA 1.120 57.647 56.400 0.213 0.000 0.800 101 E CB -0.309 29.523 29.700 0.220 0.000 0.746 101 E HN 0.486 nan 8.360 nan 0.000 0.452 102 N N 0.733 119.513 118.700 0.133 0.000 2.120 102 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 102 N C 1.956 177.531 175.510 0.108 0.000 1.024 102 N CA 1.080 54.223 53.050 0.155 0.000 0.852 102 N CB -0.075 38.508 38.487 0.159 0.000 1.003 102 N HN 0.180 nan 8.380 nan 0.000 0.424 103 I N 1.004 121.574 120.570 -0.000 0.000 2.353 103 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 103 I C 2.290 178.341 176.117 -0.111 0.000 1.119 103 I CA 0.604 61.867 61.300 -0.063 0.000 1.417 103 I CB -0.168 37.753 38.000 -0.131 0.000 1.078 103 I HN 0.031 nan 8.210 nan 0.000 0.421 104 A N 0.252 122.943 122.820 -0.215 0.000 2.066 104 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 104 A C 2.129 179.691 177.584 -0.037 0.000 1.157 104 A CA 0.624 52.532 52.037 -0.216 0.000 0.670 104 A CB -0.797 17.995 19.000 -0.347 0.000 0.804 104 A HN 0.390 nan 8.150 nan 0.000 0.453 105 F N 1.560 121.464 119.950 -0.078 0.000 2.063 105 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 105 F C -0.713 175.068 175.800 -0.032 0.000 1.109 105 F CA 2.562 60.535 58.000 -0.045 0.000 1.212 105 F CB -0.883 38.108 39.000 -0.016 0.000 0.973 105 F HN 0.192 nan 8.300 nan 0.000 0.480 106 P HA -0.122 nan 4.420 nan 0.000 0.228 106 P C 1.276 178.553 177.300 -0.040 0.000 1.151 106 P CA 1.353 64.495 63.100 0.070 0.000 0.770 106 P CB -0.154 31.597 31.700 0.085 0.000 0.786 107 L N -2.221 118.958 121.223 -0.073 0.000 2.592 107 L HA 0.067 4.407 4.340 -0.000 0.000 0.227 107 L C 1.821 178.621 176.870 -0.117 0.000 1.127 107 L CA 0.377 55.170 54.840 -0.079 0.000 0.884 107 L CB -0.964 41.054 42.059 -0.068 0.000 1.065 107 L HN -0.038 nan 8.230 nan 0.000 0.457 108 T N 0.080 114.512 114.554 -0.203 0.000 2.699 108 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 108 T C 1.130 175.738 174.700 -0.155 0.000 1.036 108 T CA 1.655 63.612 62.100 -0.238 0.000 1.147 108 T CB -0.259 68.340 68.868 -0.447 0.000 0.862 108 T HN 0.476 nan 8.240 nan 0.000 0.446 109 N N 0.161 118.782 118.700 -0.132 0.000 2.458 109 N HA 0.220 4.960 4.740 -0.000 0.000 0.274 109 N C 0.164 175.638 175.510 -0.060 0.000 1.242 109 N CA -0.262 52.735 53.050 -0.088 0.000 0.904 109 N CB 0.373 38.810 38.487 -0.082 0.000 1.206 109 N HN 0.147 nan 8.380 nan 0.000 0.510 110 M N 0.260 119.826 119.600 -0.056 0.000 2.419 110 M HA 0.161 4.641 4.480 -0.000 0.000 0.252 110 M C 0.163 176.445 176.300 -0.029 0.000 1.143 110 M CA 0.229 55.506 55.300 -0.038 0.000 0.985 110 M CB -0.493 32.086 32.600 -0.035 0.000 1.489 110 M HN -0.090 nan 8.290 nan 0.000 0.484 111 K N 0.468 120.850 120.400 -0.031 0.000 3.117 111 K HA -0.121 4.199 4.320 -0.000 0.000 0.269 111 K C -0.646 175.944 176.600 -0.017 0.000 1.098 111 K CA 0.738 57.011 56.287 -0.023 0.000 0.785 111 K CB -1.778 30.712 32.500 -0.018 0.000 1.242 111 K HN 0.419 nan 8.250 nan 0.000 0.491 112 M N 0.066 119.655 119.600 -0.019 0.000 2.508 112 M HA 0.332 4.812 4.480 -0.000 0.000 0.327 112 M C 0.685 176.982 176.300 -0.005 0.000 1.160 112 M CA -0.732 54.562 55.300 -0.010 0.000 0.980 112 M CB 2.012 34.606 32.600 -0.010 0.000 1.693 112 M HN 0.221 nan 8.290 nan 0.000 0.452 113 S N 1.182 116.885 115.700 0.004 0.000 2.624 113 S HA 0.228 4.698 4.470 -0.000 0.000 0.263 113 S C 0.914 175.526 174.600 0.021 0.000 1.287 113 S CA -0.636 57.569 58.200 0.009 0.000 0.990 113 S CB 0.746 63.952 63.200 0.010 0.000 0.950 113 S HN 0.856 nan 8.310 nan 0.000 0.561 114 K N 0.368 120.784 120.400 0.026 0.000 2.063 114 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 114 K C 1.468 178.107 176.600 0.065 0.000 1.048 114 K CA 1.458 57.773 56.287 0.047 0.000 0.928 114 K CB -0.337 32.183 32.500 0.034 0.000 0.713 114 K HN 0.509 nan 8.250 nan 0.000 0.442 115 E N 1.456 121.683 120.200 0.045 0.000 2.072 115 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 115 E C 2.017 178.651 176.600 0.057 0.000 0.985 115 E CA 1.273 57.703 56.400 0.050 0.000 0.801 115 E CB -0.081 29.639 29.700 0.033 0.000 0.750 115 E HN 0.498 nan 8.360 nan 0.000 0.452 116 E N 0.354 120.578 120.200 0.041 0.000 2.118 116 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 116 E C 2.232 178.856 176.600 0.040 0.000 0.992 116 E CA 0.771 57.191 56.400 0.034 0.000 0.804 116 E CB -0.120 29.591 29.700 0.019 0.000 0.741 116 E HN 0.248 nan 8.360 nan 0.000 0.458 117 I N 0.583 121.182 120.570 0.048 0.000 2.202 117 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 117 I C 2.739 178.912 176.117 0.092 0.000 1.091 117 I CA 0.943 62.270 61.300 0.043 0.000 1.368 117 I CB -0.249 37.781 38.000 0.051 0.000 1.058 117 I HN 0.034 nan 8.210 nan 0.000 0.410 118 R N 1.583 122.205 120.500 0.203 0.000 2.096 118 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 118 R C 2.285 178.711 176.300 0.210 0.000 1.139 118 R CA 1.867 58.166 56.100 0.332 0.000 0.952 118 R CB -0.108 30.334 30.300 0.238 0.000 0.854 118 R HN 0.295 nan 8.270 nan 0.000 0.436 119 K N -0.386 120.090 120.400 0.126 0.000 2.057 119 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 119 K C 2.249 178.891 176.600 0.071 0.000 1.049 119 K CA 1.550 57.894 56.287 0.094 0.000 0.931 119 K CB -0.195 32.343 32.500 0.064 0.000 0.714 119 K HN 0.015 nan 8.250 nan 0.000 0.440 120 R N 1.295 121.822 120.500 0.044 0.000 2.075 120 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 120 R C 1.909 178.208 176.300 -0.001 0.000 1.126 120 R CA 1.234 57.344 56.100 0.016 0.000 0.963 120 R CB -0.654 29.644 30.300 -0.003 0.000 0.858 120 R HN -0.032 nan 8.270 nan 0.000 0.435 121 V N 1.131 121.023 119.914 -0.037 0.000 2.295 121 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 121 V C 2.093 178.200 176.094 0.021 0.000 1.049 121 V CA 2.226 64.459 62.300 -0.112 0.000 1.024 121 V CB -0.488 31.073 31.823 -0.437 0.000 0.648 121 V HN 0.420 nan 8.190 nan 0.000 0.447 122 E N -0.174 120.109 120.200 0.138 0.000 2.110 122 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 122 E C 2.253 178.980 176.600 0.212 0.000 0.988 122 E CA 1.409 57.962 56.400 0.255 0.000 0.804 122 E CB -0.098 29.797 29.700 0.325 0.000 0.745 122 E HN 0.773 nan 8.360 nan 0.000 0.458 123 E N 0.903 121.172 120.200 0.116 0.000 2.106 123 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 123 E C 2.070 178.704 176.600 0.058 0.000 0.984 123 E CA 1.046 57.489 56.400 0.071 0.000 0.806 123 E CB 0.168 29.895 29.700 0.046 0.000 0.750 123 E HN 0.035 nan 8.360 nan 0.000 0.458 124 V N 1.410 121.352 119.914 0.047 0.000 2.379 124 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 124 V C 2.564 178.686 176.094 0.047 0.000 1.044 124 V CA 1.627 63.946 62.300 0.032 0.000 1.036 124 V CB -0.635 31.194 31.823 0.009 0.000 0.664 124 V HN 0.463 nan 8.190 nan 0.000 0.453 125 A N 0.439 123.301 122.820 0.070 0.000 1.933 125 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 125 A C 2.468 180.131 177.584 0.132 0.000 1.175 125 A CA 2.470 54.562 52.037 0.092 0.000 0.628 125 A CB -0.671 18.391 19.000 0.103 0.000 0.814 125 A HN 0.526 nan 8.150 nan 0.000 0.444 126 K N 0.227 120.716 120.400 0.148 0.000 2.057 126 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 126 K C 1.828 178.462 176.600 0.057 0.000 1.049 126 K CA 1.565 57.911 56.287 0.098 0.000 0.931 126 K CB -1.073 31.437 32.500 0.017 0.000 0.714 126 K HN 0.579 nan 8.250 nan 0.000 0.440 127 I N 0.521 121.118 120.570 0.045 0.000 2.226 127 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 127 I C 1.835 177.972 176.117 0.033 0.000 1.100 127 I CA 0.842 62.160 61.300 0.030 0.000 1.374 127 I CB -0.064 37.950 38.000 0.024 0.000 1.057 127 I HN 0.162 nan 8.210 nan 0.000 0.413 128 L N 0.200 121.448 121.223 0.041 0.000 2.599 128 L HA -0.005 4.335 4.340 -0.000 0.000 0.230 128 L C 0.363 177.265 176.870 0.054 0.000 1.141 128 L CA 0.764 55.626 54.840 0.036 0.000 0.877 128 L CB -1.426 40.649 42.059 0.026 0.000 1.009 128 L HN 0.347 nan 8.230 nan 0.000 0.447 129 D N 0.983 121.430 120.400 0.078 0.000 2.723 129 D HA -0.244 4.396 4.640 -0.000 0.000 0.236 129 D C 0.801 177.217 176.300 0.193 0.000 1.138 129 D CA 0.752 54.824 54.000 0.121 0.000 0.676 129 D CB -0.999 39.849 40.800 0.081 0.000 1.069 129 D HN 0.615 nan 8.370 nan 0.000 0.430 130 I N -3.828 116.830 120.570 0.148 0.000 3.994 130 I HA 0.210 4.380 4.170 -0.000 0.000 0.323 130 I C 1.631 177.765 176.117 0.029 0.000 1.501 130 I CA -0.863 60.453 61.300 0.026 0.000 1.112 130 I CB 0.136 38.109 38.000 -0.044 0.000 1.254 130 I HN 0.015 nan 8.210 nan 0.000 0.495 131 H N 3.730 122.859 119.070 0.099 0.000 2.422 131 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 131 H C 1.868 177.247 175.328 0.084 0.000 1.098 131 H CA 2.414 58.518 56.048 0.093 0.000 1.315 131 H CB -0.050 29.775 29.762 0.106 0.000 1.382 131 H HN 0.698 nan 8.280 nan 0.000 0.523 132 H N 0.165 119.289 119.070 0.090 0.000 2.555 132 H HA 0.031 4.587 4.556 -0.000 0.000 0.269 132 H C 1.335 176.615 175.328 -0.080 0.000 0.988 132 H CA 1.078 57.148 56.048 0.035 0.000 1.178 132 H CB -0.653 29.139 29.762 0.051 0.000 1.373 132 H HN 0.304 nan 8.280 nan 0.000 0.588 133 V N -1.748 117.850 119.914 -0.527 0.000 2.988 133 V HA 0.237 4.357 4.120 -0.000 0.000 0.356 133 V C 1.598 177.544 176.094 -0.248 0.000 1.380 133 V CA -0.373 61.558 62.300 -0.614 0.000 1.184 133 V CB -0.448 30.766 31.823 -1.016 0.000 1.204 133 V HN 0.116 nan 8.190 nan 0.000 0.530 134 L N 1.850 122.989 121.223 -0.141 0.000 2.265 134 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 134 L C 2.497 179.367 176.870 0.001 0.000 1.117 134 L CA 1.752 56.570 54.840 -0.037 0.000 0.782 134 L CB -0.284 41.760 42.059 -0.024 0.000 0.914 134 L HN 0.705 nan 8.230 nan 0.000 0.441 135 N N -2.007 116.694 118.700 0.002 0.000 2.412 135 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 135 N C 0.453 175.878 175.510 -0.142 0.000 1.101 135 N CA 0.171 53.176 53.050 -0.075 0.000 0.881 135 N CB -0.329 38.117 38.487 -0.069 0.000 0.969 135 N HN 0.377 nan 8.380 nan 0.000 0.459 136 H N -0.014 118.935 119.070 -0.202 0.000 2.629 136 H HA 0.126 4.682 4.556 0.000 0.000 0.357 136 H C -0.310 174.894 175.328 -0.207 0.000 1.121 136 H CA -0.370 55.578 56.048 -0.166 0.000 1.406 136 H CB 0.680 30.404 29.762 -0.062 0.000 1.456 136 H HN -0.040 nan 8.280 nan 0.000 0.579 137 F N 2.106 122.124 119.950 0.114 0.000 2.380 137 F HA 0.099 4.626 4.527 -0.000 0.000 0.325 137 F C -1.130 174.737 175.800 0.112 0.000 1.136 137 F CA -2.084 55.973 58.000 0.095 0.000 1.171 137 F CB 0.406 39.439 39.000 0.055 0.000 1.230 137 F HN 0.454 nan 8.300 nan 0.000 0.554 138 P HA -0.243 nan 4.420 nan 0.000 0.216 138 P C 1.291 178.707 177.300 0.193 0.000 1.154 138 P CA 2.057 65.289 63.100 0.220 0.000 0.865 138 P CB -0.104 31.712 31.700 0.193 0.000 0.789 139 R N 0.411 121.018 120.500 0.179 0.000 2.193 139 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 139 R C 1.394 177.778 176.300 0.140 0.000 1.110 139 R CA 1.463 57.640 56.100 0.128 0.000 0.988 139 R CB -1.027 29.321 30.300 0.080 0.000 0.871 139 R HN 0.250 nan 8.270 nan 0.000 0.458 140 E N 0.745 121.057 120.200 0.187 0.000 2.479 140 E HA 0.176 4.526 4.350 -0.000 0.000 0.193 140 E C 0.013 176.751 176.600 0.229 0.000 1.049 140 E CA -0.132 56.383 56.400 0.191 0.000 0.870 140 E CB 0.262 30.068 29.700 0.177 0.000 0.944 140 E HN 0.306 nan 8.360 nan 0.000 0.492 141 L N 0.769 122.099 121.223 0.178 0.000 2.352 141 L HA 0.283 4.623 4.340 -0.000 0.000 0.269 141 L C 0.676 177.604 176.870 0.097 0.000 1.034 141 L CA -0.890 54.020 54.840 0.117 0.000 0.806 141 L CB 1.479 43.589 42.059 0.086 0.000 1.244 141 L HN -0.010 nan 8.230 nan 0.000 0.447 142 S N -0.202 115.537 115.700 0.065 0.000 2.645 142 S HA 0.234 4.704 4.470 -0.000 0.000 0.266 142 S C 1.143 175.782 174.600 0.065 0.000 1.258 142 S CA -0.167 58.071 58.200 0.063 0.000 0.990 142 S CB 1.319 64.546 63.200 0.045 0.000 0.967 142 S HN 0.785 nan 8.310 nan 0.000 0.556 143 G N 0.696 109.536 108.800 0.067 0.000 2.476 143 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 143 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 143 G C 1.369 176.277 174.900 0.013 0.000 1.164 143 G CA 0.734 45.874 45.100 0.066 0.000 0.768 143 G HN 1.028 nan 8.290 nan 0.000 0.560 144 G N 0.145 108.950 108.800 0.007 0.000 2.446 144 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 144 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 144 G C 1.829 176.714 174.900 -0.025 0.000 1.168 144 G CA 1.161 46.252 45.100 -0.014 0.000 0.771 144 G HN 0.525 nan 8.290 nan 0.000 0.551 145 Q N -0.248 119.546 119.800 -0.011 0.000 2.079 145 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 145 Q C 2.783 178.768 176.000 -0.025 0.000 0.974 145 Q CA 1.288 57.076 55.803 -0.025 0.000 0.840 145 Q CB -0.161 28.552 28.738 -0.042 0.000 0.898 145 Q HN 0.590 nan 8.270 nan 0.000 0.430 146 Q N 0.096 119.896 119.800 0.001 0.000 2.096 146 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 146 Q C 2.231 178.133 176.000 -0.164 0.000 0.982 146 Q CA 0.989 56.803 55.803 0.019 0.000 0.850 146 Q CB -0.028 28.808 28.738 0.164 0.000 0.901 146 Q HN 0.328 nan 8.270 nan 0.000 0.422 147 Q N 0.647 120.300 119.800 -0.244 0.000 2.061 147 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 147 Q C 2.049 177.943 176.000 -0.177 0.000 0.984 147 Q CA 1.574 57.186 55.803 -0.318 0.000 0.846 147 Q CB -0.177 28.445 28.738 -0.193 0.000 0.902 147 Q HN 0.380 nan 8.270 nan 0.000 0.421 148 R N -0.412 120.032 120.500 -0.093 0.000 2.092 148 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 148 R C 2.431 178.711 176.300 -0.035 0.000 1.119 148 R CA 1.130 57.202 56.100 -0.047 0.000 0.970 148 R CB -0.281 30.006 30.300 -0.022 0.000 0.864 148 R HN 0.057 nan 8.270 nan 0.000 0.440 149 V N 1.007 120.904 119.914 -0.029 0.000 2.307 149 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 149 V C 2.434 178.537 176.094 0.016 0.000 1.045 149 V CA 1.983 64.286 62.300 0.005 0.000 1.024 149 V CB -0.700 31.146 31.823 0.038 0.000 0.651 149 V HN 0.404 nan 8.190 nan 0.000 0.449 150 A N -0.384 122.435 122.820 -0.002 0.000 1.933 150 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 150 A C 2.152 179.731 177.584 -0.008 0.000 1.175 150 A CA 1.845 53.897 52.037 0.024 0.000 0.628 150 A CB -0.555 18.430 19.000 -0.025 0.000 0.814 150 A HN 0.408 nan 8.150 nan 0.000 0.444 151 L N -0.339 120.859 121.223 -0.041 0.000 2.056 151 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 151 L C 2.817 179.686 176.870 -0.002 0.000 1.078 151 L CA 1.938 56.767 54.840 -0.019 0.000 0.749 151 L CB -1.070 40.977 42.059 -0.021 0.000 0.901 151 L HN 0.381 nan 8.230 nan 0.000 0.433 152 A N -0.622 122.196 122.820 -0.003 0.000 1.908 152 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 152 A C 2.534 180.118 177.584 -0.000 0.000 1.181 152 A CA 1.889 53.926 52.037 -0.001 0.000 0.627 152 A CB -0.629 18.369 19.000 -0.004 0.000 0.818 152 A HN 0.467 nan 8.150 nan 0.000 0.445 153 R N -0.354 120.152 120.500 0.010 0.000 2.081 153 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 153 R C 2.190 178.501 176.300 0.018 0.000 1.131 153 R CA 1.451 57.564 56.100 0.022 0.000 0.960 153 R CB -0.398 29.932 30.300 0.050 0.000 0.856 153 R HN 0.424 nan 8.270 nan 0.000 0.436 154 A N 0.545 123.371 122.820 0.011 0.000 2.015 154 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 154 A C 1.924 179.514 177.584 0.010 0.000 1.163 154 A CA 0.909 52.949 52.037 0.004 0.000 0.646 154 A CB -0.121 18.881 19.000 0.004 0.000 0.806 154 A HN 0.368 nan 8.150 nan 0.000 0.448 155 L N -1.217 120.012 121.223 0.010 0.000 2.616 155 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 155 L C 2.059 178.934 176.870 0.007 0.000 1.110 155 L CA -0.008 54.839 54.840 0.012 0.000 0.884 155 L CB 0.280 42.346 42.059 0.013 0.000 1.115 155 L HN 0.232 nan 8.230 nan 0.000 0.481 156 V N 0.664 120.579 119.914 0.001 0.000 2.568 156 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 156 V C 1.789 177.880 176.094 -0.006 0.000 1.072 156 V CA 1.851 64.145 62.300 -0.010 0.000 1.084 156 V CB -0.215 31.594 31.823 -0.024 0.000 0.676 156 V HN 0.439 nan 8.190 nan 0.000 0.469 157 K N -0.094 120.307 120.400 0.002 0.000 2.437 157 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 157 K C 0.298 176.904 176.600 0.010 0.000 1.026 157 K CA 0.453 56.742 56.287 0.003 0.000 1.153 157 K CB 0.077 32.579 32.500 0.004 0.000 0.863 157 K HN 0.454 nan 8.250 nan 0.000 0.502 158 D N 1.993 122.400 120.400 0.012 0.000 2.812 158 D HA -0.100 4.540 4.640 -0.000 0.000 0.237 158 D C -2.344 173.970 176.300 0.024 0.000 1.162 158 D CA 0.044 54.055 54.000 0.017 0.000 0.740 158 D CB -0.037 40.772 40.800 0.015 0.000 1.000 158 D HN 0.205 nan 8.370 nan 0.000 0.416 159 P HA 0.126 nan 4.420 nan 0.000 0.274 159 P C 0.488 177.814 177.300 0.044 0.000 1.246 159 P CA -0.224 62.901 63.100 0.042 0.000 0.795 159 P CB 1.177 32.903 31.700 0.044 0.000 1.006 160 S N -0.049 115.685 115.700 0.057 0.000 2.540 160 S HA 0.221 4.691 4.470 -0.000 0.000 0.218 160 S C 0.339 174.962 174.600 0.038 0.000 0.977 160 S CA -0.197 58.029 58.200 0.045 0.000 0.918 160 S CB -0.320 62.908 63.200 0.047 0.000 0.806 160 S HN 0.366 nan 8.310 nan 0.000 0.496 161 L N 1.195 122.454 121.223 0.059 0.000 2.438 161 L HA 0.744 5.084 4.340 -0.000 0.000 0.270 161 L C -1.561 175.353 176.870 0.072 0.000 0.972 161 L CA -0.924 53.947 54.840 0.053 0.000 0.831 161 L CB 2.103 44.194 42.059 0.052 0.000 1.273 161 L HN 0.232 nan 8.230 nan 0.000 0.405 162 L N 5.563 126.828 121.223 0.069 0.000 2.313 162 L HA 0.662 5.002 4.340 -0.000 0.000 0.283 162 L C -1.503 175.433 176.870 0.110 0.000 1.013 162 L CA -0.124 54.765 54.840 0.082 0.000 0.816 162 L CB 1.372 43.472 42.059 0.068 0.000 1.236 162 L HN 0.623 nan 8.230 nan 0.000 0.419 163 L N 6.325 127.639 121.223 0.151 0.000 2.313 163 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 163 L C -1.191 175.837 176.870 0.263 0.000 1.013 163 L CA -0.659 54.312 54.840 0.219 0.000 0.816 163 L CB 1.649 43.898 42.059 0.318 0.000 1.236 163 L HN 0.490 nan 8.230 nan 0.000 0.419 164 L N 3.314 124.632 121.223 0.158 0.000 2.372 164 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 164 L C -0.586 176.269 176.870 -0.025 0.000 0.988 164 L CA -0.119 54.770 54.840 0.081 0.000 0.833 164 L CB 1.747 43.788 42.059 -0.031 0.000 1.236 164 L HN 0.380 nan 8.230 nan 0.000 0.410 165 D N 4.431 124.780 120.400 -0.084 0.000 2.460 165 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 165 D C -0.166 176.062 176.300 -0.120 0.000 1.079 165 D CA -0.175 53.690 54.000 -0.225 0.000 0.864 165 D CB 0.743 41.162 40.800 -0.635 0.000 1.048 165 D HN 0.552 nan 8.370 nan 0.000 0.523 166 E N 2.675 122.815 120.200 -0.100 0.000 2.183 166 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 166 E C -1.676 174.864 176.600 -0.100 0.000 1.364 166 E CA 0.123 56.489 56.400 -0.056 0.000 0.700 166 E CB -0.599 29.127 29.700 0.044 0.000 1.106 166 E HN 0.528 nan 8.360 nan 0.000 0.347 167 P HA -0.070 nan 4.420 nan 0.000 0.231 167 P C 0.716 177.797 177.300 -0.365 0.000 1.168 167 P CA 0.920 63.766 63.100 -0.423 0.000 0.779 167 P CB 0.068 31.292 31.700 -0.793 0.000 0.844 168 F N -0.565 119.419 119.950 0.058 0.000 2.706 168 F HA 0.380 4.907 4.527 -0.000 0.000 0.308 168 F C 2.675 178.518 175.800 0.072 0.000 1.095 168 F CA 0.207 58.230 58.000 0.039 0.000 1.244 168 F CB -1.450 37.553 39.000 0.006 0.000 1.063 168 F HN -0.134 nan 8.300 nan 0.000 0.582 169 S N 0.970 116.799 115.700 0.214 0.000 2.465 169 S HA -0.175 4.295 4.470 -0.000 0.000 0.241 169 S C 1.839 176.554 174.600 0.191 0.000 1.000 169 S CA 1.741 60.068 58.200 0.211 0.000 0.964 169 S CB -1.287 nan 63.200 nan 0.000 0.763 169 S HN 0.474 nan 8.310 nan 0.000 0.512 170 N N 0.767 119.588 118.700 0.201 0.000 2.333 170 N HA 0.398 5.138 4.740 -0.000 0.000 0.183 170 N C 0.859 176.471 175.510 0.171 0.000 1.030 170 N CA 0.497 53.658 53.050 0.186 0.000 0.867 170 N CB -0.565 nan 38.487 nan 0.000 1.027 170 N HN 0.462 nan 8.380 nan 0.000 0.435 171 L N 1.715 123.054 121.223 0.193 0.000 2.554 171 L HA 0.264 4.604 4.340 -0.000 0.000 0.293 171 L C 1.052 177.985 176.870 0.104 0.000 1.252 171 L CA 0.163 55.091 54.840 0.147 0.000 0.862 171 L CB -0.681 41.461 42.059 0.138 0.000 1.113 171 L HN 0.654 nan 8.230 nan 0.000 0.510 172 D N 1.858 122.305 120.400 0.077 0.000 2.449 172 D HA 0.338 4.978 4.640 -0.000 0.000 0.236 172 D C 1.105 177.428 176.300 0.038 0.000 1.149 172 D CA 0.216 54.248 54.000 0.052 0.000 0.878 172 D CB 0.892 nan 40.800 nan 0.000 1.198 172 D HN 0.828 nan 8.370 nan 0.000 0.446 173 A N 0.966 123.802 122.820 0.027 0.000 2.125 173 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 173 A C 2.572 180.148 177.584 -0.012 0.000 1.156 173 A CA 2.470 54.512 52.037 0.009 0.000 0.671 173 A CB -0.587 18.415 19.000 0.004 0.000 0.794 173 A HN 1.108 nan 8.150 nan 0.000 0.459 174 R N -0.732 119.763 120.500 -0.007 0.000 2.189 174 R HA 0.241 4.581 4.340 -0.000 0.000 0.218 174 R C 1.724 178.009 176.300 -0.025 0.000 1.074 174 R CA 1.622 57.712 56.100 -0.017 0.000 0.991 174 R CB -0.955 nan 30.300 nan 0.000 0.883 174 R HN 0.682 nan 8.270 nan 0.000 0.457 175 M N -1.103 118.485 119.600 -0.019 0.000 2.337 175 M HA 0.254 4.734 4.480 -0.000 0.000 0.256 175 M C 2.008 178.268 176.300 -0.067 0.000 1.075 175 M CA 0.055 55.336 55.300 -0.030 0.000 1.024 175 M CB 0.634 33.231 32.600 -0.004 0.000 1.429 175 M HN 0.217 nan 8.290 nan 0.000 0.497 176 R N 1.039 121.496 120.500 -0.071 0.000 2.091 176 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 176 R C 1.446 177.582 176.300 -0.273 0.000 1.136 176 R CA 1.483 57.492 56.100 -0.152 0.000 0.959 176 R CB -0.350 29.897 30.300 -0.088 0.000 0.856 176 R HN 0.384 nan 8.270 nan 0.000 0.437 177 D N -0.194 120.099 120.400 -0.179 0.000 2.117 177 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 177 D C 1.881 178.073 176.300 -0.180 0.000 0.987 177 D CA 1.278 55.172 54.000 -0.177 0.000 0.829 177 D CB -0.129 40.604 40.800 -0.112 0.000 0.961 177 D HN 0.086 nan 8.370 nan 0.000 0.460 178 S N 0.265 115.882 115.700 -0.138 0.000 2.356 178 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 178 S C 2.100 176.615 174.600 -0.141 0.000 1.032 178 S CA 1.568 59.703 58.200 -0.110 0.000 1.005 178 S CB -0.127 63.031 63.200 -0.071 0.000 0.867 178 S HN 0.262 nan 8.310 nan 0.000 0.449 179 A N 1.718 124.424 122.820 -0.190 0.000 1.908 179 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 179 A C 2.226 179.605 177.584 -0.341 0.000 1.181 179 A CA 1.709 53.622 52.037 -0.206 0.000 0.627 179 A CB -0.677 18.216 19.000 -0.178 0.000 0.818 179 A HN 0.647 nan 8.150 nan 0.000 0.445 180 R N -0.623 119.515 120.500 -0.602 0.000 2.081 180 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 180 R C 2.459 178.652 176.300 -0.178 0.000 1.131 180 R CA 1.226 57.026 56.100 -0.501 0.000 0.960 180 R CB -0.474 29.543 30.300 -0.471 0.000 0.856 180 R HN 0.514 nan 8.270 nan 0.000 0.436 181 A N 1.131 123.863 122.820 -0.146 0.000 1.969 181 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 181 A C 2.060 179.619 177.584 -0.043 0.000 1.169 181 A CA 0.952 52.944 52.037 -0.075 0.000 0.635 181 A CB -0.366 18.592 19.000 -0.069 0.000 0.810 181 A HN 0.232 nan 8.150 nan 0.000 0.445 182 L N -0.114 121.082 121.223 -0.045 0.000 2.027 182 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 182 L C 2.370 179.250 176.870 0.018 0.000 1.074 182 L CA 1.892 56.725 54.840 -0.012 0.000 0.745 182 L CB -0.626 41.425 42.059 -0.012 0.000 0.898 182 L HN 0.136 nan 8.230 nan 0.000 0.433 183 V N 0.080 120.023 119.914 0.049 0.000 2.287 183 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 183 V C 2.691 178.821 176.094 0.061 0.000 1.053 183 V CA 2.240 64.595 62.300 0.093 0.000 1.027 183 V CB -0.738 31.211 31.823 0.210 0.000 0.646 183 V HN 0.538 nan 8.190 nan 0.000 0.447 184 K N -0.051 120.372 120.400 0.038 0.000 2.057 184 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 184 K C 2.247 178.858 176.600 0.019 0.000 1.049 184 K CA 2.041 58.343 56.287 0.026 0.000 0.931 184 K CB -0.150 32.354 32.500 0.008 0.000 0.714 184 K HN 0.618 nan 8.250 nan 0.000 0.440 185 E N 0.036 120.242 120.200 0.011 0.000 2.051 185 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 185 E C 1.842 178.451 176.600 0.015 0.000 0.991 185 E CA 1.490 57.895 56.400 0.009 0.000 0.799 185 E CB 0.060 29.762 29.700 0.003 0.000 0.748 185 E HN 0.126 nan 8.360 nan 0.000 0.449 186 V N 1.512 121.438 119.914 0.021 0.000 2.295 186 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 186 V C 2.663 178.773 176.094 0.027 0.000 1.049 186 V CA 2.093 64.407 62.300 0.024 0.000 1.024 186 V CB -0.645 31.195 31.823 0.029 0.000 0.648 186 V HN 0.418 nan 8.190 nan 0.000 0.447 187 Q N -0.149 119.670 119.800 0.033 0.000 2.084 187 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 187 Q C 2.521 178.537 176.000 0.026 0.000 0.978 187 Q CA 2.323 58.146 55.803 0.034 0.000 0.844 187 Q CB -0.403 28.360 28.738 0.042 0.000 0.898 187 Q HN 0.596 nan 8.270 nan 0.000 0.426 188 S N -0.009 115.704 115.700 0.022 0.000 2.383 188 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 188 S C 2.021 176.630 174.600 0.014 0.000 1.026 188 S CA 1.215 59.425 58.200 0.016 0.000 0.981 188 S CB -0.181 63.026 63.200 0.012 0.000 0.818 188 S HN 0.433 nan 8.310 nan 0.000 0.472 189 R N 0.003 120.512 120.500 0.014 0.000 2.092 189 R HA 0.085 4.425 4.340 -0.000 0.000 0.231 189 R C 2.005 178.314 176.300 0.014 0.000 1.119 189 R CA 1.406 57.513 56.100 0.012 0.000 0.970 189 R CB -0.191 30.116 30.300 0.012 0.000 0.864 189 R HN 0.437 nan 8.270 nan 0.000 0.440 190 L N -1.052 120.181 121.223 0.017 0.000 2.463 190 L HA 0.231 4.571 4.340 -0.000 0.000 0.219 190 L C 1.208 178.089 176.870 0.018 0.000 1.088 190 L CA 0.508 55.359 54.840 0.018 0.000 0.849 190 L CB 0.305 42.377 42.059 0.021 0.000 1.012 190 L HN 0.561 nan 8.230 nan 0.000 0.468 191 G N 1.215 110.026 108.800 0.019 0.000 2.168 191 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 191 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 191 G C 0.444 175.356 174.900 0.019 0.000 0.997 191 G CA 0.412 45.522 45.100 0.018 0.000 0.708 191 G HN 0.277 nan 8.290 nan 0.000 0.520 192 V N -1.693 118.235 119.914 0.023 0.000 2.843 192 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 192 V C 0.980 177.088 176.094 0.025 0.000 1.065 192 V CA 0.165 62.480 62.300 0.024 0.000 1.116 192 V CB 0.763 32.605 31.823 0.032 0.000 0.968 192 V HN 0.363 nan 8.190 nan 0.000 0.487 193 T N 5.519 120.081 114.554 0.013 0.000 2.926 193 T HA 0.467 4.817 4.350 -0.000 0.000 0.307 193 T C -0.267 174.453 174.700 0.035 0.000 1.059 193 T CA 0.080 62.187 62.100 0.011 0.000 1.122 193 T CB 0.666 69.514 68.868 -0.034 0.000 0.972 193 T HN 0.847 nan 8.240 nan 0.000 0.545 194 L N 3.285 124.545 121.223 0.061 0.000 2.431 194 L HA 0.759 5.099 4.340 -0.000 0.000 0.266 194 L C -1.810 175.138 176.870 0.129 0.000 0.978 194 L CA -1.134 53.758 54.840 0.086 0.000 0.822 194 L CB 1.725 43.834 42.059 0.083 0.000 1.310 194 L HN 0.530 nan 8.230 nan 0.000 0.409 195 L N 5.923 127.228 121.223 0.137 0.000 2.376 195 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 195 L C -1.712 175.252 176.870 0.156 0.000 0.987 195 L CA -0.359 54.596 54.840 0.192 0.000 0.828 195 L CB 1.885 44.062 42.059 0.197 0.000 1.249 195 L HN 0.421 nan 8.230 nan 0.000 0.409 196 V N 6.596 126.597 119.914 0.144 0.000 2.540 196 V HA 0.808 4.928 4.120 -0.000 0.000 0.302 196 V C -1.036 175.106 176.094 0.080 0.000 1.035 196 V CA -0.242 62.108 62.300 0.083 0.000 0.873 196 V CB 2.215 34.078 31.823 0.066 0.000 0.992 196 V HN 0.778 nan 8.190 nan 0.000 0.428 197 V N 3.925 123.869 119.914 0.050 0.000 2.628 197 V HA 1.017 5.137 4.120 -0.000 0.000 0.306 197 V C -0.408 175.698 176.094 0.020 0.000 1.045 197 V CA 0.055 62.385 62.300 0.050 0.000 0.905 197 V CB 1.461 33.329 31.823 0.075 0.000 0.997 197 V HN 1.191 nan 8.190 nan 0.000 0.436 198 S N 1.221 116.939 115.700 0.029 0.000 2.587 198 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 198 S C -0.007 174.632 174.600 0.065 0.000 1.154 198 S CA 0.023 58.247 58.200 0.040 0.000 0.824 198 S CB 1.631 64.832 63.200 0.002 0.000 1.118 198 S HN 1.326 nan 8.310 nan 0.000 0.462 199 H N 0.804 119.891 119.070 0.027 0.000 2.586 199 H HA 0.315 4.871 4.556 -0.000 0.000 0.273 199 H C -0.420 174.937 175.328 0.048 0.000 0.997 199 H CA -0.076 55.989 56.048 0.029 0.000 1.177 199 H CB 0.051 29.827 29.762 0.025 0.000 1.471 199 H HN 0.420 nan 8.280 nan 0.000 0.538 200 D N 2.658 122.802 120.400 -0.425 0.000 2.373 200 D HA 0.173 4.813 4.640 -0.000 0.000 0.227 200 D C -1.702 174.565 176.300 -0.056 0.000 1.091 200 D CA -2.536 51.292 54.000 -0.286 0.000 0.840 200 D CB 2.181 42.794 40.800 -0.311 0.000 1.060 200 D HN 0.022 nan 8.370 nan 0.000 0.502 201 P HA -0.105 nan 4.420 nan 0.000 0.218 201 P C 1.010 178.432 177.300 0.203 0.000 1.148 201 P CA 0.944 64.121 63.100 0.130 0.000 0.822 201 P CB 0.195 32.038 31.700 0.238 0.000 0.784 202 A N 0.093 122.996 122.820 0.138 0.000 1.972 202 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 202 A C 1.949 179.591 177.584 0.097 0.000 1.169 202 A CA 1.912 54.022 52.037 0.121 0.000 0.635 202 A CB -1.228 17.795 19.000 0.038 0.000 0.810 202 A HN 0.099 nan 8.150 nan 0.000 0.446 203 D N 0.020 120.471 120.400 0.085 0.000 2.144 203 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 203 D C 1.859 178.208 176.300 0.082 0.000 0.978 203 D CA 0.861 54.938 54.000 0.128 0.000 0.833 203 D CB -0.210 40.714 40.800 0.207 0.000 0.961 203 D HN 0.341 nan 8.370 nan 0.000 0.470 204 I N 0.238 120.821 120.570 0.021 0.000 2.202 204 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 204 I C 2.299 178.333 176.117 -0.137 0.000 1.091 204 I CA 0.868 62.109 61.300 -0.098 0.000 1.368 204 I CB -1.202 36.674 38.000 -0.207 0.000 1.058 204 I HN -0.058 nan 8.210 nan 0.000 0.410 205 F N 1.221 121.149 119.950 -0.036 0.000 2.216 205 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 205 F C 2.559 178.327 175.800 -0.052 0.000 1.085 205 F CA 1.342 59.309 58.000 -0.054 0.000 1.326 205 F CB -0.376 38.580 39.000 -0.074 0.000 1.027 205 F HN 0.028 nan 8.300 nan 0.000 0.497 206 A N -0.558 122.334 122.820 0.119 0.000 1.930 206 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 206 A C 1.915 179.513 177.584 0.024 0.000 1.176 206 A CA 1.312 53.376 52.037 0.044 0.000 0.632 206 A CB -0.270 18.724 19.000 -0.010 0.000 0.819 206 A HN 0.245 nan 8.150 nan 0.000 0.445 207 I N -1.419 119.168 120.570 0.029 0.000 3.718 207 I HA 0.263 4.433 4.170 -0.000 0.000 0.297 207 I C 1.251 177.372 176.117 0.007 0.000 1.220 207 I CA 0.102 61.423 61.300 0.035 0.000 1.381 207 I CB -1.114 36.940 38.000 0.091 0.000 1.238 207 I HN 0.184 nan 8.210 nan 0.000 0.448 208 A N 1.025 123.821 122.820 -0.040 0.000 2.310 208 A HA 0.359 4.679 4.320 -0.000 0.000 0.299 208 A C 0.571 178.092 177.584 -0.105 0.000 1.147 208 A CA -0.237 51.748 52.037 -0.087 0.000 0.818 208 A CB 0.491 19.389 19.000 -0.171 0.000 1.096 208 A HN 0.158 nan 8.150 nan 0.000 0.495 209 D N 0.113 120.465 120.400 -0.081 0.000 2.338 209 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 209 D C 0.628 176.866 176.300 -0.103 0.000 0.997 209 D CA 0.891 54.853 54.000 -0.064 0.000 0.880 209 D CB 0.392 41.185 40.800 -0.013 0.000 0.980 209 D HN 0.590 nan 8.370 nan 0.000 0.509 210 R N 0.331 120.727 120.500 -0.174 0.000 2.673 210 R HA 0.529 4.869 4.340 -0.000 0.000 0.281 210 R C -1.853 174.056 176.300 -0.652 0.000 0.991 210 R CA -0.609 55.328 56.100 -0.272 0.000 0.896 210 R CB 2.617 32.868 30.300 -0.082 0.000 1.201 210 R HN -0.151 nan 8.270 nan 0.000 0.457 211 V N 2.661 122.222 119.914 -0.588 0.000 2.841 211 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 211 V C -0.832 174.981 176.094 -0.469 0.000 1.090 211 V CA -0.300 61.595 62.300 -0.674 0.000 0.930 211 V CB 1.986 33.560 31.823 -0.414 0.000 1.014 211 V HN 0.885 nan 8.190 nan 0.000 0.425 212 G N 4.158 112.720 108.800 -0.396 0.000 2.388 212 G HA2 0.611 4.571 3.960 -0.000 0.000 0.330 212 G HA3 0.611 4.571 3.960 -0.000 0.000 0.330 212 G C -1.294 173.542 174.900 -0.107 0.000 1.142 212 G CA -0.538 44.502 45.100 -0.099 0.000 0.908 212 G HN 0.873 nan 8.290 nan 0.000 0.473 213 V N 2.767 122.636 119.914 -0.074 0.000 2.370 213 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 213 V C -0.524 175.536 176.094 -0.057 0.000 1.023 213 V CA -0.725 61.536 62.300 -0.065 0.000 0.857 213 V CB 1.331 33.124 31.823 -0.050 0.000 0.985 213 V HN 0.564 nan 8.190 nan 0.000 0.443 214 L N 6.656 127.844 121.223 -0.058 0.000 2.287 214 L HA 0.661 5.001 4.340 -0.000 0.000 0.287 214 L C -0.413 176.440 176.870 -0.028 0.000 1.022 214 L CA 0.125 54.932 54.840 -0.054 0.000 0.814 214 L CB 1.717 43.730 42.059 -0.076 0.000 1.217 214 L HN 0.448 nan 8.230 nan 0.000 0.420 215 V N 4.484 124.385 119.914 -0.022 0.000 2.525 215 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 215 V C 0.424 176.514 176.094 -0.006 0.000 1.034 215 V CA -0.589 61.703 62.300 -0.014 0.000 0.863 215 V CB 1.219 33.030 31.823 -0.020 0.000 0.999 215 V HN 0.745 nan 8.190 nan 0.000 0.423 216 K N 2.939 123.340 120.400 0.002 0.000 3.177 216 K HA -0.121 4.199 4.320 -0.000 0.000 0.266 216 K C 1.515 178.126 176.600 0.017 0.000 0.937 216 K CA 1.756 58.050 56.287 0.011 0.000 0.702 216 K CB -2.169 30.334 32.500 0.006 0.000 1.365 216 K HN 2.684 nan 8.250 nan 0.000 0.466 217 G N -2.007 106.804 108.800 0.019 0.000 2.205 217 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 217 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 217 G C 0.182 175.089 174.900 0.011 0.000 0.980 217 G CA 0.787 45.904 45.100 0.027 0.000 0.632 217 G HN 1.073 nan 8.290 nan 0.000 0.533 218 K N -0.160 120.239 120.400 -0.001 0.000 2.182 218 K HA 0.611 4.931 4.320 -0.000 0.000 0.262 218 K C -0.616 175.971 176.600 -0.023 0.000 0.957 218 K CA -1.071 55.212 56.287 -0.007 0.000 0.842 218 K CB 2.148 34.646 32.500 -0.003 0.000 1.099 218 K HN 0.039 nan 8.250 nan 0.000 0.438 219 L N 4.695 125.901 121.223 -0.028 0.000 2.325 219 L HA 0.028 4.368 4.340 -0.000 0.000 0.284 219 L C 0.748 177.608 176.870 -0.017 0.000 1.089 219 L CA 0.311 55.129 54.840 -0.036 0.000 0.836 219 L CB 0.962 42.998 42.059 -0.038 0.000 1.184 219 L HN 0.613 nan 8.230 nan 0.000 0.444 220 V N 1.672 121.574 119.914 -0.019 0.000 3.590 220 V HA 0.298 4.418 4.120 -0.000 0.000 0.265 220 V C 0.377 176.469 176.094 -0.004 0.000 1.239 220 V CA 0.281 62.575 62.300 -0.011 0.000 1.117 220 V CB -0.512 31.301 31.823 -0.017 0.000 0.818 220 V HN 0.863 nan 8.190 nan 0.000 0.451 221 Q N -0.422 119.374 119.800 -0.008 0.000 2.574 221 Q HA 0.603 4.943 4.340 -0.000 0.000 0.265 221 Q C -2.382 173.613 176.000 -0.009 0.000 0.975 221 Q CA -0.399 55.403 55.803 -0.002 0.000 0.923 221 Q CB 2.769 31.506 28.738 -0.002 0.000 1.518 221 Q HN 0.134 nan 8.270 nan 0.000 0.401 222 V N 1.886 121.803 119.914 0.004 0.000 2.760 222 V HA 1.016 5.136 4.120 -0.000 0.000 0.309 222 V C 0.106 176.195 176.094 -0.008 0.000 1.077 222 V CA 0.274 62.577 62.300 0.005 0.000 0.910 222 V CB 1.760 33.630 31.823 0.078 0.000 1.008 222 V HN 0.983 nan 8.190 nan 0.000 0.424 223 G N 2.887 111.656 108.800 -0.051 0.000 2.315 223 G HA2 0.297 4.257 3.960 -0.000 0.000 0.294 223 G HA3 0.297 4.257 3.960 -0.000 0.000 0.294 223 G C -1.597 173.247 174.900 -0.092 0.000 1.300 223 G CA -1.030 44.044 45.100 -0.043 0.000 0.843 223 G HN 0.537 nan 8.290 nan 0.000 0.527 224 K N 0.830 121.192 120.400 -0.063 0.000 2.355 224 K HA 0.215 4.535 4.320 -0.000 0.000 0.270 224 K C -1.602 174.929 176.600 -0.114 0.000 1.003 224 K CA -1.175 55.061 56.287 -0.085 0.000 0.957 224 K CB 1.566 34.045 32.500 -0.035 0.000 0.939 224 K HN 0.043 nan 8.250 nan 0.000 0.482 225 P HA -0.210 nan 4.420 nan 0.000 0.216 225 P C 0.394 177.645 177.300 -0.082 0.000 1.153 225 P CA 1.467 64.340 63.100 -0.379 0.000 0.858 225 P CB 0.240 31.465 31.700 -0.790 0.000 0.789 226 E N -0.605 119.638 120.200 0.072 0.000 2.118 226 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 226 E C 1.649 178.353 176.600 0.174 0.000 0.992 226 E CA 1.365 57.884 56.400 0.197 0.000 0.804 226 E CB -0.983 28.790 29.700 0.121 0.000 0.741 226 E HN 0.318 nan 8.360 nan 0.000 0.458 227 D N -0.532 119.920 120.400 0.087 0.000 2.149 227 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 227 D C 1.449 177.800 176.300 0.085 0.000 0.972 227 D CA 0.526 54.569 54.000 0.073 0.000 0.835 227 D CB -0.003 40.816 40.800 0.032 0.000 0.966 227 D HN 0.042 nan 8.370 nan 0.000 0.476 228 L N -0.378 120.887 121.223 0.070 0.000 2.093 228 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 228 L C 2.019 178.976 176.870 0.144 0.000 1.085 228 L CA 1.217 56.099 54.840 0.070 0.000 0.755 228 L CB -0.891 41.175 42.059 0.011 0.000 0.904 228 L HN 0.133 nan 8.230 nan 0.000 0.435 229 Y N 0.528 120.890 120.300 0.105 0.000 2.163 229 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 229 Y C 2.227 178.193 175.900 0.109 0.000 1.136 229 Y CA 1.845 60.045 58.100 0.165 0.000 1.147 229 Y CB 0.083 38.725 38.460 0.303 0.000 0.987 229 Y HN 0.225 nan 8.280 nan 0.000 0.509 230 D N -0.859 119.686 120.400 0.241 0.000 2.240 230 D HA -0.030 4.610 4.640 -0.000 0.000 0.206 230 D C -0.025 176.312 176.300 0.061 0.000 0.963 230 D CA 0.857 54.934 54.000 0.129 0.000 0.863 230 D CB -0.059 40.829 40.800 0.146 0.000 0.973 230 D HN 0.335 nan 8.370 nan 0.000 0.501 231 N N 1.527 120.270 118.700 0.072 0.000 2.757 231 N HA 0.167 4.907 4.740 -0.000 0.000 0.296 231 N C -2.672 172.885 175.510 0.077 0.000 1.874 231 N CA -0.841 52.241 53.050 0.053 0.000 0.885 231 N CB 1.989 40.499 38.487 0.038 0.000 1.242 231 N HN 0.116 nan 8.380 nan 0.000 0.488 232 P HA 0.007 nan 4.420 nan 0.000 0.271 232 P C 1.132 178.560 177.300 0.214 0.000 1.216 232 P CA -0.173 63.002 63.100 0.126 0.000 0.776 232 P CB 2.080 33.850 31.700 0.117 0.000 0.881 233 V N 1.870 121.868 119.914 0.140 0.000 3.041 233 V HA -0.054 4.066 4.120 -0.000 0.000 0.260 233 V C 0.946 177.175 176.094 0.225 0.000 1.105 233 V CA 2.054 64.456 62.300 0.170 0.000 1.125 233 V CB -0.339 31.530 31.823 0.077 0.000 0.730 233 V HN 0.897 nan 8.190 nan 0.000 0.479 234 S N -2.108 113.587 115.700 -0.009 0.000 2.656 234 S HA 0.366 4.836 4.470 -0.000 0.000 0.273 234 S C 0.148 174.174 174.600 -0.956 0.000 1.168 234 S CA -0.078 57.797 58.200 -0.543 0.000 0.817 234 S CB 1.327 64.356 63.200 -0.285 0.000 1.146 234 S HN -0.045 nan 8.310 nan 0.000 0.475 235 I N 1.340 121.156 120.570 -1.256 0.000 2.439 235 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 235 I C 2.609 178.523 176.117 -0.338 0.000 1.139 235 I CA 1.588 62.437 61.300 -0.752 0.000 1.438 235 I CB -0.507 37.165 38.000 -0.547 0.000 1.085 235 I HN 0.911 nan 8.210 nan 0.000 0.427 236 Q N -0.310 119.324 119.800 -0.276 0.000 2.084 236 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 236 Q C 2.183 178.118 176.000 -0.109 0.000 0.978 236 Q CA 2.152 57.867 55.803 -0.147 0.000 0.844 236 Q CB -0.045 28.626 28.738 -0.112 0.000 0.898 236 Q HN 0.393 nan 8.270 nan 0.000 0.426 237 V N 1.053 120.894 119.914 -0.122 0.000 2.407 237 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 237 V C 2.375 178.440 176.094 -0.048 0.000 1.055 237 V CA 1.655 63.916 62.300 -0.065 0.000 1.049 237 V CB -1.009 30.785 31.823 -0.048 0.000 0.662 237 V HN 0.539 nan 8.190 nan 0.000 0.455 238 A N 0.749 123.520 122.820 -0.082 0.000 1.908 238 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 238 A C 2.516 180.070 177.584 -0.050 0.000 1.181 238 A CA 2.526 54.526 52.037 -0.060 0.000 0.627 238 A CB -0.700 18.270 19.000 -0.050 0.000 0.818 238 A HN 0.699 nan 8.150 nan 0.000 0.445 239 S N -0.698 114.977 115.700 -0.041 0.000 2.446 239 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 239 S C 1.800 176.421 174.600 0.036 0.000 1.016 239 S CA 0.916 59.117 58.200 0.001 0.000 0.943 239 S CB -0.500 62.700 63.200 -0.001 0.000 0.786 239 S HN 0.411 nan 8.310 nan 0.000 0.508 240 L N 0.119 121.357 121.223 0.025 0.000 2.093 240 L HA 0.142 4.482 4.340 -0.000 0.000 0.208 240 L C 2.361 179.284 176.870 0.087 0.000 1.085 240 L CA 0.870 55.739 54.840 0.049 0.000 0.755 240 L CB -0.306 41.768 42.059 0.024 0.000 0.904 240 L HN 0.325 nan 8.230 nan 0.000 0.435 241 I N -0.808 119.824 120.570 0.103 0.000 3.419 241 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 241 I C 0.756 177.090 176.117 0.362 0.000 1.268 241 I CA 0.220 61.650 61.300 0.216 0.000 1.414 241 I CB 0.090 38.213 38.000 0.206 0.000 1.074 241 I HN 0.092 nan 8.210 nan 0.000 0.457 242 G N -0.397 108.532 108.800 0.215 0.000 2.368 242 G HA2 0.146 4.106 3.960 -0.000 0.000 0.293 242 G HA3 0.146 4.106 3.960 -0.000 0.000 0.293 242 G C -1.296 173.684 174.900 0.133 0.000 1.467 242 G CA -0.866 44.382 45.100 0.246 0.000 0.804 242 G HN 0.007 nan 8.290 nan 0.000 0.535 243 E N -0.557 119.754 120.200 0.185 0.000 2.442 243 E HA 0.365 4.715 4.350 -0.000 0.000 0.262 243 E C -0.472 176.193 176.600 0.108 0.000 1.004 243 E CA 0.549 57.075 56.400 0.210 0.000 0.928 243 E CB 1.347 31.256 29.700 0.347 0.000 0.937 243 E HN 0.451 nan 8.360 nan 0.000 0.446 244 I N 2.287 122.909 120.570 0.088 0.000 2.828 244 I HA 0.131 4.301 4.170 -0.000 0.000 0.295 244 I C -1.422 174.646 176.117 -0.082 0.000 1.459 244 I CA -0.721 60.552 61.300 -0.046 0.000 1.015 244 I CB 1.974 39.937 38.000 -0.061 0.000 1.345 244 I HN 0.400 nan 8.210 nan 0.000 0.449 245 N N 5.657 124.232 118.700 -0.208 0.000 2.472 245 N HA 0.280 5.020 4.740 -0.000 0.000 0.277 245 N C -1.325 174.128 175.510 -0.095 0.000 1.081 245 N CA -0.214 52.722 53.050 -0.191 0.000 0.973 245 N CB 1.283 39.601 38.487 -0.283 0.000 1.105 245 N HN 0.512 nan 8.380 nan 0.000 0.470 246 E N 2.307 122.480 120.200 -0.046 0.000 2.129 246 E HA 0.394 4.744 4.350 -0.000 0.000 0.268 246 E C -0.698 175.876 176.600 -0.043 0.000 0.900 246 E CA -0.695 55.681 56.400 -0.041 0.000 0.755 246 E CB 1.378 31.065 29.700 -0.022 0.000 1.117 246 E HN 0.200 nan 8.360 nan 0.000 0.410 247 L N 2.034 123.212 121.223 -0.075 0.000 2.381 247 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 247 L C -0.074 176.760 176.870 -0.060 0.000 0.997 247 L CA -0.735 54.063 54.840 -0.070 0.000 0.818 247 L CB 1.444 43.435 42.059 -0.114 0.000 1.310 247 L HN 0.617 nan 8.230 nan 0.000 0.416 248 E N 0.511 120.696 120.200 -0.026 0.000 2.151 248 E HA 0.696 5.046 4.350 -0.000 0.000 0.275 248 E C -0.619 175.980 176.600 -0.002 0.000 0.936 248 E CA -0.419 55.974 56.400 -0.012 0.000 0.777 248 E CB 1.871 31.570 29.700 -0.001 0.000 1.108 248 E HN 0.825 nan 8.360 nan 0.000 0.401 249 G N 1.607 110.408 108.800 0.001 0.000 2.766 249 G HA2 0.606 4.566 3.960 -0.000 0.000 0.288 249 G HA3 0.606 4.566 3.960 -0.000 0.000 0.288 249 G C -1.288 173.625 174.900 0.022 0.000 1.408 249 G CA -0.497 44.616 45.100 0.022 0.000 0.852 249 G HN 0.594 nan 8.290 nan 0.000 0.487 250 K N -0.344 120.074 120.400 0.030 0.000 2.172 250 K HA 0.715 5.035 4.320 -0.000 0.000 0.276 250 K C -0.243 176.374 176.600 0.027 0.000 1.013 250 K CA -0.617 55.684 56.287 0.024 0.000 0.913 250 K CB 1.529 34.042 32.500 0.022 0.000 1.055 250 K HN 0.758 nan 8.250 nan 0.000 0.461 251 V N 3.376 123.302 119.914 0.020 0.000 2.432 251 V HA 0.444 4.564 4.120 -0.000 0.000 0.271 251 V C 0.931 177.035 176.094 0.017 0.000 1.046 251 V CA 0.354 62.665 62.300 0.019 0.000 0.945 251 V CB 0.708 32.538 31.823 0.012 0.000 0.992 251 V HN 1.152 nan 8.190 nan 0.000 0.471 252 T N 1.388 115.953 114.554 0.019 0.000 2.724 252 T HA 0.306 4.656 4.350 -0.000 0.000 0.274 252 T C 0.990 175.697 174.700 0.010 0.000 0.984 252 T CA -0.344 61.764 62.100 0.013 0.000 1.024 252 T CB 1.324 70.200 68.868 0.014 0.000 1.320 252 T HN 0.511 nan 8.240 nan 0.000 0.555 253 N N 0.047 118.751 118.700 0.007 0.000 2.457 253 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 253 N C 1.540 177.052 175.510 0.004 0.000 1.050 253 N CA 1.191 54.243 53.050 0.004 0.000 0.906 253 N CB -0.432 38.056 38.487 0.002 0.000 0.968 253 N HN 0.877 nan 8.380 nan 0.000 0.445 254 E N 0.920 121.123 120.200 0.005 0.000 2.400 254 E HA 0.402 4.752 4.350 -0.000 0.000 0.195 254 E C 1.105 177.711 176.600 0.010 0.000 1.012 254 E CA 0.582 56.984 56.400 0.002 0.000 0.875 254 E CB -0.132 29.566 29.700 -0.004 0.000 0.859 254 E HN 0.659 nan 8.360 nan 0.000 0.498 255 G N -1.524 107.289 108.800 0.020 0.000 2.270 255 G HA2 0.120 4.080 3.960 -0.000 0.000 0.268 255 G HA3 0.120 4.080 3.960 -0.000 0.000 0.268 255 G C -0.797 174.138 174.900 0.058 0.000 1.312 255 G CA -0.299 44.825 45.100 0.039 0.000 1.050 255 G HN 0.665 nan 8.290 nan 0.000 0.474 256 V N 0.979 120.955 119.914 0.103 0.000 2.405 256 V HA 0.433 4.553 4.120 -0.000 0.000 0.264 256 V C 0.650 176.847 176.094 0.171 0.000 1.048 256 V CA -0.310 62.064 62.300 0.123 0.000 0.966 256 V CB 0.781 32.678 31.823 0.123 0.000 1.015 256 V HN 0.695 nan 8.190 nan 0.000 0.477 257 V N 7.347 127.324 119.914 0.105 0.000 2.439 257 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 257 V C 0.071 176.225 176.094 0.101 0.000 1.039 257 V CA -0.276 62.080 62.300 0.093 0.000 0.913 257 V CB 1.550 33.401 31.823 0.046 0.000 0.983 257 V HN 0.707 nan 8.190 nan 0.000 0.460 258 I N 4.683 125.327 120.570 0.122 0.000 2.649 258 I HA 0.529 4.699 4.170 -0.000 0.000 0.275 258 I C 0.832 176.997 176.117 0.080 0.000 1.153 258 I CA -0.042 61.325 61.300 0.112 0.000 1.069 258 I CB 1.087 39.194 38.000 0.178 0.000 1.227 258 I HN 0.860 nan 8.210 nan 0.000 0.505 259 G N 4.372 113.200 108.800 0.047 0.000 2.561 259 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.289 259 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.289 259 G C 0.775 175.682 174.900 0.013 0.000 1.169 259 G CA 0.564 45.681 45.100 0.028 0.000 0.980 259 G HN 0.731 nan 8.290 nan 0.000 0.550 260 S N 0.247 115.947 115.700 -0.001 0.000 2.603 260 S HA 0.476 4.946 4.470 -0.000 0.000 0.220 260 S C 0.986 175.552 174.600 -0.057 0.000 0.967 260 S CA 0.575 58.759 58.200 -0.027 0.000 0.920 260 S CB -0.056 63.124 63.200 -0.033 0.000 0.773 260 S HN 0.640 nan 8.310 nan 0.000 0.529 261 L N 1.685 122.883 121.223 -0.041 0.000 2.309 261 L HA 0.741 5.081 4.340 -0.000 0.000 0.282 261 L C 0.489 177.287 176.870 -0.119 0.000 1.036 261 L CA -0.656 54.106 54.840 -0.130 0.000 0.806 261 L CB 1.374 43.381 42.059 -0.086 0.000 1.220 261 L HN 0.282 nan 8.230 nan 0.000 0.429 262 R N 3.156 123.490 120.500 -0.277 0.000 2.483 262 R HA 0.593 4.933 4.340 -0.000 0.000 0.303 262 R C -1.487 174.639 176.300 -0.290 0.000 0.987 262 R CA -0.519 55.489 56.100 -0.154 0.000 0.881 262 R CB 0.740 30.981 30.300 -0.097 0.000 1.177 262 R HN 0.415 nan 8.270 nan 0.000 0.451 263 F N 4.470 124.407 119.950 -0.021 0.000 2.391 263 F HA 0.393 4.920 4.527 -0.000 0.000 0.359 263 F C -1.365 174.421 175.800 -0.023 0.000 1.122 263 F CA -2.757 55.231 58.000 -0.021 0.000 1.120 263 F CB 2.387 41.375 39.000 -0.020 0.000 1.142 263 F HN 0.409 nan 8.300 nan 0.000 0.483 264 P HA 0.034 nan 4.420 nan 0.000 0.235 264 P C -0.696 176.633 177.300 0.048 0.000 1.720 264 P CA 0.478 63.606 63.100 0.047 0.000 1.003 264 P CB -0.174 31.536 31.700 0.018 0.000 1.968 265 V N -1.716 118.230 119.914 0.055 0.000 3.232 265 V HA 0.880 5.000 4.120 -0.000 0.000 0.303 265 V C -0.779 175.320 176.094 0.007 0.000 1.311 265 V CA -1.095 61.215 62.300 0.017 0.000 1.061 265 V CB 2.009 33.831 31.823 -0.002 0.000 1.085 265 V HN 0.316 nan 8.190 nan 0.000 0.447 266 S N 0.189 115.879 115.700 -0.016 0.000 2.596 266 S HA 0.972 5.442 4.470 -0.000 0.000 0.270 266 S C -0.880 173.701 174.600 -0.030 0.000 1.155 266 S CA -0.231 57.960 58.200 -0.015 0.000 0.827 266 S CB 1.435 64.632 63.200 -0.006 0.000 1.130 266 S HN 2.462 nan 8.310 nan 0.000 0.467 267 V N -1.924 117.977 119.914 -0.021 0.000 2.777 267 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 267 V C -0.239 175.851 176.094 -0.007 0.000 1.112 267 V CA -0.889 61.399 62.300 -0.021 0.000 0.917 267 V CB 1.371 33.179 31.823 -0.024 0.000 1.018 267 V HN 0.925 nan 8.190 nan 0.000 0.426 268 S N 3.106 118.803 115.700 -0.005 0.000 3.106 268 S HA 0.385 4.855 4.470 -0.000 0.000 0.304 268 S C 0.303 174.906 174.600 0.005 0.000 1.118 268 S CA 0.964 59.164 58.200 0.001 0.000 1.403 268 S CB -0.833 62.367 63.200 0.001 0.000 1.555 268 S HN 1.283 nan 8.310 nan 0.000 0.584 269 S N 0.566 116.270 115.700 0.006 0.000 2.597 269 S HA 0.488 4.958 4.470 -0.000 0.000 0.274 269 S C 0.605 175.211 174.600 0.010 0.000 1.132 269 S CA -0.022 58.184 58.200 0.010 0.000 0.835 269 S CB 0.466 63.675 63.200 0.015 0.000 1.092 269 S HN 0.472 nan 8.310 nan 0.000 0.457 270 D N 2.355 122.761 120.400 0.010 0.000 2.084 270 D HA 0.133 4.773 4.640 -0.000 0.000 0.196 270 D C 0.873 177.180 176.300 0.012 0.000 0.985 270 D CA 1.141 55.147 54.000 0.010 0.000 0.826 270 D CB -0.163 nan 40.800 nan 0.000 0.978 270 D HN 0.587 nan 8.370 nan 0.000 0.456 271 R N -1.107 119.401 120.500 0.013 0.000 2.828 271 R HA 0.773 5.113 4.340 -0.000 0.000 0.264 271 R C -0.955 175.356 176.300 0.017 0.000 1.022 271 R CA -0.349 55.760 56.100 0.015 0.000 1.021 271 R CB 2.307 32.615 30.300 0.014 0.000 1.163 271 R HN 0.421 nan 8.270 nan 0.000 0.494 272 A N 1.676 124.505 122.820 0.015 0.000 2.498 272 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 272 A C -0.831 176.763 177.584 0.017 0.000 1.075 272 A CA -0.758 51.290 52.037 0.018 0.000 0.714 272 A CB 1.294 20.294 19.000 0.001 0.000 1.299 272 A HN 0.611 nan 8.150 nan 0.000 0.407 273 I N 2.223 122.826 120.570 0.055 0.000 2.359 273 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 273 I C -0.630 175.516 176.117 0.049 0.000 0.987 273 I CA -0.481 60.855 61.300 0.060 0.000 1.225 273 I CB 1.262 39.327 38.000 0.108 0.000 1.366 273 I HN 0.408 nan 8.210 nan 0.000 0.466 274 I N 4.802 125.331 120.570 -0.068 0.000 2.377 274 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 274 I C 0.454 176.499 176.117 -0.121 0.000 0.987 274 I CA -0.198 60.988 61.300 -0.190 0.000 1.185 274 I CB 1.646 39.331 38.000 -0.524 0.000 1.341 274 I HN 0.595 nan 8.210 nan 0.000 0.455 275 G N 6.467 115.237 108.800 -0.049 0.000 2.487 275 G HA2 0.629 4.589 3.960 -0.000 0.000 0.314 275 G HA3 0.629 4.589 3.960 -0.000 0.000 0.314 275 G C -1.361 173.492 174.900 -0.078 0.000 1.267 275 G CA -0.259 44.832 45.100 -0.014 0.000 0.937 275 G HN 0.426 nan 8.290 nan 0.000 0.481 276 I N 1.774 122.281 120.570 -0.104 0.000 2.468 276 I HA 0.448 4.618 4.170 -0.000 0.000 0.285 276 I C 0.170 176.231 176.117 -0.093 0.000 1.039 276 I CA -0.901 60.357 61.300 -0.070 0.000 1.074 276 I CB 1.384 39.372 38.000 -0.021 0.000 1.228 276 I HN 0.450 nan 8.210 nan 0.000 0.436 277 R N 8.344 128.806 120.500 -0.064 0.000 2.594 277 R HA 0.281 4.621 4.340 -0.000 0.000 0.272 277 R C -1.604 174.670 176.300 -0.044 0.000 1.074 277 R CA -1.230 54.831 56.100 -0.066 0.000 1.105 277 R CB 0.210 30.492 30.300 -0.031 0.000 1.008 277 R HN 0.456 nan 8.270 nan 0.000 0.472 278 P HA -0.262 nan 4.420 nan 0.000 0.216 278 P C 0.839 178.214 177.300 0.125 0.000 1.153 278 P CA 1.565 64.618 63.100 -0.078 0.000 0.858 278 P CB 0.041 31.753 31.700 0.020 0.000 0.789 279 E N 0.117 120.441 120.200 0.206 0.000 2.401 279 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 279 E C 0.440 177.200 176.600 0.267 0.000 1.023 279 E CA 1.019 57.565 56.400 0.244 0.000 0.859 279 E CB -0.871 28.960 29.700 0.218 0.000 0.780 279 E HN 0.270 nan 8.360 nan 0.000 0.523 280 D N 1.090 121.618 120.400 0.213 0.000 2.358 280 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 280 D C -0.287 176.258 176.300 0.408 0.000 1.123 280 D CA 0.001 54.141 54.000 0.234 0.000 0.833 280 D CB 0.894 41.757 40.800 0.104 0.000 0.946 280 D HN -0.014 nan 8.370 nan 0.000 0.505 281 V N 0.614 120.752 119.914 0.373 0.000 2.680 281 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 281 V C -0.076 176.087 176.094 0.114 0.000 1.052 281 V CA -0.877 61.597 62.300 0.290 0.000 0.908 281 V CB 3.067 34.962 31.823 0.120 0.000 1.001 281 V HN -0.186 nan 8.190 nan 0.000 0.431 282 K N 4.076 124.404 120.400 -0.119 0.000 2.482 282 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 282 K C -1.662 174.833 176.600 -0.176 0.000 0.936 282 K CA -0.634 55.414 56.287 -0.397 0.000 0.791 282 K CB 1.732 33.500 32.500 -1.220 0.000 1.213 282 K HN 0.614 nan 8.250 nan 0.000 0.428 283 L N 1.878 123.031 121.223 -0.115 0.000 2.334 283 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 283 L C -0.004 176.821 176.870 -0.075 0.000 1.036 283 L CA -0.756 54.060 54.840 -0.039 0.000 0.807 283 L CB 1.762 43.816 42.059 -0.009 0.000 1.231 283 L HN 0.607 nan 8.230 nan 0.000 0.438 284 S N 0.434 116.123 115.700 -0.018 0.000 2.550 284 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 284 S C -0.078 174.515 174.600 -0.011 0.000 1.145 284 S CA -0.590 57.577 58.200 -0.055 0.000 0.852 284 S CB 2.087 65.233 63.200 -0.091 0.000 1.119 284 S HN 0.635 nan 8.310 nan 0.000 0.465 285 K N 1.631 122.009 120.400 -0.037 0.000 2.356 285 K HA 0.301 4.621 4.320 -0.000 0.000 0.195 285 K C 0.430 177.023 176.600 -0.012 0.000 1.037 285 K CA 1.298 57.572 56.287 -0.021 0.000 1.014 285 K CB 0.090 32.573 32.500 -0.028 0.000 0.815 285 K HN 0.767 nan 8.250 nan 0.000 0.507 286 D N -0.815 119.574 120.400 -0.018 0.000 2.490 286 D HA 0.457 5.097 4.640 -0.000 0.000 0.232 286 D C -0.723 175.591 176.300 0.023 0.000 1.053 286 D CA -0.729 53.266 54.000 -0.008 0.000 0.914 286 D CB 1.399 42.178 40.800 -0.035 0.000 1.431 286 D HN -0.100 nan 8.370 nan 0.000 0.483 287 V N 0.675 120.616 119.914 0.044 0.000 2.694 287 V HA 0.164 4.284 4.120 -0.000 0.000 0.306 287 V C 0.491 176.575 176.094 -0.016 0.000 1.054 287 V CA 0.282 62.641 62.300 0.099 0.000 1.161 287 V CB 0.695 32.565 31.823 0.078 0.000 0.916 287 V HN 0.596 nan 8.190 nan 0.000 0.490 288 I N 4.813 125.318 120.570 -0.108 0.000 2.312 288 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 288 I C 0.116 176.153 176.117 -0.133 0.000 1.008 288 I CA -0.710 60.394 61.300 -0.326 0.000 1.226 288 I CB 1.361 38.811 38.000 -0.917 0.000 1.371 288 I HN 0.481 nan 8.210 nan 0.000 0.468 289 K N 6.268 126.626 120.400 -0.070 0.000 2.284 289 K HA 0.333 4.653 4.320 -0.000 0.000 0.287 289 K C -1.164 175.435 176.600 -0.001 0.000 1.081 289 K CA 0.179 56.459 56.287 -0.011 0.000 0.910 289 K CB 0.309 32.804 32.500 -0.007 0.000 1.088 289 K HN 0.493 nan 8.250 nan 0.000 0.478 290 D N 3.270 123.693 120.400 0.038 0.000 2.145 290 D HA 0.011 4.651 4.640 -0.000 0.000 0.157 290 D C -0.386 175.968 176.300 0.090 0.000 1.106 290 D CA -0.289 53.753 54.000 0.069 0.000 0.890 290 D CB 0.599 41.471 40.800 0.119 0.000 3.058 290 D HN 0.501 nan 8.370 nan 0.000 0.495 291 D N 0.777 121.207 120.400 0.051 0.000 2.263 291 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 291 D C 1.838 178.145 176.300 0.011 0.000 0.971 291 D CA 1.872 55.893 54.000 0.034 0.000 0.867 291 D CB 0.447 41.253 40.800 0.010 0.000 0.929 291 D HN 0.368 nan 8.370 nan 0.000 0.492 292 S N -1.580 114.105 115.700 -0.025 0.000 2.428 292 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 292 S C 0.454 174.877 174.600 -0.295 0.000 1.014 292 S CA 0.053 58.141 58.200 -0.187 0.000 0.957 292 S CB -0.278 62.761 63.200 -0.268 0.000 0.784 292 S HN 0.218 nan 8.310 nan 0.000 0.499 293 W N 1.194 122.509 121.300 0.026 0.000 2.520 293 W HA 0.651 5.311 4.660 0.000 0.000 0.323 293 W C -0.561 176.081 176.519 0.204 0.000 1.062 293 W CA -1.069 56.328 57.345 0.087 0.000 1.215 293 W CB 0.968 30.413 29.460 -0.025 0.000 1.340 293 W HN -0.007 nan 8.180 nan 0.000 0.516 294 I N 4.713 125.572 120.570 0.481 0.000 2.406 294 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 294 I C -0.381 175.826 176.117 0.150 0.000 0.999 294 I CA -1.266 60.204 61.300 0.283 0.000 1.124 294 I CB 1.111 39.180 38.000 0.116 0.000 1.289 294 I HN 0.217 nan 8.210 nan 0.000 0.441 295 L N 8.045 129.203 121.223 -0.108 0.000 2.361 295 L HA 0.192 4.532 4.340 -0.000 0.000 0.278 295 L C 0.821 177.472 176.870 -0.365 0.000 1.113 295 L CA 0.371 54.843 54.840 -0.614 0.000 0.849 295 L CB 0.995 42.684 42.059 -0.616 0.000 1.155 295 L HN 0.520 nan 8.230 nan 0.000 0.452 296 V N 2.202 121.870 119.914 -0.411 0.000 3.643 296 V HA 0.809 4.929 4.120 -0.000 0.000 0.280 296 V C 0.798 176.676 176.094 -0.361 0.000 1.351 296 V CA 0.395 62.436 62.300 -0.430 0.000 1.073 296 V CB -0.835 30.558 31.823 -0.716 0.000 0.863 296 V HN 1.156 nan 8.190 nan 0.000 0.436 297 G N 1.082 109.692 108.800 -0.316 0.000 2.359 297 G HA2 0.143 4.103 3.960 -0.000 0.000 0.303 297 G HA3 0.143 4.103 3.960 -0.000 0.000 0.303 297 G C -1.075 173.716 174.900 -0.182 0.000 1.293 297 G CA -0.554 44.414 45.100 -0.220 0.000 0.964 297 G HN 0.627 nan 8.290 nan 0.000 0.531 298 K N -0.449 119.880 120.400 -0.119 0.000 2.098 298 K HA 0.808 5.128 4.320 -0.000 0.000 0.261 298 K C 0.405 176.972 176.600 -0.055 0.000 0.987 298 K CA -0.260 55.978 56.287 -0.082 0.000 0.916 298 K CB 1.998 34.462 32.500 -0.059 0.000 1.039 298 K HN 1.297 nan 8.250 nan 0.000 0.455 299 G N 0.421 109.199 108.800 -0.036 0.000 2.766 299 G HA2 0.475 4.435 3.960 -0.000 0.000 0.288 299 G HA3 0.475 4.435 3.960 -0.000 0.000 0.288 299 G C -1.775 173.121 174.900 -0.007 0.000 1.408 299 G CA -0.852 44.239 45.100 -0.015 0.000 0.852 299 G HN 0.547 nan 8.290 nan 0.000 0.487 300 K N -0.054 120.349 120.400 0.005 0.000 2.427 300 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 300 K C -0.898 175.712 176.600 0.016 0.000 0.931 300 K CA -0.623 55.668 56.287 0.007 0.000 0.793 300 K CB 2.489 34.994 32.500 0.009 0.000 1.211 300 K HN 0.282 nan 8.250 nan 0.000 0.426 301 V N 5.316 125.239 119.914 0.016 0.000 2.572 301 V HA 0.034 4.154 4.120 -0.000 0.000 0.291 301 V C 1.163 177.276 176.094 0.031 0.000 1.039 301 V CA 0.227 62.542 62.300 0.025 0.000 1.055 301 V CB 0.966 32.800 31.823 0.019 0.000 0.969 301 V HN 0.935 nan 8.190 nan 0.000 0.482 302 K N 4.298 124.722 120.400 0.039 0.000 2.313 302 K HA 0.402 4.722 4.320 -0.000 0.000 0.197 302 K C 0.081 176.705 176.600 0.040 0.000 1.061 302 K CA 0.175 56.484 56.287 0.037 0.000 0.980 302 K CB 1.097 33.619 32.500 0.038 0.000 0.888 302 K HN 0.437 nan 8.250 nan 0.000 0.502 303 V N 0.743 120.686 119.914 0.049 0.000 3.167 303 V HA 0.453 4.573 4.120 -0.000 0.000 0.293 303 V C -2.082 174.054 176.094 0.070 0.000 1.379 303 V CA -0.953 61.379 62.300 0.053 0.000 1.019 303 V CB 2.101 33.951 31.823 0.045 0.000 1.115 303 V HN 0.303 nan 8.190 nan 0.000 0.442 304 I N 3.310 123.931 120.570 0.084 0.000 2.608 304 I HA 0.922 5.092 4.170 -0.000 0.000 0.295 304 I C 0.071 176.281 176.117 0.154 0.000 1.049 304 I CA 0.003 61.379 61.300 0.126 0.000 1.063 304 I CB 2.011 40.091 38.000 0.133 0.000 1.248 304 I HN 0.853 nan 8.210 nan 0.000 0.424 305 G N 4.573 113.493 108.800 0.199 0.000 2.730 305 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 305 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 305 G C -2.422 172.671 174.900 0.322 0.000 1.341 305 G CA -0.403 44.819 45.100 0.204 0.000 0.932 305 G HN 0.521 nan 8.290 nan 0.000 0.481 306 Y N -0.007 120.340 120.300 0.079 0.000 2.361 306 Y HA 0.681 5.231 4.550 -0.000 0.000 0.328 306 Y C -0.709 175.158 175.900 -0.055 0.000 1.044 306 Y CA -0.743 57.339 58.100 -0.030 0.000 1.085 306 Y CB 1.900 40.309 38.460 -0.083 0.000 1.194 306 Y HN 0.607 nan 8.280 nan 0.000 0.438 307 Q N 3.421 122.879 119.800 -0.570 0.000 2.403 307 Q HA 0.469 4.809 4.340 -0.000 0.000 0.267 307 Q C -0.064 175.645 176.000 -0.485 0.000 0.991 307 Q CA -0.118 55.391 55.803 -0.491 0.000 0.906 307 Q CB 1.948 30.570 28.738 -0.193 0.000 1.422 307 Q HN 1.239 nan 8.270 nan 0.000 0.400 308 G N 1.232 109.773 108.800 -0.432 0.000 2.221 308 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.265 308 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.265 308 G C 0.713 175.406 174.900 -0.344 0.000 1.041 308 G CA 0.721 45.633 45.100 -0.314 0.000 0.807 308 G HN 1.617 nan 8.290 nan 0.000 0.502 309 G N -1.931 106.543 108.800 -0.545 0.000 2.187 309 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.261 309 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.261 309 G C 0.312 175.076 174.900 -0.228 0.000 1.000 309 G CA 0.993 45.888 45.100 -0.343 0.000 0.718 309 G HN 1.435 nan 8.290 nan 0.000 0.519 310 L N -1.239 119.746 121.223 -0.396 0.000 2.333 310 L HA 0.759 5.099 4.340 -0.000 0.000 0.263 310 L C -0.029 176.778 176.870 -0.105 0.000 1.014 310 L CA -1.367 53.388 54.840 -0.142 0.000 0.820 310 L CB 1.642 43.677 42.059 -0.039 0.000 1.352 310 L HN 0.012 nan 8.230 nan 0.000 0.421 311 F N 0.950 121.096 119.950 0.326 0.000 2.385 311 F HA 0.463 4.990 4.527 -0.000 0.000 0.336 311 F C 0.429 176.403 175.800 0.291 0.000 1.100 311 F CA -0.416 57.774 58.000 0.316 0.000 1.116 311 F CB 1.073 40.206 39.000 0.222 0.000 1.166 311 F HN 0.258 nan 8.300 nan 0.000 0.511 312 R N 4.747 125.488 120.500 0.401 0.000 2.275 312 R HA 0.531 4.871 4.340 -0.000 0.000 0.326 312 R C -1.403 174.990 176.300 0.155 0.000 0.973 312 R CA -0.350 55.875 56.100 0.209 0.000 0.854 312 R CB 0.347 30.732 30.300 0.141 0.000 1.156 312 R HN 0.717 nan 8.270 nan 0.000 0.487 313 I N 3.548 124.194 120.570 0.127 0.000 2.336 313 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 313 I C -0.096 176.083 176.117 0.105 0.000 0.991 313 I CA -0.555 60.811 61.300 0.110 0.000 1.227 313 I CB 2.122 40.178 38.000 0.095 0.000 1.366 313 I HN 0.452 nan 8.210 nan 0.000 0.466 314 T N 7.408 122.021 114.554 0.099 0.000 2.779 314 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 314 T C -0.167 174.580 174.700 0.079 0.000 0.987 314 T CA -0.412 61.757 62.100 0.114 0.000 0.966 314 T CB 1.128 70.057 68.868 0.102 0.000 0.933 314 T HN 0.501 nan 8.240 nan 0.000 0.442 315 I N 0.508 121.122 120.570 0.074 0.000 3.002 315 I HA 0.886 5.056 4.170 -0.000 0.000 0.310 315 I C -0.262 175.887 176.117 0.052 0.000 1.087 315 I CA -1.006 60.325 61.300 0.052 0.000 1.017 315 I CB 2.640 40.663 38.000 0.039 0.000 1.226 315 I HN 0.614 nan 8.210 nan 0.000 0.443 316 T N 0.709 115.288 114.554 0.041 0.000 2.924 316 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 316 T C -2.864 171.856 174.700 0.033 0.000 1.045 316 T CA -2.108 60.017 62.100 0.041 0.000 1.015 316 T CB 1.630 70.520 68.868 0.036 0.000 1.103 316 T HN 0.462 nan 8.240 nan 0.000 0.496 317 P HA 0.349 nan 4.420 nan 0.000 0.272 317 P C -0.496 176.813 177.300 0.016 0.000 1.240 317 P CA -0.745 62.371 63.100 0.026 0.000 0.791 317 P CB 0.274 32.000 31.700 0.044 0.000 0.978 318 L N 0.507 121.732 121.223 0.004 0.000 2.467 318 L HA 0.236 4.576 4.340 -0.000 0.000 0.270 318 L C 1.529 178.404 176.870 0.007 0.000 1.205 318 L CA 1.870 56.712 54.840 0.002 0.000 0.828 318 L CB -1.426 40.629 42.059 -0.007 0.000 1.101 318 L HN 0.805 nan 8.230 nan 0.000 0.479 319 D N 0.747 121.152 120.400 0.008 0.000 2.708 319 D HA -0.055 4.585 4.640 -0.000 0.000 0.236 319 D C 0.380 176.689 176.300 0.016 0.000 1.146 319 D CA 0.964 54.970 54.000 0.010 0.000 0.662 319 D CB -1.498 39.306 40.800 0.007 0.000 1.059 319 D HN 0.748 nan 8.370 nan 0.000 0.428 320 S N -2.344 113.367 115.700 0.019 0.000 2.587 320 S HA 0.599 5.069 4.470 -0.000 0.000 0.269 320 S C -0.175 174.441 174.600 0.026 0.000 1.154 320 S CA 0.353 58.567 58.200 0.025 0.000 0.824 320 S CB 1.805 65.025 63.200 0.033 0.000 1.118 320 S HN 0.348 nan 8.310 nan 0.000 0.462 321 E N 0.358 120.574 120.200 0.027 0.000 2.562 321 E HA 0.178 4.528 4.350 -0.000 0.000 0.214 321 E C -0.572 176.048 176.600 0.034 0.000 0.979 321 E CA -0.250 56.167 56.400 0.028 0.000 1.002 321 E CB 0.458 30.172 29.700 0.024 0.000 1.048 321 E HN 0.485 nan 8.360 nan 0.000 0.488 322 E N 1.981 122.203 120.200 0.036 0.000 2.415 322 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 322 E C -0.265 176.365 176.600 0.049 0.000 0.995 322 E CA 0.578 57.001 56.400 0.039 0.000 0.915 322 E CB 0.659 30.381 29.700 0.036 0.000 0.951 322 E HN 0.225 nan 8.360 nan 0.000 0.449 323 E N 2.110 122.344 120.200 0.056 0.000 2.242 323 E HA 0.500 4.850 4.350 -0.000 0.000 0.275 323 E C -0.151 176.490 176.600 0.069 0.000 1.002 323 E CA -0.505 55.941 56.400 0.076 0.000 0.841 323 E CB 1.351 31.115 29.700 0.105 0.000 1.109 323 E HN 0.328 nan 8.360 nan 0.000 0.394 324 I N 3.316 123.928 120.570 0.070 0.000 2.512 324 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 324 I C -0.919 175.223 176.117 0.042 0.000 1.069 324 I CA -0.850 60.452 61.300 0.003 0.000 1.056 324 I CB 0.837 38.846 38.000 0.015 0.000 1.229 324 I HN 0.429 nan 8.210 nan 0.000 0.429 325 F N 3.726 123.657 119.950 -0.033 0.000 2.556 325 F HA 0.932 5.459 4.527 0.000 0.000 0.327 325 F C -0.249 175.463 175.800 -0.147 0.000 1.059 325 F CA -0.742 57.200 58.000 -0.095 0.000 0.953 325 F CB 1.894 40.813 39.000 -0.135 0.000 1.227 325 F HN 0.354 nan 8.300 nan 0.000 0.478 326 T N 0.547 115.099 114.554 -0.003 0.000 2.792 326 T HA 0.535 4.885 4.350 -0.000 0.000 0.303 326 T C -2.078 172.541 174.700 -0.135 0.000 1.310 326 T CA -0.648 61.393 62.100 -0.098 0.000 1.007 326 T CB 0.862 69.731 68.868 0.001 0.000 1.335 326 T HN 0.607 nan 8.240 nan 0.000 0.504 327 Y N 0.725 121.154 120.300 0.214 0.000 2.446 327 Y HA 0.739 5.289 4.550 -0.000 0.000 0.338 327 Y C 0.536 176.545 175.900 0.182 0.000 1.055 327 Y CA -0.538 57.682 58.100 0.201 0.000 1.101 327 Y CB 2.296 40.856 38.460 0.167 0.000 1.221 327 Y HN 0.609 nan 8.280 nan 0.000 0.460 328 S N 0.250 116.185 115.700 0.391 0.000 2.543 328 S HA 0.205 4.675 4.470 -0.000 0.000 0.274 328 S C -0.629 174.220 174.600 0.414 0.000 1.149 328 S CA -0.754 57.639 58.200 0.322 0.000 0.866 328 S CB 1.105 64.459 63.200 0.257 0.000 1.111 328 S HN 0.748 nan 8.310 nan 0.000 0.457 329 D N 1.228 121.832 120.400 0.340 0.000 2.347 329 D HA 0.039 4.679 4.640 -0.000 0.000 0.215 329 D C 0.228 176.809 176.300 0.469 0.000 0.976 329 D CA 0.883 55.115 54.000 0.387 0.000 0.884 329 D CB -0.063 40.881 40.800 0.239 0.000 0.915 329 D HN 0.650 nan 8.370 nan 0.000 0.526 330 H N 0.991 120.193 119.070 0.221 0.000 2.595 330 H HA 0.267 4.823 4.556 0.000 0.000 0.313 330 H C -2.454 172.788 175.328 -0.143 0.000 1.023 330 H CA -1.802 54.261 56.048 0.025 0.000 1.218 330 H CB 1.436 31.193 29.762 -0.009 0.000 1.403 330 H HN -0.170 nan 8.280 nan 0.000 0.477 331 P HA 0.196 nan 4.420 nan 0.000 0.278 331 P C -0.726 176.166 177.300 -0.680 0.000 1.238 331 P CA -0.215 62.349 63.100 -0.893 0.000 0.794 331 P CB 1.889 32.799 31.700 -1.316 0.000 0.955 332 I N 2.913 123.247 120.570 -0.394 0.000 2.534 332 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 332 I C 0.430 176.407 176.117 -0.234 0.000 1.077 332 I CA -1.012 60.054 61.300 -0.390 0.000 1.051 332 I CB 1.686 39.590 38.000 -0.159 0.000 1.234 332 I HN 0.352 nan 8.210 nan 0.000 0.425 333 H N 3.256 122.262 119.070 -0.107 0.000 2.629 333 H HA 0.204 4.760 4.556 0.000 0.000 0.357 333 H C 0.396 175.702 175.328 -0.037 0.000 1.121 333 H CA -0.876 55.127 56.048 -0.074 0.000 1.406 333 H CB 0.755 30.473 29.762 -0.074 0.000 1.456 333 H HN 0.603 nan 8.280 nan 0.000 0.579 334 S N 0.189 115.954 115.700 0.108 0.000 2.558 334 S HA 0.207 4.677 4.470 -0.000 0.000 0.291 334 S C 1.476 176.106 174.600 0.051 0.000 1.306 334 S CA 0.198 58.434 58.200 0.060 0.000 1.056 334 S CB 0.431 63.659 63.200 0.047 0.000 0.836 334 S HN 1.074 nan 8.310 nan 0.000 0.504 335 G N 0.885 109.704 108.800 0.032 0.000 2.268 335 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.240 335 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.240 335 G C -0.110 174.799 174.900 0.015 0.000 1.010 335 G CA 0.063 45.176 45.100 0.023 0.000 0.618 335 G HN 0.774 nan 8.290 nan 0.000 0.516 336 E N 1.834 122.041 120.200 0.011 0.000 2.344 336 E HA 0.287 4.637 4.350 -0.000 0.000 0.270 336 E C 0.379 176.974 176.600 -0.009 0.000 1.021 336 E CA 0.027 56.422 56.400 -0.007 0.000 0.887 336 E CB 0.715 30.393 29.700 -0.037 0.000 0.997 336 E HN 0.623 nan 8.360 nan 0.000 0.429 337 E N 1.168 121.362 120.200 -0.010 0.000 2.331 337 E HA 0.266 4.616 4.350 -0.000 0.000 0.272 337 E C -0.084 176.507 176.600 -0.016 0.000 1.036 337 E CA -0.400 55.993 56.400 -0.012 0.000 0.864 337 E CB 1.295 30.988 29.700 -0.012 0.000 1.035 337 E HN 0.282 nan 8.360 nan 0.000 0.408 338 V N -0.057 119.847 119.914 -0.017 0.000 3.160 338 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 338 V C -0.693 175.387 176.094 -0.024 0.000 1.181 338 V CA -1.211 61.080 62.300 -0.015 0.000 1.047 338 V CB 1.376 33.193 31.823 -0.010 0.000 1.068 338 V HN 0.487 nan 8.190 nan 0.000 0.441 339 L N 1.544 122.761 121.223 -0.010 0.000 2.312 339 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 339 L C -0.648 176.198 176.870 -0.041 0.000 1.070 339 L CA -0.764 54.050 54.840 -0.045 0.000 0.805 339 L CB 1.729 43.813 42.059 0.041 0.000 1.174 339 L HN 0.543 nan 8.230 nan 0.000 0.434 340 V N 3.533 123.353 119.914 -0.157 0.000 2.347 340 V HA 0.342 4.462 4.120 -0.000 0.000 0.280 340 V C -0.723 175.251 176.094 -0.199 0.000 1.021 340 V CA -0.560 61.679 62.300 -0.102 0.000 0.847 340 V CB 1.010 32.782 31.823 -0.085 0.000 0.990 340 V HN 0.410 nan 8.190 nan 0.000 0.444 341 Y N 3.486 123.760 120.300 -0.043 0.000 2.446 341 Y HA 0.754 5.304 4.550 -0.000 0.000 0.338 341 Y C 0.225 176.278 175.900 0.255 0.000 1.055 341 Y CA -0.747 57.391 58.100 0.065 0.000 1.101 341 Y CB 2.278 40.734 38.460 -0.007 0.000 1.221 341 Y HN 0.552 nan 8.280 nan 0.000 0.460 342 V N -0.197 120.028 119.914 0.518 0.000 3.130 342 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 342 V C -0.810 175.490 176.094 0.343 0.000 1.158 342 V CA -1.595 61.001 62.300 0.494 0.000 1.029 342 V CB 2.126 34.130 31.823 0.303 0.000 1.057 342 V HN 0.697 nan 8.190 nan 0.000 0.436 343 R N 1.763 122.287 120.500 0.041 0.000 2.248 343 R HA 0.242 4.582 4.340 -0.000 0.000 0.328 343 R C 0.788 177.053 176.300 -0.059 0.000 1.067 343 R CA -0.569 55.392 56.100 -0.233 0.000 0.924 343 R CB 1.272 31.327 30.300 -0.408 0.000 1.013 343 R HN 0.860 nan 8.270 nan 0.000 0.454 344 K N 2.481 122.855 120.400 -0.043 0.000 2.020 344 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 344 K C 0.512 177.104 176.600 -0.014 0.000 1.050 344 K CA 1.891 58.177 56.287 -0.001 0.000 0.929 344 K CB -0.068 32.430 32.500 -0.004 0.000 0.714 344 K HN 0.444 nan 8.250 nan 0.000 0.443 345 D N 0.228 120.602 120.400 -0.044 0.000 2.371 345 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 345 D C 0.743 177.023 176.300 -0.033 0.000 1.049 345 D CA 0.493 54.470 54.000 -0.038 0.000 0.907 345 D CB 0.237 41.010 40.800 -0.046 0.000 0.891 345 D HN 0.217 nan 8.370 nan 0.000 0.531 346 K N -0.062 120.320 120.400 -0.029 0.000 2.374 346 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 346 K C 0.674 177.268 176.600 -0.010 0.000 1.040 346 K CA -0.285 55.991 56.287 -0.018 0.000 1.085 346 K CB 1.354 33.841 32.500 -0.021 0.000 0.873 346 K HN 0.184 nan 8.250 nan 0.000 0.539 347 I N 2.392 122.963 120.570 0.001 0.000 2.556 347 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 347 I C 0.054 176.123 176.117 -0.080 0.000 1.114 347 I CA 0.201 61.497 61.300 -0.007 0.000 1.418 347 I CB 0.346 38.381 38.000 0.058 0.000 1.394 347 I HN -0.245 nan 8.210 nan 0.000 0.552 348 K N 5.301 125.631 120.400 -0.116 0.000 2.221 348 K HA 0.692 5.012 4.320 -0.000 0.000 0.258 348 K C -1.137 175.258 176.600 -0.342 0.000 0.944 348 K CA -0.637 55.514 56.287 -0.228 0.000 0.823 348 K CB 2.682 35.138 32.500 -0.073 0.000 1.113 348 K HN 0.317 nan 8.250 nan 0.000 0.431 349 V N 4.601 124.137 119.914 -0.630 0.000 2.760 349 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 349 V C -1.919 173.684 176.094 -0.818 0.000 1.077 349 V CA -0.627 61.375 62.300 -0.496 0.000 0.910 349 V CB 0.960 32.631 31.823 -0.253 0.000 1.008 349 V HN 0.629 nan 8.190 nan 0.000 0.424 350 F N 3.313 123.232 119.950 -0.052 0.000 2.576 350 F HA 0.511 5.038 4.527 0.000 0.000 0.313 350 F C 0.166 175.948 175.800 -0.031 0.000 1.078 350 F CA -0.698 57.280 58.000 -0.037 0.000 0.921 350 F CB 1.676 40.653 39.000 -0.038 0.000 1.232 350 F HN 0.592 nan 8.300 nan 0.000 0.459 351 E N 2.625 122.911 120.200 0.142 0.000 2.414 351 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 351 E C -0.388 176.263 176.600 0.085 0.000 1.000 351 E CA -0.369 56.079 56.400 0.080 0.000 0.914 351 E CB 0.939 30.672 29.700 0.056 0.000 0.948 351 E HN 0.558 nan 8.360 nan 0.000 0.444 352 K N 0.000 120.432 120.400 0.053 0.000 2.780 352 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 352 K CA 0.000 56.309 56.287 0.037 0.000 0.838 352 K CB 0.000 32.515 32.500 0.026 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543