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 3n6h_1_B DATA FIRST_RESID 6 DATA SEQUENCE QSVPVITDXK VIPVAGHDSX LXNVGGAHSP YFTRNIVILT DNSGHTGVGE DATA SEQUENCE APGGATIENA LTEAIPHVVG RPISILNKIV NDXHNGYXXX XXXXXXXXXW DATA SEQUENCE TFELRVNAVA ALEAALLDLX GQFLGVPVAE LLGPGKQRDE VTVLGYLFYV DATA SEQUENCE GDDKITDLPY QQPVTGKHEW YDIRRKKAXD TQAVIELAAA SKDRYGFKDF DATA SEQUENCE KLKGGVFEGS KEIDTVIELK KHFPDARITL DPNGCWSLDE AIQLCKGLND DATA SEQUENCE VLTYAEDPCI GENGYSGREI XAEFRRRTGI PTATNXIATN WREXCHAIXL DATA SEQUENCE QSVDIPLADP HFWTLTGASR VAQLCNEWGL TWGCHSNNHF DISLAXFSHV DATA SEQUENCE GAAAPGNPTA LDTHWIWQEG DFYLTKNPLE IKDGKIKLND KPGLGIELNX DATA SEQUENCE DNVLKAHELH KKLPNGARND AIPXQFYYPG WKFDRKRPAX VREG 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.105 176.000 0.176 0.000 1.003 6 Q CA 0.000 55.899 55.803 0.161 0.000 1.022 6 Q CB 0.000 28.879 28.738 0.235 0.000 1.108 7 S N 0.569 116.348 115.700 0.131 0.000 2.545 7 S HA 0.482 4.954 4.470 0.004 0.000 0.275 7 S C -0.128 174.445 174.600 -0.045 0.000 1.299 7 S CA -0.349 57.880 58.200 0.047 0.000 1.048 7 S CB 0.626 63.835 63.200 0.014 0.000 0.938 7 S HN 0.305 nan 8.310 nan 0.000 0.496 8 V N 7.801 127.642 119.914 -0.122 0.000 2.470 8 V HA 0.233 4.355 4.120 0.004 0.000 0.276 8 V C -2.005 173.870 176.094 -0.365 0.000 1.040 8 V CA -1.560 60.524 62.300 -0.359 0.000 1.008 8 V CB 0.455 32.170 31.823 -0.180 0.000 0.990 8 V HN 0.726 nan 8.190 nan 0.000 0.477 9 P HA 0.153 nan 4.420 nan 0.000 0.268 9 P C -0.607 176.578 177.300 -0.191 0.000 1.204 9 P CA 0.081 63.002 63.100 -0.299 0.000 0.768 9 P CB 0.569 32.086 31.700 -0.306 0.000 0.842 10 V N 5.245 125.089 119.914 -0.117 0.000 2.483 10 V HA 0.280 4.403 4.120 0.004 0.000 0.295 10 V C 0.585 176.642 176.094 -0.061 0.000 1.035 10 V CA -0.748 61.503 62.300 -0.081 0.000 0.896 10 V CB 1.368 33.153 31.823 -0.065 0.000 0.986 10 V HN 0.386 nan 8.190 nan 0.000 0.447 11 I N 4.234 124.774 120.570 -0.050 0.000 2.598 11 I HA 0.093 4.266 4.170 0.004 0.000 0.284 11 I C 1.481 177.575 176.117 -0.038 0.000 1.140 11 I CA 0.496 61.773 61.300 -0.038 0.000 1.420 11 I CB 1.065 39.047 38.000 -0.030 0.000 1.387 11 I HN 0.877 nan 8.210 nan 0.000 0.553 12 T N -0.163 114.370 114.554 -0.035 0.000 2.990 12 T HA 0.237 4.590 4.350 0.004 0.000 0.250 12 T C 0.146 174.823 174.700 -0.037 0.000 1.041 12 T CA -0.123 61.955 62.100 -0.037 0.000 1.010 12 T CB 0.140 68.986 68.868 -0.036 0.000 1.003 12 T HN 0.656 nan 8.240 nan 0.000 0.499 16 V N 3.351 123.226 119.914 -0.066 0.000 2.350 16 V HA 0.487 4.610 4.120 0.004 0.000 0.285 16 V C -0.589 175.438 176.094 -0.113 0.000 1.014 16 V CA -0.551 61.712 62.300 -0.063 0.000 0.831 16 V CB 1.022 32.824 31.823 -0.035 0.000 1.000 16 V HN 0.665 nan 8.190 nan 0.000 0.433 17 I N 7.501 127.995 120.570 -0.127 0.000 2.448 17 I HA 0.370 4.542 4.170 0.004 0.000 0.281 17 I C -2.476 173.552 176.117 -0.149 0.000 1.027 17 I CA -1.912 59.258 61.300 -0.216 0.000 1.111 17 I CB 2.678 40.525 38.000 -0.254 0.000 1.236 17 I HN 0.391 nan 8.210 nan 0.000 0.452 18 P HA 0.182 nan 4.420 nan 0.000 0.271 18 P C -0.716 176.413 177.300 -0.286 0.000 1.216 18 P CA -0.052 62.834 63.100 -0.357 0.000 0.776 18 P CB 1.488 32.737 31.700 -0.752 0.000 0.881 19 V N -0.756 119.064 119.914 -0.157 0.000 3.007 19 V HA 0.950 5.073 4.120 0.004 0.000 0.311 19 V C -0.884 175.319 176.094 0.182 0.000 1.120 19 V CA -1.369 60.953 62.300 0.037 0.000 0.980 19 V CB 1.695 33.509 31.823 -0.014 0.000 1.033 19 V HN 0.712 nan 8.190 nan 0.000 0.429 20 A N 1.309 124.172 122.820 0.071 0.000 2.423 20 A HA 1.083 5.405 4.320 0.004 0.000 0.304 20 A C 0.051 177.522 177.584 -0.188 0.000 1.104 20 A CA -0.175 51.794 52.037 -0.114 0.000 0.757 20 A CB 1.742 20.605 19.000 -0.229 0.000 1.313 20 A HN 2.142 nan 8.150 nan 0.000 0.423 21 G N -0.901 107.531 108.800 -0.614 0.000 2.872 21 G HA2 0.588 4.550 3.960 0.004 0.000 0.285 21 G HA3 0.588 4.550 3.960 0.004 0.000 0.285 21 G C -1.540 173.178 174.900 -0.303 0.000 1.399 21 G CA -0.607 44.213 45.100 -0.468 0.000 0.897 21 G HN 0.799 nan 8.290 nan 0.000 0.502 22 H N -0.424 118.716 119.070 0.117 0.000 2.467 22 H HA 0.598 5.157 4.556 0.004 0.000 0.331 22 H C -0.777 174.701 175.328 0.251 0.000 1.120 22 H CA 0.029 56.159 56.048 0.136 0.000 1.270 22 H CB 2.002 31.815 29.762 0.085 0.000 1.466 22 H HN 0.405 nan 8.280 nan 0.000 0.504 23 D N 0.201 120.751 120.400 0.250 0.000 2.523 23 D HA 0.361 5.003 4.640 0.004 0.000 0.236 23 D C -0.311 176.074 176.300 0.141 0.000 1.094 23 D CA -0.556 53.555 54.000 0.186 0.000 0.942 23 D CB 1.817 42.727 40.800 0.183 0.000 1.447 23 D HN 0.460 nan 8.370 nan 0.000 0.479 29 V N -3.009 117.000 119.914 0.159 0.000 2.469 29 V HA 0.066 4.189 4.120 0.004 0.000 0.251 29 V C 2.006 178.417 176.094 0.530 0.000 1.064 29 V CA 1.953 64.441 62.300 0.313 0.000 1.066 29 V CB -1.449 30.580 31.823 0.342 0.000 0.667 29 V HN 0.852 nan 8.190 nan 0.000 0.461 30 G N -0.270 108.694 108.800 0.273 0.000 2.534 30 G HA2 0.414 4.377 3.960 0.004 0.000 0.217 30 G HA3 0.414 4.377 3.960 0.004 0.000 0.217 30 G C 0.855 175.952 174.900 0.328 0.000 1.128 30 G CA 0.935 46.099 45.100 0.107 0.000 0.784 30 G HN 1.351 nan 8.290 nan 0.000 0.542 31 G N -1.105 107.797 108.800 0.169 0.000 2.217 31 G HA2 0.481 4.443 3.960 0.004 0.000 0.173 31 G HA3 0.481 4.443 3.960 0.004 0.000 0.173 31 G C -0.842 173.984 174.900 -0.122 0.000 1.324 31 G CA -0.091 44.872 45.100 -0.229 0.000 1.225 31 G HN 1.255 nan 8.290 nan 0.000 0.494 32 A N -0.266 122.496 122.820 -0.096 0.000 2.356 32 A HA 0.783 5.105 4.320 0.004 0.000 0.310 32 A C -0.193 177.468 177.584 0.129 0.000 1.075 32 A CA -0.379 51.663 52.037 0.008 0.000 0.746 32 A CB 0.453 19.448 19.000 -0.008 0.000 1.221 32 A HN 0.829 nan 8.150 nan 0.000 0.443 33 H N 1.402 120.436 119.070 -0.061 0.000 3.034 33 H HA 0.074 4.632 4.556 0.004 0.000 0.324 33 H C 1.141 176.498 175.328 0.048 0.000 1.015 33 H CA 0.744 56.765 56.048 -0.045 0.000 1.429 33 H CB 0.850 30.527 29.762 -0.142 0.000 1.429 33 H HN 0.755 nan 8.280 nan 0.000 0.585 34 S N 3.808 119.550 115.700 0.070 0.000 2.580 34 S HA -0.032 4.440 4.470 0.004 0.000 0.261 34 S C -1.121 173.310 174.600 -0.282 0.000 1.366 34 S CA -1.248 56.903 58.200 -0.082 0.000 0.996 34 S CB 0.509 63.664 63.200 -0.075 0.000 0.902 34 S HN 0.553 nan 8.310 nan 0.000 0.566 35 P HA 0.010 nan 4.420 nan 0.000 0.222 35 P C -0.706 176.122 177.300 -0.787 0.000 1.147 35 P CA 1.201 63.666 63.100 -1.058 0.000 0.790 35 P CB -0.143 30.674 31.700 -1.471 0.000 0.780 36 Y N 0.287 120.455 120.300 -0.219 0.000 2.364 36 Y HA 0.438 4.991 4.550 0.004 0.000 0.340 36 Y C 0.473 176.327 175.900 -0.077 0.000 0.975 36 Y CA -1.812 56.159 58.100 -0.215 0.000 1.089 36 Y CB 0.787 39.065 38.460 -0.303 0.000 1.192 36 Y HN -0.195 nan 8.280 nan 0.000 0.454 37 F N 0.125 120.078 119.950 0.004 0.000 2.458 37 F HA 0.906 5.435 4.527 0.004 0.000 0.330 37 F C -0.191 175.634 175.800 0.042 0.000 1.082 37 F CA -1.023 56.959 58.000 -0.031 0.000 0.995 37 F CB 1.317 40.262 39.000 -0.091 0.000 1.170 37 F HN 0.425 nan 8.300 nan 0.000 0.478 38 T N 1.116 115.728 114.554 0.097 0.000 2.912 38 T HA 0.812 5.164 4.350 0.004 0.000 0.288 38 T C -0.605 174.237 174.700 0.238 0.000 1.030 38 T CA -1.026 61.148 62.100 0.123 0.000 1.020 38 T CB 2.016 70.995 68.868 0.183 0.000 1.056 38 T HN 0.894 nan 8.240 nan 0.000 0.480 39 R N 1.288 121.941 120.500 0.255 0.000 2.781 39 R HA 0.509 4.851 4.340 0.004 0.000 0.269 39 R C -1.172 175.222 176.300 0.155 0.000 1.025 39 R CA -1.062 55.195 56.100 0.261 0.000 0.914 39 R CB 1.690 32.246 30.300 0.427 0.000 1.236 39 R HN 0.645 nan 8.270 nan 0.000 0.465 40 N N 1.287 120.066 118.700 0.132 0.000 2.354 40 N HA 0.387 5.129 4.740 0.004 0.000 0.287 40 N C -0.935 174.620 175.510 0.076 0.000 1.016 40 N CA -0.499 52.587 53.050 0.060 0.000 0.871 40 N CB 1.952 40.464 38.487 0.041 0.000 1.299 40 N HN 0.318 nan 8.380 nan 0.000 0.482 41 I N 2.110 122.700 120.570 0.034 0.000 2.377 41 I HA 0.361 4.533 4.170 0.004 0.000 0.293 41 I C 0.193 176.311 176.117 0.002 0.000 0.987 41 I CA -0.857 60.462 61.300 0.031 0.000 1.185 41 I CB 1.526 39.531 38.000 0.009 0.000 1.341 41 I HN 0.057 nan 8.210 nan 0.000 0.455 42 V N 7.497 127.419 119.914 0.013 0.000 2.370 42 V HA 0.427 4.549 4.120 0.004 0.000 0.283 42 V C -0.049 176.044 176.094 -0.002 0.000 1.023 42 V CA -0.457 61.843 62.300 0.001 0.000 0.857 42 V CB 1.741 33.570 31.823 0.009 0.000 0.985 42 V HN 0.433 nan 8.190 nan 0.000 0.443 43 I N 6.524 127.085 120.570 -0.014 0.000 2.362 43 I HA 0.473 4.645 4.170 0.004 0.000 0.289 43 I C -0.296 175.813 176.117 -0.013 0.000 0.994 43 I CA -0.025 61.268 61.300 -0.012 0.000 1.158 43 I CB 1.465 39.453 38.000 -0.019 0.000 1.315 43 I HN 0.341 nan 8.210 nan 0.000 0.451 44 L N 5.650 126.870 121.223 -0.006 0.000 2.325 44 L HA 0.755 5.097 4.340 0.004 0.000 0.278 44 L C -0.090 176.780 176.870 -0.001 0.000 1.023 44 L CA -0.612 54.224 54.840 -0.006 0.000 0.811 44 L CB 1.961 44.018 42.059 -0.004 0.000 1.249 44 L HN 0.617 nan 8.230 nan 0.000 0.431 45 T N -2.278 112.272 114.554 -0.007 0.000 2.861 45 T HA 0.582 4.935 4.350 0.004 0.000 0.287 45 T C -0.809 173.885 174.700 -0.009 0.000 1.003 45 T CA -1.001 61.098 62.100 -0.003 0.000 0.977 45 T CB 2.001 70.861 68.868 -0.013 0.000 0.996 45 T HN 0.589 nan 8.240 nan 0.000 0.448 46 D N 0.912 121.313 120.400 0.002 0.000 2.440 46 D HA 0.259 4.901 4.640 0.004 0.000 0.258 46 D C 1.055 177.337 176.300 -0.030 0.000 1.092 46 D CA -1.022 52.969 54.000 -0.014 0.000 1.016 46 D CB 0.617 41.413 40.800 -0.008 0.000 1.141 46 D HN 0.440 nan 8.370 nan 0.000 0.552 47 N N -0.605 118.070 118.700 -0.042 0.000 2.521 47 N HA -0.145 4.598 4.740 0.004 0.000 0.188 47 N C 0.847 176.326 175.510 -0.051 0.000 1.146 47 N CA 0.701 53.723 53.050 -0.047 0.000 0.893 47 N CB -0.384 38.075 38.487 -0.047 0.000 0.975 47 N HN 0.388 nan 8.380 nan 0.000 0.451 48 S N -1.763 113.911 115.700 -0.043 0.000 2.548 48 S HA 0.325 4.797 4.470 0.004 0.000 0.215 48 S C 1.383 175.851 174.600 -0.220 0.000 0.976 48 S CA 0.344 58.510 58.200 -0.058 0.000 0.908 48 S CB -0.338 62.911 63.200 0.081 0.000 0.781 48 S HN 0.530 nan 8.310 nan 0.000 0.519 49 G N 0.424 109.110 108.800 -0.191 0.000 2.159 49 G HA2 -0.188 3.774 3.960 0.004 0.000 0.227 49 G HA3 -0.188 3.774 3.960 0.004 0.000 0.227 49 G C -0.186 174.552 174.900 -0.269 0.000 0.986 49 G CA -0.045 44.920 45.100 -0.226 0.000 0.651 49 G HN 0.713 nan 8.290 nan 0.000 0.523 50 H N 0.517 119.585 119.070 -0.003 0.000 2.551 50 H HA 0.605 5.164 4.556 0.004 0.000 0.358 50 H C 0.193 175.517 175.328 -0.007 0.000 1.151 50 H CA 0.730 56.779 56.048 0.001 0.000 1.374 50 H CB 1.180 30.950 29.762 0.014 0.000 1.473 50 H HN 0.102 nan 8.280 nan 0.000 0.574 51 T N 1.937 116.570 114.554 0.131 0.000 2.779 51 T HA 0.472 4.824 4.350 0.004 0.000 0.280 51 T C 0.311 175.041 174.700 0.049 0.000 0.987 51 T CA -0.828 61.309 62.100 0.062 0.000 0.966 51 T CB 1.065 69.954 68.868 0.034 0.000 0.933 51 T HN 0.773 nan 8.240 nan 0.000 0.442 52 G N 1.579 110.396 108.800 0.028 0.000 2.415 52 G HA2 0.680 4.643 3.960 0.004 0.000 0.327 52 G HA3 0.680 4.643 3.960 0.004 0.000 0.327 52 G C -0.592 174.312 174.900 0.006 0.000 1.182 52 G CA -0.728 44.378 45.100 0.010 0.000 0.924 52 G HN 0.819 nan 8.290 nan 0.000 0.470 53 V N -0.205 119.711 119.914 0.003 0.000 2.914 53 V HA 1.046 5.169 4.120 0.004 0.000 0.314 53 V C 0.210 176.311 176.094 0.012 0.000 1.084 53 V CA -0.452 61.854 62.300 0.010 0.000 0.963 53 V CB 1.618 33.452 31.823 0.019 0.000 1.025 53 V HN 1.250 nan 8.190 nan 0.000 0.432 54 G N 1.000 109.814 108.800 0.024 0.000 2.672 54 G HA2 0.700 4.662 3.960 0.004 0.000 0.292 54 G HA3 0.700 4.662 3.960 0.004 0.000 0.292 54 G C -1.792 173.152 174.900 0.073 0.000 1.375 54 G CA -0.587 44.534 45.100 0.035 0.000 0.890 54 G HN 1.020 nan 8.290 nan 0.000 0.476 55 E N -0.605 119.665 120.200 0.117 0.000 2.292 55 E HA 0.662 5.014 4.350 0.004 0.000 0.272 55 E C -0.817 175.928 176.600 0.241 0.000 0.881 55 E CA -0.867 55.648 56.400 0.192 0.000 0.754 55 E CB 2.213 32.075 29.700 0.270 0.000 1.201 55 E HN 0.810 nan 8.360 nan 0.000 0.425 56 A N 4.239 127.184 122.820 0.208 0.000 2.515 56 A HA 0.738 5.060 4.320 0.004 0.000 0.296 56 A C -2.764 174.904 177.584 0.140 0.000 1.094 56 A CA -1.664 50.480 52.037 0.179 0.000 0.718 56 A CB 1.427 20.480 19.000 0.087 0.000 1.307 56 A HN 0.440 nan 8.150 nan 0.000 0.408 57 P HA 0.214 nan 4.420 nan 0.000 0.270 57 P C 0.575 177.926 177.300 0.084 0.000 1.221 57 P CA 0.536 63.671 63.100 0.057 0.000 0.788 57 P CB 0.482 32.169 31.700 -0.022 0.000 0.904 58 G N -0.703 108.163 108.800 0.109 0.000 2.588 58 G HA2 0.561 4.523 3.960 0.004 0.000 0.281 58 G HA3 0.561 4.523 3.960 0.004 0.000 0.281 58 G C -0.119 174.840 174.900 0.099 0.000 1.236 58 G CA -0.140 45.036 45.100 0.127 0.000 0.969 58 G HN 0.822 nan 8.290 nan 0.000 0.504 59 G N -2.772 106.104 108.800 0.127 0.000 2.576 59 G HA2 0.417 4.379 3.960 0.004 0.000 0.686 59 G HA3 0.417 4.379 3.960 0.004 0.000 0.686 59 G C 0.673 175.632 174.900 0.098 0.000 1.242 59 G CA 0.273 45.436 45.100 0.104 0.000 0.819 59 G HN 1.644 nan 8.290 nan 0.000 0.655 60 A N 0.200 123.081 122.820 0.101 0.000 1.933 60 A HA 0.142 4.464 4.320 0.004 0.000 0.218 60 A C 2.605 180.249 177.584 0.099 0.000 1.175 60 A CA 2.992 55.088 52.037 0.098 0.000 0.628 60 A CB -0.855 18.204 19.000 0.099 0.000 0.814 60 A HN 1.537 nan 8.150 nan 0.000 0.444 61 T N 0.510 115.132 114.554 0.113 0.000 2.652 61 T HA -0.146 4.206 4.350 0.004 0.000 0.267 61 T C 1.811 176.573 174.700 0.103 0.000 1.039 61 T CA 1.691 63.874 62.100 0.139 0.000 1.153 61 T CB -0.435 68.518 68.868 0.142 0.000 0.863 61 T HN 0.426 nan 8.240 nan 0.000 0.428 62 I N 0.755 121.368 120.570 0.071 0.000 2.226 62 I HA -0.153 4.019 4.170 0.004 0.000 0.245 62 I C 2.819 178.967 176.117 0.052 0.000 1.100 62 I CA 1.324 62.654 61.300 0.050 0.000 1.374 62 I CB -0.354 37.664 38.000 0.030 0.000 1.057 62 I HN 0.338 nan 8.210 nan 0.000 0.413 63 E N 1.180 121.411 120.200 0.052 0.000 2.058 63 E HA -0.255 4.098 4.350 0.004 0.000 0.194 63 E C 1.870 178.496 176.600 0.045 0.000 0.997 63 E CA 1.514 57.937 56.400 0.038 0.000 0.801 63 E CB 0.028 29.747 29.700 0.032 0.000 0.746 63 E HN 0.468 nan 8.360 nan 0.000 0.450 64 N N 0.594 119.330 118.700 0.060 0.000 2.223 64 N HA -0.146 4.597 4.740 0.004 0.000 0.185 64 N C 1.645 177.200 175.510 0.074 0.000 1.016 64 N CA 1.182 54.268 53.050 0.061 0.000 0.863 64 N CB -0.479 38.047 38.487 0.065 0.000 0.983 64 N HN 0.223 nan 8.380 nan 0.000 0.429 65 A N 1.454 124.324 122.820 0.084 0.000 1.877 65 A HA -0.064 4.259 4.320 0.004 0.000 0.216 65 A C 2.398 180.042 177.584 0.101 0.000 1.186 65 A CA 0.963 53.058 52.037 0.097 0.000 0.620 65 A CB -0.775 18.275 19.000 0.083 0.000 0.822 65 A HN 0.195 nan 8.150 nan 0.000 0.443 66 L N -0.881 120.384 121.223 0.070 0.000 2.017 66 L HA -0.162 4.180 4.340 0.004 0.000 0.208 66 L C 2.848 179.751 176.870 0.055 0.000 1.073 66 L CA 1.790 56.666 54.840 0.059 0.000 0.745 66 L CB -1.003 41.076 42.059 0.033 0.000 0.894 66 L HN 0.358 nan 8.230 nan 0.000 0.432 67 T N -0.883 113.696 114.554 0.042 0.000 2.665 67 T HA -0.293 4.059 4.350 0.004 0.000 0.268 67 T C 1.761 176.482 174.700 0.036 0.000 1.035 67 T CA 1.737 63.852 62.100 0.025 0.000 1.151 67 T CB -0.249 68.630 68.868 0.019 0.000 0.862 67 T HN 0.379 nan 8.240 nan 0.000 0.438 68 E N 0.708 120.951 120.200 0.072 0.000 2.265 68 E HA -0.101 4.251 4.350 0.004 0.000 0.196 68 E C 2.102 178.778 176.600 0.128 0.000 0.996 68 E CA 0.907 57.367 56.400 0.100 0.000 0.832 68 E CB -0.120 29.671 29.700 0.152 0.000 0.756 68 E HN 0.518 nan 8.360 nan 0.000 0.491 69 A N 0.526 123.441 122.820 0.157 0.000 2.132 69 A HA 0.048 4.370 4.320 0.004 0.000 0.213 69 A C 1.961 179.579 177.584 0.057 0.000 1.154 69 A CA 0.009 52.161 52.037 0.193 0.000 0.753 69 A CB -0.248 18.901 19.000 0.247 0.000 0.826 69 A HN 0.242 nan 8.150 nan 0.000 0.469 70 I N 0.577 121.147 120.570 0.002 0.000 2.113 70 I HA -0.246 3.927 4.170 0.004 0.000 0.242 70 I C -0.659 175.384 176.117 -0.122 0.000 1.057 70 I CA 1.800 63.071 61.300 -0.047 0.000 1.314 70 I CB -1.110 36.860 38.000 -0.050 0.000 1.022 70 I HN 0.214 nan 8.210 nan 0.000 0.408 71 P HA -0.117 nan 4.420 nan 0.000 0.230 71 P C 0.746 177.705 177.300 -0.569 0.000 1.158 71 P CA 1.431 64.283 63.100 -0.414 0.000 0.769 71 P CB -0.119 31.248 31.700 -0.555 0.000 0.807 72 H N -2.243 116.702 119.070 -0.208 0.000 2.528 72 H HA 0.311 4.869 4.556 0.004 0.000 0.282 72 H C 1.014 176.310 175.328 -0.054 0.000 1.097 72 H CA 0.076 56.014 56.048 -0.184 0.000 1.121 72 H CB 0.741 30.248 29.762 -0.424 0.000 1.590 72 H HN 0.015 nan 8.280 nan 0.000 0.553 73 V N -0.316 119.604 119.914 0.011 0.000 3.103 73 V HA 0.033 4.155 4.120 0.004 0.000 0.229 73 V C 1.070 177.153 176.094 -0.018 0.000 1.304 73 V CA 0.066 62.378 62.300 0.019 0.000 1.298 73 V CB 0.796 32.635 31.823 0.027 0.000 1.093 73 V HN -0.050 nan 8.190 nan 0.000 0.489 74 V N 2.190 122.077 119.914 -0.046 0.000 2.673 74 V HA 0.429 4.551 4.120 0.004 0.000 0.303 74 V C 1.484 177.544 176.094 -0.056 0.000 1.046 74 V CA 1.713 63.981 62.300 -0.053 0.000 1.126 74 V CB 0.138 31.921 31.823 -0.066 0.000 0.934 74 V HN 0.828 nan 8.190 nan 0.000 0.487 75 G N 4.314 113.086 108.800 -0.047 0.000 2.175 75 G HA2 -0.212 3.750 3.960 0.004 0.000 0.244 75 G HA3 -0.212 3.750 3.960 0.004 0.000 0.244 75 G C 0.167 175.045 174.900 -0.037 0.000 0.982 75 G CA 0.050 45.123 45.100 -0.045 0.000 0.641 75 G HN 0.641 nan 8.290 nan 0.000 0.527 76 R N 0.884 121.365 120.500 -0.032 0.000 2.589 76 R HA 0.531 4.874 4.340 0.004 0.000 0.293 76 R C -2.598 173.681 176.300 -0.035 0.000 0.963 76 R CA -1.979 54.107 56.100 -0.023 0.000 0.905 76 R CB 2.050 32.346 30.300 -0.006 0.000 1.144 76 R HN 0.088 nan 8.270 nan 0.000 0.459 77 P HA 0.028 nan 4.420 nan 0.000 0.275 77 P C 0.651 177.918 177.300 -0.054 0.000 1.227 77 P CA -0.035 63.030 63.100 -0.059 0.000 0.781 77 P CB 0.841 32.510 31.700 -0.053 0.000 0.906 78 I N 1.778 122.296 120.570 -0.085 0.000 2.399 78 I HA -0.314 3.858 4.170 0.004 0.000 0.254 78 I C 2.231 178.327 176.117 -0.034 0.000 1.146 78 I CA 1.516 62.775 61.300 -0.069 0.000 1.412 78 I CB -0.158 37.767 38.000 -0.126 0.000 1.076 78 I HN 0.378 nan 8.210 nan 0.000 0.432 79 S N 0.933 116.608 115.700 -0.041 0.000 2.389 79 S HA -0.207 4.265 4.470 0.004 0.000 0.231 79 S C 1.440 176.047 174.600 0.011 0.000 1.052 79 S CA 1.768 59.967 58.200 -0.002 0.000 1.053 79 S CB -0.430 62.764 63.200 -0.008 0.000 0.886 79 S HN 0.620 nan 8.310 nan 0.000 0.456 80 I N -0.382 120.191 120.570 0.005 0.000 3.712 80 I HA 0.335 4.508 4.170 0.004 0.000 0.342 80 I C 1.238 177.367 176.117 0.019 0.000 1.487 80 I CA -0.233 61.076 61.300 0.015 0.000 1.179 80 I CB -0.148 37.862 38.000 0.016 0.000 1.403 80 I HN 0.167 nan 8.210 nan 0.000 0.444 81 L N 1.607 122.840 121.223 0.018 0.000 1.991 81 L HA -0.285 4.057 4.340 0.004 0.000 0.221 81 L C 2.277 179.164 176.870 0.028 0.000 1.079 81 L CA 2.168 57.020 54.840 0.020 0.000 0.778 81 L CB -0.355 41.716 42.059 0.019 0.000 0.893 81 L HN 0.509 nan 8.230 nan 0.000 0.437 82 N N 0.105 118.824 118.700 0.032 0.000 2.069 82 N HA -0.270 4.473 4.740 0.004 0.000 0.191 82 N C 1.744 177.282 175.510 0.046 0.000 1.031 82 N CA 1.855 54.930 53.050 0.041 0.000 0.852 82 N CB -0.384 38.123 38.487 0.034 0.000 1.018 82 N HN 0.406 nan 8.380 nan 0.000 0.423 83 K N 0.848 121.271 120.400 0.039 0.000 2.097 83 K HA 0.006 4.328 4.320 0.004 0.000 0.206 83 K C 2.004 178.636 176.600 0.053 0.000 1.049 83 K CA 0.803 57.115 56.287 0.043 0.000 0.933 83 K CB -0.087 32.435 32.500 0.037 0.000 0.717 83 K HN 0.088 nan 8.250 nan 0.000 0.442 84 I N 0.273 120.873 120.570 0.050 0.000 2.163 84 I HA -0.264 3.909 4.170 0.004 0.000 0.240 84 I C 2.158 178.307 176.117 0.053 0.000 1.081 84 I CA 0.915 62.253 61.300 0.063 0.000 1.353 84 I CB -0.260 37.770 38.000 0.049 0.000 1.054 84 I HN -0.025 nan 8.210 nan 0.000 0.407 85 V N 1.186 121.118 119.914 0.030 0.000 2.332 85 V HA -0.327 3.796 4.120 0.004 0.000 0.248 85 V C 2.283 178.378 176.094 0.001 0.000 1.055 85 V CA 2.263 64.556 62.300 -0.011 0.000 1.038 85 V CB -0.919 30.911 31.823 0.010 0.000 0.651 85 V HN 0.547 nan 8.190 nan 0.000 0.450 86 N N -0.516 118.231 118.700 0.078 0.000 2.216 86 N HA -0.100 4.643 4.740 0.004 0.000 0.183 86 N C 0.677 176.225 175.510 0.064 0.000 1.017 86 N CA 0.650 53.775 53.050 0.125 0.000 0.861 86 N CB -0.011 38.532 38.487 0.094 0.000 0.986 86 N HN 0.449 nan 8.380 nan 0.000 0.428 90 N N 0.862 119.524 118.700 -0.064 0.000 2.300 90 N HA 0.039 4.782 4.740 0.004 0.000 0.179 90 N C 1.670 177.054 175.510 -0.209 0.000 1.016 90 N CA 1.823 54.805 53.050 -0.113 0.000 0.876 90 N CB 0.489 38.921 38.487 -0.091 0.000 0.979 90 N HN 0.628 nan 8.380 nan 0.000 0.432 91 G N -1.396 107.135 108.800 -0.449 0.000 2.253 91 G HA2 -0.244 3.719 3.960 0.004 0.000 0.209 91 G HA3 -0.244 3.719 3.960 0.004 0.000 0.209 91 G C -0.165 174.424 174.900 -0.519 0.000 0.997 91 G CA -0.071 44.760 45.100 -0.449 0.000 0.640 91 G HN 0.332 nan 8.290 nan 0.000 0.496 106 T N 0.100 114.732 114.554 0.130 0.000 2.893 106 T HA 0.193 4.545 4.350 0.004 0.000 0.337 106 T C 0.412 175.189 174.700 0.129 0.000 1.587 106 T CA -0.446 61.624 62.100 -0.051 0.000 1.066 106 T CB 0.292 68.946 68.868 -0.356 0.000 1.414 106 T HN 0.008 nan 8.240 nan 0.000 0.488 107 F N 0.522 120.468 119.950 -0.006 0.000 2.134 107 F HA 0.041 4.570 4.527 0.004 0.000 0.299 107 F C 2.386 178.187 175.800 0.002 0.000 1.097 107 F CA 0.886 58.889 58.000 0.005 0.000 1.264 107 F CB 0.002 38.999 39.000 -0.005 0.000 1.001 107 F HN 0.572 nan 8.300 nan 0.000 0.479 108 E N 1.240 121.451 120.200 0.018 0.000 2.152 108 E HA -0.099 4.253 4.350 0.004 0.000 0.192 108 E C 2.138 178.733 176.600 -0.007 0.000 0.983 108 E CA 0.530 56.944 56.400 0.024 0.000 0.818 108 E CB -0.012 29.698 29.700 0.016 0.000 0.758 108 E HN 0.477 nan 8.360 nan 0.000 0.467 109 L N 0.032 121.240 121.223 -0.025 0.000 2.179 109 L HA -0.002 4.340 4.340 0.004 0.000 0.208 109 L C 2.668 179.537 176.870 -0.002 0.000 1.096 109 L CA 0.418 55.239 54.840 -0.032 0.000 0.779 109 L CB -0.212 41.836 42.059 -0.019 0.000 0.922 109 L HN 0.031 nan 8.230 nan 0.000 0.443 110 R N -0.227 120.301 120.500 0.045 0.000 2.081 110 R HA -0.126 4.216 4.340 0.004 0.000 0.235 110 R C 2.198 178.513 176.300 0.024 0.000 1.131 110 R CA 1.327 57.459 56.100 0.054 0.000 0.960 110 R CB -0.326 30.030 30.300 0.095 0.000 0.856 110 R HN 0.210 nan 8.270 nan 0.000 0.436 111 V N 1.323 121.260 119.914 0.038 0.000 2.427 111 V HA -0.216 3.907 4.120 0.004 0.000 0.248 111 V C 1.535 177.613 176.094 -0.028 0.000 1.051 111 V CA 1.780 64.109 62.300 0.048 0.000 1.048 111 V CB -0.655 31.213 31.823 0.074 0.000 0.666 111 V HN 0.425 nan 8.190 nan 0.000 0.456 112 N N 0.847 119.485 118.700 -0.103 0.000 2.069 112 N HA -0.188 4.555 4.740 0.004 0.000 0.191 112 N C 1.975 177.451 175.510 -0.058 0.000 1.031 112 N CA 1.394 54.354 53.050 -0.150 0.000 0.852 112 N CB -0.361 37.984 38.487 -0.238 0.000 1.018 112 N HN 0.492 nan 8.380 nan 0.000 0.423 113 A N 0.841 123.640 122.820 -0.036 0.000 1.877 113 A HA -0.104 4.218 4.320 0.004 0.000 0.216 113 A C 2.413 179.980 177.584 -0.030 0.000 1.186 113 A CA 1.254 53.284 52.037 -0.012 0.000 0.620 113 A CB -0.890 18.114 19.000 0.007 0.000 0.822 113 A HN 0.116 nan 8.150 nan 0.000 0.443 114 V N -0.101 119.771 119.914 -0.069 0.000 2.392 114 V HA -0.264 3.859 4.120 0.004 0.000 0.249 114 V C 3.009 179.050 176.094 -0.089 0.000 1.059 114 V CA 1.940 64.156 62.300 -0.141 0.000 1.051 114 V CB -1.223 30.386 31.823 -0.357 0.000 0.658 114 V HN 0.633 nan 8.190 nan 0.000 0.455 115 A N -0.011 122.782 122.820 -0.044 0.000 1.873 115 A HA -0.070 4.252 4.320 0.004 0.000 0.215 115 A C 2.463 180.031 177.584 -0.027 0.000 1.186 115 A CA 1.923 53.949 52.037 -0.018 0.000 0.616 115 A CB -0.817 18.177 19.000 -0.010 0.000 0.823 115 A HN 0.555 nan 8.150 nan 0.000 0.442 116 A N -0.291 122.522 122.820 -0.011 0.000 1.883 116 A HA -0.107 4.215 4.320 0.004 0.000 0.217 116 A C 2.175 179.759 177.584 0.000 0.000 1.186 116 A CA 1.903 53.946 52.037 0.009 0.000 0.624 116 A CB -0.698 18.322 19.000 0.034 0.000 0.822 116 A HN 0.831 nan 8.150 nan 0.000 0.444 117 L N -0.088 121.130 121.223 -0.007 0.000 2.056 117 L HA -0.120 4.223 4.340 0.004 0.000 0.207 117 L C 2.257 179.120 176.870 -0.011 0.000 1.078 117 L CA 2.699 57.535 54.840 -0.006 0.000 0.749 117 L CB -0.645 41.411 42.059 -0.005 0.000 0.901 117 L HN 0.589 nan 8.230 nan 0.000 0.433 118 E N -0.419 119.770 120.200 -0.019 0.000 2.085 118 E HA -0.261 4.091 4.350 0.004 0.000 0.194 118 E C 2.079 178.672 176.600 -0.013 0.000 0.994 118 E CA 1.215 57.608 56.400 -0.011 0.000 0.801 118 E CB -0.184 29.516 29.700 -0.001 0.000 0.743 118 E HN 0.645 nan 8.360 nan 0.000 0.453 119 A N 1.419 124.228 122.820 -0.019 0.000 1.865 119 A HA -0.183 4.139 4.320 0.004 0.000 0.217 119 A C 2.453 180.021 177.584 -0.027 0.000 1.191 119 A CA 2.193 54.213 52.037 -0.029 0.000 0.623 119 A CB -0.997 17.985 19.000 -0.031 0.000 0.826 119 A HN 0.425 nan 8.150 nan 0.000 0.444 120 A N -0.654 122.157 122.820 -0.015 0.000 1.978 120 A HA -0.071 4.251 4.320 0.004 0.000 0.220 120 A C 2.177 179.753 177.584 -0.013 0.000 1.170 120 A CA 1.680 53.710 52.037 -0.011 0.000 0.636 120 A CB -0.551 18.447 19.000 -0.002 0.000 0.810 120 A HN 0.500 nan 8.150 nan 0.000 0.448 121 L N -1.120 120.096 121.223 -0.012 0.000 2.095 121 L HA -0.039 4.303 4.340 0.004 0.000 0.204 121 L C 2.477 179.338 176.870 -0.015 0.000 1.080 121 L CA 0.611 55.445 54.840 -0.010 0.000 0.759 121 L CB -0.459 41.598 42.059 -0.004 0.000 0.914 121 L HN 0.325 nan 8.230 nan 0.000 0.439 122 L N -0.225 120.984 121.223 -0.023 0.000 2.079 122 L HA -0.256 4.086 4.340 0.004 0.000 0.210 122 L C 2.302 179.135 176.870 -0.062 0.000 1.081 122 L CA 1.095 55.913 54.840 -0.038 0.000 0.752 122 L CB -0.556 41.475 42.059 -0.047 0.000 0.896 122 L HN 0.335 nan 8.230 nan 0.000 0.433 123 D N 0.243 120.604 120.400 -0.066 0.000 2.087 123 D HA -0.122 4.520 4.640 0.004 0.000 0.192 123 D C 1.337 177.605 176.300 -0.054 0.000 0.993 123 D CA 0.911 54.866 54.000 -0.074 0.000 0.828 123 D CB -0.103 40.667 40.800 -0.050 0.000 0.968 123 D HN 0.032 nan 8.370 nan 0.000 0.448 127 Q N -0.286 119.461 119.800 -0.088 0.000 2.049 127 Q HA 0.092 4.435 4.340 0.004 0.000 0.198 127 Q C 2.131 178.043 176.000 -0.145 0.000 0.971 127 Q CA 1.434 57.141 55.803 -0.160 0.000 0.833 127 Q CB -0.178 28.389 28.738 -0.285 0.000 0.896 127 Q HN 0.384 nan 8.270 nan 0.000 0.434 128 F N 1.405 121.215 119.950 -0.232 0.000 2.120 128 F HA -0.181 4.348 4.527 0.004 0.000 0.300 128 F C 1.581 177.328 175.800 -0.090 0.000 1.095 128 F CA 1.356 59.267 58.000 -0.149 0.000 1.249 128 F CB -0.100 38.848 39.000 -0.086 0.000 0.995 128 F HN -0.029 nan 8.300 nan 0.000 0.480 129 L N -0.283 120.802 121.223 -0.231 0.000 2.554 129 L HA 0.178 4.521 4.340 0.004 0.000 0.226 129 L C 1.665 178.418 176.870 -0.195 0.000 1.137 129 L CA 0.601 55.268 54.840 -0.289 0.000 0.863 129 L CB -1.080 40.886 42.059 -0.156 0.000 0.985 129 L HN 0.398 nan 8.230 nan 0.000 0.451 130 G N 1.247 109.957 108.800 -0.149 0.000 2.221 130 G HA2 -0.236 3.726 3.960 0.004 0.000 0.265 130 G HA3 -0.236 3.726 3.960 0.004 0.000 0.265 130 G C 0.083 174.938 174.900 -0.074 0.000 1.041 130 G CA 0.386 45.425 45.100 -0.102 0.000 0.807 130 G HN 0.303 nan 8.290 nan 0.000 0.502 131 V N -3.563 116.308 119.914 -0.071 0.000 2.876 131 V HA 0.936 5.058 4.120 0.004 0.000 0.312 131 V C -2.141 173.925 176.094 -0.047 0.000 1.085 131 V CA -2.652 59.619 62.300 -0.048 0.000 0.945 131 V CB 2.453 34.248 31.823 -0.047 0.000 1.017 131 V HN 0.091 nan 8.190 nan 0.000 0.428 132 P HA 0.195 nan 4.420 nan 0.000 0.272 132 P C 1.014 178.262 177.300 -0.087 0.000 1.230 132 P CA 0.001 63.091 63.100 -0.018 0.000 0.788 132 P CB 1.396 33.180 31.700 0.140 0.000 0.949 133 V N 1.798 121.530 119.914 -0.303 0.000 2.490 133 V HA -0.273 3.849 4.120 0.004 0.000 0.250 133 V C 2.660 178.717 176.094 -0.061 0.000 1.061 133 V CA 2.653 64.805 62.300 -0.247 0.000 1.064 133 V CB -1.742 29.832 31.823 -0.416 0.000 0.670 133 V HN 0.674 nan 8.190 nan 0.000 0.461 134 A N -0.272 122.614 122.820 0.111 0.000 1.986 134 A HA -0.288 4.035 4.320 0.004 0.000 0.220 134 A C 2.144 179.753 177.584 0.043 0.000 1.171 134 A CA 2.134 54.249 52.037 0.130 0.000 0.640 134 A CB -0.463 18.648 19.000 0.186 0.000 0.811 134 A HN 0.527 nan 8.150 nan 0.000 0.451 135 E N -0.418 119.797 120.200 0.026 0.000 2.274 135 E HA 0.017 4.369 4.350 0.004 0.000 0.194 135 E C 1.427 178.020 176.600 -0.013 0.000 0.996 135 E CA 0.624 57.025 56.400 0.001 0.000 0.840 135 E CB -0.186 29.510 29.700 -0.006 0.000 0.772 135 E HN 0.663 nan 8.360 nan 0.000 0.491 136 L N -0.273 120.939 121.223 -0.018 0.000 2.607 136 L HA 0.269 4.611 4.340 0.004 0.000 0.228 136 L C 0.026 176.885 176.870 -0.018 0.000 1.123 136 L CA -0.144 54.684 54.840 -0.021 0.000 0.890 136 L CB 0.179 42.222 42.059 -0.026 0.000 1.103 136 L HN -0.055 nan 8.230 nan 0.000 0.468 137 L N -0.676 120.535 121.223 -0.020 0.000 2.346 137 L HA 0.663 5.005 4.340 0.004 0.000 0.274 137 L C 1.206 178.050 176.870 -0.042 0.000 1.007 137 L CA -0.477 54.346 54.840 -0.028 0.000 0.818 137 L CB 1.525 43.566 42.059 -0.030 0.000 1.284 137 L HN 0.160 nan 8.230 nan 0.000 0.424 138 G N 3.235 112.003 108.800 -0.052 0.000 2.672 138 G HA2 -0.293 3.669 3.960 0.004 0.000 0.324 138 G HA3 -0.293 3.669 3.960 0.004 0.000 0.324 138 G C -1.574 173.296 174.900 -0.049 0.000 1.286 138 G CA 0.363 45.424 45.100 -0.066 0.000 1.004 138 G HN 0.616 nan 8.290 nan 0.000 0.548 139 P HA 0.389 nan 4.420 nan 0.000 0.256 139 P C 0.855 178.139 177.300 -0.027 0.000 1.384 139 P CA 1.593 64.671 63.100 -0.036 0.000 0.879 139 P CB -0.056 31.622 31.700 -0.037 0.000 1.403 140 G N 0.775 109.559 108.800 -0.026 0.000 2.756 140 G HA2 -0.210 3.752 3.960 0.004 0.000 0.678 140 G HA3 -0.210 3.752 3.960 0.004 0.000 0.678 140 G C -0.808 174.085 174.900 -0.011 0.000 1.349 140 G CA -0.815 44.276 45.100 -0.016 0.000 0.847 140 G HN 0.429 nan 8.290 nan 0.000 0.548 141 K N 0.430 120.831 120.400 0.002 0.000 2.504 141 K HA 0.079 4.401 4.320 0.004 0.000 0.278 141 K C 1.359 177.959 176.600 0.000 0.000 1.025 141 K CA 0.847 57.139 56.287 0.008 0.000 1.093 141 K CB 0.276 32.785 32.500 0.015 0.000 0.873 141 K HN 0.481 nan 8.250 nan 0.000 0.483 142 Q N 3.085 122.885 119.800 0.000 0.000 2.394 142 Q HA 0.053 4.395 4.340 0.004 0.000 0.218 142 Q C 0.065 176.070 176.000 0.007 0.000 0.907 142 Q CA 0.924 56.727 55.803 0.001 0.000 0.919 142 Q CB 0.610 29.348 28.738 -0.001 0.000 1.051 142 Q HN 0.699 nan 8.270 nan 0.000 0.538 143 R N -0.665 119.840 120.500 0.009 0.000 2.739 143 R HA 0.380 4.723 4.340 0.004 0.000 0.271 143 R C -0.693 175.609 176.300 0.003 0.000 1.010 143 R CA -0.571 55.535 56.100 0.010 0.000 0.897 143 R CB 0.737 31.049 30.300 0.020 0.000 1.236 143 R HN -0.317 nan 8.270 nan 0.000 0.466 144 D N 0.605 121.005 120.400 -0.000 0.000 2.289 144 D HA -0.037 4.605 4.640 0.004 0.000 0.207 144 D C -0.356 175.935 176.300 -0.015 0.000 0.966 144 D CA 1.172 55.166 54.000 -0.010 0.000 0.868 144 D CB 0.576 41.372 40.800 -0.006 0.000 0.943 144 D HN 0.599 nan 8.370 nan 0.000 0.514 145 E N 0.370 120.569 120.200 -0.002 0.000 2.246 145 E HA 0.469 4.821 4.350 0.004 0.000 0.266 145 E C -0.996 175.620 176.600 0.026 0.000 0.880 145 E CA -0.757 55.645 56.400 0.004 0.000 0.762 145 E CB 2.601 32.305 29.700 0.006 0.000 1.180 145 E HN -0.307 nan 8.360 nan 0.000 0.416 146 V N 2.866 122.803 119.914 0.039 0.000 2.370 146 V HA 0.204 4.327 4.120 0.004 0.000 0.279 146 V C 0.164 176.314 176.094 0.094 0.000 1.029 146 V CA -0.542 61.808 62.300 0.082 0.000 0.870 146 V CB 1.469 33.362 31.823 0.117 0.000 0.984 146 V HN 0.772 nan 8.190 nan 0.000 0.451 147 T N 5.520 120.124 114.554 0.084 0.000 2.870 147 T HA 0.430 4.782 4.350 0.004 0.000 0.300 147 T C 0.021 174.771 174.700 0.083 0.000 0.989 147 T CA -0.105 62.036 62.100 0.069 0.000 1.139 147 T CB 0.955 69.847 68.868 0.040 0.000 0.920 147 T HN 0.711 nan 8.240 nan 0.000 0.537 148 V N 1.824 121.803 119.914 0.108 0.000 3.046 148 V HA 0.895 5.018 4.120 0.004 0.000 0.316 148 V C -0.534 175.597 176.094 0.062 0.000 1.104 148 V CA -1.457 60.909 62.300 0.109 0.000 1.006 148 V CB 1.375 33.336 31.823 0.229 0.000 1.058 148 V HN 0.718 nan 8.190 nan 0.000 0.440 149 L N 0.541 121.691 121.223 -0.121 0.000 2.335 149 L HA 1.041 5.383 4.340 0.004 0.000 0.268 149 L C 0.481 176.783 176.870 -0.948 0.000 1.016 149 L CA -0.450 54.133 54.840 -0.428 0.000 0.805 149 L CB 0.777 42.592 42.059 -0.406 0.000 1.311 149 L HN 0.936 nan 8.230 nan 0.000 0.456 150 G N -0.385 107.540 108.800 -1.459 0.000 2.404 150 G HA2 0.331 4.294 3.960 0.004 0.000 0.316 150 G HA3 0.331 4.294 3.960 0.004 0.000 0.316 150 G C -1.262 173.398 174.900 -0.399 0.000 1.074 150 G CA -0.193 44.044 45.100 -1.438 0.000 0.989 150 G HN 0.506 nan 8.290 nan 0.000 0.430 151 Y N 4.117 124.253 120.300 -0.275 0.000 2.616 151 Y HA 0.286 4.839 4.550 0.004 0.000 0.350 151 Y C 0.672 176.731 175.900 0.266 0.000 1.119 151 Y CA -1.009 57.078 58.100 -0.021 0.000 1.467 151 Y CB 0.030 38.525 38.460 0.058 0.000 1.287 151 Y HN 0.302 nan 8.280 nan 0.000 0.504 152 L N 5.407 126.836 121.223 0.343 0.000 2.371 152 L HA 0.365 4.708 4.340 0.004 0.000 0.272 152 L C -0.526 176.452 176.870 0.179 0.000 1.124 152 L CA -0.135 54.907 54.840 0.336 0.000 0.816 152 L CB 0.642 42.729 42.059 0.046 0.000 1.129 152 L HN 0.364 nan 8.230 nan 0.000 0.448 153 F N -0.078 119.943 119.950 0.118 0.000 2.620 153 F HA 0.456 4.985 4.527 0.004 0.000 0.320 153 F C -0.383 175.323 175.800 -0.157 0.000 1.069 153 F CA -0.725 57.195 58.000 -0.132 0.000 0.953 153 F CB 1.546 40.303 39.000 -0.405 0.000 1.322 153 F HN 0.145 nan 8.300 nan 0.000 0.479 154 Y N 1.098 121.486 120.300 0.147 0.000 2.309 154 Y HA 0.496 5.049 4.550 0.004 0.000 0.327 154 Y C -0.085 175.829 175.900 0.023 0.000 1.172 154 Y CA -0.670 57.502 58.100 0.120 0.000 1.280 154 Y CB 0.797 39.340 38.460 0.139 0.000 1.234 154 Y HN 0.077 nan 8.280 nan 0.000 0.512 155 V N 2.892 122.905 119.914 0.165 0.000 2.448 155 V HA 0.560 4.682 4.120 0.004 0.000 0.295 155 V C 0.511 176.605 176.094 0.001 0.000 1.025 155 V CA -1.132 61.161 62.300 -0.010 0.000 0.859 155 V CB 1.363 33.168 31.823 -0.031 0.000 0.988 155 V HN 0.973 nan 8.190 nan 0.000 0.431 156 G N 1.605 110.364 108.800 -0.068 0.000 2.527 156 G HA2 0.253 4.216 3.960 0.004 0.000 0.248 156 G HA3 0.253 4.216 3.960 0.004 0.000 0.248 156 G C -0.335 174.519 174.900 -0.076 0.000 1.231 156 G CA -0.204 44.902 45.100 0.010 0.000 0.838 156 G HN 0.700 nan 8.290 nan 0.000 0.570 157 D N 0.684 121.089 120.400 0.008 0.000 2.359 157 D HA 0.015 4.657 4.640 0.004 0.000 0.250 157 D C 1.475 177.613 176.300 -0.270 0.000 1.264 157 D CA -0.465 53.468 54.000 -0.112 0.000 0.911 157 D CB 0.678 41.444 40.800 -0.057 0.000 1.056 157 D HN 0.472 nan 8.370 nan 0.000 0.499 158 D N 2.911 123.100 120.400 -0.351 0.000 2.269 158 D HA -0.167 4.475 4.640 0.004 0.000 0.208 158 D C 0.961 177.085 176.300 -0.293 0.000 0.963 158 D CA 0.555 54.277 54.000 -0.463 0.000 0.864 158 D CB 0.179 40.648 40.800 -0.552 0.000 0.936 158 D HN 0.335 nan 8.370 nan 0.000 0.505 159 K N 0.218 120.484 120.400 -0.223 0.000 2.288 159 K HA 0.096 4.418 4.320 0.004 0.000 0.201 159 K C 2.068 178.551 176.600 -0.195 0.000 1.048 159 K CA 0.222 56.407 56.287 -0.170 0.000 0.956 159 K CB 0.096 32.526 32.500 -0.118 0.000 0.746 159 K HN 0.163 nan 8.250 nan 0.000 0.461 160 I N 1.517 121.934 120.570 -0.254 0.000 3.564 160 I HA -0.085 4.087 4.170 0.004 0.000 0.294 160 I C 0.480 176.373 176.117 -0.374 0.000 1.289 160 I CA 0.334 61.478 61.300 -0.261 0.000 1.325 160 I CB 0.159 37.980 38.000 -0.298 0.000 1.039 160 I HN 0.154 nan 8.210 nan 0.000 0.474 161 T N -2.963 111.249 114.554 -0.571 0.000 2.949 161 T HA 0.247 4.599 4.350 0.004 0.000 0.287 161 T C 0.282 174.579 174.700 -0.672 0.000 1.034 161 T CA -0.575 60.811 62.100 -1.190 0.000 1.018 161 T CB 1.592 69.805 68.868 -1.093 0.000 1.135 161 T HN 0.178 nan 8.240 nan 0.000 0.532 162 D N 0.546 120.546 120.400 -0.667 0.000 2.525 162 D HA 0.181 4.824 4.640 0.004 0.000 0.229 162 D C 0.140 176.358 176.300 -0.137 0.000 1.202 162 D CA -0.413 53.463 54.000 -0.207 0.000 0.828 162 D CB -0.498 40.295 40.800 -0.012 0.000 1.008 162 D HN 0.485 nan 8.370 nan 0.000 0.493 163 L N 0.946 122.055 121.223 -0.190 0.000 2.357 163 L HA 0.369 4.711 4.340 0.004 0.000 0.273 163 L C -1.831 174.964 176.870 -0.126 0.000 1.080 163 L CA -1.993 52.761 54.840 -0.144 0.000 0.803 163 L CB 1.367 43.301 42.059 -0.207 0.000 1.174 163 L HN -0.193 nan 8.230 nan 0.000 0.443 164 P HA 0.085 nan 4.420 nan 0.000 0.220 164 P C -0.895 176.267 177.300 -0.230 0.000 1.806 164 P CA -0.233 62.794 63.100 -0.123 0.000 0.976 164 P CB -0.444 31.240 31.700 -0.026 0.000 1.952 165 Y N 0.155 120.352 120.300 -0.171 0.000 2.511 165 Y HA 0.022 4.574 4.550 0.004 0.000 0.332 165 Y C 1.706 177.553 175.900 -0.089 0.000 1.177 165 Y CA 0.232 58.237 58.100 -0.157 0.000 1.422 165 Y CB 0.474 38.845 38.460 -0.149 0.000 1.271 165 Y HN 0.248 nan 8.280 nan 0.000 0.550 166 Q N 3.092 122.949 119.800 0.095 0.000 2.361 166 Q HA -0.023 4.319 4.340 0.004 0.000 0.276 166 Q C -0.614 175.394 176.000 0.013 0.000 1.022 166 Q CA -0.500 55.307 55.803 0.008 0.000 0.898 166 Q CB 0.622 29.325 28.738 -0.058 0.000 1.246 166 Q HN 0.575 nan 8.270 nan 0.000 0.410 167 Q N 3.207 122.997 119.800 -0.017 0.000 2.260 167 Q HA 0.430 4.772 4.340 0.004 0.000 0.238 167 Q C -2.134 173.851 176.000 -0.024 0.000 0.948 167 Q CA -1.887 53.905 55.803 -0.019 0.000 0.895 167 Q CB 0.515 29.241 28.738 -0.019 0.000 1.218 167 Q HN 0.565 nan 8.270 nan 0.000 0.470 168 P HA 0.074 nan 4.420 nan 0.000 0.269 168 P C -0.663 176.631 177.300 -0.010 0.000 1.215 168 P CA -0.147 62.937 63.100 -0.027 0.000 0.780 168 P CB 0.536 32.215 31.700 -0.034 0.000 0.898 169 V N 2.645 122.564 119.914 0.010 0.000 2.349 169 V HA 0.057 4.179 4.120 0.004 0.000 0.284 169 V C 1.381 177.497 176.094 0.036 0.000 1.014 169 V CA -0.075 62.238 62.300 0.021 0.000 0.826 169 V CB 0.776 32.612 31.823 0.021 0.000 1.009 169 V HN 0.680 nan 8.190 nan 0.000 0.431 170 T N 2.867 117.433 114.554 0.020 0.000 2.737 170 T HA -0.139 4.213 4.350 0.004 0.000 0.269 170 T C 1.806 176.528 174.700 0.036 0.000 1.040 170 T CA 1.254 63.366 62.100 0.021 0.000 1.142 170 T CB -0.437 68.438 68.868 0.011 0.000 0.861 170 T HN 1.167 nan 8.240 nan 0.000 0.456 171 G N 3.550 112.370 108.800 0.034 0.000 2.679 171 G HA2 -0.450 3.513 3.960 0.004 0.000 0.373 171 G HA3 -0.450 3.513 3.960 0.004 0.000 0.373 171 G C 0.926 175.860 174.900 0.058 0.000 1.114 171 G CA 1.969 47.093 45.100 0.040 0.000 0.898 171 G HN 0.730 nan 8.290 nan 0.000 0.648 172 K N -0.483 119.982 120.400 0.107 0.000 2.847 172 K HA 0.180 4.502 4.320 0.004 0.000 0.251 172 K C 1.075 177.791 176.600 0.193 0.000 1.299 172 K CA 0.135 56.502 56.287 0.132 0.000 0.926 172 K CB -0.605 31.967 32.500 0.120 0.000 1.824 172 K HN 0.632 nan 8.250 nan 0.000 0.388 173 H N 2.055 121.277 119.070 0.254 0.000 2.629 173 H HA 0.098 4.656 4.556 0.004 0.000 0.357 173 H C 0.648 176.076 175.328 0.167 0.000 1.121 173 H CA 0.550 56.722 56.048 0.207 0.000 1.406 173 H CB 1.442 31.335 29.762 0.219 0.000 1.456 173 H HN 0.475 nan 8.280 nan 0.000 0.579 174 E N 4.485 124.494 120.200 -0.320 0.000 2.219 174 E HA -0.201 4.151 4.350 0.004 0.000 0.198 174 E C 1.860 178.510 176.600 0.084 0.000 0.998 174 E CA 0.798 57.133 56.400 -0.109 0.000 0.818 174 E CB -0.079 29.513 29.700 -0.181 0.000 0.741 174 E HN 0.737 nan 8.360 nan 0.000 0.477 175 W N 0.292 121.632 121.300 0.067 0.000 2.363 175 W HA -0.243 4.419 4.660 0.005 0.000 0.296 175 W C 0.829 177.216 176.519 -0.220 0.000 1.212 175 W CA 1.062 58.334 57.345 -0.123 0.000 1.260 175 W CB -0.276 29.005 29.460 -0.299 0.000 1.131 175 W HN 0.141 nan 8.180 nan 0.000 0.530 176 Y N 0.748 121.033 120.300 -0.026 0.000 2.616 176 Y HA -0.141 4.411 4.550 0.004 0.000 0.296 176 Y C 2.102 177.897 175.900 -0.175 0.000 1.154 176 Y CA 1.300 59.292 58.100 -0.180 0.000 1.325 176 Y CB -0.624 37.831 38.460 -0.009 0.000 1.007 176 Y HN -0.015 nan 8.280 nan 0.000 0.542 177 D N 0.556 120.933 120.400 -0.039 0.000 2.394 177 D HA -0.102 4.540 4.640 0.004 0.000 0.237 177 D C 2.001 178.232 176.300 -0.116 0.000 1.028 177 D CA 1.223 55.196 54.000 -0.046 0.000 0.937 177 D CB -0.273 40.522 40.800 -0.008 0.000 1.072 177 D HN 0.282 nan 8.370 nan 0.000 0.457 178 I N -0.400 120.093 120.570 -0.129 0.000 2.493 178 I HA -0.088 4.084 4.170 0.004 0.000 0.254 178 I C 2.263 178.260 176.117 -0.199 0.000 1.160 178 I CA 1.005 62.238 61.300 -0.112 0.000 1.445 178 I CB -0.612 37.375 38.000 -0.022 0.000 1.086 178 I HN -0.017 nan 8.210 nan 0.000 0.433 179 R N 1.316 121.511 120.500 -0.509 0.000 2.241 179 R HA -0.013 4.329 4.340 0.004 0.000 0.224 179 R C 1.360 177.583 176.300 -0.128 0.000 1.101 179 R CA 0.859 56.615 56.100 -0.572 0.000 0.995 179 R CB -0.325 29.032 30.300 -1.571 0.000 0.870 179 R HN 0.306 nan 8.270 nan 0.000 0.463 180 R N 0.726 121.138 120.500 -0.146 0.000 2.468 180 R HA 0.273 4.615 4.340 0.004 0.000 0.280 180 R C -0.375 175.875 176.300 -0.084 0.000 0.963 180 R CA 0.034 56.086 56.100 -0.080 0.000 1.083 180 R CB 0.654 30.916 30.300 -0.063 0.000 1.200 180 R HN 0.155 nan 8.270 nan 0.000 0.541 181 K N 1.907 122.264 120.400 -0.073 0.000 2.292 181 K HA 0.181 4.503 4.320 0.004 0.000 0.257 181 K C -0.238 176.341 176.600 -0.035 0.000 0.940 181 K CA -0.617 55.635 56.287 -0.058 0.000 0.811 181 K CB 2.389 34.864 32.500 -0.042 0.000 1.120 181 K HN -0.039 nan 8.250 nan 0.000 0.428 182 K N 1.290 121.664 120.400 -0.043 0.000 2.559 182 K HA 0.208 4.531 4.320 0.004 0.000 0.279 182 K C -0.615 176.011 176.600 0.043 0.000 0.967 182 K CA 0.200 56.480 56.287 -0.011 0.000 1.000 182 K CB 0.618 33.113 32.500 -0.008 0.000 0.890 182 K HN 0.555 nan 8.250 nan 0.000 0.501 186 T N -0.024 114.591 114.554 0.101 0.000 2.684 186 T HA -0.178 4.174 4.350 0.004 0.000 0.267 186 T C 1.581 176.293 174.700 0.020 0.000 1.036 186 T CA 1.631 63.779 62.100 0.080 0.000 1.148 186 T CB -0.184 68.714 68.868 0.049 0.000 0.863 186 T HN 0.328 nan 8.240 nan 0.000 0.436 187 Q N 0.635 120.437 119.800 0.003 0.000 2.096 187 Q HA -0.014 4.329 4.340 0.004 0.000 0.204 187 Q C 2.660 178.652 176.000 -0.013 0.000 0.982 187 Q CA 1.701 57.486 55.803 -0.029 0.000 0.850 187 Q CB -0.712 28.015 28.738 -0.018 0.000 0.901 187 Q HN 0.580 nan 8.270 nan 0.000 0.422 188 A N -0.314 122.523 122.820 0.029 0.000 1.972 188 A HA -0.105 4.217 4.320 0.004 0.000 0.219 188 A C 2.306 179.926 177.584 0.059 0.000 1.169 188 A CA 1.441 53.510 52.037 0.053 0.000 0.635 188 A CB -0.350 18.701 19.000 0.086 0.000 0.810 188 A HN 0.232 nan 8.150 nan 0.000 0.446 189 V N -0.742 119.195 119.914 0.039 0.000 2.649 189 V HA -0.118 4.004 4.120 0.004 0.000 0.248 189 V C 2.220 178.294 176.094 -0.034 0.000 1.054 189 V CA 1.393 63.691 62.300 -0.004 0.000 1.073 189 V CB -0.430 31.334 31.823 -0.098 0.000 0.699 189 V HN 0.492 nan 8.190 nan 0.000 0.463 190 I N 0.226 120.761 120.570 -0.058 0.000 2.394 190 I HA -0.172 4.000 4.170 0.004 0.000 0.251 190 I C 2.354 178.462 176.117 -0.015 0.000 1.136 190 I CA 1.321 62.571 61.300 -0.084 0.000 1.425 190 I CB -0.252 37.554 38.000 -0.323 0.000 1.079 190 I HN 0.315 nan 8.210 nan 0.000 0.425 191 E N 0.837 121.034 120.200 -0.005 0.000 2.021 191 E HA -0.238 4.115 4.350 0.004 0.000 0.200 191 E C 2.223 178.887 176.600 0.105 0.000 1.015 191 E CA 1.786 58.213 56.400 0.045 0.000 0.824 191 E CB -0.340 29.387 29.700 0.046 0.000 0.762 191 E HN 0.385 nan 8.360 nan 0.000 0.454 192 L N 0.088 121.392 121.223 0.135 0.000 2.043 192 L HA -0.275 4.067 4.340 0.004 0.000 0.212 192 L C 2.573 179.505 176.870 0.103 0.000 1.075 192 L CA 1.292 56.284 54.840 0.253 0.000 0.752 192 L CB -0.694 41.546 42.059 0.301 0.000 0.891 192 L HN 0.266 nan 8.230 nan 0.000 0.432 193 A N 0.028 122.800 122.820 -0.080 0.000 1.858 193 A HA -0.159 4.163 4.320 0.004 0.000 0.216 193 A C 2.547 179.984 177.584 -0.246 0.000 1.190 193 A CA 1.842 53.615 52.037 -0.441 0.000 0.617 193 A CB -0.807 17.805 19.000 -0.646 0.000 0.827 193 A HN 0.400 nan 8.150 nan 0.000 0.443 194 A N -0.377 122.506 122.820 0.105 0.000 1.930 194 A HA 0.203 4.525 4.320 0.004 0.000 0.217 194 A C 2.470 180.155 177.584 0.168 0.000 1.175 194 A CA 2.027 54.219 52.037 0.258 0.000 0.627 194 A CB -0.905 18.262 19.000 0.278 0.000 0.815 194 A HN 1.000 nan 8.150 nan 0.000 0.443 195 A N 0.368 123.285 122.820 0.161 0.000 1.873 195 A HA -0.065 4.257 4.320 0.004 0.000 0.215 195 A C 2.534 180.186 177.584 0.112 0.000 1.186 195 A CA 2.270 54.447 52.037 0.233 0.000 0.616 195 A CB -1.014 18.200 19.000 0.356 0.000 0.823 195 A HN 0.943 nan 8.150 nan 0.000 0.442 196 S N -0.411 115.225 115.700 -0.107 0.000 2.383 196 S HA -0.157 4.316 4.470 0.004 0.000 0.227 196 S C 1.988 176.629 174.600 0.069 0.000 1.026 196 S CA 1.338 59.349 58.200 -0.314 0.000 0.981 196 S CB -0.298 62.559 63.200 -0.571 0.000 0.818 196 S HN 0.394 nan 8.310 nan 0.000 0.472 197 K N 1.605 122.119 120.400 0.190 0.000 2.020 197 K HA -0.192 4.130 4.320 0.004 0.000 0.212 197 K C 1.882 178.494 176.600 0.019 0.000 1.050 197 K CA 2.226 58.630 56.287 0.194 0.000 0.929 197 K CB -0.941 31.683 32.500 0.207 0.000 0.714 197 K HN 0.547 nan 8.250 nan 0.000 0.443 198 D N -0.542 119.880 120.400 0.037 0.000 2.117 198 D HA -0.149 4.493 4.640 0.004 0.000 0.198 198 D C 2.085 178.277 176.300 -0.179 0.000 0.982 198 D CA 1.031 55.045 54.000 0.025 0.000 0.828 198 D CB 0.120 41.031 40.800 0.184 0.000 0.967 198 D HN -0.001 nan 8.370 nan 0.000 0.464 199 R N -0.854 119.374 120.500 -0.452 0.000 2.066 199 R HA -0.075 4.267 4.340 0.004 0.000 0.232 199 R C 1.350 177.126 176.300 -0.872 0.000 1.131 199 R CA 1.670 57.191 56.100 -0.965 0.000 0.955 199 R CB -0.546 28.849 30.300 -1.508 0.000 0.851 199 R HN 0.382 nan 8.270 nan 0.000 0.432 200 Y N -2.600 117.389 120.300 -0.518 0.000 2.498 200 Y HA 0.348 4.900 4.550 0.004 0.000 0.259 200 Y C 1.327 176.810 175.900 -0.695 0.000 1.086 200 Y CA 0.188 57.886 58.100 -0.671 0.000 1.287 200 Y CB 0.778 38.604 38.460 -1.056 0.000 1.146 200 Y HN 0.266 nan 8.280 nan 0.000 0.523 201 G N 0.136 108.686 108.800 -0.417 0.000 2.131 201 G HA2 -0.271 3.691 3.960 0.004 0.000 0.223 201 G HA3 -0.271 3.691 3.960 0.004 0.000 0.223 201 G C -0.153 174.592 174.900 -0.258 0.000 0.990 201 G CA -0.564 44.379 45.100 -0.262 0.000 0.671 201 G HN 0.102 nan 8.290 nan 0.000 0.521 202 F N 0.486 120.330 119.950 -0.178 0.000 2.646 202 F HA 0.296 4.825 4.527 0.003 0.000 0.363 202 F C 1.800 177.354 175.800 -0.410 0.000 1.143 202 F CA 0.942 58.704 58.000 -0.396 0.000 1.356 202 F CB 0.577 39.101 39.000 -0.793 0.000 1.055 202 F HN 0.080 nan 8.300 nan 0.000 0.606 203 K N 0.192 120.485 120.400 -0.178 0.000 2.438 203 K HA 0.191 4.513 4.320 0.004 0.000 0.206 203 K C -0.869 175.563 176.600 -0.281 0.000 1.081 203 K CA -0.102 56.083 56.287 -0.169 0.000 1.053 203 K CB 0.550 33.014 32.500 -0.060 0.000 0.908 203 K HN 0.512 nan 8.250 nan 0.000 0.556 204 D N 0.166 120.269 120.400 -0.495 0.000 2.649 204 D HA 0.427 5.069 4.640 0.004 0.000 0.249 204 D C -1.036 174.719 176.300 -0.910 0.000 1.112 204 D CA -0.283 53.423 54.000 -0.490 0.000 0.850 204 D CB 1.108 41.728 40.800 -0.300 0.000 1.399 204 D HN -0.175 nan 8.370 nan 0.000 0.503 205 F N 0.762 120.533 119.950 -0.299 0.000 2.588 205 F HA 0.528 5.057 4.527 0.004 0.000 0.314 205 F C 0.126 175.704 175.800 -0.369 0.000 1.069 205 F CA -1.008 56.767 58.000 -0.375 0.000 0.931 205 F CB 2.115 40.917 39.000 -0.329 0.000 1.260 205 F HN -0.045 nan 8.300 nan 0.000 0.465 206 K N 2.437 122.711 120.400 -0.210 0.000 2.507 206 K HA 0.615 4.938 4.320 0.004 0.000 0.251 206 K C -2.038 174.413 176.600 -0.248 0.000 0.943 206 K CA -0.815 55.265 56.287 -0.344 0.000 0.794 206 K CB 1.947 34.059 32.500 -0.648 0.000 1.188 206 K HN 0.632 nan 8.250 nan 0.000 0.428 207 L N 3.629 124.733 121.223 -0.200 0.000 2.289 207 L HA 0.434 4.776 4.340 0.004 0.000 0.285 207 L C -0.664 176.084 176.870 -0.203 0.000 1.049 207 L CA -0.173 54.554 54.840 -0.188 0.000 0.804 207 L CB 1.004 42.966 42.059 -0.161 0.000 1.195 207 L HN 0.504 nan 8.230 nan 0.000 0.428 208 K N 3.495 123.687 120.400 -0.345 0.000 2.316 208 K HA 0.565 4.887 4.320 0.004 0.000 0.289 208 K C 0.119 176.625 176.600 -0.156 0.000 1.070 208 K CA 0.301 56.354 56.287 -0.390 0.000 0.928 208 K CB 0.561 32.425 32.500 -1.061 0.000 1.039 208 K HN 0.823 nan 8.250 nan 0.000 0.480 209 G N 1.449 110.199 108.800 -0.084 0.000 2.702 209 G HA2 0.482 4.444 3.960 0.004 0.000 0.254 209 G HA3 0.482 4.444 3.960 0.004 0.000 0.254 209 G C 0.314 175.208 174.900 -0.009 0.000 1.380 209 G CA -0.504 44.613 45.100 0.028 0.000 1.042 209 G HN 0.988 nan 8.290 nan 0.000 0.557 210 G N -2.730 106.076 108.800 0.010 0.000 2.136 210 G HA2 -0.164 3.799 3.960 0.004 0.000 0.242 210 G HA3 -0.164 3.799 3.960 0.004 0.000 0.242 210 G C 0.656 175.568 174.900 0.020 0.000 0.989 210 G CA 0.781 45.890 45.100 0.015 0.000 0.682 210 G HN 1.167 nan 8.290 nan 0.000 0.522 211 V N -1.455 118.426 119.914 -0.055 0.000 2.743 211 V HA 0.520 4.642 4.120 0.004 0.000 0.237 211 V C 1.310 177.114 176.094 -0.484 0.000 1.113 211 V CA 1.186 63.275 62.300 -0.351 0.000 1.141 211 V CB -0.350 31.101 31.823 -0.621 0.000 0.873 211 V HN 0.180 nan 8.190 nan 0.000 0.486 212 F N 0.063 119.980 119.950 -0.055 0.000 2.544 212 F HA 0.570 5.099 4.527 0.004 0.000 0.378 212 F C 0.606 176.435 175.800 0.049 0.000 1.112 212 F CA -1.488 56.474 58.000 -0.062 0.000 1.115 212 F CB 0.121 39.005 39.000 -0.193 0.000 1.436 212 F HN -0.111 nan 8.300 nan 0.000 0.496 213 E N -0.055 120.300 120.200 0.259 0.000 2.415 213 E HA 0.222 4.575 4.350 0.004 0.000 0.262 213 E C 1.152 177.841 176.600 0.147 0.000 1.038 213 E CA 0.599 57.086 56.400 0.145 0.000 0.921 213 E CB 0.510 30.249 29.700 0.064 0.000 0.950 213 E HN 0.715 nan 8.360 nan 0.000 0.438 214 G N 2.005 110.828 108.800 0.040 0.000 2.631 214 G HA2 -0.415 3.547 3.960 0.004 0.000 0.219 214 G HA3 -0.415 3.547 3.960 0.004 0.000 0.219 214 G C 1.597 176.475 174.900 -0.037 0.000 1.214 214 G CA 1.490 46.525 45.100 -0.108 0.000 0.785 214 G HN 0.608 nan 8.290 nan 0.000 0.596 215 S N 0.437 116.080 115.700 -0.094 0.000 2.374 215 S HA -0.139 4.333 4.470 0.004 0.000 0.227 215 S C 2.095 176.711 174.600 0.026 0.000 1.037 215 S CA 1.802 59.976 58.200 -0.043 0.000 1.024 215 S CB -0.374 62.791 63.200 -0.059 0.000 0.861 215 S HN 0.458 nan 8.310 nan 0.000 0.456 216 K N 1.130 121.554 120.400 0.040 0.000 2.020 216 K HA -0.157 4.165 4.320 0.004 0.000 0.212 216 K C 2.413 179.100 176.600 0.144 0.000 1.050 216 K CA 1.997 58.311 56.287 0.045 0.000 0.929 216 K CB -0.327 32.166 32.500 -0.013 0.000 0.714 216 K HN 0.594 nan 8.250 nan 0.000 0.443 217 E N 0.305 120.655 120.200 0.250 0.000 2.153 217 E HA -0.165 4.187 4.350 0.004 0.000 0.194 217 E C 1.992 178.752 176.600 0.266 0.000 0.988 217 E CA 0.736 57.353 56.400 0.363 0.000 0.811 217 E CB 0.010 29.984 29.700 0.456 0.000 0.746 217 E HN 0.234 nan 8.360 nan 0.000 0.466 218 I N 1.682 122.380 120.570 0.212 0.000 2.315 218 I HA -0.216 3.957 4.170 0.004 0.000 0.248 218 I C 1.645 177.826 176.117 0.107 0.000 1.117 218 I CA 1.312 62.704 61.300 0.154 0.000 1.404 218 I CB -0.972 37.086 38.000 0.097 0.000 1.071 218 I HN 0.044 nan 8.210 nan 0.000 0.419 219 D N 0.785 121.240 120.400 0.091 0.000 2.104 219 D HA -0.149 4.494 4.640 0.004 0.000 0.194 219 D C 2.204 178.553 176.300 0.081 0.000 0.994 219 D CA 1.702 55.743 54.000 0.068 0.000 0.830 219 D CB -0.330 40.498 40.800 0.046 0.000 0.959 219 D HN 0.234 nan 8.370 nan 0.000 0.452 220 T N 0.288 114.911 114.554 0.114 0.000 2.635 220 T HA -0.141 4.211 4.350 0.004 0.000 0.267 220 T C 2.220 176.961 174.700 0.068 0.000 1.040 220 T CA 1.059 63.221 62.100 0.102 0.000 1.156 220 T CB -0.573 68.388 68.868 0.154 0.000 0.863 220 T HN -0.032 nan 8.240 nan 0.000 0.430 221 V N 1.285 121.246 119.914 0.078 0.000 2.287 221 V HA -0.180 3.943 4.120 0.004 0.000 0.248 221 V C 2.411 178.543 176.094 0.065 0.000 1.053 221 V CA 1.600 63.936 62.300 0.060 0.000 1.027 221 V CB -0.608 31.260 31.823 0.074 0.000 0.646 221 V HN 0.486 nan 8.190 nan 0.000 0.447 222 I N -0.510 120.100 120.570 0.067 0.000 2.163 222 I HA -0.207 3.965 4.170 0.004 0.000 0.243 222 I C 2.657 178.813 176.117 0.066 0.000 1.085 222 I CA 1.422 62.757 61.300 0.058 0.000 1.347 222 I CB -0.441 37.588 38.000 0.048 0.000 1.044 222 I HN 0.319 nan 8.210 nan 0.000 0.408 223 E N 0.714 120.961 120.200 0.079 0.000 2.077 223 E HA -0.170 4.183 4.350 0.004 0.000 0.193 223 E C 2.341 179.042 176.600 0.169 0.000 0.989 223 E CA 1.052 57.526 56.400 0.124 0.000 0.800 223 E CB -0.394 29.374 29.700 0.114 0.000 0.746 223 E HN 0.479 nan 8.360 nan 0.000 0.452 224 L N 0.902 122.196 121.223 0.118 0.000 2.043 224 L HA -0.215 4.127 4.340 0.004 0.000 0.212 224 L C 2.618 179.618 176.870 0.216 0.000 1.075 224 L CA 1.258 56.198 54.840 0.167 0.000 0.752 224 L CB -0.302 41.812 42.059 0.092 0.000 0.891 224 L HN 0.028 nan 8.230 nan 0.000 0.432 225 K N 0.181 120.663 120.400 0.136 0.000 2.097 225 K HA -0.135 4.188 4.320 0.004 0.000 0.205 225 K C 2.048 178.692 176.600 0.073 0.000 1.050 225 K CA 1.239 57.596 56.287 0.117 0.000 0.938 225 K CB 0.056 32.600 32.500 0.073 0.000 0.718 225 K HN 0.297 nan 8.250 nan 0.000 0.442 226 K N -0.592 119.825 120.400 0.027 0.000 2.155 226 K HA -0.121 4.201 4.320 0.004 0.000 0.203 226 K C 2.009 178.492 176.600 -0.195 0.000 1.052 226 K CA 1.144 57.387 56.287 -0.073 0.000 0.948 226 K CB -0.166 32.273 32.500 -0.102 0.000 0.728 226 K HN 0.291 nan 8.250 nan 0.000 0.448 227 H N -1.209 117.729 119.070 -0.221 0.000 2.470 227 H HA 0.056 4.614 4.556 0.004 0.000 0.289 227 H C -0.062 174.806 175.328 -0.766 0.000 1.033 227 H CA 0.844 56.576 56.048 -0.527 0.000 1.331 227 H CB 0.232 29.566 29.762 -0.713 0.000 1.414 227 H HN -0.010 nan 8.280 nan 0.000 0.545 228 F N 0.688 120.706 119.950 0.113 0.000 2.622 228 F HA 0.249 4.778 4.527 0.004 0.000 0.338 228 F C -1.787 174.064 175.800 0.085 0.000 1.334 228 F CA -1.942 56.123 58.000 0.109 0.000 1.179 228 F CB 1.538 40.628 39.000 0.151 0.000 1.471 228 F HN 0.009 nan 8.300 nan 0.000 0.576 229 P HA -0.137 nan 4.420 nan 0.000 0.220 229 P C 0.540 177.903 177.300 0.105 0.000 1.148 229 P CA 1.467 64.624 63.100 0.096 0.000 0.803 229 P CB 0.481 32.207 31.700 0.043 0.000 0.782 230 D N -0.606 119.872 120.400 0.130 0.000 2.354 230 D HA 0.155 4.797 4.640 0.004 0.000 0.209 230 D C 1.010 177.371 176.300 0.101 0.000 1.015 230 D CA 0.145 54.205 54.000 0.099 0.000 0.867 230 D CB 0.084 40.937 40.800 0.088 0.000 0.933 230 D HN 0.124 nan 8.370 nan 0.000 0.520 231 A N 0.763 123.676 122.820 0.156 0.000 2.322 231 A HA 0.444 4.767 4.320 0.004 0.000 0.269 231 A C 0.242 177.874 177.584 0.080 0.000 1.094 231 A CA -0.338 51.775 52.037 0.127 0.000 0.807 231 A CB 0.485 19.640 19.000 0.258 0.000 1.047 231 A HN -0.066 nan 8.150 nan 0.000 0.487 232 R N 0.867 121.368 120.500 0.002 0.000 2.196 232 R HA 0.398 4.740 4.340 0.004 0.000 0.340 232 R C -1.220 175.040 176.300 -0.066 0.000 1.043 232 R CA -0.085 55.991 56.100 -0.040 0.000 0.883 232 R CB 0.402 30.657 30.300 -0.075 0.000 1.078 232 R HN 0.564 nan 8.270 nan 0.000 0.462 233 I N 2.290 122.834 120.570 -0.043 0.000 2.359 233 I HA 0.259 4.432 4.170 0.004 0.000 0.294 233 I C 0.420 176.422 176.117 -0.192 0.000 0.987 233 I CA 0.084 61.350 61.300 -0.057 0.000 1.225 233 I CB 1.894 39.908 38.000 0.023 0.000 1.366 233 I HN 0.609 nan 8.210 nan 0.000 0.466 234 T N 4.241 118.627 114.554 -0.279 0.000 2.906 234 T HA 0.790 5.142 4.350 0.004 0.000 0.295 234 T C -1.030 173.513 174.700 -0.261 0.000 1.061 234 T CA -0.819 61.029 62.100 -0.420 0.000 1.000 234 T CB 1.666 69.995 68.868 -0.898 0.000 1.103 234 T HN 0.346 nan 8.240 nan 0.000 0.486 235 L N 1.473 122.582 121.223 -0.190 0.000 2.365 235 L HA 0.820 5.163 4.340 0.004 0.000 0.273 235 L C -1.547 175.235 176.870 -0.148 0.000 1.000 235 L CA -0.360 54.405 54.840 -0.125 0.000 0.819 235 L CB 1.958 44.002 42.059 -0.026 0.000 1.284 235 L HN 0.912 nan 8.230 nan 0.000 0.418 236 D N 5.421 125.720 120.400 -0.168 0.000 2.420 236 D HA 0.504 5.146 4.640 0.004 0.000 0.255 236 D C -2.350 173.799 176.300 -0.252 0.000 1.185 236 D CA -1.866 52.022 54.000 -0.186 0.000 0.904 236 D CB 1.996 42.729 40.800 -0.110 0.000 1.102 236 D HN 0.322 nan 8.370 nan 0.000 0.534 237 P HA 0.212 nan 4.420 nan 0.000 0.257 237 P C -0.471 176.587 177.300 -0.404 0.000 1.281 237 P CA -0.116 62.641 63.100 -0.572 0.000 0.826 237 P CB -0.069 30.786 31.700 -1.408 0.000 1.237 238 N N -0.620 117.917 118.700 -0.270 0.000 2.725 238 N HA -0.176 4.567 4.740 0.004 0.000 0.249 238 N C 0.788 176.204 175.510 -0.157 0.000 1.103 238 N CA 1.077 54.030 53.050 -0.161 0.000 0.707 238 N CB -1.771 36.678 38.487 -0.063 0.000 1.043 238 N HN 0.310 nan 8.380 nan 0.000 0.553 239 G N -0.851 107.800 108.800 -0.248 0.000 2.305 239 G HA2 -0.368 3.594 3.960 0.004 0.000 0.287 239 G HA3 -0.368 3.594 3.960 0.004 0.000 0.287 239 G C 1.168 176.001 174.900 -0.111 0.000 1.036 239 G CA 0.646 45.637 45.100 -0.183 0.000 0.887 239 G HN 1.205 nan 8.290 nan 0.000 0.505 240 C N -2.823 116.381 119.300 -0.159 0.000 2.697 240 C HA 0.549 5.011 4.460 0.004 0.000 0.267 240 C C 1.051 176.143 174.990 0.170 0.000 1.278 240 C CA -1.380 57.629 59.018 -0.016 0.000 1.708 240 C CB -0.780 26.962 27.740 0.003 0.000 1.860 240 C HN 0.410 nan 8.230 nan 0.000 0.589 241 W N 2.964 124.253 121.300 -0.019 0.000 2.381 241 W HA 0.556 5.218 4.660 0.004 0.000 0.329 241 W C 0.824 177.336 176.519 -0.012 0.000 1.157 241 W CA -0.937 56.401 57.345 -0.012 0.000 1.240 241 W CB 0.557 30.014 29.460 -0.005 0.000 1.199 241 W HN 0.373 nan 8.180 nan 0.000 0.579 242 S N 1.618 117.448 115.700 0.218 0.000 2.600 242 S HA 0.097 4.569 4.470 0.004 0.000 0.265 242 S C 0.933 175.620 174.600 0.144 0.000 1.325 242 S CA -0.563 57.712 58.200 0.126 0.000 1.002 242 S CB 0.916 64.156 63.200 0.067 0.000 0.921 242 S HN 0.444 nan 8.310 nan 0.000 0.554 243 L N 1.111 122.399 121.223 0.108 0.000 1.990 243 L HA -0.106 4.236 4.340 0.004 0.000 0.213 243 L C 1.854 178.798 176.870 0.123 0.000 1.072 243 L CA 2.232 57.148 54.840 0.127 0.000 0.755 243 L CB -1.270 40.828 42.059 0.065 0.000 0.889 243 L HN 0.793 nan 8.230 nan 0.000 0.432 244 D N -0.457 119.981 120.400 0.062 0.000 2.123 244 D HA -0.204 4.438 4.640 0.004 0.000 0.196 244 D C 2.106 178.417 176.300 0.017 0.000 0.992 244 D CA 1.449 55.468 54.000 0.031 0.000 0.833 244 D CB -0.107 40.697 40.800 0.007 0.000 0.954 244 D HN 0.535 nan 8.370 nan 0.000 0.455 245 E N 0.418 120.620 120.200 0.004 0.000 2.033 245 E HA -0.194 4.159 4.350 0.004 0.000 0.199 245 E C 2.110 178.661 176.600 -0.080 0.000 1.011 245 E CA 1.206 57.553 56.400 -0.088 0.000 0.815 245 E CB -0.096 29.523 29.700 -0.135 0.000 0.755 245 E HN 0.206 nan 8.360 nan 0.000 0.451 246 A N 0.926 123.819 122.820 0.122 0.000 1.933 246 A HA -0.182 4.140 4.320 0.004 0.000 0.218 246 A C 2.144 179.954 177.584 0.377 0.000 1.175 246 A CA 1.154 53.411 52.037 0.367 0.000 0.628 246 A CB -0.588 18.736 19.000 0.540 0.000 0.814 246 A HN 0.188 nan 8.150 nan 0.000 0.444 247 I N -1.109 119.610 120.570 0.247 0.000 2.226 247 I HA -0.276 3.897 4.170 0.004 0.000 0.245 247 I C 2.775 178.901 176.117 0.016 0.000 1.100 247 I CA 1.781 63.131 61.300 0.083 0.000 1.374 247 I CB -0.251 37.763 38.000 0.024 0.000 1.057 247 I HN 0.407 nan 8.210 nan 0.000 0.413 248 Q N 1.086 120.881 119.800 -0.008 0.000 2.084 248 Q HA -0.160 4.182 4.340 0.004 0.000 0.202 248 Q C 2.141 178.107 176.000 -0.057 0.000 0.978 248 Q CA 1.707 57.482 55.803 -0.046 0.000 0.844 248 Q CB -0.183 28.513 28.738 -0.071 0.000 0.898 248 Q HN 0.471 nan 8.270 nan 0.000 0.426 249 L N -1.162 120.005 121.223 -0.093 0.000 2.141 249 L HA -0.150 4.192 4.340 0.004 0.000 0.209 249 L C 2.114 178.997 176.870 0.021 0.000 1.094 249 L CA 0.763 55.534 54.840 -0.115 0.000 0.763 249 L CB -0.160 41.676 42.059 -0.372 0.000 0.908 249 L HN 0.354 nan 8.230 nan 0.000 0.437 250 C N -1.667 117.696 119.300 0.104 0.000 2.735 250 C HA 0.072 4.534 4.460 0.004 0.000 0.271 250 C C 2.540 177.559 174.990 0.048 0.000 1.281 250 C CA -0.655 58.455 59.018 0.153 0.000 1.719 250 C CB -0.148 27.803 27.740 0.352 0.000 2.024 250 C HN 0.324 nan 8.230 nan 0.000 0.566 251 K N 1.579 121.977 120.400 -0.004 0.000 2.077 251 K HA -0.173 4.149 4.320 0.004 0.000 0.213 251 K C 1.772 178.359 176.600 -0.021 0.000 1.051 251 K CA 2.025 58.290 56.287 -0.037 0.000 0.929 251 K CB -0.808 31.668 32.500 -0.040 0.000 0.715 251 K HN 0.564 nan 8.250 nan 0.000 0.451 252 G N -0.094 108.703 108.800 -0.004 0.000 3.371 252 G HA2 0.180 4.143 3.960 0.004 0.000 0.248 252 G HA3 0.180 4.143 3.960 0.004 0.000 0.248 252 G C 0.910 175.819 174.900 0.014 0.000 1.161 252 G CA -0.300 44.800 45.100 0.001 0.000 0.796 252 G HN 0.140 nan 8.290 nan 0.000 0.539 253 L N -0.332 120.908 121.223 0.028 0.000 2.769 253 L HA 0.188 4.530 4.340 0.004 0.000 0.240 253 L C 1.806 178.702 176.870 0.044 0.000 1.163 253 L CA -0.275 54.592 54.840 0.044 0.000 0.962 253 L CB -0.083 42.020 42.059 0.073 0.000 1.258 253 L HN 0.144 nan 8.230 nan 0.000 0.513 254 N N 1.837 120.555 118.700 0.031 0.000 2.094 254 N HA -0.213 4.530 4.740 0.004 0.000 0.191 254 N C 0.850 176.379 175.510 0.032 0.000 1.023 254 N CA 2.188 55.256 53.050 0.031 0.000 0.857 254 N CB 0.047 38.545 38.487 0.017 0.000 1.013 254 N HN 0.580 nan 8.380 nan 0.000 0.426 255 D N -0.430 119.986 120.400 0.026 0.000 2.340 255 D HA 0.023 4.666 4.640 0.004 0.000 0.220 255 D C 1.600 177.917 176.300 0.028 0.000 1.039 255 D CA 0.139 54.153 54.000 0.025 0.000 0.866 255 D CB 0.007 40.818 40.800 0.019 0.000 0.913 255 D HN 0.072 nan 8.370 nan 0.000 0.523 256 V N -0.131 119.802 119.914 0.032 0.000 2.599 256 V HA 0.144 4.266 4.120 0.004 0.000 0.237 256 V C 1.074 177.184 176.094 0.026 0.000 1.081 256 V CA 0.069 62.389 62.300 0.034 0.000 1.107 256 V CB -0.108 31.739 31.823 0.040 0.000 0.808 256 V HN 0.134 nan 8.190 nan 0.000 0.486 257 L N 1.286 122.527 121.223 0.031 0.000 2.313 257 L HA 0.171 4.513 4.340 0.004 0.000 0.282 257 L C 1.532 178.404 176.870 0.003 0.000 1.092 257 L CA 0.061 54.906 54.840 0.008 0.000 0.831 257 L CB 1.229 43.320 42.059 0.053 0.000 1.159 257 L HN 0.238 nan 8.230 nan 0.000 0.442 258 T N 2.461 116.978 114.554 -0.062 0.000 2.857 258 T HA -0.051 4.301 4.350 0.004 0.000 0.266 258 T C -0.218 174.527 174.700 0.076 0.000 1.048 258 T CA 1.332 63.415 62.100 -0.027 0.000 1.139 258 T CB -0.093 68.723 68.868 -0.087 0.000 0.874 258 T HN 0.639 nan 8.240 nan 0.000 0.455 259 Y N -2.030 118.276 120.300 0.010 0.000 2.713 259 Y HA 0.652 5.204 4.550 0.004 0.000 0.335 259 Y C -1.762 174.147 175.900 0.014 0.000 1.222 259 Y CA -2.093 56.019 58.100 0.020 0.000 1.061 259 Y CB 0.883 39.337 38.460 -0.009 0.000 1.314 259 Y HN -0.141 nan 8.280 nan 0.000 0.453 260 A N 1.883 124.920 122.820 0.363 0.000 2.285 260 A HA 0.461 4.784 4.320 0.004 0.000 0.310 260 A C -0.928 176.736 177.584 0.133 0.000 1.266 260 A CA -0.625 51.525 52.037 0.189 0.000 0.832 260 A CB 0.878 19.974 19.000 0.160 0.000 1.163 260 A HN 0.741 nan 8.150 nan 0.000 0.499 261 E N 3.022 123.285 120.200 0.105 0.000 2.259 261 E HA 0.171 4.523 4.350 0.004 0.000 0.281 261 E C -0.715 175.787 176.600 -0.163 0.000 1.037 261 E CA -0.401 55.989 56.400 -0.017 0.000 0.854 261 E CB 0.282 29.994 29.700 0.020 0.000 1.051 261 E HN 0.645 nan 8.360 nan 0.000 0.409 262 D N 5.036 125.321 120.400 -0.192 0.000 2.755 262 D HA -0.160 4.483 4.640 0.004 0.000 0.227 262 D C -1.744 174.359 176.300 -0.329 0.000 1.211 262 D CA 0.339 54.201 54.000 -0.231 0.000 0.663 262 D CB -0.363 40.324 40.800 -0.188 0.000 0.983 262 D HN 0.511 nan 8.370 nan 0.000 0.407 263 P HA -0.111 nan 4.420 nan 0.000 0.215 263 P C 0.787 177.905 177.300 -0.303 0.000 1.157 263 P CA 1.046 63.849 63.100 -0.494 0.000 0.859 263 P CB 0.167 31.497 31.700 -0.618 0.000 0.786 264 C N -1.716 117.442 119.300 -0.238 0.000 2.797 264 C HA 0.802 5.264 4.460 0.004 0.000 0.306 264 C C -0.260 174.691 174.990 -0.064 0.000 1.207 264 C CA -1.013 57.964 59.018 -0.068 0.000 1.507 264 C CB 0.372 28.132 27.740 0.032 0.000 2.028 264 C HN 0.037 nan 8.230 nan 0.000 0.475 265 I N 0.804 121.363 120.570 -0.020 0.000 3.522 265 I HA 0.778 4.951 4.170 0.004 0.000 0.292 265 I C 1.210 177.342 176.117 0.025 0.000 1.147 265 I CA 0.057 61.351 61.300 -0.010 0.000 1.032 265 I CB 1.091 39.079 38.000 -0.021 0.000 1.337 265 I HN 1.126 nan 8.210 nan 0.000 0.496 266 G N 1.710 110.530 108.800 0.033 0.000 2.224 266 G HA2 0.335 4.297 3.960 0.004 0.000 0.239 266 G HA3 0.335 4.297 3.960 0.004 0.000 0.239 266 G C -0.686 174.251 174.900 0.063 0.000 1.240 266 G CA 0.135 45.270 45.100 0.058 0.000 0.896 266 G HN 0.697 nan 8.290 nan 0.000 0.496 267 E N 0.899 121.160 120.200 0.102 0.000 2.352 267 E HA 0.354 4.706 4.350 0.004 0.000 0.280 267 E C -0.125 176.579 176.600 0.174 0.000 0.930 267 E CA -1.117 55.343 56.400 0.101 0.000 0.765 267 E CB 0.820 30.566 29.700 0.077 0.000 1.219 267 E HN 0.434 nan 8.360 nan 0.000 0.434 268 N N 1.267 120.041 118.700 0.124 0.000 2.738 268 N HA -0.243 4.500 4.740 0.004 0.000 0.249 268 N C 0.790 176.346 175.510 0.077 0.000 1.047 268 N CA 1.165 54.296 53.050 0.134 0.000 0.707 268 N CB -1.137 37.477 38.487 0.211 0.000 0.937 268 N HN 1.104 nan 8.380 nan 0.000 0.545 269 G N -2.193 106.608 108.800 0.003 0.000 2.304 269 G HA2 -0.401 3.561 3.960 0.004 0.000 0.252 269 G HA3 -0.401 3.561 3.960 0.004 0.000 0.252 269 G C 0.035 174.835 174.900 -0.167 0.000 1.014 269 G CA 0.493 45.521 45.100 -0.120 0.000 0.619 269 G HN 0.478 nan 8.290 nan 0.000 0.525 270 Y N 2.395 122.698 120.300 0.004 0.000 2.346 270 Y HA 0.492 5.044 4.550 0.004 0.000 0.330 270 Y C 1.306 177.209 175.900 0.005 0.000 1.178 270 Y CA 0.071 58.175 58.100 0.007 0.000 1.331 270 Y CB 1.108 39.578 38.460 0.017 0.000 1.253 270 Y HN 0.400 nan 8.280 nan 0.000 0.529 271 S N 0.811 116.598 115.700 0.146 0.000 2.669 271 S HA 0.355 4.827 4.470 0.004 0.000 0.270 271 S C 1.472 176.125 174.600 0.088 0.000 1.225 271 S CA -0.379 57.871 58.200 0.082 0.000 0.991 271 S CB 1.165 64.387 63.200 0.035 0.000 0.987 271 S HN 0.924 nan 8.310 nan 0.000 0.552 272 G N 0.912 109.746 108.800 0.057 0.000 2.469 272 G HA2 -0.236 3.726 3.960 0.004 0.000 0.219 272 G HA3 -0.236 3.726 3.960 0.004 0.000 0.219 272 G C 1.518 176.447 174.900 0.049 0.000 1.150 272 G CA 0.780 45.905 45.100 0.042 0.000 0.763 272 G HN 0.806 nan 8.290 nan 0.000 0.561 273 R N 0.218 120.757 120.500 0.065 0.000 2.090 273 R HA 0.065 4.407 4.340 0.004 0.000 0.228 273 R C 2.558 178.910 176.300 0.086 0.000 1.110 273 R CA 1.251 57.398 56.100 0.078 0.000 0.973 273 R CB -0.239 30.123 30.300 0.105 0.000 0.869 273 R HN 0.445 nan 8.270 nan 0.000 0.440 274 E N 0.390 120.649 120.200 0.098 0.000 2.051 274 E HA -0.122 4.230 4.350 0.004 0.000 0.192 274 E C 0.771 177.413 176.600 0.069 0.000 0.991 274 E CA 0.589 57.056 56.400 0.111 0.000 0.799 274 E CB 0.054 29.869 29.700 0.191 0.000 0.748 274 E HN 0.068 nan 8.360 nan 0.000 0.449 278 E N -0.393 119.849 120.200 0.072 0.000 2.072 278 E HA -0.103 4.249 4.350 0.004 0.000 0.191 278 E C 1.672 178.316 176.600 0.074 0.000 0.985 278 E CA 1.485 57.908 56.400 0.040 0.000 0.801 278 E CB -0.223 29.467 29.700 -0.017 0.000 0.750 278 E HN 0.632 nan 8.360 nan 0.000 0.452 279 F N 2.129 122.079 119.950 0.000 0.000 2.091 279 F HA -0.245 4.284 4.527 0.003 0.000 0.299 279 F C 2.449 178.264 175.800 0.025 0.000 1.103 279 F CA 1.766 59.779 58.000 0.021 0.000 1.228 279 F CB -0.040 38.984 39.000 0.040 0.000 0.984 279 F HN -0.210 nan 8.300 nan 0.000 0.477 280 R N -0.027 120.599 120.500 0.209 0.000 2.081 280 R HA -0.209 4.133 4.340 0.004 0.000 0.235 280 R C 2.464 178.741 176.300 -0.039 0.000 1.131 280 R CA 1.639 57.798 56.100 0.098 0.000 0.960 280 R CB -0.322 30.075 30.300 0.162 0.000 0.856 280 R HN 0.212 nan 8.270 nan 0.000 0.436 281 R N 0.315 120.803 120.500 -0.020 0.000 2.120 281 R HA -0.056 4.286 4.340 0.004 0.000 0.234 281 R C 1.731 177.985 176.300 -0.077 0.000 1.123 281 R CA 1.610 57.690 56.100 -0.034 0.000 0.975 281 R CB 0.113 30.406 30.300 -0.012 0.000 0.866 281 R HN 0.212 nan 8.270 nan 0.000 0.446 282 R N -1.740 118.681 120.500 -0.132 0.000 2.308 282 R HA 0.121 4.464 4.340 0.004 0.000 0.202 282 R C 1.550 177.726 176.300 -0.208 0.000 0.898 282 R CA 1.081 57.095 56.100 -0.143 0.000 1.046 282 R CB 0.577 30.808 30.300 -0.114 0.000 1.026 282 R HN 0.344 nan 8.270 nan 0.000 0.512 283 T N -3.608 110.745 114.554 -0.335 0.000 3.046 283 T HA 0.187 4.539 4.350 0.004 0.000 0.242 283 T C 1.599 176.185 174.700 -0.191 0.000 1.018 283 T CA 0.761 62.655 62.100 -0.344 0.000 1.131 283 T CB 0.547 69.008 68.868 -0.678 0.000 0.904 283 T HN 0.265 nan 8.240 nan 0.000 0.459 284 G N 1.727 110.434 108.800 -0.155 0.000 2.159 284 G HA2 -0.163 3.799 3.960 0.004 0.000 0.256 284 G HA3 -0.163 3.799 3.960 0.004 0.000 0.256 284 G C 0.047 174.935 174.900 -0.020 0.000 0.977 284 G CA 0.088 45.151 45.100 -0.063 0.000 0.652 284 G HN 0.619 nan 8.290 nan 0.000 0.531 285 I N 1.497 122.052 120.570 -0.025 0.000 2.395 285 I HA 0.256 4.428 4.170 0.004 0.000 0.289 285 I C -1.801 174.413 176.117 0.161 0.000 1.023 285 I CA -2.229 59.124 61.300 0.089 0.000 1.350 285 I CB 0.690 38.789 38.000 0.165 0.000 1.409 285 I HN -0.140 nan 8.210 nan 0.000 0.507 286 P HA 0.078 nan 4.420 nan 0.000 0.268 286 P C -0.241 177.174 177.300 0.191 0.000 1.205 286 P CA 0.115 63.305 63.100 0.150 0.000 0.771 286 P CB 0.451 32.237 31.700 0.143 0.000 0.858 287 T N -0.220 114.399 114.554 0.108 0.000 2.908 287 T HA 0.843 5.195 4.350 0.004 0.000 0.290 287 T C -0.783 173.847 174.700 -0.116 0.000 1.034 287 T CA -0.888 61.248 62.100 0.059 0.000 1.010 287 T CB 1.858 70.784 68.868 0.097 0.000 1.068 287 T HN 0.372 nan 8.240 nan 0.000 0.481 288 A N 1.144 123.861 122.820 -0.172 0.000 2.469 288 A HA 0.936 5.259 4.320 0.004 0.000 0.299 288 A C -0.191 177.280 177.584 -0.188 0.000 1.098 288 A CA -0.907 50.953 52.037 -0.295 0.000 0.737 288 A CB 1.959 20.617 19.000 -0.569 0.000 1.312 288 A HN 1.208 nan 8.150 nan 0.000 0.414 289 T N 0.585 115.025 114.554 -0.190 0.000 2.932 289 T HA 0.541 4.894 4.350 0.004 0.000 0.318 289 T C -1.417 173.165 174.700 -0.196 0.000 1.265 289 T CA -0.609 61.393 62.100 -0.163 0.000 1.036 289 T CB 0.976 69.776 68.868 -0.113 0.000 1.209 289 T HN 1.159 nan 8.240 nan 0.000 0.484 293 A N 1.997 124.850 122.820 0.056 0.000 3.214 293 A HA 0.596 4.918 4.320 0.004 0.000 0.304 293 A C 1.066 178.788 177.584 0.230 0.000 0.969 293 A CA 0.392 52.504 52.037 0.126 0.000 0.986 293 A CB -0.660 18.400 19.000 0.100 0.000 1.073 293 A HN 0.439 nan 8.150 nan 0.000 0.487 294 T N -2.383 112.253 114.554 0.137 0.000 3.100 294 T HA 0.129 4.481 4.350 0.004 0.000 0.253 294 T C 0.523 175.071 174.700 -0.252 0.000 1.118 294 T CA 0.741 62.895 62.100 0.090 0.000 1.058 294 T CB -0.588 68.270 68.868 -0.016 0.000 0.953 294 T HN 0.679 nan 8.240 nan 0.000 0.515 295 N N -1.862 116.714 118.700 -0.207 0.000 2.853 295 N HA 0.327 5.069 4.740 0.004 0.000 0.258 295 N C -0.264 175.213 175.510 -0.055 0.000 1.444 295 N CA -1.267 51.458 53.050 -0.541 0.000 0.837 295 N CB -0.008 38.303 38.487 -0.292 0.000 1.489 295 N HN 0.035 nan 8.380 nan 0.000 0.529 296 W N -0.227 121.128 121.300 0.093 0.000 2.342 296 W HA 0.041 4.702 4.660 0.003 0.000 0.297 296 W C 2.413 178.989 176.519 0.096 0.000 1.213 296 W CA 0.933 58.392 57.345 0.190 0.000 1.251 296 W CB 0.015 29.549 29.460 0.124 0.000 1.136 296 W HN 0.556 nan 8.180 nan 0.000 0.526 297 R N 0.867 121.525 120.500 0.264 0.000 2.075 297 R HA -0.093 4.249 4.340 0.004 0.000 0.232 297 R C 0.739 177.132 176.300 0.155 0.000 1.126 297 R CA 1.133 57.329 56.100 0.160 0.000 0.963 297 R CB -0.269 30.114 30.300 0.138 0.000 0.858 297 R HN 0.068 nan 8.270 nan 0.000 0.435 301 H N 1.433 120.586 119.070 0.139 0.000 2.363 301 H HA 0.102 4.661 4.556 0.004 0.000 0.301 301 H C 2.378 177.772 175.328 0.109 0.000 1.074 301 H CA 1.793 57.908 56.048 0.111 0.000 1.354 301 H CB -0.657 29.162 29.762 0.094 0.000 1.397 301 H HN 0.641 nan 8.280 nan 0.000 0.516 302 A N 1.660 124.613 122.820 0.222 0.000 1.908 302 A HA -0.088 4.234 4.320 0.004 0.000 0.218 302 A C 1.779 179.449 177.584 0.143 0.000 1.181 302 A CA 0.749 52.881 52.037 0.159 0.000 0.627 302 A CB -0.701 18.377 19.000 0.130 0.000 0.818 302 A HN 0.180 nan 8.150 nan 0.000 0.445 306 Q N 0.414 120.267 119.800 0.087 0.000 2.463 306 Q HA -0.181 4.161 4.340 0.004 0.000 0.299 306 Q C 0.846 176.892 176.000 0.078 0.000 1.353 306 Q CA 0.912 56.761 55.803 0.077 0.000 0.828 306 Q CB -1.776 26.996 28.738 0.058 0.000 1.157 306 Q HN 0.573 nan 8.270 nan 0.000 0.436 307 S N -1.375 114.375 115.700 0.084 0.000 2.458 307 S HA 0.114 4.586 4.470 0.004 0.000 0.223 307 S C 1.085 175.725 174.600 0.067 0.000 1.019 307 S CA 0.736 58.984 58.200 0.081 0.000 0.937 307 S CB 0.402 63.649 63.200 0.079 0.000 0.788 307 S HN 0.456 nan 8.310 nan 0.000 0.511 308 V N -0.380 119.567 119.914 0.055 0.000 2.656 308 V HA 0.566 4.689 4.120 0.004 0.000 0.307 308 V C -0.298 175.807 176.094 0.017 0.000 1.051 308 V CA -0.830 61.482 62.300 0.020 0.000 0.893 308 V CB 1.967 33.789 31.823 -0.002 0.000 0.999 308 V HN -0.080 nan 8.190 nan 0.000 0.426 309 D N 2.541 122.931 120.400 -0.017 0.000 2.323 309 D HA 0.278 4.920 4.640 0.004 0.000 0.218 309 D C 0.318 176.576 176.300 -0.072 0.000 0.973 309 D CA 1.304 55.292 54.000 -0.020 0.000 0.890 309 D CB 0.999 41.791 40.800 -0.013 0.000 1.011 309 D HN 0.585 nan 8.370 nan 0.000 0.499 310 I N 2.404 122.873 120.570 -0.168 0.000 2.537 310 I HA 0.216 4.388 4.170 0.004 0.000 0.276 310 I C -2.673 173.292 176.117 -0.253 0.000 1.063 310 I CA -1.905 59.242 61.300 -0.255 0.000 1.144 310 I CB 2.209 39.913 38.000 -0.493 0.000 1.252 310 I HN -0.335 nan 8.210 nan 0.000 0.480 311 P HA 0.195 nan 4.420 nan 0.000 0.282 311 P C -0.822 176.321 177.300 -0.262 0.000 1.274 311 P CA -0.394 62.603 63.100 -0.171 0.000 0.770 311 P CB 0.559 32.190 31.700 -0.114 0.000 0.867 312 L N 3.400 124.476 121.223 -0.246 0.000 2.319 312 L HA 0.543 4.886 4.340 0.004 0.000 0.280 312 L C 0.786 177.608 176.870 -0.078 0.000 1.099 312 L CA -0.220 54.475 54.840 -0.241 0.000 0.828 312 L CB -0.173 41.812 42.059 -0.124 0.000 1.150 312 L HN 0.422 nan 8.230 nan 0.000 0.442 313 A N 2.825 125.531 122.820 -0.189 0.000 2.768 313 A HA 0.458 4.780 4.320 0.004 0.000 0.299 313 A C -0.571 176.993 177.584 -0.033 0.000 1.171 313 A CA -0.726 51.115 52.037 -0.326 0.000 0.759 313 A CB 0.333 18.790 19.000 -0.905 0.000 1.267 313 A HN 0.693 nan 8.150 nan 0.000 0.421 314 D N 3.137 123.571 120.400 0.056 0.000 2.177 314 D HA 0.518 5.161 4.640 0.004 0.000 0.247 314 D C -1.288 175.214 176.300 0.337 0.000 1.063 314 D CA -1.778 52.259 54.000 0.063 0.000 0.867 314 D CB 1.652 42.221 40.800 -0.385 0.000 1.168 314 D HN 0.145 nan 8.370 nan 0.000 0.445 315 P HA -0.205 nan 4.420 nan 0.000 0.218 315 P C 0.489 177.848 177.300 0.098 0.000 1.146 315 P CA 1.431 64.638 63.100 0.179 0.000 0.813 315 P CB -0.030 31.697 31.700 0.046 0.000 0.778 316 H N -2.205 116.991 119.070 0.210 0.000 2.423 316 H HA 0.011 4.569 4.556 0.004 0.000 0.297 316 H C 1.346 176.624 175.328 -0.083 0.000 1.075 316 H CA 1.167 57.249 56.048 0.057 0.000 1.342 316 H CB -0.692 29.085 29.762 0.025 0.000 1.395 316 H HN 0.172 nan 8.280 nan 0.000 0.530 317 F N -3.040 117.069 119.950 0.265 0.000 2.731 317 F HA 0.137 4.666 4.527 0.004 0.000 0.298 317 F C 0.617 176.433 175.800 0.027 0.000 1.106 317 F CA -0.092 58.012 58.000 0.175 0.000 1.329 317 F CB 0.352 39.515 39.000 0.272 0.000 1.100 317 F HN 0.116 nan 8.300 nan 0.000 0.592 318 W N 0.395 121.839 121.300 0.239 0.000 2.714 318 W HA 0.279 4.942 4.660 0.005 0.000 0.353 318 W C 0.540 177.157 176.519 0.164 0.000 0.999 318 W CA 0.525 57.972 57.345 0.171 0.000 1.629 318 W CB -0.244 29.290 29.460 0.124 0.000 1.106 318 W HN -0.032 nan 8.180 nan 0.000 0.545 319 T N -2.065 112.671 114.554 0.304 0.000 0.541 319 T HA -0.305 4.048 4.350 0.004 0.000 0.774 319 T C 0.277 175.091 174.700 0.190 0.000 0.992 319 T CA 0.489 62.712 62.100 0.205 0.000 4.077 319 T CB -0.662 68.343 68.868 0.228 0.000 2.303 319 T HN -0.067 nan 8.240 nan 0.000 0.398 320 L N 1.795 123.082 121.223 0.107 0.000 2.131 320 L HA 0.104 4.447 4.340 0.004 0.000 0.206 320 L C 3.285 180.199 176.870 0.073 0.000 1.087 320 L CA 2.418 57.304 54.840 0.077 0.000 0.767 320 L CB -1.137 40.943 42.059 0.034 0.000 0.917 320 L HN 1.119 nan 8.230 nan 0.000 0.441 321 T N -3.405 111.203 114.554 0.090 0.000 2.777 321 T HA -0.071 4.281 4.350 0.004 0.000 0.266 321 T C 2.074 176.854 174.700 0.133 0.000 1.040 321 T CA 0.956 63.106 62.100 0.083 0.000 1.141 321 T CB -1.136 67.784 68.868 0.087 0.000 0.868 321 T HN 0.300 nan 8.240 nan 0.000 0.444 322 G N 1.471 110.412 108.800 0.236 0.000 2.421 322 G HA2 0.028 3.990 3.960 0.004 0.000 0.216 322 G HA3 0.028 3.990 3.960 0.004 0.000 0.216 322 G C 1.962 177.035 174.900 0.288 0.000 1.171 322 G CA 0.935 46.267 45.100 0.388 0.000 0.775 322 G HN 0.753 nan 8.290 nan 0.000 0.543 323 A N 0.801 123.736 122.820 0.191 0.000 1.940 323 A HA -0.004 4.319 4.320 0.004 0.000 0.219 323 A C 2.686 180.126 177.584 -0.240 0.000 1.176 323 A CA 2.271 54.301 52.037 -0.012 0.000 0.631 323 A CB -0.573 18.507 19.000 0.132 0.000 0.814 323 A HN 0.323 nan 8.150 nan 0.000 0.446 324 S N -0.811 114.788 115.700 -0.168 0.000 2.399 324 S HA -0.138 4.334 4.470 0.004 0.000 0.231 324 S C 2.028 176.487 174.600 -0.235 0.000 1.022 324 S CA 1.490 59.526 58.200 -0.274 0.000 0.983 324 S CB -0.232 62.881 63.200 -0.145 0.000 0.803 324 S HN 0.620 nan 8.310 nan 0.000 0.480 325 R N 0.599 121.061 120.500 -0.063 0.000 2.073 325 R HA 0.026 4.369 4.340 0.004 0.000 0.229 325 R C 2.166 178.498 176.300 0.054 0.000 1.120 325 R CA 0.850 56.975 56.100 0.043 0.000 0.967 325 R CB -0.419 30.018 30.300 0.229 0.000 0.862 325 R HN 0.228 nan 8.270 nan 0.000 0.436 326 V N 0.841 120.738 119.914 -0.029 0.000 2.287 326 V HA -0.289 3.833 4.120 0.004 0.000 0.248 326 V C 2.363 178.277 176.094 -0.300 0.000 1.053 326 V CA 2.060 64.216 62.300 -0.239 0.000 1.027 326 V CB -0.892 30.597 31.823 -0.556 0.000 0.646 326 V HN 0.466 nan 8.190 nan 0.000 0.447 327 A N -0.816 121.626 122.820 -0.630 0.000 1.883 327 A HA -0.323 3.999 4.320 0.004 0.000 0.217 327 A C 2.214 179.584 177.584 -0.357 0.000 1.186 327 A CA 2.266 53.804 52.037 -0.832 0.000 0.624 327 A CB -0.538 17.649 19.000 -1.355 0.000 0.822 327 A HN 0.642 nan 8.150 nan 0.000 0.444 328 Q N -1.335 118.294 119.800 -0.286 0.000 2.046 328 Q HA -0.125 4.218 4.340 0.004 0.000 0.200 328 Q C 2.129 178.020 176.000 -0.182 0.000 0.975 328 Q CA 1.359 57.053 55.803 -0.183 0.000 0.836 328 Q CB -0.314 28.333 28.738 -0.151 0.000 0.896 328 Q HN 0.546 nan 8.270 nan 0.000 0.428 329 L N 0.471 121.556 121.223 -0.229 0.000 2.012 329 L HA -0.240 4.102 4.340 0.004 0.000 0.210 329 L C 2.255 178.938 176.870 -0.312 0.000 1.073 329 L CA 1.747 56.343 54.840 -0.407 0.000 0.748 329 L CB -0.746 41.073 42.059 -0.399 0.000 0.891 329 L HN 0.339 nan 8.230 nan 0.000 0.431 330 C N -0.634 118.585 119.300 -0.135 0.000 2.393 330 C HA -0.198 4.264 4.460 0.004 0.000 0.276 330 C C 2.663 177.689 174.990 0.060 0.000 1.215 330 C CA 1.347 60.371 59.018 0.010 0.000 1.743 330 C CB -1.444 26.348 27.740 0.087 0.000 2.044 330 C HN 0.750 nan 8.230 nan 0.000 0.464 331 N N 0.839 119.554 118.700 0.025 0.000 2.120 331 N HA -0.144 4.599 4.740 0.004 0.000 0.188 331 N C 1.520 177.081 175.510 0.086 0.000 1.024 331 N CA 1.633 54.714 53.050 0.051 0.000 0.852 331 N CB -0.315 38.181 38.487 0.016 0.000 1.003 331 N HN 0.574 nan 8.380 nan 0.000 0.424 332 E N -1.892 118.349 120.200 0.067 0.000 2.338 332 E HA -0.118 4.234 4.350 0.004 0.000 0.197 332 E C 0.317 177.183 176.600 0.442 0.000 1.007 332 E CA 0.581 57.082 56.400 0.168 0.000 0.849 332 E CB -0.034 29.716 29.700 0.084 0.000 0.774 332 E HN 0.556 nan 8.360 nan 0.000 0.506 333 W N -0.451 120.865 121.300 0.027 0.000 2.862 333 W HA 0.362 5.023 4.660 0.002 0.000 0.376 333 W C 1.117 177.652 176.519 0.027 0.000 1.028 333 W CA 0.128 57.490 57.345 0.029 0.000 1.757 333 W CB 0.508 29.991 29.460 0.037 0.000 1.128 333 W HN 0.085 nan 8.180 nan 0.000 0.566 334 G N 0.733 109.664 108.800 0.219 0.000 2.162 334 G HA2 -0.311 3.651 3.960 0.004 0.000 0.260 334 G HA3 -0.311 3.651 3.960 0.004 0.000 0.260 334 G C 0.306 175.277 174.900 0.119 0.000 0.976 334 G CA 0.361 45.541 45.100 0.133 0.000 0.655 334 G HN 0.175 nan 8.290 nan 0.000 0.533 335 L N 0.049 121.360 121.223 0.147 0.000 2.469 335 L HA 0.670 5.012 4.340 0.004 0.000 0.253 335 L C 0.683 177.602 176.870 0.082 0.000 1.143 335 L CA -0.426 54.477 54.840 0.105 0.000 0.804 335 L CB 0.921 43.051 42.059 0.118 0.000 1.214 335 L HN 0.108 nan 8.230 nan 0.000 0.476 336 T N -1.147 113.435 114.554 0.047 0.000 2.812 336 T HA 0.242 4.594 4.350 0.004 0.000 0.282 336 T C -1.124 173.604 174.700 0.047 0.000 0.990 336 T CA -0.367 61.762 62.100 0.049 0.000 0.960 336 T CB 1.108 69.979 68.868 0.004 0.000 0.948 336 T HN 0.450 nan 8.240 nan 0.000 0.438 337 W N 2.971 124.221 121.300 -0.083 0.000 2.315 337 W HA 0.631 5.293 4.660 0.003 0.000 0.316 337 W C 0.210 176.665 176.519 -0.106 0.000 1.211 337 W CA 0.080 57.356 57.345 -0.115 0.000 1.201 337 W CB 0.703 30.094 29.460 -0.115 0.000 1.184 337 W HN 0.884 nan 8.180 nan 0.000 0.544 338 G N 2.483 110.550 108.800 -1.223 0.000 2.866 338 G HA2 0.599 4.561 3.960 0.004 0.000 0.289 338 G HA3 0.599 4.561 3.960 0.004 0.000 0.289 338 G C -2.064 171.990 174.900 -1.411 0.000 1.396 338 G CA -0.743 43.634 45.100 -1.205 0.000 0.848 338 G HN 0.611 nan 8.290 nan 0.000 0.515 339 C N 0.163 118.978 119.300 -0.808 0.000 2.626 339 C HA 0.797 5.260 4.460 0.004 0.000 0.310 339 C C -0.178 174.688 174.990 -0.207 0.000 1.191 339 C CA -0.832 57.875 59.018 -0.518 0.000 1.517 339 C CB 0.479 27.937 27.740 -0.470 0.000 2.102 339 C HN 0.975 nan 8.230 nan 0.000 0.479 340 H N 1.214 120.201 119.070 -0.138 0.000 2.559 340 H HA 0.846 5.405 4.556 0.004 0.000 0.343 340 H C -0.232 175.129 175.328 0.055 0.000 1.209 340 H CA -0.618 55.404 56.048 -0.043 0.000 1.287 340 H CB 1.322 31.039 29.762 -0.074 0.000 1.650 340 H HN 0.518 nan 8.280 nan 0.000 0.567 341 S N 0.113 115.973 115.700 0.266 0.000 2.588 341 S HA 0.513 4.985 4.470 0.004 0.000 0.275 341 S C -1.466 173.207 174.600 0.122 0.000 1.130 341 S CA -0.885 57.453 58.200 0.230 0.000 0.855 341 S CB 0.990 64.434 63.200 0.406 0.000 1.116 341 S HN 0.837 nan 8.310 nan 0.000 0.472 342 N N 0.963 119.571 118.700 -0.153 0.000 2.571 342 N HA 0.400 5.142 4.740 0.004 0.000 0.273 342 N C -1.665 173.413 175.510 -0.721 0.000 1.340 342 N CA -0.941 51.754 53.050 -0.592 0.000 0.789 342 N CB 0.563 38.938 38.487 -0.187 0.000 1.514 342 N HN 0.655 nan 8.380 nan 0.000 0.499 343 N N 0.391 118.578 118.700 -0.855 0.000 2.365 343 N HA 0.045 4.787 4.740 0.004 0.000 0.265 343 N C -1.016 174.127 175.510 -0.612 0.000 1.288 343 N CA 0.606 53.188 53.050 -0.779 0.000 0.869 343 N CB -0.122 37.711 38.487 -1.090 0.000 1.071 343 N HN 0.566 nan 8.380 nan 0.000 0.480 344 H N -0.018 118.868 119.070 -0.307 0.000 2.985 344 H HA 0.519 5.077 4.556 0.004 0.000 0.360 344 H C -1.014 174.444 175.328 0.215 0.000 1.221 344 H CA -1.022 55.045 56.048 0.032 0.000 1.121 344 H CB 0.491 30.332 29.762 0.132 0.000 1.854 344 H HN 0.209 nan 8.280 nan 0.000 0.551 345 F N 0.049 120.383 119.950 0.640 0.000 2.213 345 F HA 0.125 4.654 4.527 0.004 0.000 0.297 345 F C 1.476 177.439 175.800 0.273 0.000 1.094 345 F CA -0.262 58.090 58.000 0.586 0.000 1.121 345 F CB 0.557 39.834 39.000 0.462 0.000 1.622 345 F HN 0.788 nan 8.300 nan 0.000 0.521 346 D N -0.542 120.054 120.400 0.327 0.000 2.340 346 D HA 0.008 4.651 4.640 0.004 0.000 0.220 346 D C 1.562 177.860 176.300 -0.004 0.000 1.039 346 D CA 0.718 54.653 54.000 -0.109 0.000 0.866 346 D CB -0.403 40.408 40.800 0.018 0.000 0.913 346 D HN 0.414 nan 8.370 nan 0.000 0.523 347 I N 0.419 121.068 120.570 0.132 0.000 2.400 347 I HA -0.174 3.999 4.170 0.004 0.000 0.248 347 I C 2.124 178.275 176.117 0.056 0.000 1.109 347 I CA 0.628 61.983 61.300 0.092 0.000 1.425 347 I CB -0.028 38.053 38.000 0.135 0.000 1.094 347 I HN -0.113 nan 8.210 nan 0.000 0.425 348 S N 0.840 116.618 115.700 0.131 0.000 2.402 348 S HA -0.137 4.335 4.470 0.004 0.000 0.229 348 S C 1.924 176.402 174.600 -0.204 0.000 1.021 348 S CA 0.927 59.196 58.200 0.115 0.000 0.974 348 S CB -0.329 63.011 63.200 0.233 0.000 0.800 348 S HN 0.250 nan 8.310 nan 0.000 0.484 349 L N 1.717 122.724 121.223 -0.361 0.000 2.043 349 L HA -0.033 4.310 4.340 0.004 0.000 0.212 349 L C 1.343 177.730 176.870 -0.805 0.000 1.075 349 L CA 1.359 55.763 54.840 -0.728 0.000 0.752 349 L CB -1.031 40.647 42.059 -0.635 0.000 0.891 349 L HN 0.273 nan 8.230 nan 0.000 0.432 353 S N 0.627 116.162 115.700 -0.276 0.000 2.383 353 S HA -0.077 4.395 4.470 0.004 0.000 0.227 353 S C 1.608 176.134 174.600 -0.123 0.000 1.026 353 S CA 1.449 59.535 58.200 -0.190 0.000 0.981 353 S CB -0.649 62.300 63.200 -0.418 0.000 0.818 353 S HN 0.515 nan 8.310 nan 0.000 0.472 354 H N 0.327 119.375 119.070 -0.037 0.000 2.423 354 H HA 0.065 4.624 4.556 0.004 0.000 0.297 354 H C 2.194 177.530 175.328 0.014 0.000 1.075 354 H CA 1.222 57.261 56.048 -0.014 0.000 1.342 354 H CB -0.212 29.530 29.762 -0.034 0.000 1.395 354 H HN 0.236 nan 8.280 nan 0.000 0.530 355 V N 0.176 120.188 119.914 0.164 0.000 2.379 355 V HA -0.119 4.004 4.120 0.004 0.000 0.245 355 V C 2.769 178.918 176.094 0.092 0.000 1.044 355 V CA 1.579 63.940 62.300 0.102 0.000 1.036 355 V CB -0.967 30.950 31.823 0.157 0.000 0.664 355 V HN 0.477 nan 8.190 nan 0.000 0.453 356 G N -0.100 108.850 108.800 0.251 0.000 2.442 356 G HA2 -0.205 3.758 3.960 0.004 0.000 0.219 356 G HA3 -0.205 3.758 3.960 0.004 0.000 0.219 356 G C 1.623 176.614 174.900 0.150 0.000 1.141 356 G CA 1.018 46.307 45.100 0.315 0.000 0.763 356 G HN 0.616 nan 8.290 nan 0.000 0.554 357 A N 0.273 123.138 122.820 0.074 0.000 2.119 357 A HA 0.575 4.897 4.320 0.004 0.000 0.216 357 A C 2.410 180.001 177.584 0.013 0.000 1.152 357 A CA 1.594 53.649 52.037 0.031 0.000 0.708 357 A CB -0.142 18.851 19.000 -0.012 0.000 0.805 357 A HN 0.665 nan 8.150 nan 0.000 0.460 358 A N -0.713 122.102 122.820 -0.008 0.000 2.252 358 A HA 0.633 4.956 4.320 0.004 0.000 0.213 358 A C 1.286 178.808 177.584 -0.104 0.000 1.188 358 A CA 0.581 52.592 52.037 -0.044 0.000 0.863 358 A CB -0.516 18.459 19.000 -0.043 0.000 0.893 358 A HN 0.891 nan 8.150 nan 0.000 0.495 359 A N 2.320 125.054 122.820 -0.142 0.000 2.545 359 A HA 0.479 4.802 4.320 0.004 0.000 0.253 359 A C -2.193 175.339 177.584 -0.087 0.000 1.074 359 A CA -0.794 51.111 52.037 -0.220 0.000 0.760 359 A CB -0.366 18.508 19.000 -0.210 0.000 1.005 359 A HN 0.323 nan 8.150 nan 0.000 0.506 360 P HA 0.456 nan 4.420 nan 0.000 0.276 360 P C 0.943 178.243 177.300 -0.000 0.000 1.244 360 P CA 1.162 64.238 63.100 -0.040 0.000 0.801 360 P CB 1.026 32.696 31.700 -0.051 0.000 1.006 361 G N 2.739 111.549 108.800 0.016 0.000 2.514 361 G HA2 -0.253 3.709 3.960 0.004 0.000 0.265 361 G HA3 -0.253 3.709 3.960 0.004 0.000 0.265 361 G C -0.550 174.380 174.900 0.050 0.000 1.150 361 G CA 0.089 45.209 45.100 0.034 0.000 0.959 361 G HN 0.640 nan 8.290 nan 0.000 0.556 362 N N 2.558 121.296 118.700 0.064 0.000 2.844 362 N HA 0.512 5.254 4.740 0.004 0.000 0.268 362 N C -2.539 173.026 175.510 0.092 0.000 1.574 362 N CA -0.763 52.328 53.050 0.069 0.000 0.838 362 N CB 1.769 40.288 38.487 0.054 0.000 1.177 362 N HN 0.572 nan 8.380 nan 0.000 0.495 363 P HA 0.048 nan 4.420 nan 0.000 0.272 363 P C 0.374 177.726 177.300 0.087 0.000 1.230 363 P CA -0.134 63.074 63.100 0.180 0.000 0.788 363 P CB 0.902 32.820 31.700 0.364 0.000 0.949 364 T N -0.224 114.340 114.554 0.017 0.000 2.732 364 T HA 0.442 4.794 4.350 0.004 0.000 0.287 364 T C 0.131 174.811 174.700 -0.033 0.000 0.993 364 T CA -0.317 61.777 62.100 -0.010 0.000 0.966 364 T CB -0.093 68.760 68.868 -0.025 0.000 1.047 364 T HN 0.524 nan 8.240 nan 0.000 0.527 365 A N 2.123 124.923 122.820 -0.033 0.000 2.477 365 A HA 0.480 4.802 4.320 0.004 0.000 0.246 365 A C 0.062 177.575 177.584 -0.118 0.000 1.078 365 A CA -0.247 51.756 52.037 -0.057 0.000 0.770 365 A CB -0.389 18.563 19.000 -0.080 0.000 1.011 365 A HN 0.776 nan 8.150 nan 0.000 0.494 366 L N 2.192 123.348 121.223 -0.110 0.000 2.350 366 L HA 0.255 4.597 4.340 0.004 0.000 0.275 366 L C -0.297 176.440 176.870 -0.223 0.000 1.099 366 L CA -0.882 53.833 54.840 -0.209 0.000 0.808 366 L CB 0.695 42.639 42.059 -0.192 0.000 1.149 366 L HN 0.610 nan 8.230 nan 0.000 0.442 367 D N 0.949 121.201 120.400 -0.248 0.000 2.399 367 D HA 0.353 4.996 4.640 0.004 0.000 0.241 367 D C 0.061 176.314 176.300 -0.077 0.000 1.133 367 D CA 0.479 54.406 54.000 -0.123 0.000 0.890 367 D CB 1.265 42.081 40.800 0.027 0.000 1.201 367 D HN 0.461 nan 8.370 nan 0.000 0.432 368 T N 0.510 115.198 114.554 0.223 0.000 3.047 368 T HA 0.202 4.554 4.350 0.004 0.000 0.340 368 T C -0.707 174.346 174.700 0.589 0.000 1.421 368 T CA -0.618 61.754 62.100 0.454 0.000 1.090 368 T CB 0.497 69.649 68.868 0.474 0.000 1.292 368 T HN 0.318 nan 8.240 nan 0.000 0.480 369 H N 2.556 121.851 119.070 0.376 0.000 2.538 369 H HA 0.270 4.828 4.556 0.004 0.000 0.286 369 H C 1.289 176.732 175.328 0.191 0.000 1.035 369 H CA -0.211 56.009 56.048 0.287 0.000 1.169 369 H CB 0.118 29.893 29.762 0.023 0.000 1.417 369 H HN 0.569 nan 8.280 nan 0.000 0.567 370 W N 1.677 123.034 121.300 0.096 0.000 2.363 370 W HA -0.182 4.481 4.660 0.004 0.000 0.296 370 W C 1.491 178.018 176.519 0.014 0.000 1.212 370 W CA 1.449 58.813 57.345 0.031 0.000 1.260 370 W CB 0.053 29.657 29.460 0.240 0.000 1.131 370 W HN 0.375 nan 8.180 nan 0.000 0.530 371 I N -2.198 118.272 120.570 -0.166 0.000 2.530 371 I HA -0.239 3.933 4.170 0.004 0.000 0.257 371 I C 1.668 177.700 176.117 -0.141 0.000 1.179 371 I CA 1.616 62.671 61.300 -0.409 0.000 1.440 371 I CB -1.139 36.422 38.000 -0.732 0.000 1.087 371 I HN -0.090 nan 8.210 nan 0.000 0.440 372 W N 0.702 122.038 121.300 0.061 0.000 2.863 372 W HA 0.105 4.767 4.660 0.004 0.000 0.258 372 W C 2.152 178.592 176.519 -0.132 0.000 1.298 372 W CA -0.006 57.325 57.345 -0.023 0.000 1.451 372 W CB -0.014 29.360 29.460 -0.144 0.000 1.107 372 W HN 0.137 nan 8.180 nan 0.000 0.641 373 Q N -0.427 119.286 119.800 -0.145 0.000 2.245 373 Q HA 0.058 4.400 4.340 0.004 0.000 0.236 373 Q C 0.824 176.386 176.000 -0.731 0.000 0.842 373 Q CA 0.107 55.725 55.803 -0.308 0.000 0.945 373 Q CB 0.317 28.903 28.738 -0.253 0.000 1.122 373 Q HN -0.069 nan 8.270 nan 0.000 0.506 374 E N 0.072 119.643 120.200 -1.048 0.000 2.398 374 E HA 0.177 4.530 4.350 0.004 0.000 0.263 374 E C 0.453 176.977 176.600 -0.127 0.000 1.046 374 E CA 1.018 56.840 56.400 -0.964 0.000 0.908 374 E CB 0.427 29.711 29.700 -0.693 0.000 0.963 374 E HN 0.427 nan 8.360 nan 0.000 0.431 375 G N 3.557 112.394 108.800 0.062 0.000 2.148 375 G HA2 -0.275 3.687 3.960 0.004 0.000 0.254 375 G HA3 -0.275 3.687 3.960 0.004 0.000 0.254 375 G C 0.391 175.335 174.900 0.073 0.000 0.981 375 G CA 0.691 45.880 45.100 0.149 0.000 0.670 375 G HN 0.653 nan 8.290 nan 0.000 0.528 376 D N -1.193 119.213 120.400 0.012 0.000 3.112 376 D HA 0.466 5.109 4.640 0.004 0.000 0.212 376 D C 0.213 176.646 176.300 0.222 0.000 1.376 376 D CA -0.240 53.821 54.000 0.100 0.000 1.411 376 D CB 0.082 40.941 40.800 0.098 0.000 0.965 376 D HN 0.123 nan 8.370 nan 0.000 0.192 377 F N 0.737 120.729 119.950 0.069 0.000 2.421 377 F HA 0.514 5.043 4.527 0.004 0.000 0.337 377 F C -1.060 174.833 175.800 0.156 0.000 1.105 377 F CA -0.533 57.597 58.000 0.218 0.000 1.049 377 F CB 1.000 40.200 39.000 0.332 0.000 1.139 377 F HN 0.042 nan 8.300 nan 0.000 0.479 378 Y N 5.600 125.816 120.300 -0.139 0.000 2.446 378 Y HA 0.391 4.944 4.550 0.004 0.000 0.345 378 Y C 0.461 176.278 175.900 -0.137 0.000 0.984 378 Y CA -0.807 57.339 58.100 0.078 0.000 1.058 378 Y CB 1.817 40.328 38.460 0.084 0.000 1.220 378 Y HN 0.461 nan 8.280 nan 0.000 0.455 379 L N 1.246 122.583 121.223 0.190 0.000 2.513 379 L HA 0.121 4.463 4.340 0.004 0.000 0.222 379 L C 0.572 177.481 176.870 0.064 0.000 1.096 379 L CA 0.437 55.301 54.840 0.039 0.000 0.857 379 L CB 0.130 42.183 42.059 -0.011 0.000 1.026 379 L HN 0.715 nan 8.230 nan 0.000 0.469 380 T N -4.368 110.268 114.554 0.136 0.000 2.908 380 T HA 0.305 4.657 4.350 0.004 0.000 0.290 380 T C 0.517 175.255 174.700 0.064 0.000 1.034 380 T CA -0.806 61.347 62.100 0.090 0.000 1.010 380 T CB 2.289 71.214 68.868 0.095 0.000 1.068 380 T HN -0.055 nan 8.240 nan 0.000 0.481 381 K N 1.004 121.415 120.400 0.018 0.000 2.365 381 K HA 0.067 4.389 4.320 0.004 0.000 0.197 381 K C 0.545 177.125 176.600 -0.033 0.000 1.042 381 K CA 0.440 56.715 56.287 -0.020 0.000 0.987 381 K CB -0.029 32.461 32.500 -0.017 0.000 0.779 381 K HN 0.714 nan 8.250 nan 0.000 0.484 382 N N 0.911 119.610 118.700 -0.001 0.000 2.723 382 N HA 0.149 4.891 4.740 0.004 0.000 0.290 382 N C -2.944 172.584 175.510 0.029 0.000 1.882 382 N CA -1.571 51.478 53.050 -0.001 0.000 0.851 382 N CB 0.321 38.810 38.487 0.004 0.000 1.234 382 N HN -0.124 nan 8.380 nan 0.000 0.491 383 P HA 0.117 nan 4.420 nan 0.000 0.269 383 P C 0.326 177.682 177.300 0.094 0.000 1.215 383 P CA -0.276 62.905 63.100 0.135 0.000 0.780 383 P CB 1.484 33.412 31.700 0.380 0.000 0.898 384 L N 1.307 122.551 121.223 0.034 0.000 2.466 384 L HA 0.269 4.612 4.340 0.004 0.000 0.257 384 L C 1.235 178.173 176.870 0.114 0.000 1.189 384 L CA 0.010 54.858 54.840 0.014 0.000 0.813 384 L CB -0.012 41.992 42.059 -0.090 0.000 1.118 384 L HN 0.485 nan 8.230 nan 0.000 0.471 385 E N 0.819 121.090 120.200 0.119 0.000 2.331 385 E HA 0.466 4.818 4.350 0.004 0.000 0.275 385 E C -1.299 175.402 176.600 0.170 0.000 0.895 385 E CA -0.778 55.751 56.400 0.215 0.000 0.753 385 E CB 2.076 31.900 29.700 0.208 0.000 1.216 385 E HN 0.345 nan 8.360 nan 0.000 0.434 386 I N 2.256 122.974 120.570 0.247 0.000 2.363 386 I HA 0.204 4.376 4.170 0.004 0.000 0.292 386 I C -0.144 176.011 176.117 0.063 0.000 1.075 386 I CA -0.100 61.289 61.300 0.149 0.000 1.333 386 I CB 0.089 38.174 38.000 0.142 0.000 1.415 386 I HN 0.301 nan 8.210 nan 0.000 0.502 387 K N 5.834 126.229 120.400 -0.007 0.000 2.471 387 K HA 0.242 4.565 4.320 0.004 0.000 0.252 387 K C -0.701 175.851 176.600 -0.081 0.000 0.938 387 K CA -0.754 55.501 56.287 -0.053 0.000 0.796 387 K CB 1.847 34.333 32.500 -0.023 0.000 1.161 387 K HN 0.554 nan 8.250 nan 0.000 0.425 388 D N 1.606 121.933 120.400 -0.122 0.000 2.945 388 D HA -0.194 4.448 4.640 0.004 0.000 0.225 388 D C 0.688 176.916 176.300 -0.119 0.000 1.158 388 D CA 1.534 55.470 54.000 -0.108 0.000 0.805 388 D CB -1.113 39.653 40.800 -0.056 0.000 1.098 388 D HN 1.116 nan 8.370 nan 0.000 0.426 389 G N -0.380 108.293 108.800 -0.211 0.000 2.159 389 G HA2 -0.347 3.615 3.960 0.004 0.000 0.256 389 G HA3 -0.347 3.615 3.960 0.004 0.000 0.256 389 G C 0.202 175.095 174.900 -0.012 0.000 0.977 389 G CA 0.948 45.962 45.100 -0.143 0.000 0.652 389 G HN 0.527 nan 8.290 nan 0.000 0.531 390 K N -0.573 119.815 120.400 -0.020 0.000 2.395 390 K HA 0.780 5.102 4.320 0.004 0.000 0.247 390 K C -0.335 176.290 176.600 0.041 0.000 0.973 390 K CA -1.035 55.268 56.287 0.028 0.000 0.828 390 K CB 2.150 34.658 32.500 0.014 0.000 1.272 390 K HN 0.124 nan 8.250 nan 0.000 0.439 391 I N 1.885 122.490 120.570 0.057 0.000 2.404 391 I HA 0.261 4.434 4.170 0.004 0.000 0.293 391 I C -0.517 175.598 176.117 -0.003 0.000 0.992 391 I CA -0.987 60.334 61.300 0.035 0.000 1.149 391 I CB 1.670 39.690 38.000 0.034 0.000 1.315 391 I HN 0.386 nan 8.210 nan 0.000 0.446 392 K N 7.081 127.474 120.400 -0.012 0.000 2.211 392 K HA 0.512 4.835 4.320 0.004 0.000 0.275 392 K C -1.008 175.559 176.600 -0.055 0.000 1.024 392 K CA -0.277 55.994 56.287 -0.026 0.000 0.887 392 K CB 0.818 33.311 32.500 -0.011 0.000 1.084 392 K HN 0.505 nan 8.250 nan 0.000 0.463 393 L N 4.066 125.239 121.223 -0.083 0.000 2.439 393 L HA 0.210 4.552 4.340 0.004 0.000 0.269 393 L C 0.747 177.584 176.870 -0.054 0.000 1.179 393 L CA -0.656 54.111 54.840 -0.121 0.000 0.828 393 L CB 0.425 42.377 42.059 -0.178 0.000 1.106 393 L HN 0.863 nan 8.230 nan 0.000 0.467 394 N N 0.161 118.841 118.700 -0.034 0.000 2.327 394 N HA 0.024 4.766 4.740 0.004 0.000 0.257 394 N C -0.180 175.338 175.510 0.014 0.000 1.281 394 N CA -0.416 52.633 53.050 -0.002 0.000 0.942 394 N CB 0.413 38.906 38.487 0.010 0.000 1.199 394 N HN 0.414 nan 8.380 nan 0.000 0.532 395 D N -1.856 118.552 120.400 0.015 0.000 2.340 395 D HA 0.094 4.736 4.640 0.004 0.000 0.217 395 D C -0.337 175.975 176.300 0.019 0.000 1.081 395 D CA 0.158 54.168 54.000 0.016 0.000 0.842 395 D CB 0.001 40.805 40.800 0.007 0.000 0.934 395 D HN 0.369 nan 8.370 nan 0.000 0.511 396 K N 2.022 122.438 120.400 0.026 0.000 2.295 396 K HA 0.218 4.540 4.320 0.004 0.000 0.270 396 K C -2.174 174.437 176.600 0.019 0.000 1.011 396 K CA -1.373 54.926 56.287 0.021 0.000 0.953 396 K CB 0.341 32.855 32.500 0.024 0.000 0.956 396 K HN -0.017 nan 8.250 nan 0.000 0.477 397 P HA 0.198 nan 4.420 nan 0.000 0.276 397 P C 0.294 177.559 177.300 -0.060 0.000 1.261 397 P CA -0.103 62.976 63.100 -0.036 0.000 0.800 397 P CB 0.679 32.345 31.700 -0.056 0.000 1.066 398 G N 0.100 108.838 108.800 -0.104 0.000 2.539 398 G HA2 -0.294 3.668 3.960 0.004 0.000 0.256 398 G HA3 -0.294 3.668 3.960 0.004 0.000 0.256 398 G C 0.796 175.535 174.900 -0.269 0.000 1.233 398 G CA 0.149 45.159 45.100 -0.150 0.000 0.936 398 G HN 0.468 nan 8.290 nan 0.000 0.571 399 L N 1.955 123.045 121.223 -0.221 0.000 2.456 399 L HA 0.272 4.614 4.340 0.004 0.000 0.224 399 L C 2.424 179.331 176.870 0.060 0.000 1.148 399 L CA 1.320 56.035 54.840 -0.208 0.000 0.825 399 L CB -0.655 41.353 42.059 -0.084 0.000 0.937 399 L HN 2.152 nan 8.230 nan 0.000 0.450 400 G N 0.922 109.739 108.800 0.029 0.000 2.160 400 G HA2 -0.285 3.677 3.960 0.004 0.000 0.244 400 G HA3 -0.285 3.677 3.960 0.004 0.000 0.244 400 G C 0.044 174.970 174.900 0.044 0.000 1.022 400 G CA -0.183 44.955 45.100 0.063 0.000 0.741 400 G HN 0.297 nan 8.290 nan 0.000 0.508 401 I N 0.698 121.285 120.570 0.029 0.000 2.321 401 I HA 0.300 4.472 4.170 0.004 0.000 0.291 401 I C 0.303 176.436 176.117 0.026 0.000 0.998 401 I CA -0.426 60.891 61.300 0.028 0.000 1.227 401 I CB 1.253 39.269 38.000 0.026 0.000 1.368 401 I HN 0.100 nan 8.210 nan 0.000 0.466 402 E N 6.276 126.492 120.200 0.026 0.000 2.014 402 E HA 0.242 4.595 4.350 0.004 0.000 0.275 402 E C -0.753 175.860 176.600 0.022 0.000 0.997 402 E CA -0.801 55.613 56.400 0.022 0.000 0.804 402 E CB 1.363 31.073 29.700 0.016 0.000 1.090 402 E HN 0.326 nan 8.360 nan 0.000 0.401 403 L N 3.769 125.004 121.223 0.021 0.000 2.426 403 L HA 0.129 4.472 4.340 0.004 0.000 0.271 403 L C 0.085 176.961 176.870 0.010 0.000 1.169 403 L CA 0.330 55.181 54.840 0.018 0.000 0.836 403 L CB 0.379 42.447 42.059 0.014 0.000 1.112 403 L HN 0.440 nan 8.230 nan 0.000 0.465 407 N N 1.150 119.886 118.700 0.060 0.000 2.149 407 N HA -0.097 4.646 4.740 0.004 0.000 0.188 407 N C 1.855 177.505 175.510 0.233 0.000 1.019 407 N CA 1.135 54.257 53.050 0.120 0.000 0.857 407 N CB -0.242 38.138 38.487 -0.178 0.000 0.997 407 N HN 0.107 nan 8.380 nan 0.000 0.426 408 V N 0.960 120.930 119.914 0.093 0.000 2.343 408 V HA -0.166 3.956 4.120 0.004 0.000 0.247 408 V C 2.161 178.302 176.094 0.077 0.000 1.051 408 V CA 1.274 63.604 62.300 0.050 0.000 1.036 408 V CB -0.490 31.329 31.823 -0.006 0.000 0.654 408 V HN 0.275 nan 8.190 nan 0.000 0.451 409 L N -0.792 120.481 121.223 0.083 0.000 2.217 409 L HA -0.110 4.233 4.340 0.004 0.000 0.211 409 L C 2.542 179.489 176.870 0.128 0.000 1.107 409 L CA 1.283 56.185 54.840 0.102 0.000 0.783 409 L CB -0.511 41.590 42.059 0.070 0.000 0.919 409 L HN 0.279 nan 8.230 nan 0.000 0.442 410 K N 0.166 120.653 120.400 0.146 0.000 2.062 410 K HA -0.045 4.277 4.320 0.004 0.000 0.205 410 K C 2.244 178.858 176.600 0.023 0.000 1.051 410 K CA 1.227 57.589 56.287 0.125 0.000 0.941 410 K CB -0.172 32.477 32.500 0.247 0.000 0.719 410 K HN 0.237 nan 8.250 nan 0.000 0.440 411 A N 1.074 123.910 122.820 0.026 0.000 2.019 411 A HA -0.212 4.110 4.320 0.004 0.000 0.219 411 A C 1.896 179.468 177.584 -0.020 0.000 1.164 411 A CA 1.696 53.664 52.037 -0.114 0.000 0.644 411 A CB -0.667 18.259 19.000 -0.122 0.000 0.805 411 A HN 0.368 nan 8.150 nan 0.000 0.449 412 H N -0.202 118.836 119.070 -0.053 0.000 2.395 412 H HA -0.007 4.552 4.556 0.004 0.000 0.299 412 H C 1.838 177.156 175.328 -0.017 0.000 1.070 412 H CA 1.645 57.667 56.048 -0.043 0.000 1.356 412 H CB 0.093 29.826 29.762 -0.048 0.000 1.401 412 H HN 0.372 nan 8.280 nan 0.000 0.524 413 E N 0.141 120.275 120.200 -0.111 0.000 2.106 413 E HA -0.117 4.235 4.350 0.004 0.000 0.192 413 E C 2.293 178.782 176.600 -0.186 0.000 0.984 413 E CA 0.619 56.920 56.400 -0.164 0.000 0.806 413 E CB -0.412 29.248 29.700 -0.067 0.000 0.750 413 E HN 0.389 nan 8.360 nan 0.000 0.458 414 L N 0.725 121.840 121.223 -0.180 0.000 2.017 414 L HA -0.193 4.150 4.340 0.004 0.000 0.208 414 L C 2.370 179.059 176.870 -0.301 0.000 1.073 414 L CA 2.070 56.749 54.840 -0.268 0.000 0.745 414 L CB -0.849 41.022 42.059 -0.315 0.000 0.894 414 L HN 0.175 nan 8.230 nan 0.000 0.432 415 H N -0.447 118.439 119.070 -0.306 0.000 2.352 415 H HA -0.191 4.367 4.556 0.004 0.000 0.299 415 H C 2.161 177.328 175.328 -0.269 0.000 1.097 415 H CA 2.222 58.110 56.048 -0.267 0.000 1.311 415 H CB 0.123 29.784 29.762 -0.168 0.000 1.377 415 H HN 0.311 nan 8.280 nan 0.000 0.504 416 K N -0.032 120.262 120.400 -0.176 0.000 2.211 416 K HA -0.092 4.230 4.320 0.004 0.000 0.203 416 K C 2.000 178.491 176.600 -0.182 0.000 1.050 416 K CA 0.916 57.092 56.287 -0.185 0.000 0.945 416 K CB 0.190 32.536 32.500 -0.256 0.000 0.732 416 K HN 0.201 nan 8.250 nan 0.000 0.451 417 K N 0.432 120.700 120.400 -0.220 0.000 2.211 417 K HA -0.039 4.284 4.320 0.004 0.000 0.203 417 K C 0.495 176.955 176.600 -0.233 0.000 1.050 417 K CA 0.456 56.617 56.287 -0.210 0.000 0.945 417 K CB -0.187 32.174 32.500 -0.232 0.000 0.732 417 K HN 0.023 nan 8.250 nan 0.000 0.451 418 L N 1.652 122.687 121.223 -0.313 0.000 2.456 418 L HA 0.024 4.367 4.340 0.004 0.000 0.272 418 L C -1.233 175.514 176.870 -0.204 0.000 1.189 418 L CA -0.859 53.795 54.840 -0.311 0.000 0.846 418 L CB -0.115 41.683 42.059 -0.436 0.000 1.111 418 L HN -0.036 nan 8.230 nan 0.000 0.475 419 P HA -0.065 nan 4.420 nan 0.000 0.214 419 P C -0.061 177.186 177.300 -0.087 0.000 1.162 419 P CA 1.031 64.078 63.100 -0.089 0.000 0.879 419 P CB 0.270 31.937 31.700 -0.055 0.000 0.786 420 N N -1.805 116.835 118.700 -0.101 0.000 2.229 420 N HA 0.304 5.046 4.740 0.004 0.000 0.298 420 N C 0.432 175.860 175.510 -0.137 0.000 1.114 420 N CA -0.331 52.670 53.050 -0.081 0.000 0.776 420 N CB 1.810 40.275 38.487 -0.037 0.000 1.501 420 N HN -0.090 nan 8.380 nan 0.000 0.474 421 G N -0.018 108.722 108.800 -0.100 0.000 3.088 421 G HA2 0.322 4.284 3.960 0.004 0.000 0.217 421 G HA3 0.322 4.284 3.960 0.004 0.000 0.217 421 G C 0.206 175.109 174.900 0.006 0.000 1.159 421 G CA 0.126 45.158 45.100 -0.113 0.000 0.760 421 G HN 0.675 nan 8.290 nan 0.000 0.550 422 A N 0.475 123.298 122.820 0.004 0.000 2.327 422 A HA 0.660 4.982 4.320 0.004 0.000 0.283 422 A C 0.496 178.078 177.584 -0.003 0.000 1.127 422 A CA -0.688 51.359 52.037 0.016 0.000 0.810 422 A CB 0.523 19.534 19.000 0.018 0.000 1.066 422 A HN 0.314 nan 8.150 nan 0.000 0.492 423 R N 1.428 121.925 120.500 -0.005 0.000 2.537 423 R HA 0.175 4.517 4.340 0.004 0.000 0.280 423 R C -0.929 175.352 176.300 -0.031 0.000 1.058 423 R CA 0.154 56.237 56.100 -0.029 0.000 1.057 423 R CB 0.208 30.477 30.300 -0.052 0.000 0.973 423 R HN 0.741 nan 8.270 nan 0.000 0.438 424 N N 2.975 121.659 118.700 -0.026 0.000 2.747 424 N HA 0.083 4.826 4.740 0.004 0.000 0.262 424 N C -1.428 174.094 175.510 0.021 0.000 1.261 424 N CA -0.479 52.573 53.050 0.003 0.000 0.809 424 N CB 1.234 39.735 38.487 0.023 0.000 1.450 424 N HN 0.537 nan 8.380 nan 0.000 0.560 425 D N 1.327 121.738 120.400 0.018 0.000 2.363 425 D HA 0.155 4.797 4.640 0.004 0.000 0.226 425 D C 1.478 177.810 176.300 0.052 0.000 1.020 425 D CA 0.443 54.460 54.000 0.028 0.000 0.892 425 D CB 0.362 41.173 40.800 0.017 0.000 0.900 425 D HN 0.609 nan 8.370 nan 0.000 0.531 426 A N 0.340 123.254 122.820 0.156 0.000 2.030 426 A HA -0.008 4.314 4.320 0.004 0.000 0.215 426 A C 1.997 179.688 177.584 0.178 0.000 1.164 426 A CA 0.196 52.401 52.037 0.280 0.000 0.697 426 A CB -0.127 19.140 19.000 0.443 0.000 0.827 426 A HN 0.096 nan 8.150 nan 0.000 0.457 427 I N 0.383 121.030 120.570 0.128 0.000 2.127 427 I HA -0.087 4.085 4.170 0.004 0.000 0.241 427 I C -1.210 175.009 176.117 0.168 0.000 1.075 427 I CA 0.933 62.305 61.300 0.119 0.000 1.334 427 I CB -2.546 35.512 38.000 0.097 0.000 1.040 427 I HN 0.130 nan 8.210 nan 0.000 0.405 431 F N -0.171 119.749 119.950 -0.050 0.000 2.615 431 F HA 0.070 4.600 4.527 0.004 0.000 0.297 431 F C 1.784 177.411 175.800 -0.288 0.000 1.124 431 F CA 0.856 58.757 58.000 -0.164 0.000 1.451 431 F CB 0.100 38.962 39.000 -0.229 0.000 1.103 431 F HN 0.051 nan 8.300 nan 0.000 0.569 432 Y N -1.857 118.427 120.300 -0.027 0.000 2.230 432 Y HA 0.043 4.595 4.550 0.004 0.000 0.294 432 Y C -0.080 175.514 175.900 -0.510 0.000 1.120 432 Y CA 0.520 58.438 58.100 -0.302 0.000 1.129 432 Y CB -0.253 38.000 38.460 -0.345 0.000 1.040 432 Y HN -0.185 nan 8.280 nan 0.000 0.519 433 Y N -0.043 120.392 120.300 0.226 0.000 2.349 433 Y HA 0.404 4.957 4.550 0.004 0.000 0.324 433 Y C -2.614 173.389 175.900 0.171 0.000 1.005 433 Y CA -3.703 54.525 58.100 0.213 0.000 1.240 433 Y CB 0.904 39.559 38.460 0.325 0.000 1.117 433 Y HN -0.142 nan 8.280 nan 0.000 0.463 434 P HA 0.148 nan 4.420 nan 0.000 0.263 434 P C 0.899 178.293 177.300 0.156 0.000 1.195 434 P CA 1.246 64.412 63.100 0.109 0.000 0.762 434 P CB 0.689 32.413 31.700 0.042 0.000 0.799 435 G N 2.097 110.985 108.800 0.146 0.000 2.176 435 G HA2 -0.239 3.723 3.960 0.004 0.000 0.232 435 G HA3 -0.239 3.723 3.960 0.004 0.000 0.232 435 G C -0.095 174.912 174.900 0.178 0.000 0.986 435 G CA -0.579 44.598 45.100 0.128 0.000 0.643 435 G HN 0.531 nan 8.290 nan 0.000 0.522 436 W N 2.399 123.750 121.300 0.085 0.000 2.435 436 W HA 0.443 5.106 4.660 0.004 0.000 0.337 436 W C 0.663 177.226 176.519 0.075 0.000 1.300 436 W CA 1.067 58.468 57.345 0.093 0.000 1.298 436 W CB 0.364 29.928 29.460 0.173 0.000 1.217 436 W HN 0.205 nan 8.180 nan 0.000 0.565 437 K N 6.348 126.410 120.400 -0.564 0.000 2.316 437 K HA 0.310 4.632 4.320 0.004 0.000 0.251 437 K C -0.882 175.039 176.600 -1.132 0.000 0.934 437 K CA -1.129 54.835 56.287 -0.538 0.000 0.802 437 K CB 0.836 33.157 32.500 -0.297 0.000 1.171 437 K HN 0.276 nan 8.250 nan 0.000 0.426 438 F N 3.129 122.590 119.950 -0.814 0.000 2.578 438 F HA 0.147 4.677 4.527 0.004 0.000 0.376 438 F C -0.289 175.272 175.800 -0.398 0.000 1.085 438 F CA 0.227 57.872 58.000 -0.591 0.000 1.260 438 F CB 0.598 39.525 39.000 -0.122 0.000 1.095 438 F HN 0.439 nan 8.300 nan 0.000 0.573 439 D N 6.216 126.007 120.400 -1.015 0.000 2.542 439 D HA 0.178 4.820 4.640 0.004 0.000 0.252 439 D C 0.821 176.530 176.300 -0.984 0.000 1.222 439 D CA -0.590 52.876 54.000 -0.889 0.000 0.895 439 D CB 1.108 41.609 40.800 -0.498 0.000 1.207 439 D HN 0.738 nan 8.370 nan 0.000 0.558 440 R N 2.739 122.600 120.500 -1.064 0.000 2.241 440 R HA -0.037 4.305 4.340 0.004 0.000 0.224 440 R C 0.446 176.615 176.300 -0.217 0.000 1.101 440 R CA 0.644 56.416 56.100 -0.547 0.000 0.995 440 R CB 0.077 30.235 30.300 -0.236 0.000 0.870 440 R HN 0.120 nan 8.270 nan 0.000 0.463 441 K N 0.584 120.855 120.400 -0.215 0.000 2.353 441 K HA 0.159 4.481 4.320 0.004 0.000 0.195 441 K C 0.152 176.721 176.600 -0.052 0.000 1.031 441 K CA -0.033 56.200 56.287 -0.090 0.000 1.079 441 K CB 0.703 33.156 32.500 -0.080 0.000 0.857 441 K HN 0.058 nan 8.250 nan 0.000 0.535 442 R N 1.546 121.984 120.500 -0.103 0.000 2.480 442 R HA 0.273 4.615 4.340 0.004 0.000 0.306 442 R C -2.739 173.564 176.300 0.006 0.000 0.958 442 R CA -1.961 54.108 56.100 -0.051 0.000 0.861 442 R CB 1.703 31.934 30.300 -0.114 0.000 1.171 442 R HN -0.187 nan 8.270 nan 0.000 0.445 443 P HA 0.019 nan 4.420 nan 0.000 0.268 443 P C -0.693 176.685 177.300 0.130 0.000 1.208 443 P CA 0.017 63.179 63.100 0.104 0.000 0.777 443 P CB 0.777 32.548 31.700 0.118 0.000 0.875 447 R N 1.821 122.196 120.500 -0.208 0.000 2.888 447 R HA 0.521 4.864 4.340 0.004 0.000 0.266 447 R C 0.020 176.185 176.300 -0.225 0.000 1.020 447 R CA -0.783 55.109 56.100 -0.346 0.000 0.963 447 R CB 1.821 31.672 30.300 -0.747 0.000 1.197 447 R HN 0.692 nan 8.270 nan 0.000 0.481 448 E N 1.355 121.459 120.200 -0.161 0.000 2.188 448 E HA 0.171 4.524 4.350 0.004 0.000 0.243 448 E C 0.073 176.685 176.600 0.020 0.000 1.269 448 E CA 0.197 56.563 56.400 -0.056 0.000 0.979 448 E CB -0.453 29.219 29.700 -0.046 0.000 1.076 448 E HN 0.702 nan 8.360 nan 0.000 0.452 449 G N 0.000 108.853 108.800 0.088 0.000 5.446 449 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 449 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 449 G CA 0.000 45.233 45.100 0.222 0.000 0.502 449 G HN 0.000 nan 8.290 nan 0.000 0.925