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 3m4h_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPVGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.358 176.300 0.097 0.000 1.140 0 M CA 0.000 55.327 55.300 0.046 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 A N 2.674 125.521 122.820 0.045 0.000 2.462 1 A HA 0.520 4.856 4.320 0.027 0.000 0.243 1 A C 1.005 178.629 177.584 0.066 0.000 1.076 1 A CA 0.376 52.430 52.037 0.029 0.000 0.773 1 A CB 0.080 19.082 19.000 0.003 0.000 1.010 1 A HN 1.449 nan 8.150 nan 0.000 0.493 2 S N 2.028 117.733 115.700 0.009 0.000 2.461 2 S HA 0.054 4.540 4.470 0.027 0.000 0.228 2 S C 0.787 175.413 174.600 0.044 0.000 1.005 2 S CA 0.401 58.611 58.200 0.016 0.000 0.942 2 S CB -0.033 63.069 63.200 -0.164 0.000 0.776 2 S HN 0.714 nan 8.310 nan 0.000 0.514 3 R N -0.238 120.266 120.500 0.006 0.000 2.807 3 R HA 0.677 5.034 4.340 0.027 0.000 0.276 3 R C -1.332 174.946 176.300 -0.037 0.000 0.979 3 R CA -0.697 55.389 56.100 -0.025 0.000 0.928 3 R CB 1.666 31.947 30.300 -0.031 0.000 1.191 3 R HN 0.202 nan 8.270 nan 0.000 0.471 4 I N 2.178 122.706 120.570 -0.069 0.000 2.441 4 I HA 0.216 4.402 4.170 0.027 0.000 0.295 4 I C -0.559 175.517 176.117 -0.069 0.000 0.994 4 I CA -1.151 60.109 61.300 -0.066 0.000 1.144 4 I CB 1.902 39.857 38.000 -0.075 0.000 1.314 4 I HN 0.279 nan 8.210 nan 0.000 0.445 5 L N 7.414 128.610 121.223 -0.045 0.000 2.360 5 L HA 0.358 4.714 4.340 0.027 0.000 0.276 5 L C -0.544 176.309 176.870 -0.029 0.000 1.121 5 L CA 0.421 55.243 54.840 -0.030 0.000 0.845 5 L CB 0.219 42.267 42.059 -0.020 0.000 1.143 5 L HN 0.400 nan 8.230 nan 0.000 0.452 6 L N 4.117 125.331 121.223 -0.014 0.000 2.439 6 L HA 0.338 4.694 4.340 0.027 0.000 0.259 6 L C 1.126 178.002 176.870 0.008 0.000 1.129 6 L CA -0.681 54.158 54.840 -0.000 0.000 0.803 6 L CB 0.644 42.722 42.059 0.032 0.000 1.161 6 L HN 0.758 nan 8.230 nan 0.000 0.462 7 N N 0.423 119.131 118.700 0.013 0.000 2.515 7 N HA -0.148 4.608 4.740 0.027 0.000 0.191 7 N C 0.595 176.125 175.510 0.034 0.000 1.182 7 N CA 0.346 53.408 53.050 0.019 0.000 0.879 7 N CB -0.534 37.963 38.487 0.018 0.000 0.984 7 N HN 0.646 nan 8.380 nan 0.000 0.453 8 N N -0.629 118.089 118.700 0.029 0.000 2.280 8 N HA 0.119 4.875 4.740 0.027 0.000 0.192 8 N C 1.095 176.608 175.510 0.005 0.000 1.109 8 N CA 0.519 53.576 53.050 0.012 0.000 0.855 8 N CB -0.196 38.280 38.487 -0.017 0.000 0.974 8 N HN 0.276 nan 8.380 nan 0.000 0.482 9 G N -0.908 107.900 108.800 0.013 0.000 2.176 9 G HA2 -0.186 3.790 3.960 0.027 0.000 0.253 9 G HA3 -0.186 3.790 3.960 0.027 0.000 0.253 9 G C 0.208 175.118 174.900 0.016 0.000 0.979 9 G CA 0.260 45.365 45.100 0.009 0.000 0.641 9 G HN 0.831 nan 8.290 nan 0.000 0.530 10 A N -0.193 122.649 122.820 0.036 0.000 2.282 10 A HA 0.782 5.119 4.320 0.027 0.000 0.319 10 A C 0.284 177.911 177.584 0.072 0.000 1.121 10 A CA -0.222 51.858 52.037 0.071 0.000 0.836 10 A CB 0.776 19.850 19.000 0.123 0.000 1.146 10 A HN 0.313 nan 8.150 nan 0.000 0.494 11 K N 0.607 121.053 120.400 0.078 0.000 2.182 11 K HA 0.507 4.843 4.320 0.027 0.000 0.262 11 K C -0.922 175.641 176.600 -0.061 0.000 0.957 11 K CA -0.133 56.158 56.287 0.008 0.000 0.842 11 K CB 1.856 34.362 32.500 0.010 0.000 1.099 11 K HN 0.756 nan 8.250 nan 0.000 0.438 12 M N 4.325 123.753 119.600 -0.287 0.000 2.243 12 M HA 0.352 4.848 4.480 0.027 0.000 0.324 12 M C -2.567 173.474 176.300 -0.432 0.000 1.031 12 M CA -2.108 52.713 55.300 -0.798 0.000 0.949 12 M CB 1.790 33.831 32.600 -0.931 0.000 1.615 12 M HN 0.196 nan 8.290 nan 0.000 0.430 13 P HA 0.044 nan 4.420 nan 0.000 0.267 13 P C 0.544 177.888 177.300 0.074 0.000 1.205 13 P CA 0.054 63.145 63.100 -0.015 0.000 0.765 13 P CB 0.155 31.943 31.700 0.146 0.000 0.828 14 I N 0.888 121.514 120.570 0.093 0.000 2.830 14 I HA 0.047 4.234 4.170 0.027 0.000 0.263 14 I C 0.205 176.395 176.117 0.121 0.000 1.230 14 I CA 1.048 62.397 61.300 0.082 0.000 1.480 14 I CB -0.076 37.942 38.000 0.031 0.000 1.095 14 I HN 0.095 nan 8.210 nan 0.000 0.455 15 L N 2.123 123.461 121.223 0.192 0.000 2.333 15 L HA 0.864 5.221 4.340 0.027 0.000 0.280 15 L C -0.089 176.903 176.870 0.204 0.000 1.004 15 L CA -0.390 54.539 54.840 0.149 0.000 0.820 15 L CB 1.206 43.301 42.059 0.061 0.000 1.247 15 L HN 0.157 nan 8.230 nan 0.000 0.416 16 G N 3.585 112.397 108.800 0.020 0.000 2.658 16 G HA2 0.553 4.529 3.960 0.027 0.000 0.292 16 G HA3 0.553 4.529 3.960 0.027 0.000 0.292 16 G C -2.004 172.974 174.900 0.130 0.000 1.320 16 G CA -0.734 44.254 45.100 -0.187 0.000 0.933 16 G HN 0.597 nan 8.290 nan 0.000 0.476 17 L N 1.353 122.635 121.223 0.098 0.000 2.264 17 L HA 0.709 5.065 4.340 0.027 0.000 0.289 17 L C 0.808 177.683 176.870 0.009 0.000 1.044 17 L CA -0.232 54.607 54.840 -0.001 0.000 0.807 17 L CB 0.892 42.800 42.059 -0.251 0.000 1.192 17 L HN 0.644 nan 8.230 nan 0.000 0.425 18 G N 1.916 110.743 108.800 0.044 0.000 2.476 18 G HA2 0.424 4.400 3.960 0.027 0.000 0.269 18 G HA3 0.424 4.400 3.960 0.027 0.000 0.269 18 G C 0.418 175.351 174.900 0.055 0.000 1.195 18 G CA 0.302 45.452 45.100 0.083 0.000 0.843 18 G HN 0.807 nan 8.290 nan 0.000 0.545 19 T N -2.910 111.705 114.554 0.100 0.000 3.087 19 T HA 0.054 4.420 4.350 0.027 0.000 0.283 19 T C 0.125 174.814 174.700 -0.019 0.000 0.956 19 T CA -0.501 61.645 62.100 0.077 0.000 0.894 19 T CB -0.088 68.878 68.868 0.163 0.000 1.160 19 T HN 0.448 nan 8.240 nan 0.000 0.532 20 W N 3.958 124.954 121.300 -0.506 0.000 2.308 20 W HA 0.441 5.120 4.660 0.031 0.000 0.324 20 W C 0.545 176.832 176.519 -0.387 0.000 1.387 20 W CA -0.378 56.424 57.345 -0.904 0.000 1.250 20 W CB 0.059 28.858 29.460 -1.101 0.000 1.257 20 W HN 0.441 nan 8.180 nan 0.000 0.554 21 K N 2.036 122.160 120.400 -0.461 0.000 3.548 21 K HA -0.185 4.151 4.320 0.027 0.000 0.296 21 K C 0.295 176.750 176.600 -0.242 0.000 1.324 21 K CA 1.040 57.044 56.287 -0.472 0.000 0.976 21 K CB -1.868 30.164 32.500 -0.779 0.000 1.294 21 K HN 0.362 nan 8.250 nan 0.000 0.464 22 S N 2.548 118.158 115.700 -0.149 0.000 2.465 22 S HA 0.199 4.685 4.470 0.027 0.000 0.280 22 S C -2.156 172.415 174.600 -0.049 0.000 1.232 22 S CA -0.790 57.358 58.200 -0.087 0.000 1.066 22 S CB 0.564 63.735 63.200 -0.049 0.000 0.929 22 S HN 0.000 nan 8.310 nan 0.000 0.494 23 P HA 0.106 nan 4.420 nan 0.000 0.269 23 P C -1.668 175.627 177.300 -0.007 0.000 1.209 23 P CA -1.330 61.753 63.100 -0.028 0.000 0.776 23 P CB 0.165 31.843 31.700 -0.036 0.000 0.876 24 P HA -0.136 nan 4.420 nan 0.000 0.220 24 P C 1.254 178.558 177.300 0.008 0.000 1.148 24 P CA 1.670 64.780 63.100 0.018 0.000 0.803 24 P CB -0.315 31.401 31.700 0.027 0.000 0.782 25 G N -0.647 108.153 108.800 0.000 0.000 2.920 25 G HA2 -0.106 3.870 3.960 0.027 0.000 0.208 25 G HA3 -0.106 3.870 3.960 0.027 0.000 0.208 25 G C 1.377 176.271 174.900 -0.009 0.000 1.159 25 G CA 0.174 45.272 45.100 -0.003 0.000 0.784 25 G HN 0.336 nan 8.290 nan 0.000 0.535 26 Q N -1.119 118.672 119.800 -0.014 0.000 2.322 26 Q HA 0.226 4.583 4.340 0.027 0.000 0.250 26 Q C 2.150 178.136 176.000 -0.023 0.000 0.853 26 Q CA -0.135 55.655 55.803 -0.021 0.000 0.951 26 Q CB 0.703 29.423 28.738 -0.030 0.000 1.114 26 Q HN 0.244 nan 8.270 nan 0.000 0.523 27 V N 0.635 120.539 119.914 -0.016 0.000 2.667 27 V HA -0.176 3.960 4.120 0.027 0.000 0.252 27 V C 1.773 177.857 176.094 -0.016 0.000 1.065 27 V CA 2.061 64.351 62.300 -0.016 0.000 1.083 27 V CB -0.097 31.728 31.823 0.002 0.000 0.692 27 V HN 0.388 nan 8.190 nan 0.000 0.468 28 T N 0.103 114.651 114.554 -0.010 0.000 2.708 28 T HA -0.210 4.157 4.350 0.027 0.000 0.266 28 T C 1.791 176.479 174.700 -0.021 0.000 1.037 28 T CA 1.942 64.035 62.100 -0.011 0.000 1.146 28 T CB -0.221 68.643 68.868 -0.005 0.000 0.865 28 T HN 0.558 nan 8.240 nan 0.000 0.435 29 E N 1.423 121.610 120.200 -0.022 0.000 2.110 29 E HA -0.020 4.346 4.350 0.027 0.000 0.193 29 E C 2.195 178.770 176.600 -0.041 0.000 0.988 29 E CA 1.274 57.658 56.400 -0.027 0.000 0.804 29 E CB -0.583 29.104 29.700 -0.022 0.000 0.745 29 E HN 0.430 nan 8.360 nan 0.000 0.458 30 A N -0.016 122.774 122.820 -0.049 0.000 1.883 30 A HA -0.165 4.172 4.320 0.027 0.000 0.217 30 A C 2.499 180.019 177.584 -0.106 0.000 1.186 30 A CA 1.813 53.804 52.037 -0.076 0.000 0.624 30 A CB -0.814 18.140 19.000 -0.077 0.000 0.822 30 A HN 0.205 nan 8.150 nan 0.000 0.444 31 V N -0.015 119.849 119.914 -0.082 0.000 2.427 31 V HA -0.240 3.896 4.120 0.027 0.000 0.248 31 V C 2.418 178.468 176.094 -0.073 0.000 1.051 31 V CA 2.233 64.480 62.300 -0.088 0.000 1.048 31 V CB -0.671 31.125 31.823 -0.045 0.000 0.666 31 V HN 0.537 nan 8.190 nan 0.000 0.456 32 K N -0.163 120.207 120.400 -0.050 0.000 2.032 32 K HA -0.158 4.178 4.320 0.027 0.000 0.209 32 K C 2.096 178.669 176.600 -0.044 0.000 1.048 32 K CA 1.569 57.834 56.287 -0.038 0.000 0.927 32 K CB -0.483 32.001 32.500 -0.026 0.000 0.712 32 K HN 0.311 nan 8.250 nan 0.000 0.441 33 V N 1.406 121.288 119.914 -0.053 0.000 2.343 33 V HA -0.283 3.853 4.120 0.027 0.000 0.247 33 V C 2.369 178.424 176.094 -0.064 0.000 1.051 33 V CA 2.045 64.316 62.300 -0.047 0.000 1.036 33 V CB -0.735 31.062 31.823 -0.043 0.000 0.654 33 V HN 0.392 nan 8.190 nan 0.000 0.451 34 A N 0.005 122.739 122.820 -0.143 0.000 1.883 34 A HA -0.228 4.109 4.320 0.027 0.000 0.217 34 A C 2.179 179.736 177.584 -0.044 0.000 1.186 34 A CA 2.236 54.129 52.037 -0.240 0.000 0.624 34 A CB -0.611 18.030 19.000 -0.598 0.000 0.822 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 I N -0.219 120.322 120.570 -0.048 0.000 2.226 35 I HA -0.233 3.954 4.170 0.027 0.000 0.245 35 I C 1.777 177.876 176.117 -0.031 0.000 1.100 35 I CA 1.433 62.724 61.300 -0.015 0.000 1.374 35 I CB -0.482 37.513 38.000 -0.008 0.000 1.057 35 I HN 0.249 nan 8.210 nan 0.000 0.413 36 D N 0.412 120.794 120.400 -0.030 0.000 2.182 36 D HA -0.135 4.521 4.640 0.027 0.000 0.201 36 D C 2.063 178.341 176.300 -0.036 0.000 0.986 36 D CA 1.548 55.532 54.000 -0.025 0.000 0.847 36 D CB -0.111 40.679 40.800 -0.016 0.000 0.942 36 D HN 0.376 nan 8.370 nan 0.000 0.467 37 V N -3.828 116.057 119.914 -0.048 0.000 3.647 37 V HA 0.551 4.688 4.120 0.027 0.000 0.279 37 V C 1.330 177.253 176.094 -0.285 0.000 1.314 37 V CA 0.847 63.105 62.300 -0.070 0.000 1.125 37 V CB 0.424 32.257 31.823 0.017 0.000 0.907 37 V HN 0.222 nan 8.190 nan 0.000 0.434 38 G N -1.244 107.335 108.800 -0.367 0.000 2.318 38 G HA2 -0.185 3.791 3.960 0.027 0.000 0.172 38 G HA3 -0.185 3.791 3.960 0.027 0.000 0.172 38 G C -0.245 174.225 174.900 -0.717 0.000 1.002 38 G CA -0.142 44.614 45.100 -0.573 0.000 0.697 38 G HN 0.477 nan 8.290 nan 0.000 0.483 39 Y N 1.142 120.991 120.300 -0.753 0.000 2.597 39 Y HA 0.516 5.082 4.550 0.027 0.000 0.336 39 Y C 1.729 177.595 175.900 -0.056 0.000 1.216 39 Y CA 0.236 58.160 58.100 -0.293 0.000 1.463 39 Y CB 0.643 39.021 38.460 -0.136 0.000 1.303 39 Y HN -0.005 nan 8.280 nan 0.000 0.576 40 R N 1.057 121.709 120.500 0.253 0.000 2.531 40 R HA 0.081 4.438 4.340 0.027 0.000 0.316 40 R C -0.730 175.773 176.300 0.338 0.000 0.955 40 R CA -0.072 56.166 56.100 0.229 0.000 1.120 40 R CB 0.096 30.506 30.300 0.183 0.000 1.361 40 R HN 0.790 nan 8.270 nan 0.000 0.534 41 H N 0.444 119.672 119.070 0.264 0.000 2.689 41 H HA 0.420 4.992 4.556 0.027 0.000 0.346 41 H C -1.051 174.431 175.328 0.256 0.000 1.037 41 H CA -0.666 55.552 56.048 0.284 0.000 1.234 41 H CB 1.338 31.247 29.762 0.245 0.000 1.572 41 H HN -0.190 nan 8.280 nan 0.000 0.524 42 I N 4.259 125.083 120.570 0.423 0.000 2.436 42 I HA 0.122 4.308 4.170 0.027 0.000 0.289 42 I C -0.405 175.888 176.117 0.294 0.000 1.010 42 I CA -0.577 60.856 61.300 0.223 0.000 1.098 42 I CB 1.446 39.529 38.000 0.138 0.000 1.266 42 I HN 0.727 nan 8.210 nan 0.000 0.434 43 D N 5.131 125.649 120.400 0.196 0.000 2.274 43 D HA 0.541 5.197 4.640 0.027 0.000 0.239 43 D C -0.845 175.597 176.300 0.238 0.000 1.104 43 D CA 0.120 54.264 54.000 0.240 0.000 0.840 43 D CB 0.993 41.921 40.800 0.215 0.000 1.100 43 D HN 0.525 nan 8.370 nan 0.000 0.477 44 C N 2.782 122.198 119.300 0.193 0.000 2.913 44 C HA 1.045 5.521 4.460 0.027 0.000 0.322 44 C C -0.409 174.540 174.990 -0.069 0.000 1.292 44 C CA -0.603 58.512 59.018 0.161 0.000 1.649 44 C CB 0.994 28.800 27.740 0.110 0.000 2.139 44 C HN 0.799 nan 8.230 nan 0.000 0.475 45 A N -0.790 121.865 122.820 -0.275 0.000 2.594 45 A HA 0.582 4.918 4.320 0.027 0.000 0.296 45 A C -0.079 177.345 177.584 -0.268 0.000 1.061 45 A CA -0.256 51.489 52.037 -0.487 0.000 0.689 45 A CB 0.207 18.512 19.000 -1.158 0.000 1.280 45 A HN 1.074 nan 8.150 nan 0.000 0.406 46 H N 1.419 120.389 119.070 -0.167 0.000 2.387 46 H HA -0.115 4.458 4.556 0.027 0.000 0.299 46 H C 1.610 176.805 175.328 -0.223 0.000 1.099 46 H CA 3.108 59.093 56.048 -0.105 0.000 1.315 46 H CB 0.310 30.043 29.762 -0.049 0.000 1.380 46 H HN 0.466 nan 8.280 nan 0.000 0.513 47 V N 0.177 119.767 119.914 -0.540 0.000 2.913 47 V HA -0.210 3.926 4.120 0.027 0.000 0.260 47 V C 1.291 177.212 176.094 -0.289 0.000 1.098 47 V CA 1.338 63.062 62.300 -0.961 0.000 1.121 47 V CB -0.782 30.125 31.823 -1.528 0.000 0.714 47 V HN 0.513 nan 8.190 nan 0.000 0.487 48 Y N 0.334 120.561 120.300 -0.122 0.000 2.509 48 Y HA 0.041 4.608 4.550 0.029 0.000 0.293 48 Y C 1.857 177.792 175.900 0.058 0.000 1.133 48 Y CA 0.050 58.189 58.100 0.064 0.000 1.283 48 Y CB -0.872 37.678 38.460 0.151 0.000 1.001 48 Y HN 0.476 nan 8.280 nan 0.000 0.555 49 Q N -0.085 119.783 119.800 0.114 0.000 2.489 49 Q HA -0.250 4.106 4.340 0.027 0.000 0.259 49 Q C -0.133 175.928 176.000 0.101 0.000 0.934 49 Q CA 0.800 56.655 55.803 0.086 0.000 1.131 49 Q CB -2.031 26.787 28.738 0.132 0.000 1.472 49 Q HN 0.684 nan 8.270 nan 0.000 0.560 50 N N -1.841 116.933 118.700 0.124 0.000 2.232 50 N HA 0.094 4.851 4.740 0.027 0.000 0.240 50 N C 0.501 176.070 175.510 0.098 0.000 1.307 50 N CA -0.064 53.050 53.050 0.106 0.000 0.859 50 N CB 0.303 38.857 38.487 0.111 0.000 1.260 50 N HN 0.196 nan 8.380 nan 0.000 0.501 51 E N 0.445 120.704 120.200 0.099 0.000 2.153 51 E HA -0.164 4.202 4.350 0.027 0.000 0.194 51 E C 0.978 177.615 176.600 0.062 0.000 0.988 51 E CA 0.823 57.275 56.400 0.086 0.000 0.811 51 E CB -0.043 29.713 29.700 0.093 0.000 0.746 51 E HN 0.346 nan 8.360 nan 0.000 0.466 52 N N 1.297 120.034 118.700 0.061 0.000 2.104 52 N HA -0.196 4.561 4.740 0.027 0.000 0.190 52 N C 1.461 176.991 175.510 0.032 0.000 1.024 52 N CA 1.501 54.577 53.050 0.043 0.000 0.853 52 N CB 0.073 38.587 38.487 0.046 0.000 1.008 52 N HN 0.065 nan 8.380 nan 0.000 0.424 53 E N -0.655 119.567 120.200 0.036 0.000 2.107 53 E HA -0.025 4.341 4.350 0.027 0.000 0.191 53 E C 2.079 178.692 176.600 0.022 0.000 0.982 53 E CA 0.574 56.990 56.400 0.026 0.000 0.809 53 E CB -0.203 29.513 29.700 0.027 0.000 0.756 53 E HN 0.106 nan 8.360 nan 0.000 0.459 54 V N 0.715 120.649 119.914 0.034 0.000 2.287 54 V HA -0.247 3.889 4.120 0.027 0.000 0.248 54 V C 2.273 178.376 176.094 0.015 0.000 1.053 54 V CA 2.118 64.435 62.300 0.029 0.000 1.027 54 V CB -1.132 30.721 31.823 0.051 0.000 0.646 54 V HN 0.460 nan 8.190 nan 0.000 0.447 55 G N -0.445 108.363 108.800 0.014 0.000 2.422 55 G HA2 -0.201 3.775 3.960 0.027 0.000 0.218 55 G HA3 -0.201 3.775 3.960 0.027 0.000 0.218 55 G C 1.666 176.563 174.900 -0.005 0.000 1.146 55 G CA 1.138 46.237 45.100 -0.001 0.000 0.769 55 G HN 0.385 nan 8.290 nan 0.000 0.547 56 V N 1.510 121.425 119.914 0.001 0.000 2.332 56 V HA -0.189 3.947 4.120 0.027 0.000 0.248 56 V C 3.311 179.401 176.094 -0.006 0.000 1.055 56 V CA 2.133 64.431 62.300 -0.002 0.000 1.038 56 V CB -0.861 30.963 31.823 0.002 0.000 0.651 56 V HN 0.491 nan 8.190 nan 0.000 0.450 57 A N -0.136 122.681 122.820 -0.006 0.000 1.873 57 A HA -0.155 4.181 4.320 0.027 0.000 0.215 57 A C 2.174 179.751 177.584 -0.012 0.000 1.186 57 A CA 1.883 53.914 52.037 -0.010 0.000 0.616 57 A CB -0.531 18.461 19.000 -0.014 0.000 0.823 57 A HN 0.494 nan 8.150 nan 0.000 0.442 58 I N -0.687 119.876 120.570 -0.011 0.000 2.163 58 I HA -0.315 3.871 4.170 0.027 0.000 0.243 58 I C 2.795 178.901 176.117 -0.020 0.000 1.085 58 I CA 1.959 63.250 61.300 -0.015 0.000 1.347 58 I CB -0.337 37.650 38.000 -0.022 0.000 1.044 58 I HN 0.417 nan 8.210 nan 0.000 0.408 59 Q N 1.014 120.801 119.800 -0.021 0.000 2.084 59 Q HA -0.218 4.138 4.340 0.027 0.000 0.202 59 Q C 2.055 178.046 176.000 -0.015 0.000 0.978 59 Q CA 1.649 57.440 55.803 -0.021 0.000 0.844 59 Q CB -0.126 28.601 28.738 -0.020 0.000 0.898 59 Q HN 0.355 nan 8.270 nan 0.000 0.426 60 E N -0.047 120.146 120.200 -0.012 0.000 2.077 60 E HA -0.147 4.220 4.350 0.027 0.000 0.193 60 E C 1.779 178.374 176.600 -0.009 0.000 0.989 60 E CA 0.958 57.353 56.400 -0.009 0.000 0.800 60 E CB 0.044 29.739 29.700 -0.008 0.000 0.746 60 E HN 0.290 nan 8.360 nan 0.000 0.452 61 K N 0.563 120.957 120.400 -0.009 0.000 2.148 61 K HA -0.024 4.312 4.320 0.027 0.000 0.204 61 K C 2.362 178.959 176.600 -0.006 0.000 1.050 61 K CA 0.379 56.662 56.287 -0.007 0.000 0.942 61 K CB -0.304 32.192 32.500 -0.007 0.000 0.724 61 K HN 0.186 nan 8.250 nan 0.000 0.446 62 L N 0.341 121.559 121.223 -0.009 0.000 2.056 62 L HA -0.097 4.260 4.340 0.027 0.000 0.207 62 L C 2.809 179.676 176.870 -0.006 0.000 1.078 62 L CA 1.094 55.929 54.840 -0.008 0.000 0.749 62 L CB -0.375 41.674 42.059 -0.016 0.000 0.901 62 L HN 0.156 nan 8.230 nan 0.000 0.433 63 R N 0.622 121.118 120.500 -0.007 0.000 2.081 63 R HA -0.185 4.171 4.340 0.027 0.000 0.235 63 R C 1.958 178.255 176.300 -0.004 0.000 1.131 63 R CA 1.599 57.696 56.100 -0.006 0.000 0.960 63 R CB -0.083 30.213 30.300 -0.006 0.000 0.856 63 R HN 0.413 nan 8.270 nan 0.000 0.436 64 E N 0.367 120.565 120.200 -0.004 0.000 2.409 64 E HA -0.140 4.227 4.350 0.027 0.000 0.198 64 E C -0.098 176.501 176.600 -0.001 0.000 1.024 64 E CA 0.364 56.762 56.400 -0.003 0.000 0.861 64 E CB 0.170 29.868 29.700 -0.003 0.000 0.788 64 E HN 0.347 nan 8.360 nan 0.000 0.521 65 Q N -1.072 118.728 119.800 -0.000 0.000 2.487 65 Q HA -0.209 4.147 4.340 0.027 0.000 0.279 65 Q C 0.945 176.946 176.000 0.002 0.000 1.228 65 Q CA 0.227 56.031 55.803 0.002 0.000 0.873 65 Q CB -1.980 26.759 28.738 0.002 0.000 1.260 65 Q HN 0.195 nan 8.270 nan 0.000 0.471 66 V N -1.306 118.609 119.914 0.001 0.000 2.427 66 V HA -0.102 4.034 4.120 0.027 0.000 0.248 66 V C 1.021 177.117 176.094 0.004 0.000 1.051 66 V CA 1.810 64.111 62.300 0.001 0.000 1.048 66 V CB 0.239 32.060 31.823 -0.002 0.000 0.666 66 V HN 0.294 nan 8.190 nan 0.000 0.456 67 V N -1.415 118.503 119.914 0.007 0.000 3.114 67 V HA 0.395 4.531 4.120 0.027 0.000 0.308 67 V C -0.660 175.442 176.094 0.014 0.000 1.168 67 V CA -1.424 60.885 62.300 0.014 0.000 1.015 67 V CB 2.368 34.203 31.823 0.019 0.000 1.050 67 V HN 0.133 nan 8.190 nan 0.000 0.433 68 K N 0.536 120.949 120.400 0.021 0.000 2.098 68 K HA 0.473 4.810 4.320 0.027 0.000 0.258 68 K C 0.775 177.392 176.600 0.030 0.000 0.973 68 K CA -0.819 55.483 56.287 0.023 0.000 0.898 68 K CB 1.518 34.035 32.500 0.027 0.000 1.057 68 K HN 0.562 nan 8.250 nan 0.000 0.447 69 R N 2.150 122.667 120.500 0.028 0.000 2.105 69 R HA -0.174 4.182 4.340 0.027 0.000 0.239 69 R C 1.604 177.947 176.300 0.072 0.000 1.135 69 R CA 2.041 58.156 56.100 0.024 0.000 0.967 69 R CB -0.181 30.132 30.300 0.021 0.000 0.861 69 R HN 0.750 nan 8.270 nan 0.000 0.442 70 E N 0.003 120.259 120.200 0.093 0.000 2.265 70 E HA -0.216 4.150 4.350 0.027 0.000 0.196 70 E C 1.167 177.827 176.600 0.100 0.000 0.996 70 E CA 1.236 57.702 56.400 0.110 0.000 0.832 70 E CB -0.288 29.455 29.700 0.072 0.000 0.756 70 E HN 0.604 nan 8.360 nan 0.000 0.491 71 E N 0.523 120.772 120.200 0.082 0.000 2.479 71 E HA 0.112 4.478 4.350 0.027 0.000 0.193 71 E C 0.265 176.935 176.600 0.116 0.000 1.049 71 E CA -0.171 56.282 56.400 0.089 0.000 0.870 71 E CB 0.316 30.054 29.700 0.064 0.000 0.944 71 E HN 0.205 nan 8.360 nan 0.000 0.492 72 L N 0.823 122.110 121.223 0.106 0.000 2.379 72 L HA 0.323 4.679 4.340 0.027 0.000 0.269 72 L C -0.538 176.429 176.870 0.161 0.000 1.084 72 L CA -0.633 54.281 54.840 0.124 0.000 0.802 72 L CB 0.921 43.012 42.059 0.054 0.000 1.175 72 L HN -0.013 nan 8.230 nan 0.000 0.448 73 F N 3.926 123.915 119.950 0.065 0.000 2.532 73 F HA 0.467 5.010 4.527 0.027 0.000 0.365 73 F C -0.649 175.181 175.800 0.051 0.000 1.112 73 F CA -0.643 57.373 58.000 0.028 0.000 1.082 73 F CB 0.674 39.653 39.000 -0.036 0.000 1.319 73 F HN 0.075 nan 8.300 nan 0.000 0.457 74 I N 6.590 127.089 120.570 -0.117 0.000 2.354 74 I HA 0.417 4.604 4.170 0.027 0.000 0.292 74 I C -0.446 175.644 176.117 -0.045 0.000 0.989 74 I CA -0.953 60.343 61.300 -0.006 0.000 1.188 74 I CB 1.265 39.219 38.000 -0.077 0.000 1.342 74 I HN 0.117 nan 8.210 nan 0.000 0.457 75 V N 5.216 125.206 119.914 0.127 0.000 2.555 75 V HA 0.658 4.794 4.120 0.027 0.000 0.302 75 V C 0.158 176.325 176.094 0.122 0.000 1.038 75 V CA -0.324 62.060 62.300 0.141 0.000 0.887 75 V CB 1.886 33.869 31.823 0.267 0.000 0.991 75 V HN 0.910 nan 8.190 nan 0.000 0.434 76 S N 3.552 119.336 115.700 0.141 0.000 2.806 76 S HA 0.780 5.267 4.470 0.027 0.000 0.306 76 S C -1.513 173.134 174.600 0.079 0.000 1.167 76 S CA -0.819 57.459 58.200 0.131 0.000 0.847 76 S CB 2.057 65.362 63.200 0.174 0.000 1.216 76 S HN 0.721 nan 8.310 nan 0.000 0.532 77 K N 1.059 121.429 120.400 -0.050 0.000 2.501 77 K HA 0.444 4.780 4.320 0.027 0.000 0.252 77 K C -1.720 174.746 176.600 -0.222 0.000 0.934 77 K CA -0.775 55.318 56.287 -0.324 0.000 0.797 77 K CB 1.948 34.179 32.500 -0.449 0.000 1.270 77 K HN 0.428 nan 8.250 nan 0.000 0.431 78 L N 3.494 124.427 121.223 -0.485 0.000 2.369 78 L HA 0.218 4.575 4.340 0.027 0.000 0.279 78 L C -0.227 176.763 176.870 0.200 0.000 1.108 78 L CA -0.004 54.749 54.840 -0.144 0.000 0.852 78 L CB 0.195 42.078 42.059 -0.294 0.000 1.169 78 L HN 0.648 nan 8.230 nan 0.000 0.452 79 W N 5.770 127.171 121.300 0.167 0.000 2.093 79 W HA 0.083 4.766 4.660 0.038 0.000 0.352 79 W C 0.791 177.376 176.519 0.110 0.000 1.294 79 W CA -0.894 56.531 57.345 0.133 0.000 1.290 79 W CB 1.269 30.780 29.460 0.086 0.000 1.149 79 W HN 0.649 nan 8.180 nan 0.000 0.606 80 C N 1.268 119.530 119.300 -1.730 0.000 2.419 80 C HA -0.188 4.288 4.460 0.027 0.000 0.281 80 C C 2.463 176.821 174.990 -1.054 0.000 1.336 80 C CA 1.783 59.759 59.018 -1.737 0.000 1.770 80 C CB -1.777 24.175 27.740 -2.980 0.000 1.929 80 C HN 0.729 nan 8.230 nan 0.000 0.509 81 T N -3.309 110.872 114.554 -0.620 0.000 3.194 81 T HA 0.026 4.392 4.350 0.027 0.000 0.251 81 T C 0.502 174.941 174.700 -0.435 0.000 1.132 81 T CA 0.656 62.550 62.100 -0.342 0.000 1.028 81 T CB -0.549 68.223 68.868 -0.159 0.000 0.976 81 T HN 0.630 nan 8.240 nan 0.000 0.535 82 Y N 0.009 120.345 120.300 0.060 0.000 2.706 82 Y HA 0.337 4.902 4.550 0.026 0.000 0.255 82 Y C 0.739 176.736 175.900 0.163 0.000 1.163 82 Y CA -1.315 56.858 58.100 0.123 0.000 1.174 82 Y CB -0.282 38.258 38.460 0.133 0.000 1.200 82 Y HN 0.453 nan 8.280 nan 0.000 0.544 83 H N 1.124 120.207 119.070 0.022 0.000 3.268 83 H HA 0.241 4.805 4.556 0.014 0.000 0.213 83 H C -0.429 174.921 175.328 0.036 0.000 1.858 83 H CA 0.038 56.095 56.048 0.016 0.000 1.386 83 H CB -0.102 29.637 29.762 -0.037 0.000 1.734 83 H HN 0.298 nan 8.280 nan 0.000 0.612 84 E N 0.777 121.071 120.200 0.156 0.000 2.304 84 E HA 0.069 4.435 4.350 0.027 0.000 0.277 84 E C 0.673 177.325 176.600 0.086 0.000 0.898 84 E CA -0.639 55.825 56.400 0.106 0.000 0.764 84 E CB 1.894 31.649 29.700 0.091 0.000 1.216 84 E HN 0.201 nan 8.360 nan 0.000 0.419 85 K N 1.916 122.353 120.400 0.062 0.000 2.097 85 K HA -0.241 4.095 4.320 0.027 0.000 0.214 85 K C 1.344 177.971 176.600 0.045 0.000 1.052 85 K CA 2.281 58.594 56.287 0.044 0.000 0.932 85 K CB -0.275 32.245 32.500 0.034 0.000 0.716 85 K HN 0.636 nan 8.250 nan 0.000 0.455 86 G N -0.191 108.641 108.800 0.053 0.000 2.920 86 G HA2 0.017 3.993 3.960 0.027 0.000 0.208 86 G HA3 0.017 3.993 3.960 0.027 0.000 0.208 86 G C 1.156 176.098 174.900 0.070 0.000 1.159 86 G CA 0.086 45.216 45.100 0.051 0.000 0.784 86 G HN 0.258 nan 8.290 nan 0.000 0.535 87 L N -0.340 120.943 121.223 0.101 0.000 2.672 87 L HA 0.162 4.518 4.340 0.027 0.000 0.236 87 L C 2.461 179.413 176.870 0.137 0.000 1.092 87 L CA -0.069 54.864 54.840 0.155 0.000 0.887 87 L CB 0.291 42.500 42.059 0.251 0.000 1.168 87 L HN -0.007 nan 8.230 nan 0.000 0.502 88 V N 0.728 120.703 119.914 0.101 0.000 2.295 88 V HA -0.300 3.836 4.120 0.027 0.000 0.246 88 V C 2.575 178.686 176.094 0.029 0.000 1.049 88 V CA 1.968 64.318 62.300 0.082 0.000 1.024 88 V CB -0.404 31.454 31.823 0.058 0.000 0.648 88 V HN 0.415 nan 8.190 nan 0.000 0.447 89 K N 0.151 120.552 120.400 0.001 0.000 2.057 89 K HA -0.152 4.184 4.320 0.027 0.000 0.207 89 K C 2.157 178.718 176.600 -0.066 0.000 1.049 89 K CA 1.667 57.929 56.287 -0.042 0.000 0.931 89 K CB -0.601 31.878 32.500 -0.035 0.000 0.714 89 K HN 0.499 nan 8.250 nan 0.000 0.440 90 G N 0.273 109.050 108.800 -0.039 0.000 2.422 90 G HA2 -0.235 3.741 3.960 0.027 0.000 0.218 90 G HA3 -0.235 3.741 3.960 0.027 0.000 0.218 90 G C 1.532 176.349 174.900 -0.137 0.000 1.146 90 G CA 0.878 45.943 45.100 -0.058 0.000 0.769 90 G HN 0.437 nan 8.290 nan 0.000 0.547 91 A N -0.054 122.656 122.820 -0.185 0.000 1.902 91 A HA -0.109 4.227 4.320 0.027 0.000 0.217 91 A C 2.585 180.012 177.584 -0.263 0.000 1.181 91 A CA 1.785 53.582 52.037 -0.400 0.000 0.623 91 A CB -1.217 17.471 19.000 -0.520 0.000 0.818 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 C N -1.160 118.023 119.300 -0.195 0.000 2.429 92 C HA -0.109 4.367 4.460 0.027 0.000 0.277 92 C C 2.801 177.607 174.990 -0.305 0.000 1.262 92 C CA 1.808 60.586 59.018 -0.400 0.000 1.733 92 C CB -1.017 26.416 27.740 -0.513 0.000 2.010 92 C HN 0.689 nan 8.230 nan 0.000 0.483 93 Q N 1.283 120.958 119.800 -0.208 0.000 2.124 93 Q HA -0.172 4.185 4.340 0.027 0.000 0.202 93 Q C 2.136 178.059 176.000 -0.130 0.000 0.977 93 Q CA 2.167 57.879 55.803 -0.152 0.000 0.850 93 Q CB -0.378 28.297 28.738 -0.106 0.000 0.901 93 Q HN 0.672 nan 8.270 nan 0.000 0.429 94 K N -0.781 119.532 120.400 -0.145 0.000 2.057 94 K HA -0.062 4.274 4.320 0.027 0.000 0.207 94 K C 1.938 178.488 176.600 -0.084 0.000 1.049 94 K CA 2.117 58.336 56.287 -0.113 0.000 0.931 94 K CB -0.889 31.509 32.500 -0.170 0.000 0.714 94 K HN 0.233 nan 8.250 nan 0.000 0.440 95 T N 1.388 115.869 114.554 -0.121 0.000 2.684 95 T HA -0.088 4.279 4.350 0.027 0.000 0.267 95 T C 1.700 176.352 174.700 -0.080 0.000 1.036 95 T CA 1.617 63.681 62.100 -0.060 0.000 1.148 95 T CB -0.238 68.598 68.868 -0.054 0.000 0.863 95 T HN 0.138 nan 8.240 nan 0.000 0.436 96 L N 0.653 121.795 121.223 -0.134 0.000 2.042 96 L HA -0.130 4.227 4.340 0.027 0.000 0.210 96 L C 2.874 179.694 176.870 -0.084 0.000 1.076 96 L CA 1.129 55.893 54.840 -0.127 0.000 0.749 96 L CB -0.562 41.410 42.059 -0.145 0.000 0.893 96 L HN 0.235 nan 8.230 nan 0.000 0.432 97 S N -0.463 115.197 115.700 -0.066 0.000 2.368 97 S HA -0.182 4.304 4.470 0.027 0.000 0.225 97 S C 1.532 176.120 174.600 -0.021 0.000 1.030 97 S CA 1.383 59.559 58.200 -0.040 0.000 0.999 97 S CB -0.285 62.897 63.200 -0.029 0.000 0.844 97 S HN 0.436 nan 8.310 nan 0.000 0.459 98 D N 1.506 121.902 120.400 -0.006 0.000 2.117 98 D HA -0.005 4.651 4.640 0.027 0.000 0.198 98 D C 1.656 177.958 176.300 0.004 0.000 0.982 98 D CA 0.792 54.802 54.000 0.017 0.000 0.828 98 D CB -0.309 40.525 40.800 0.055 0.000 0.967 98 D HN 0.313 nan 8.370 nan 0.000 0.464 99 L N -0.336 120.879 121.223 -0.015 0.000 2.552 99 L HA -0.005 4.352 4.340 0.027 0.000 0.227 99 L C 0.267 177.109 176.870 -0.047 0.000 1.146 99 L CA 0.092 54.915 54.840 -0.027 0.000 0.858 99 L CB -0.096 41.936 42.059 -0.044 0.000 0.969 99 L HN -0.070 nan 8.230 nan 0.000 0.451 100 K N 0.305 120.677 120.400 -0.047 0.000 3.167 100 K HA -0.132 4.205 4.320 0.027 0.000 0.272 100 K C -0.862 175.690 176.600 -0.080 0.000 1.137 100 K CA 0.668 56.925 56.287 -0.051 0.000 0.800 100 K CB -1.703 30.775 32.500 -0.036 0.000 1.253 100 K HN 0.218 nan 8.250 nan 0.000 0.497 101 L N -0.740 120.419 121.223 -0.107 0.000 2.323 101 L HA 0.434 4.790 4.340 0.027 0.000 0.265 101 L C 0.928 177.716 176.870 -0.136 0.000 1.012 101 L CA -1.016 53.725 54.840 -0.165 0.000 0.820 101 L CB 1.603 43.515 42.059 -0.244 0.000 1.334 101 L HN -0.040 nan 8.230 nan 0.000 0.427 102 D N -0.186 120.135 120.400 -0.132 0.000 2.366 102 D HA 0.066 4.722 4.640 0.027 0.000 0.205 102 D C -0.593 175.728 176.300 0.036 0.000 1.022 102 D CA 0.956 54.938 54.000 -0.030 0.000 0.868 102 D CB 0.569 41.395 40.800 0.042 0.000 0.953 102 D HN 0.424 nan 8.370 nan 0.000 0.514 103 Y N -1.454 118.776 120.300 -0.116 0.000 2.609 103 Y HA 0.540 5.106 4.550 0.026 0.000 0.336 103 Y C -1.617 174.185 175.900 -0.164 0.000 1.129 103 Y CA -1.387 56.624 58.100 -0.147 0.000 1.040 103 Y CB 0.663 39.039 38.460 -0.140 0.000 1.310 103 Y HN -0.357 nan 8.280 nan 0.000 0.460 104 L N 2.714 123.880 121.223 -0.094 0.000 2.334 104 L HA 0.376 4.732 4.340 0.027 0.000 0.275 104 L C 0.430 177.263 176.870 -0.060 0.000 1.036 104 L CA -0.639 54.103 54.840 -0.163 0.000 0.807 104 L CB 1.377 43.342 42.059 -0.157 0.000 1.231 104 L HN 0.828 nan 8.230 nan 0.000 0.438 105 D N 1.345 121.582 120.400 -0.271 0.000 2.183 105 D HA -0.001 4.655 4.640 0.027 0.000 0.203 105 D C -0.030 176.015 176.300 -0.425 0.000 0.969 105 D CA 1.422 55.112 54.000 -0.516 0.000 0.842 105 D CB 0.595 40.550 40.800 -1.409 0.000 0.957 105 D HN 0.084 nan 8.370 nan 0.000 0.484 106 L N -0.237 120.837 121.223 -0.247 0.000 2.526 106 L HA 0.325 4.681 4.340 0.027 0.000 0.263 106 L C -2.082 174.850 176.870 0.103 0.000 0.943 106 L CA -0.894 53.939 54.840 -0.012 0.000 0.859 106 L CB 2.151 44.296 42.059 0.143 0.000 1.313 106 L HN -0.230 nan 8.230 nan 0.000 0.406 107 Y N 5.022 125.285 120.300 -0.060 0.000 2.361 107 Y HA 0.745 5.311 4.550 0.026 0.000 0.337 107 Y C -1.479 174.397 175.900 -0.041 0.000 0.965 107 Y CA -1.009 57.053 58.100 -0.064 0.000 1.091 107 Y CB 1.528 39.932 38.460 -0.093 0.000 1.182 107 Y HN 0.581 nan 8.280 nan 0.000 0.450 108 L N 6.588 127.642 121.223 -0.282 0.000 2.334 108 L HA 0.529 4.885 4.340 0.027 0.000 0.276 108 L C -0.355 176.309 176.870 -0.344 0.000 1.014 108 L CA -1.082 53.619 54.840 -0.233 0.000 0.815 108 L CB 1.969 43.925 42.059 -0.170 0.000 1.268 108 L HN 0.530 nan 8.230 nan 0.000 0.428 109 I N 1.823 122.290 120.570 -0.171 0.000 2.494 109 I HA -0.065 4.121 4.170 0.027 0.000 0.289 109 I C 1.317 177.463 176.117 0.049 0.000 1.106 109 I CA 0.203 61.463 61.300 -0.068 0.000 1.369 109 I CB 0.374 38.417 38.000 0.072 0.000 1.410 109 I HN 0.719 nan 8.210 nan 0.000 0.523 110 H N 5.779 124.825 119.070 -0.041 0.000 2.353 110 H HA -0.067 4.505 4.556 0.026 0.000 0.300 110 H C -0.269 174.915 175.328 -0.240 0.000 1.090 110 H CA 1.236 57.247 56.048 -0.062 0.000 1.327 110 H CB 0.428 30.274 29.762 0.140 0.000 1.383 110 H HN 0.539 nan 8.280 nan 0.000 0.508 111 W N -1.586 119.779 121.300 0.108 0.000 3.083 111 W HA 0.257 4.930 4.660 0.022 0.000 0.333 111 W C -1.806 174.686 176.519 -0.045 0.000 1.217 111 W CA -2.092 55.233 57.345 -0.033 0.000 1.170 111 W CB 1.283 30.540 29.460 -0.338 0.000 1.437 111 W HN -0.171 nan 8.180 nan 0.000 0.557 112 P HA -0.072 nan 4.420 nan 0.000 0.229 112 P C 0.418 177.590 177.300 -0.213 0.000 1.160 112 P CA 0.916 63.747 63.100 -0.448 0.000 0.777 112 P CB 0.206 31.339 31.700 -0.946 0.000 0.814 113 V N -1.687 118.031 119.914 -0.327 0.000 2.530 113 V HA 0.737 4.873 4.120 0.027 0.000 0.282 113 V C 0.455 176.091 176.094 -0.762 0.000 1.048 113 V CA -0.650 61.287 62.300 -0.606 0.000 0.997 113 V CB 0.610 31.846 31.823 -0.978 0.000 0.987 113 V HN 0.024 nan 8.190 nan 0.000 0.477 114 G N 4.448 112.957 108.800 -0.485 0.000 2.356 114 G HA2 0.620 4.596 3.960 0.027 0.000 0.298 114 G HA3 0.620 4.596 3.960 0.027 0.000 0.298 114 G C -0.996 173.859 174.900 -0.075 0.000 1.145 114 G CA -0.415 44.315 45.100 -0.617 0.000 0.850 114 G HN 0.544 nan 8.290 nan 0.000 0.487 115 F N 0.059 119.807 119.950 -0.336 0.000 2.523 115 F HA 0.507 5.046 4.527 0.020 0.000 0.329 115 F C 0.717 176.436 175.800 -0.135 0.000 1.061 115 F CA -2.144 55.741 58.000 -0.191 0.000 0.967 115 F CB 1.765 40.619 39.000 -0.243 0.000 1.218 115 F HN 0.352 nan 8.300 nan 0.000 0.480 116 K N 4.162 124.634 120.400 0.121 0.000 2.491 116 K HA 0.044 4.381 4.320 0.027 0.000 0.279 116 K C -2.415 174.204 176.600 0.031 0.000 1.026 116 K CA -0.971 55.346 56.287 0.050 0.000 1.070 116 K CB 0.145 32.661 32.500 0.027 0.000 0.887 116 K HN 0.219 nan 8.250 nan 0.000 0.481 117 P HA 0.190 nan 4.420 nan 0.000 0.272 117 P C -0.102 177.190 177.300 -0.012 0.000 1.223 117 P CA -0.082 62.990 63.100 -0.047 0.000 0.784 117 P CB 1.162 32.843 31.700 -0.032 0.000 0.923 118 G N 0.787 109.574 108.800 -0.021 0.000 2.356 118 G HA2 -0.022 3.954 3.960 0.027 0.000 0.288 118 G HA3 -0.022 3.954 3.960 0.027 0.000 0.288 118 G C 0.230 175.147 174.900 0.029 0.000 1.302 118 G CA -0.534 44.575 45.100 0.015 0.000 0.887 118 G HN 0.299 nan 8.290 nan 0.000 0.521 119 K N 0.064 120.477 120.400 0.022 0.000 2.103 119 K HA 0.039 4.375 4.320 0.027 0.000 0.204 119 K C 0.703 177.254 176.600 -0.082 0.000 1.052 119 K CA 0.876 57.158 56.287 -0.009 0.000 0.945 119 K CB 0.018 32.506 32.500 -0.021 0.000 0.722 119 K HN 0.497 nan 8.250 nan 0.000 0.443 120 E N 0.522 120.711 120.200 -0.019 0.000 2.316 120 E HA 0.005 4.371 4.350 0.027 0.000 0.275 120 E C 0.192 176.904 176.600 0.187 0.000 1.029 120 E CA -0.415 55.988 56.400 0.006 0.000 0.871 120 E CB 0.478 30.218 29.700 0.066 0.000 1.022 120 E HN 0.027 nan 8.360 nan 0.000 0.418 121 F N 1.229 121.295 119.950 0.194 0.000 2.325 121 F HA 0.012 4.553 4.527 0.024 0.000 0.299 121 F C 0.747 176.713 175.800 0.276 0.000 1.090 121 F CA 0.543 58.691 58.000 0.246 0.000 1.392 121 F CB 0.015 39.007 39.000 -0.013 0.000 1.053 121 F HN 0.352 nan 8.300 nan 0.000 0.521 122 F N 1.602 121.812 119.950 0.433 0.000 2.550 122 F HA 0.341 4.887 4.527 0.032 0.000 0.348 122 F C -2.334 173.469 175.800 0.005 0.000 1.219 122 F CA -2.791 55.316 58.000 0.179 0.000 1.203 122 F CB 0.253 39.324 39.000 0.118 0.000 1.436 122 F HN -0.278 nan 8.300 nan 0.000 0.541 123 P HA 0.160 nan 4.420 nan 0.000 0.271 123 P C -0.609 176.667 177.300 -0.040 0.000 1.226 123 P CA 0.264 63.381 63.100 0.028 0.000 0.765 123 P CB 1.446 33.159 31.700 0.021 0.000 0.835 124 L N 2.790 124.003 121.223 -0.018 0.000 2.333 124 L HA 0.403 4.759 4.340 0.027 0.000 0.269 124 L C 0.904 177.751 176.870 -0.037 0.000 1.010 124 L CA -1.070 53.745 54.840 -0.042 0.000 0.818 124 L CB 1.554 43.596 42.059 -0.028 0.000 1.306 124 L HN 0.361 nan 8.230 nan 0.000 0.430 125 D N 0.145 120.517 120.400 -0.047 0.000 2.433 125 D HA 0.205 4.861 4.640 0.027 0.000 0.255 125 D C 0.833 177.114 176.300 -0.032 0.000 1.226 125 D CA 0.007 53.985 54.000 -0.038 0.000 1.015 125 D CB 0.590 41.364 40.800 -0.043 0.000 1.091 125 D HN 0.603 nan 8.370 nan 0.000 0.527 126 E N -0.873 119.311 120.200 -0.027 0.000 2.478 126 E HA -0.021 4.345 4.350 0.027 0.000 0.198 126 E C 1.538 178.123 176.600 -0.025 0.000 1.046 126 E CA 0.894 57.281 56.400 -0.022 0.000 0.870 126 E CB -0.591 29.098 29.700 -0.018 0.000 0.818 126 E HN 0.375 nan 8.360 nan 0.000 0.527 127 S N -1.232 114.449 115.700 -0.031 0.000 2.557 127 S HA 0.449 4.936 4.470 0.027 0.000 0.223 127 S C 1.630 176.205 174.600 -0.041 0.000 0.969 127 S CA 0.327 58.507 58.200 -0.034 0.000 0.927 127 S CB 0.659 63.838 63.200 -0.034 0.000 0.806 127 S HN 1.191 nan 8.310 nan 0.000 0.489 128 G N 2.350 111.124 108.800 -0.045 0.000 2.175 128 G HA2 -0.213 3.763 3.960 0.027 0.000 0.244 128 G HA3 -0.213 3.763 3.960 0.027 0.000 0.244 128 G C -0.256 174.601 174.900 -0.071 0.000 0.982 128 G CA -0.555 44.512 45.100 -0.054 0.000 0.641 128 G HN 0.469 nan 8.290 nan 0.000 0.527 129 N N 0.235 118.891 118.700 -0.073 0.000 2.529 129 N HA 0.368 5.125 4.740 0.027 0.000 0.278 129 N C 0.415 175.859 175.510 -0.110 0.000 1.146 129 N CA -0.145 52.851 53.050 -0.090 0.000 0.980 129 N CB 2.256 40.694 38.487 -0.081 0.000 1.124 129 N HN 0.165 nan 8.380 nan 0.000 0.458 130 V N 2.206 122.029 119.914 -0.152 0.000 2.740 130 V HA -0.012 4.125 4.120 0.027 0.000 0.303 130 V C -0.022 175.958 176.094 -0.190 0.000 1.054 130 V CA -0.212 61.935 62.300 -0.256 0.000 1.106 130 V CB 0.890 32.407 31.823 -0.510 0.000 0.957 130 V HN 0.311 nan 8.190 nan 0.000 0.486 131 V N 9.761 129.567 119.914 -0.180 0.000 2.389 131 V HA 0.272 4.408 4.120 0.027 0.000 0.264 131 V C -2.043 174.020 176.094 -0.052 0.000 1.049 131 V CA -1.343 60.899 62.300 -0.097 0.000 0.932 131 V CB 0.913 32.700 31.823 -0.060 0.000 1.011 131 V HN 0.842 nan 8.190 nan 0.000 0.475 132 P HA 0.239 nan 4.420 nan 0.000 0.274 132 P C -0.297 177.027 177.300 0.040 0.000 1.237 132 P CA -0.179 62.940 63.100 0.031 0.000 0.793 132 P CB 0.648 32.241 31.700 -0.179 0.000 0.977 133 S N -0.739 115.009 115.700 0.081 0.000 2.690 133 S HA 0.291 4.777 4.470 0.027 0.000 0.291 133 S C 0.625 175.243 174.600 0.030 0.000 1.138 133 S CA -0.349 57.876 58.200 0.040 0.000 1.013 133 S CB 1.124 64.348 63.200 0.041 0.000 1.053 133 S HN 0.377 nan 8.310 nan 0.000 0.539 134 D N 1.011 121.425 120.400 0.022 0.000 2.355 134 D HA 0.022 4.678 4.640 0.027 0.000 0.218 134 D C 0.796 177.119 176.300 0.039 0.000 1.004 134 D CA 0.590 54.600 54.000 0.017 0.000 0.880 134 D CB -0.269 40.537 40.800 0.010 0.000 0.911 134 D HN 0.765 nan 8.370 nan 0.000 0.528 135 T N -0.415 114.176 114.554 0.063 0.000 2.888 135 T HA 0.113 4.479 4.350 0.027 0.000 0.301 135 T C 0.298 175.055 174.700 0.094 0.000 1.001 135 T CA -0.961 61.187 62.100 0.080 0.000 1.147 135 T CB 0.766 69.697 68.868 0.105 0.000 0.931 135 T HN 0.169 nan 8.240 nan 0.000 0.541 136 N N 2.514 121.261 118.700 0.078 0.000 2.515 136 N HA 0.145 4.901 4.740 0.027 0.000 0.279 136 N C 0.622 176.194 175.510 0.103 0.000 1.164 136 N CA -1.172 51.926 53.050 0.080 0.000 0.982 136 N CB 0.664 39.184 38.487 0.055 0.000 1.170 136 N HN 0.505 nan 8.380 nan 0.000 0.474 137 I N 1.412 122.045 120.570 0.105 0.000 2.493 137 I HA -0.067 4.119 4.170 0.027 0.000 0.254 137 I C 1.744 177.965 176.117 0.173 0.000 1.160 137 I CA 0.848 62.230 61.300 0.136 0.000 1.445 137 I CB -0.273 37.788 38.000 0.103 0.000 1.086 137 I HN 0.654 nan 8.210 nan 0.000 0.433 138 L N -0.043 121.266 121.223 0.142 0.000 2.043 138 L HA -0.280 4.077 4.340 0.027 0.000 0.212 138 L C 2.053 179.030 176.870 0.178 0.000 1.075 138 L CA 1.640 56.579 54.840 0.165 0.000 0.752 138 L CB -1.067 41.053 42.059 0.102 0.000 0.891 138 L HN 0.273 nan 8.230 nan 0.000 0.432 139 D N -0.732 119.741 120.400 0.121 0.000 2.178 139 D HA -0.116 4.540 4.640 0.027 0.000 0.202 139 D C 2.170 178.521 176.300 0.085 0.000 0.974 139 D CA 1.511 55.567 54.000 0.093 0.000 0.841 139 D CB -0.127 40.715 40.800 0.070 0.000 0.953 139 D HN 0.311 nan 8.370 nan 0.000 0.478 140 T N 0.359 114.967 114.554 0.090 0.000 2.746 140 T HA -0.164 4.203 4.350 0.027 0.000 0.267 140 T C 1.642 176.380 174.700 0.063 0.000 1.039 140 T CA 0.625 62.740 62.100 0.024 0.000 1.142 140 T CB -0.263 68.542 68.868 -0.105 0.000 0.866 140 T HN 0.370 nan 8.240 nan 0.000 0.444 141 W N 1.922 123.213 121.300 -0.015 0.000 2.358 141 W HA -0.157 4.513 4.660 0.016 0.000 0.303 141 W C 2.568 179.095 176.519 0.013 0.000 1.208 141 W CA 1.198 58.541 57.345 -0.003 0.000 1.274 141 W CB -0.402 29.069 29.460 0.017 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 0.859 123.705 122.820 0.043 0.000 1.940 142 A HA -0.144 4.192 4.320 0.027 0.000 0.219 142 A C 2.112 179.630 177.584 -0.111 0.000 1.176 142 A CA 2.676 54.687 52.037 -0.043 0.000 0.631 142 A CB -1.273 17.744 19.000 0.029 0.000 0.814 142 A HN 0.318 nan 8.150 nan 0.000 0.446 143 A N -0.972 121.797 122.820 -0.084 0.000 1.930 143 A HA -0.081 4.255 4.320 0.027 0.000 0.217 143 A C 2.164 179.665 177.584 -0.139 0.000 1.175 143 A CA 1.803 53.794 52.037 -0.078 0.000 0.627 143 A CB -0.447 18.534 19.000 -0.033 0.000 0.815 143 A HN 0.444 nan 8.150 nan 0.000 0.443 144 M N -0.299 119.147 119.600 -0.257 0.000 2.117 144 M HA -0.140 4.356 4.480 0.027 0.000 0.262 144 M C 1.864 177.936 176.300 -0.379 0.000 1.065 144 M CA 1.478 56.566 55.300 -0.354 0.000 1.114 144 M CB -1.481 30.736 32.600 -0.639 0.000 1.361 144 M HN 0.533 nan 8.290 nan 0.000 0.408 145 E N 0.102 120.034 120.200 -0.447 0.000 2.118 145 E HA -0.238 4.129 4.350 0.027 0.000 0.195 145 E C 1.933 178.512 176.600 -0.035 0.000 0.992 145 E CA 1.244 57.544 56.400 -0.168 0.000 0.804 145 E CB -0.181 29.444 29.700 -0.124 0.000 0.741 145 E HN 0.561 nan 8.360 nan 0.000 0.458 146 E N 0.831 120.986 120.200 -0.075 0.000 2.153 146 E HA -0.188 4.179 4.350 0.027 0.000 0.194 146 E C 2.022 178.589 176.600 -0.055 0.000 0.988 146 E CA 0.643 57.019 56.400 -0.040 0.000 0.811 146 E CB 0.020 29.695 29.700 -0.042 0.000 0.746 146 E HN 0.224 nan 8.360 nan 0.000 0.466 147 L N -0.014 121.156 121.223 -0.087 0.000 2.083 147 L HA -0.176 4.180 4.340 0.027 0.000 0.209 147 L C 2.446 179.246 176.870 -0.117 0.000 1.083 147 L CA 0.631 55.410 54.840 -0.102 0.000 0.752 147 L CB -0.406 41.587 42.059 -0.111 0.000 0.899 147 L HN 0.107 nan 8.230 nan 0.000 0.433 148 V N -0.279 119.551 119.914 -0.141 0.000 2.295 148 V HA -0.285 3.851 4.120 0.027 0.000 0.246 148 V C 1.893 177.910 176.094 -0.128 0.000 1.049 148 V CA 1.909 64.088 62.300 -0.203 0.000 1.024 148 V CB -0.498 31.077 31.823 -0.413 0.000 0.648 148 V HN 0.437 nan 8.190 nan 0.000 0.447 149 D N -0.338 120.042 120.400 -0.034 0.000 2.348 149 D HA -0.081 4.576 4.640 0.027 0.000 0.216 149 D C 1.857 178.140 176.300 -0.027 0.000 0.970 149 D CA 0.679 54.683 54.000 0.006 0.000 0.889 149 D CB 0.019 40.856 40.800 0.063 0.000 0.912 149 D HN 0.597 nan 8.370 nan 0.000 0.524 150 E N -0.687 119.483 120.200 -0.049 0.000 2.481 150 E HA 0.233 4.600 4.350 0.027 0.000 0.198 150 E C 1.174 177.734 176.600 -0.066 0.000 1.027 150 E CA 0.164 56.533 56.400 -0.052 0.000 0.900 150 E CB 0.763 30.431 29.700 -0.053 0.000 0.993 150 E HN 0.170 nan 8.360 nan 0.000 0.482 151 G N 1.208 109.957 108.800 -0.085 0.000 2.159 151 G HA2 -0.264 3.712 3.960 0.027 0.000 0.256 151 G HA3 -0.264 3.712 3.960 0.027 0.000 0.256 151 G C 0.809 175.659 174.900 -0.083 0.000 0.977 151 G CA 0.144 45.186 45.100 -0.097 0.000 0.652 151 G HN 0.190 nan 8.290 nan 0.000 0.531 152 L N 0.010 121.179 121.223 -0.090 0.000 2.179 152 L HA 0.375 4.732 4.340 0.027 0.000 0.208 152 L C 1.647 178.464 176.870 -0.089 0.000 1.096 152 L CA 1.864 56.647 54.840 -0.095 0.000 0.779 152 L CB -0.172 41.800 42.059 -0.145 0.000 0.922 152 L HN 0.938 nan 8.230 nan 0.000 0.443 153 V N -5.271 114.577 119.914 -0.109 0.000 2.925 153 V HA 0.485 4.622 4.120 0.027 0.000 0.311 153 V C 0.664 176.684 176.094 -0.123 0.000 1.104 153 V CA -0.899 61.343 62.300 -0.097 0.000 0.954 153 V CB 2.229 33.982 31.823 -0.116 0.000 1.022 153 V HN -0.102 nan 8.190 nan 0.000 0.427 154 K N 2.003 122.338 120.400 -0.108 0.000 2.262 154 K HA 0.559 4.895 4.320 0.027 0.000 0.200 154 K C 0.582 177.093 176.600 -0.148 0.000 1.049 154 K CA 1.354 57.545 56.287 -0.160 0.000 0.979 154 K CB 0.723 33.126 32.500 -0.162 0.000 0.773 154 K HN 1.132 nan 8.250 nan 0.000 0.474 155 A N 1.256 124.014 122.820 -0.103 0.000 2.572 155 A HA 0.693 5.030 4.320 0.027 0.000 0.295 155 A C -0.824 176.746 177.584 -0.024 0.000 1.072 155 A CA -0.899 51.104 52.037 -0.057 0.000 0.691 155 A CB 1.235 20.256 19.000 0.035 0.000 1.291 155 A HN 0.175 nan 8.150 nan 0.000 0.404 156 I N -0.980 119.590 120.570 0.000 0.000 2.740 156 I HA 0.998 5.185 4.170 0.027 0.000 0.303 156 I C 0.170 176.421 176.117 0.224 0.000 1.044 156 I CA -0.792 60.527 61.300 0.032 0.000 1.064 156 I CB 2.282 40.147 38.000 -0.225 0.000 1.249 156 I HN 0.931 nan 8.210 nan 0.000 0.433 157 G N 3.891 112.827 108.800 0.226 0.000 2.706 157 G HA2 0.702 4.678 3.960 0.027 0.000 0.307 157 G HA3 0.702 4.678 3.960 0.027 0.000 0.307 157 G C -1.322 173.601 174.900 0.038 0.000 1.307 157 G CA -0.806 44.404 45.100 0.183 0.000 0.790 157 G HN 0.987 nan 8.290 nan 0.000 0.503 158 I N -2.790 117.649 120.570 -0.219 0.000 3.042 158 I HA 0.904 5.090 4.170 0.027 0.000 0.310 158 I C -0.878 175.055 176.117 -0.306 0.000 1.117 158 I CA -1.092 59.884 61.300 -0.539 0.000 1.003 158 I CB 2.292 39.460 38.000 -1.387 0.000 1.228 158 I HN 0.647 nan 8.210 nan 0.000 0.443 159 S N 2.198 117.788 115.700 -0.183 0.000 2.546 159 S HA 0.419 4.905 4.470 0.027 0.000 0.272 159 S C -0.338 174.294 174.600 0.053 0.000 1.140 159 S CA -0.486 57.687 58.200 -0.045 0.000 0.920 159 S CB 0.854 63.987 63.200 -0.110 0.000 1.083 159 S HN 0.945 nan 8.310 nan 0.000 0.476 160 N N 1.157 119.870 118.700 0.021 0.000 2.782 160 N HA -0.150 4.607 4.740 0.027 0.000 0.251 160 N C -1.115 174.481 175.510 0.143 0.000 1.101 160 N CA 0.851 53.894 53.050 -0.012 0.000 0.764 160 N CB -1.450 36.662 38.487 -0.625 0.000 1.122 160 N HN 0.457 nan 8.380 nan 0.000 0.561 161 F N 2.071 121.981 119.950 -0.067 0.000 2.410 161 F HA 0.240 4.782 4.527 0.025 0.000 0.348 161 F C 1.467 177.265 175.800 -0.003 0.000 1.106 161 F CA -1.163 56.804 58.000 -0.055 0.000 1.163 161 F CB 0.580 39.541 39.000 -0.065 0.000 1.129 161 F HN 0.086 nan 8.300 nan 0.000 0.516 162 N N 2.113 120.866 118.700 0.088 0.000 2.327 162 N HA -0.012 4.745 4.740 0.027 0.000 0.257 162 N C 1.256 176.816 175.510 0.083 0.000 1.281 162 N CA -0.031 53.079 53.050 0.101 0.000 0.942 162 N CB -0.080 38.439 38.487 0.054 0.000 1.199 162 N HN 0.668 nan 8.380 nan 0.000 0.532 163 H N -0.437 118.608 119.070 -0.041 0.000 2.389 163 H HA 0.004 4.578 4.556 0.030 0.000 0.299 163 H C 1.388 176.591 175.328 -0.208 0.000 1.081 163 H CA 1.170 57.111 56.048 -0.178 0.000 1.345 163 H CB -0.306 29.259 29.762 -0.328 0.000 1.393 163 H HN 0.486 nan 8.280 nan 0.000 0.520 164 L N 0.522 121.319 121.223 -0.710 0.000 2.131 164 L HA -0.168 4.188 4.340 0.027 0.000 0.210 164 L C 2.880 179.614 176.870 -0.225 0.000 1.092 164 L CA 1.325 55.851 54.840 -0.523 0.000 0.759 164 L CB -0.358 41.452 42.059 -0.415 0.000 0.903 164 L HN 0.315 nan 8.230 nan 0.000 0.435 165 Q N -0.761 118.959 119.800 -0.134 0.000 2.123 165 Q HA -0.136 4.220 4.340 0.027 0.000 0.199 165 Q C 2.351 178.429 176.000 0.129 0.000 0.966 165 Q CA 1.157 56.937 55.803 -0.038 0.000 0.845 165 Q CB -0.052 28.588 28.738 -0.163 0.000 0.907 165 Q HN 0.334 nan 8.270 nan 0.000 0.439 166 V N 1.226 121.229 119.914 0.149 0.000 2.295 166 V HA -0.293 3.843 4.120 0.027 0.000 0.246 166 V C 2.159 178.308 176.094 0.092 0.000 1.049 166 V CA 2.179 64.563 62.300 0.139 0.000 1.024 166 V CB -0.576 31.388 31.823 0.235 0.000 0.648 166 V HN 0.414 nan 8.190 nan 0.000 0.447 167 E N -0.291 119.953 120.200 0.073 0.000 2.118 167 E HA -0.255 4.112 4.350 0.027 0.000 0.195 167 E C 2.246 178.845 176.600 -0.002 0.000 0.992 167 E CA 1.607 58.044 56.400 0.061 0.000 0.804 167 E CB -0.161 29.506 29.700 -0.055 0.000 0.741 167 E HN 0.567 nan 8.360 nan 0.000 0.458 168 M N 0.092 119.673 119.600 -0.030 0.000 2.080 168 M HA -0.196 4.300 4.480 0.027 0.000 0.260 168 M C 2.249 178.523 176.300 -0.043 0.000 1.068 168 M CA 1.510 56.792 55.300 -0.030 0.000 1.109 168 M CB -0.227 32.357 32.600 -0.027 0.000 1.342 168 M HN 0.204 nan 8.290 nan 0.000 0.405 169 I N -0.103 120.419 120.570 -0.081 0.000 2.353 169 I HA -0.244 3.942 4.170 0.027 0.000 0.248 169 I C 2.149 178.145 176.117 -0.201 0.000 1.119 169 I CA 0.929 62.096 61.300 -0.222 0.000 1.417 169 I CB -0.302 37.379 38.000 -0.532 0.000 1.078 169 I HN 0.270 nan 8.210 nan 0.000 0.421 170 L N 0.598 121.745 121.223 -0.128 0.000 2.131 170 L HA -0.193 4.163 4.340 0.027 0.000 0.210 170 L C 1.459 178.307 176.870 -0.037 0.000 1.092 170 L CA 1.125 55.919 54.840 -0.076 0.000 0.759 170 L CB -0.581 41.463 42.059 -0.026 0.000 0.903 170 L HN 0.335 nan 8.230 nan 0.000 0.435 171 N N -0.037 118.649 118.700 -0.024 0.000 2.322 171 N HA -0.003 4.753 4.740 0.027 0.000 0.194 171 N C 0.372 175.878 175.510 -0.007 0.000 1.126 171 N CA 0.193 53.238 53.050 -0.009 0.000 0.845 171 N CB 0.062 38.548 38.487 -0.002 0.000 0.976 171 N HN 0.234 nan 8.380 nan 0.000 0.475 172 K N 2.312 122.704 120.400 -0.014 0.000 2.472 172 K HA 0.057 4.394 4.320 0.027 0.000 0.280 172 K C -2.397 174.215 176.600 0.021 0.000 1.028 172 K CA -1.100 55.194 56.287 0.011 0.000 1.045 172 K CB 0.432 32.952 32.500 0.032 0.000 0.902 172 K HN -0.107 nan 8.250 nan 0.000 0.478 173 P HA 0.006 nan 4.420 nan 0.000 0.264 173 P C 0.106 177.420 177.300 0.023 0.000 1.193 173 P CA 0.667 63.777 63.100 0.018 0.000 0.763 173 P CB 0.701 32.410 31.700 0.016 0.000 0.810 174 G N 2.087 110.894 108.800 0.011 0.000 2.153 174 G HA2 -0.283 3.693 3.960 0.027 0.000 0.252 174 G HA3 -0.283 3.693 3.960 0.027 0.000 0.252 174 G C 0.022 174.927 174.900 0.008 0.000 0.994 174 G CA -0.282 44.820 45.100 0.004 0.000 0.698 174 G HN 0.605 nan 8.290 nan 0.000 0.521 175 L N 0.168 121.408 121.223 0.028 0.000 2.640 175 L HA 0.355 4.711 4.340 0.027 0.000 0.280 175 L C 1.491 178.356 176.870 -0.007 0.000 1.229 175 L CA 1.833 56.710 54.840 0.062 0.000 0.919 175 L CB 0.541 42.632 42.059 0.053 0.000 1.168 175 L HN 0.303 nan 8.230 nan 0.000 0.496 176 K N 3.509 123.877 120.400 -0.054 0.000 2.190 176 K HA 0.103 4.440 4.320 0.027 0.000 0.202 176 K C -0.619 175.688 176.600 -0.489 0.000 1.045 176 K CA 0.302 56.382 56.287 -0.345 0.000 0.976 176 K CB 0.291 32.474 32.500 -0.528 0.000 0.849 176 K HN 0.565 nan 8.250 nan 0.000 0.468 177 Y N 1.550 121.958 120.300 0.180 0.000 2.361 177 Y HA 0.347 4.913 4.550 0.026 0.000 0.337 177 Y C -0.611 175.501 175.900 0.355 0.000 0.965 177 Y CA -1.217 57.000 58.100 0.194 0.000 1.091 177 Y CB 1.545 40.076 38.460 0.117 0.000 1.182 177 Y HN -0.217 nan 8.280 nan 0.000 0.450 178 K N 4.065 124.670 120.400 0.342 0.000 2.319 178 K HA 0.223 4.559 4.320 0.027 0.000 0.265 178 K C -2.516 174.253 176.600 0.283 0.000 1.000 178 K CA -1.554 54.854 56.287 0.201 0.000 0.943 178 K CB 0.090 32.636 32.500 0.076 0.000 0.950 178 K HN 0.302 nan 8.250 nan 0.000 0.485 179 P HA -0.067 nan 4.420 nan 0.000 0.265 179 P C -0.475 176.862 177.300 0.060 0.000 1.193 179 P CA 0.261 63.388 63.100 0.046 0.000 0.765 179 P CB 0.924 32.420 31.700 -0.339 0.000 0.823 180 A N 3.220 126.105 122.820 0.108 0.000 1.975 180 A HA 0.156 4.492 4.320 0.027 0.000 0.215 180 A C 0.659 178.254 177.584 0.017 0.000 1.170 180 A CA 1.258 53.331 52.037 0.061 0.000 0.656 180 A CB 0.020 19.070 19.000 0.084 0.000 0.821 180 A HN 0.424 nan 8.150 nan 0.000 0.449 181 V N 0.148 120.067 119.914 0.008 0.000 2.971 181 V HA 0.388 4.524 4.120 0.027 0.000 0.309 181 V C -1.505 174.553 176.094 -0.060 0.000 1.130 181 V CA -0.971 61.321 62.300 -0.014 0.000 0.964 181 V CB 2.054 33.890 31.823 0.022 0.000 1.029 181 V HN 0.388 nan 8.190 nan 0.000 0.427 182 N N 2.827 121.492 118.700 -0.058 0.000 2.442 182 N HA 0.303 5.059 4.740 0.027 0.000 0.274 182 N C -0.803 174.696 175.510 -0.019 0.000 1.002 182 N CA -0.372 52.636 53.050 -0.070 0.000 0.910 182 N CB 1.880 40.334 38.487 -0.054 0.000 1.244 182 N HN 0.801 nan 8.380 nan 0.000 0.492 183 Q N 4.739 124.541 119.800 0.004 0.000 2.331 183 Q HA 0.486 4.842 4.340 0.027 0.000 0.257 183 Q C -0.593 175.471 176.000 0.107 0.000 0.957 183 Q CA -0.535 55.315 55.803 0.078 0.000 0.923 183 Q CB 0.499 29.305 28.738 0.113 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.283 120.282 120.570 -0.008 0.000 2.969 184 I HA 0.551 4.737 4.170 0.027 0.000 0.307 184 I C -0.704 174.951 176.117 -0.770 0.000 1.149 184 I CA -1.246 59.910 61.300 -0.240 0.000 1.008 184 I CB 2.087 40.009 38.000 -0.131 0.000 1.232 184 I HN 0.528 nan 8.210 nan 0.000 0.435 185 E N 2.400 121.866 120.200 -1.224 0.000 2.384 185 E HA 0.309 4.676 4.350 0.027 0.000 0.266 185 E C -1.481 174.814 176.600 -0.508 0.000 1.012 185 E CA -0.166 55.580 56.400 -1.090 0.000 0.901 185 E CB 1.034 30.344 29.700 -0.649 0.000 0.967 185 E HN 0.736 nan 8.360 nan 0.000 0.435 186 C N 5.382 124.476 119.300 -0.343 0.000 3.046 186 C HA 0.589 5.066 4.460 0.027 0.000 0.388 186 C C -1.787 173.113 174.990 -0.150 0.000 1.041 186 C CA -0.358 58.473 59.018 -0.312 0.000 1.241 186 C CB 0.099 27.715 27.740 -0.206 0.000 1.638 186 C HN 1.068 nan 8.230 nan 0.000 0.539 187 H N 2.259 121.392 119.070 0.105 0.000 2.887 187 H HA 0.474 5.046 4.556 0.027 0.000 0.290 187 H C -2.993 172.500 175.328 0.275 0.000 1.429 187 H CA -1.147 55.019 56.048 0.196 0.000 1.137 187 H CB -0.113 29.726 29.762 0.130 0.000 1.824 187 H HN 0.087 nan 8.280 nan 0.000 0.520 188 P HA -0.106 nan 4.420 nan 0.000 0.222 188 P C 0.302 177.871 177.300 0.447 0.000 1.147 188 P CA 1.348 64.616 63.100 0.279 0.000 0.790 188 P CB -0.007 31.693 31.700 -0.001 0.000 0.780 189 Y N -1.899 118.768 120.300 0.611 0.000 2.482 189 Y HA 0.335 4.901 4.550 0.027 0.000 0.270 189 Y C 1.019 177.149 175.900 0.385 0.000 1.152 189 Y CA -0.519 57.893 58.100 0.520 0.000 1.292 189 Y CB -0.208 38.622 38.460 0.615 0.000 1.070 189 Y HN -0.132 nan 8.280 nan 0.000 0.528 190 L N 0.396 121.761 121.223 0.237 0.000 2.457 190 L HA 0.275 4.631 4.340 0.027 0.000 0.259 190 L C 0.888 177.680 176.870 -0.130 0.000 1.377 190 L CA 0.069 54.876 54.840 -0.055 0.000 0.887 190 L CB 0.287 42.175 42.059 -0.284 0.000 1.085 190 L HN 0.071 nan 8.230 nan 0.000 0.509 191 T N -2.066 112.500 114.554 0.021 0.000 3.043 191 T HA 0.017 4.383 4.350 0.027 0.000 0.263 191 T C 0.699 175.376 174.700 -0.038 0.000 1.094 191 T CA 0.600 62.721 62.100 0.035 0.000 1.127 191 T CB -0.102 68.840 68.868 0.124 0.000 0.905 191 T HN 0.542 nan 8.240 nan 0.000 0.490 192 Q N 0.277 120.050 119.800 -0.046 0.000 2.494 192 Q HA -0.213 4.143 4.340 0.027 0.000 0.272 192 Q C 0.771 176.745 176.000 -0.043 0.000 1.145 192 Q CA 1.034 56.801 55.803 -0.060 0.000 0.943 192 Q CB -1.893 26.786 28.738 -0.099 0.000 1.338 192 Q HN 0.779 nan 8.270 nan 0.000 0.492 193 E N 0.429 120.614 120.200 -0.026 0.000 2.085 193 E HA -0.227 4.139 4.350 0.027 0.000 0.194 193 E C 2.237 178.824 176.600 -0.022 0.000 0.994 193 E CA 1.975 58.360 56.400 -0.025 0.000 0.801 193 E CB -0.099 29.594 29.700 -0.011 0.000 0.743 193 E HN 0.689 nan 8.360 nan 0.000 0.453 194 K N 1.375 121.760 120.400 -0.026 0.000 2.001 194 K HA -0.100 4.236 4.320 0.027 0.000 0.208 194 K C 2.034 178.628 176.600 -0.010 0.000 1.048 194 K CA 1.384 57.648 56.287 -0.038 0.000 0.932 194 K CB -1.092 31.359 32.500 -0.081 0.000 0.715 194 K HN 0.045 nan 8.250 nan 0.000 0.437 195 L N 0.471 121.693 121.223 -0.000 0.000 2.093 195 L HA 0.105 4.461 4.340 0.027 0.000 0.208 195 L C 2.373 179.288 176.870 0.076 0.000 1.085 195 L CA 1.320 56.197 54.840 0.061 0.000 0.755 195 L CB -0.207 41.885 42.059 0.054 0.000 0.904 195 L HN 0.452 nan 8.230 nan 0.000 0.435 196 I N -0.922 119.656 120.570 0.013 0.000 2.179 196 I HA -0.286 3.900 4.170 0.027 0.000 0.242 196 I C 2.552 178.666 176.117 -0.005 0.000 1.088 196 I CA 1.315 62.607 61.300 -0.014 0.000 1.357 196 I CB -0.444 37.522 38.000 -0.057 0.000 1.051 196 I HN 0.411 nan 8.210 nan 0.000 0.409 197 Q N 0.311 120.115 119.800 0.005 0.000 2.124 197 Q HA -0.261 4.095 4.340 0.027 0.000 0.202 197 Q C 2.189 178.205 176.000 0.026 0.000 0.977 197 Q CA 1.856 57.660 55.803 0.002 0.000 0.850 197 Q CB -0.329 28.409 28.738 0.001 0.000 0.901 197 Q HN 0.545 nan 8.270 nan 0.000 0.429 198 Y N 0.395 120.675 120.300 -0.033 0.000 2.097 198 Y HA -0.286 4.280 4.550 0.026 0.000 0.282 198 Y C 2.533 178.427 175.900 -0.011 0.000 1.152 198 Y CA 1.961 60.053 58.100 -0.012 0.000 1.136 198 Y CB -0.706 37.761 38.460 0.011 0.000 0.975 198 Y HN 0.201 nan 8.280 nan 0.000 0.498 199 C N 0.570 119.840 119.300 -0.050 0.000 2.432 199 C HA -0.214 4.262 4.460 0.027 0.000 0.277 199 C C 2.633 177.522 174.990 -0.168 0.000 1.249 199 C CA 1.482 60.419 59.018 -0.135 0.000 1.725 199 C CB -1.218 26.512 27.740 -0.017 0.000 2.028 199 C HN 0.637 nan 8.230 nan 0.000 0.477 200 Q N 0.971 120.704 119.800 -0.113 0.000 2.124 200 Q HA -0.168 4.189 4.340 0.027 0.000 0.202 200 Q C 2.360 178.286 176.000 -0.123 0.000 0.977 200 Q CA 1.928 57.670 55.803 -0.102 0.000 0.850 200 Q CB -0.333 28.359 28.738 -0.076 0.000 0.901 200 Q HN 0.857 nan 8.270 nan 0.000 0.429 201 S N 0.329 115.938 115.700 -0.153 0.000 2.442 201 S HA -0.062 4.424 4.470 0.027 0.000 0.236 201 S C 1.509 175.995 174.600 -0.189 0.000 1.007 201 S CA 0.725 58.834 58.200 -0.152 0.000 0.965 201 S CB 0.104 63.219 63.200 -0.142 0.000 0.773 201 S HN 0.116 nan 8.310 nan 0.000 0.504 202 K N 0.638 120.881 120.400 -0.262 0.000 2.374 202 K HA 0.302 4.638 4.320 0.027 0.000 0.196 202 K C 1.284 177.795 176.600 -0.148 0.000 1.023 202 K CA 0.534 56.678 56.287 -0.238 0.000 1.103 202 K CB -0.100 32.181 32.500 -0.365 0.000 0.848 202 K HN 0.560 nan 8.250 nan 0.000 0.528 203 G N 2.020 110.748 108.800 -0.121 0.000 2.143 203 G HA2 -0.260 3.717 3.960 0.027 0.000 0.248 203 G HA3 -0.260 3.717 3.960 0.027 0.000 0.248 203 G C 0.099 174.956 174.900 -0.072 0.000 0.991 203 G CA -0.031 45.021 45.100 -0.080 0.000 0.689 203 G HN 0.304 nan 8.290 nan 0.000 0.522 204 I N 0.907 121.422 120.570 -0.092 0.000 2.342 204 I HA 0.336 4.522 4.170 0.027 0.000 0.291 204 I C 0.894 176.972 176.117 -0.065 0.000 1.010 204 I CA -0.921 60.334 61.300 -0.075 0.000 1.308 204 I CB 1.536 39.479 38.000 -0.094 0.000 1.400 204 I HN -0.125 nan 8.210 nan 0.000 0.488 205 V N 7.593 127.477 119.914 -0.050 0.000 2.583 205 V HA 0.138 4.274 4.120 0.027 0.000 0.287 205 V C 0.280 176.349 176.094 -0.043 0.000 1.051 205 V CA -0.423 61.847 62.300 -0.050 0.000 1.010 205 V CB 1.573 33.366 31.823 -0.050 0.000 0.988 205 V HN 0.373 nan 8.190 nan 0.000 0.478 206 V N 4.394 124.280 119.914 -0.046 0.000 2.439 206 V HA 0.354 4.490 4.120 0.027 0.000 0.282 206 V C 0.372 176.451 176.094 -0.025 0.000 1.039 206 V CA -0.303 61.974 62.300 -0.038 0.000 0.913 206 V CB 1.796 33.588 31.823 -0.052 0.000 0.983 206 V HN 0.966 nan 8.190 nan 0.000 0.460 207 T N 4.414 118.972 114.554 0.006 0.000 2.767 207 T HA 0.599 4.965 4.350 0.027 0.000 0.284 207 T C 0.143 174.866 174.700 0.039 0.000 0.973 207 T CA -0.235 61.894 62.100 0.047 0.000 0.996 207 T CB 1.418 70.353 68.868 0.112 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.869 126.705 122.820 0.028 0.000 2.269 208 A HA 0.606 4.942 4.320 0.027 0.000 0.302 208 A C -0.357 177.306 177.584 0.132 0.000 1.266 208 A CA -0.656 51.385 52.037 0.006 0.000 0.894 208 A CB -0.281 18.704 19.000 -0.026 0.000 1.147 208 A HN 0.809 nan 8.150 nan 0.000 0.537 209 Y N 1.099 121.457 120.300 0.096 0.000 2.519 209 Y HA 0.570 5.135 4.550 0.026 0.000 0.324 209 Y C 0.555 176.574 175.900 0.198 0.000 1.214 209 Y CA -1.508 56.680 58.100 0.147 0.000 1.260 209 Y CB 0.347 38.900 38.460 0.155 0.000 1.311 209 Y HN 0.780 nan 8.280 nan 0.000 0.505 210 S N 1.366 117.408 115.700 0.571 0.000 3.559 210 S HA -0.130 4.357 4.470 0.027 0.000 0.369 210 S C -1.787 173.011 174.600 0.330 0.000 0.987 210 S CA 0.675 59.139 58.200 0.439 0.000 1.187 210 S CB -1.356 62.165 63.200 0.535 0.000 0.914 210 S HN 0.851 nan 8.310 nan 0.000 0.480 211 P HA -0.003 nan 4.420 nan 0.000 0.226 211 P C 0.926 178.328 177.300 0.169 0.000 1.153 211 P CA 0.745 63.980 63.100 0.226 0.000 0.777 211 P CB -0.011 31.789 31.700 0.166 0.000 0.794 212 L N -1.684 119.609 121.223 0.116 0.000 2.628 212 L HA 0.366 4.722 4.340 0.027 0.000 0.229 212 L C 1.419 178.294 176.870 0.009 0.000 1.137 212 L CA 0.475 55.348 54.840 0.054 0.000 0.909 212 L CB -0.838 41.251 42.059 0.050 0.000 1.137 212 L HN 0.051 nan 8.230 nan 0.000 0.470 213 G N -0.024 108.764 108.800 -0.019 0.000 2.143 213 G HA2 -0.340 3.636 3.960 0.027 0.000 0.248 213 G HA3 -0.340 3.636 3.960 0.027 0.000 0.248 213 G C 0.519 175.451 174.900 0.053 0.000 0.991 213 G CA 0.368 45.433 45.100 -0.057 0.000 0.689 213 G HN 0.325 nan 8.290 nan 0.000 0.522 214 S N -0.330 115.405 115.700 0.060 0.000 3.524 214 S HA -0.154 4.333 4.470 0.027 0.000 0.377 214 S C 0.174 174.739 174.600 -0.057 0.000 0.949 214 S CA 1.097 59.300 58.200 0.005 0.000 1.264 214 S CB -0.284 62.961 63.200 0.076 0.000 0.918 214 S HN 0.679 nan 8.310 nan 0.000 0.517 215 P HA -0.096 nan 4.420 nan 0.000 0.221 215 P C 0.811 178.041 177.300 -0.116 0.000 1.145 215 P CA 1.515 64.591 63.100 -0.039 0.000 0.795 215 P CB -0.147 31.541 31.700 -0.019 0.000 0.775 216 D N -0.360 119.920 120.400 -0.200 0.000 2.328 216 D HA -0.048 4.609 4.640 0.027 0.000 0.221 216 D C 0.738 176.771 176.300 -0.445 0.000 1.072 216 D CA -0.277 53.554 54.000 -0.281 0.000 0.850 216 D CB -0.717 39.913 40.800 -0.284 0.000 0.922 216 D HN 0.248 nan 8.370 nan 0.000 0.516 217 R N 1.073 121.269 120.500 -0.508 0.000 2.585 217 R HA 0.081 4.438 4.340 0.027 0.000 0.275 217 R C -1.673 174.191 176.300 -0.727 0.000 1.018 217 R CA -0.697 54.912 56.100 -0.818 0.000 1.072 217 R CB -0.290 29.503 30.300 -0.846 0.000 0.953 217 R HN -0.104 nan 8.270 nan 0.000 0.419 218 P HA -0.073 nan 4.420 nan 0.000 0.233 218 P C 0.131 177.391 177.300 -0.066 0.000 1.167 218 P CA 0.794 63.730 63.100 -0.273 0.000 0.770 218 P CB -0.072 31.576 31.700 -0.088 0.000 0.837 219 W N -0.931 120.417 121.300 0.080 0.000 3.239 219 W HA 0.683 5.360 4.660 0.028 0.000 0.368 219 W C 0.049 176.625 176.519 0.095 0.000 1.154 219 W CA -1.049 56.345 57.345 0.082 0.000 1.860 219 W CB -1.165 28.351 29.460 0.094 0.000 1.094 219 W HN -0.150 nan 8.180 nan 0.000 0.643 220 A N 1.866 124.705 122.820 0.032 0.000 2.531 220 A HA 0.508 4.844 4.320 0.027 0.000 0.236 220 A C 0.369 178.044 177.584 0.151 0.000 1.062 220 A CA 0.526 52.629 52.037 0.111 0.000 0.760 220 A CB -0.103 18.906 19.000 0.016 0.000 0.995 220 A HN 0.440 nan 8.150 nan 0.000 0.501 221 K N 3.203 123.717 120.400 0.190 0.000 2.281 221 K HA 0.711 5.047 4.320 0.027 0.000 0.242 221 K C -1.902 174.761 176.600 0.105 0.000 0.971 221 K CA -1.135 55.237 56.287 0.141 0.000 0.834 221 K CB 0.497 33.093 32.500 0.159 0.000 1.181 221 K HN 0.572 nan 8.250 nan 0.000 0.435 222 P HA -0.137 nan 4.420 nan 0.000 0.218 222 P C 1.192 178.507 177.300 0.024 0.000 1.149 222 P CA 1.896 65.019 63.100 0.039 0.000 0.817 222 P CB 0.140 31.856 31.700 0.026 0.000 0.785 223 E N 0.243 120.460 120.200 0.029 0.000 2.427 223 E HA -0.056 4.311 4.350 0.027 0.000 0.196 223 E C 0.663 177.235 176.600 -0.046 0.000 1.028 223 E CA 0.434 56.830 56.400 -0.006 0.000 0.864 223 E CB -0.946 28.758 29.700 0.007 0.000 0.813 223 E HN 0.316 nan 8.360 nan 0.000 0.514 224 D N 1.234 121.633 120.400 -0.002 0.000 2.382 224 D HA 0.188 4.844 4.640 0.027 0.000 0.240 224 D C -1.948 174.158 176.300 -0.324 0.000 1.146 224 D CA -1.674 52.283 54.000 -0.072 0.000 0.897 224 D CB 1.128 42.096 40.800 0.280 0.000 1.197 224 D HN 0.217 nan 8.370 nan 0.000 0.432 225 P HA 0.061 nan 4.420 nan 0.000 0.272 225 P C -0.743 176.399 177.300 -0.263 0.000 1.230 225 P CA -0.403 62.331 63.100 -0.610 0.000 0.788 225 P CB 0.798 31.859 31.700 -1.066 0.000 0.949 226 S N 1.721 117.423 115.700 0.005 0.000 2.733 226 S HA 0.261 4.747 4.470 0.027 0.000 0.307 226 S C 1.203 175.874 174.600 0.117 0.000 1.127 226 S CA -0.763 57.491 58.200 0.090 0.000 1.097 226 S CB -0.274 62.944 63.200 0.030 0.000 1.003 226 S HN 0.310 nan 8.310 nan 0.000 0.477 227 L N 4.397 125.651 121.223 0.052 0.000 2.012 227 L HA -0.110 4.247 4.340 0.027 0.000 0.210 227 L C 2.131 178.964 176.870 -0.062 0.000 1.073 227 L CA 1.500 56.251 54.840 -0.150 0.000 0.748 227 L CB -0.373 41.528 42.059 -0.263 0.000 0.891 227 L HN 0.655 nan 8.230 nan 0.000 0.431 228 L N -0.697 120.512 121.223 -0.023 0.000 2.265 228 L HA -0.180 4.176 4.340 0.027 0.000 0.215 228 L C 1.852 178.715 176.870 -0.012 0.000 1.117 228 L CA 1.089 55.920 54.840 -0.014 0.000 0.782 228 L CB -0.255 41.802 42.059 -0.003 0.000 0.914 228 L HN 0.309 nan 8.230 nan 0.000 0.441 229 E N -1.329 118.866 120.200 -0.007 0.000 2.481 229 E HA -0.018 4.348 4.350 0.027 0.000 0.198 229 E C 0.088 176.676 176.600 -0.019 0.000 1.027 229 E CA -0.268 56.125 56.400 -0.012 0.000 0.900 229 E CB 0.285 29.979 29.700 -0.010 0.000 0.993 229 E HN 0.195 nan 8.360 nan 0.000 0.482 230 D N 2.171 122.560 120.400 -0.019 0.000 2.346 230 D HA -0.007 4.649 4.640 0.027 0.000 0.260 230 D C -1.412 174.854 176.300 -0.058 0.000 1.252 230 D CA -1.998 51.979 54.000 -0.038 0.000 0.895 230 D CB 1.242 42.024 40.800 -0.030 0.000 1.097 230 D HN -0.030 nan 8.370 nan 0.000 0.489 231 P HA -0.109 nan 4.420 nan 0.000 0.222 231 P C 1.069 178.346 177.300 -0.039 0.000 1.147 231 P CA 0.757 63.832 63.100 -0.043 0.000 0.790 231 P CB 0.470 32.145 31.700 -0.041 0.000 0.780 232 R N -0.276 120.179 120.500 -0.075 0.000 2.073 232 R HA 0.038 4.395 4.340 0.027 0.000 0.229 232 R C 2.610 178.930 176.300 0.034 0.000 1.120 232 R CA 1.081 57.158 56.100 -0.038 0.000 0.967 232 R CB -0.764 29.439 30.300 -0.163 0.000 0.862 232 R HN 0.224 nan 8.270 nan 0.000 0.436 233 I N 1.230 121.802 120.570 0.003 0.000 2.226 233 I HA -0.262 3.925 4.170 0.027 0.000 0.245 233 I C 1.987 178.121 176.117 0.029 0.000 1.100 233 I CA 1.386 62.714 61.300 0.047 0.000 1.374 233 I CB -0.311 37.693 38.000 0.006 0.000 1.057 233 I HN 0.122 nan 8.210 nan 0.000 0.413 234 K N 1.193 121.596 120.400 0.005 0.000 2.103 234 K HA -0.167 4.169 4.320 0.027 0.000 0.207 234 K C 2.280 178.889 176.600 0.015 0.000 1.048 234 K CA 1.568 57.857 56.287 0.004 0.000 0.930 234 K CB -0.293 32.202 32.500 -0.009 0.000 0.716 234 K HN 0.341 nan 8.250 nan 0.000 0.444 235 A N 1.404 124.236 122.820 0.021 0.000 1.898 235 A HA -0.119 4.217 4.320 0.027 0.000 0.216 235 A C 2.112 179.723 177.584 0.045 0.000 1.181 235 A CA 1.163 53.215 52.037 0.025 0.000 0.620 235 A CB -0.498 18.517 19.000 0.025 0.000 0.819 235 A HN 0.165 nan 8.150 nan 0.000 0.442 236 I N -0.226 120.391 120.570 0.079 0.000 2.226 236 I HA -0.272 3.914 4.170 0.027 0.000 0.245 236 I C 2.979 179.206 176.117 0.184 0.000 1.100 236 I CA 0.980 62.363 61.300 0.139 0.000 1.374 236 I CB -0.360 37.727 38.000 0.144 0.000 1.057 236 I HN 0.357 nan 8.210 nan 0.000 0.413 237 A N 0.896 123.778 122.820 0.104 0.000 1.883 237 A HA -0.220 4.116 4.320 0.027 0.000 0.217 237 A C 2.562 180.165 177.584 0.032 0.000 1.186 237 A CA 2.074 54.147 52.037 0.060 0.000 0.624 237 A CB -0.950 18.057 19.000 0.011 0.000 0.822 237 A HN 0.435 nan 8.150 nan 0.000 0.444 238 A N -0.290 122.539 122.820 0.014 0.000 1.902 238 A HA -0.193 4.143 4.320 0.027 0.000 0.217 238 A C 2.164 179.733 177.584 -0.025 0.000 1.181 238 A CA 2.020 54.051 52.037 -0.010 0.000 0.623 238 A CB -0.477 18.516 19.000 -0.011 0.000 0.818 238 A HN 0.535 nan 8.150 nan 0.000 0.443 239 K N -1.019 119.361 120.400 -0.033 0.000 2.147 239 K HA -0.196 4.140 4.320 0.027 0.000 0.205 239 K C 1.195 177.669 176.600 -0.210 0.000 1.049 239 K CA 1.521 57.733 56.287 -0.125 0.000 0.936 239 K CB -0.295 32.104 32.500 -0.168 0.000 0.722 239 K HN 0.674 nan 8.250 nan 0.000 0.446 240 H N 0.722 119.775 119.070 -0.028 0.000 2.539 240 H HA 0.115 4.688 4.556 0.027 0.000 0.269 240 H C -0.094 175.149 175.328 -0.142 0.000 0.980 240 H CA 0.106 56.120 56.048 -0.056 0.000 1.152 240 H CB 0.234 29.969 29.762 -0.045 0.000 1.407 240 H HN 0.292 nan 8.280 nan 0.000 0.564 241 N N 1.728 120.405 118.700 -0.037 0.000 2.727 241 N HA -0.160 4.596 4.740 0.027 0.000 0.249 241 N C -0.417 175.011 175.510 -0.137 0.000 1.048 241 N CA 0.834 53.842 53.050 -0.070 0.000 0.714 241 N CB -0.403 38.052 38.487 -0.052 0.000 0.959 241 N HN 0.372 nan 8.380 nan 0.000 0.544 242 K N -0.129 120.165 120.400 -0.178 0.000 2.395 242 K HA 0.465 4.801 4.320 0.027 0.000 0.245 242 K C 0.748 177.264 176.600 -0.139 0.000 1.017 242 K CA -0.427 55.701 56.287 -0.265 0.000 0.852 242 K CB 1.137 33.267 32.500 -0.617 0.000 1.311 242 K HN 0.181 nan 8.250 nan 0.000 0.452 243 T N -2.162 112.327 114.554 -0.109 0.000 2.849 243 T HA 0.123 4.490 4.350 0.027 0.000 0.284 243 T C 1.211 175.893 174.700 -0.030 0.000 1.004 243 T CA -0.138 61.932 62.100 -0.049 0.000 1.021 243 T CB 0.599 69.453 68.868 -0.024 0.000 1.013 243 T HN 0.436 nan 8.240 nan 0.000 0.527 244 T N 1.478 116.025 114.554 -0.010 0.000 2.720 244 T HA -0.064 4.303 4.350 0.027 0.000 0.268 244 T C 2.400 177.111 174.700 0.018 0.000 1.037 244 T CA 1.451 63.553 62.100 0.003 0.000 1.144 244 T CB -0.866 68.000 68.868 -0.003 0.000 0.864 244 T HN 0.812 nan 8.240 nan 0.000 0.444 245 A N 1.407 124.239 122.820 0.020 0.000 1.908 245 A HA -0.202 4.135 4.320 0.027 0.000 0.218 245 A C 2.292 179.911 177.584 0.058 0.000 1.181 245 A CA 1.682 53.742 52.037 0.039 0.000 0.627 245 A CB -0.697 18.327 19.000 0.040 0.000 0.818 245 A HN 0.558 nan 8.150 nan 0.000 0.445 246 Q N -0.621 119.207 119.800 0.047 0.000 2.124 246 Q HA -0.113 4.243 4.340 0.027 0.000 0.202 246 Q C 2.130 178.244 176.000 0.190 0.000 0.977 246 Q CA 1.587 57.441 55.803 0.085 0.000 0.850 246 Q CB -0.352 28.384 28.738 -0.004 0.000 0.901 246 Q HN 0.499 nan 8.270 nan 0.000 0.429 247 V N 1.058 121.063 119.914 0.151 0.000 2.343 247 V HA -0.262 3.874 4.120 0.027 0.000 0.247 247 V C 2.128 178.305 176.094 0.138 0.000 1.051 247 V CA 1.570 63.982 62.300 0.187 0.000 1.036 247 V CB -0.454 31.429 31.823 0.101 0.000 0.654 247 V HN 0.364 nan 8.190 nan 0.000 0.451 248 L N -0.899 120.385 121.223 0.102 0.000 2.191 248 L HA -0.149 4.208 4.340 0.027 0.000 0.212 248 L C 2.215 179.179 176.870 0.156 0.000 1.103 248 L CA 1.430 56.346 54.840 0.127 0.000 0.769 248 L CB -0.390 41.719 42.059 0.083 0.000 0.908 248 L HN 0.303 nan 8.230 nan 0.000 0.438 249 I N -0.936 119.696 120.570 0.103 0.000 2.400 249 I HA -0.176 4.010 4.170 0.027 0.000 0.248 249 I C 2.686 178.790 176.117 -0.021 0.000 1.109 249 I CA 0.498 61.825 61.300 0.046 0.000 1.425 249 I CB -0.104 37.911 38.000 0.026 0.000 1.094 249 I HN 0.120 nan 8.210 nan 0.000 0.425 250 R N 1.125 121.611 120.500 -0.023 0.000 2.115 250 R HA -0.202 4.154 4.340 0.027 0.000 0.230 250 R C 2.153 178.400 176.300 -0.089 0.000 1.111 250 R CA 1.423 57.417 56.100 -0.176 0.000 0.976 250 R CB -0.817 29.274 30.300 -0.348 0.000 0.870 250 R HN 0.258 nan 8.270 nan 0.000 0.445 251 F N 2.443 122.317 119.950 -0.127 0.000 2.043 251 F HA -0.120 4.423 4.527 0.027 0.000 0.297 251 F C -1.007 174.734 175.800 -0.098 0.000 1.121 251 F CA 1.510 59.450 58.000 -0.100 0.000 1.199 251 F CB -1.213 37.759 39.000 -0.047 0.000 0.968 251 F HN 0.095 nan 8.300 nan 0.000 0.478 252 P HA -0.190 nan 4.420 nan 0.000 0.217 252 P C 2.007 179.157 177.300 -0.250 0.000 1.150 252 P CA 2.022 64.902 63.100 -0.366 0.000 0.832 252 P CB -0.380 31.198 31.700 -0.203 0.000 0.787 253 M N -0.463 119.017 119.600 -0.199 0.000 2.108 253 M HA -0.188 4.309 4.480 0.027 0.000 0.261 253 M C 2.243 178.429 176.300 -0.190 0.000 1.066 253 M CA 1.883 57.064 55.300 -0.198 0.000 1.107 253 M CB -0.914 31.525 32.600 -0.269 0.000 1.356 253 M HN -0.022 nan 8.290 nan 0.000 0.406 254 Q N -0.281 119.400 119.800 -0.198 0.000 2.472 254 Q HA -0.025 4.331 4.340 0.027 0.000 0.208 254 Q C 1.196 177.101 176.000 -0.158 0.000 0.958 254 Q CA 0.492 56.196 55.803 -0.164 0.000 0.932 254 Q CB 0.097 28.749 28.738 -0.143 0.000 1.007 254 Q HN 0.512 nan 8.270 nan 0.000 0.508 255 R N 0.589 120.964 120.500 -0.208 0.000 2.388 255 R HA 0.101 4.457 4.340 0.027 0.000 0.247 255 R C -0.142 176.067 176.300 -0.151 0.000 0.931 255 R CA -0.091 55.889 56.100 -0.198 0.000 1.082 255 R CB 0.287 30.409 30.300 -0.298 0.000 1.135 255 R HN 0.168 nan 8.270 nan 0.000 0.525 256 N N 0.598 119.219 118.700 -0.132 0.000 2.776 256 N HA -0.165 4.592 4.740 0.027 0.000 0.250 256 N C -0.706 174.743 175.510 -0.102 0.000 1.112 256 N CA 0.932 53.920 53.050 -0.104 0.000 0.733 256 N CB -1.439 36.997 38.487 -0.085 0.000 1.097 256 N HN 0.259 nan 8.380 nan 0.000 0.558 257 L N -0.047 121.104 121.223 -0.120 0.000 2.352 257 L HA 0.576 4.932 4.340 0.027 0.000 0.269 257 L C 0.979 177.806 176.870 -0.072 0.000 1.034 257 L CA -1.057 53.723 54.840 -0.100 0.000 0.806 257 L CB 1.251 43.233 42.059 -0.127 0.000 1.244 257 L HN -0.257 nan 8.230 nan 0.000 0.447 258 V N 1.788 121.682 119.914 -0.033 0.000 2.686 258 V HA 0.411 4.547 4.120 0.027 0.000 0.295 258 V C -0.044 176.071 176.094 0.035 0.000 1.057 258 V CA -0.428 61.883 62.300 0.018 0.000 1.012 258 V CB 2.024 33.882 31.823 0.057 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.892 125.837 119.914 0.051 0.000 2.841 259 V HA 0.625 4.761 4.120 0.027 0.000 0.310 259 V C -0.586 175.552 176.094 0.072 0.000 1.090 259 V CA -0.550 61.783 62.300 0.055 0.000 0.930 259 V CB 2.073 33.905 31.823 0.015 0.000 1.014 259 V HN 0.806 nan 8.190 nan 0.000 0.425 260 I N 4.046 124.677 120.570 0.102 0.000 2.956 260 I HA 0.536 4.722 4.170 0.027 0.000 0.311 260 I C -2.588 173.608 176.117 0.131 0.000 1.436 260 I CA -1.753 59.599 61.300 0.087 0.000 0.872 260 I CB 1.289 39.333 38.000 0.073 0.000 2.099 260 I HN 0.375 nan 8.210 nan 0.000 0.624 261 P HA -0.003 nan 4.420 nan 0.000 0.266 261 P C -0.603 176.763 177.300 0.111 0.000 1.195 261 P CA 0.136 63.318 63.100 0.136 0.000 0.768 261 P CB 1.156 32.942 31.700 0.145 0.000 0.838 262 K N 2.110 122.554 120.400 0.073 0.000 2.156 262 K HA 0.470 4.807 4.320 0.027 0.000 0.271 262 K C -0.895 175.702 176.600 -0.005 0.000 0.995 262 K CA -0.380 55.919 56.287 0.020 0.000 0.890 262 K CB 0.942 33.437 32.500 -0.008 0.000 1.073 262 K HN 0.490 nan 8.250 nan 0.000 0.454 263 S N 2.102 117.784 115.700 -0.031 0.000 2.550 263 S HA 0.346 4.833 4.470 0.027 0.000 0.270 263 S C -0.253 174.309 174.600 -0.063 0.000 1.145 263 S CA -0.511 57.665 58.200 -0.040 0.000 0.852 263 S CB 1.195 64.390 63.200 -0.008 0.000 1.119 263 S HN 0.422 nan 8.310 nan 0.000 0.465 264 V N 0.704 120.582 119.914 -0.060 0.000 3.427 264 V HA 0.461 4.597 4.120 0.027 0.000 0.305 264 V C 0.246 176.314 176.094 -0.044 0.000 1.412 264 V CA -0.016 62.249 62.300 -0.058 0.000 1.086 264 V CB 0.036 31.824 31.823 -0.059 0.000 0.964 264 V HN 0.687 nan 8.190 nan 0.000 0.439 265 T N 3.545 118.079 114.554 -0.033 0.000 2.733 265 T HA 0.383 4.750 4.350 0.027 0.000 0.294 265 T C -1.751 172.943 174.700 -0.010 0.000 0.956 265 T CA -0.738 61.350 62.100 -0.020 0.000 0.987 265 T CB 1.652 70.512 68.868 -0.013 0.000 0.920 265 T HN 0.186 nan 8.240 nan 0.000 0.470 266 P HA -0.166 nan 4.420 nan 0.000 0.216 266 P C 1.489 178.803 177.300 0.023 0.000 1.153 266 P CA 0.865 63.965 63.100 -0.000 0.000 0.858 266 P CB 0.312 32.010 31.700 -0.003 0.000 0.789 267 E N -0.096 120.117 120.200 0.023 0.000 2.077 267 E HA -0.228 4.139 4.350 0.027 0.000 0.193 267 E C 2.020 178.652 176.600 0.054 0.000 0.989 267 E CA 1.115 57.536 56.400 0.035 0.000 0.800 267 E CB -0.120 29.594 29.700 0.023 0.000 0.746 267 E HN 0.136 nan 8.360 nan 0.000 0.452 268 R N 0.035 120.562 120.500 0.046 0.000 2.090 268 R HA -0.016 4.341 4.340 0.027 0.000 0.228 268 R C 2.557 178.922 176.300 0.108 0.000 1.110 268 R CA 1.155 57.293 56.100 0.063 0.000 0.973 268 R CB -0.243 30.081 30.300 0.039 0.000 0.869 268 R HN 0.264 nan 8.270 nan 0.000 0.440 269 I N 0.866 121.489 120.570 0.088 0.000 2.151 269 I HA -0.336 3.850 4.170 0.027 0.000 0.243 269 I C 2.615 178.911 176.117 0.298 0.000 1.080 269 I CA 1.590 62.970 61.300 0.134 0.000 1.339 269 I CB -0.439 37.551 38.000 -0.017 0.000 1.039 269 I HN 0.213 nan 8.210 nan 0.000 0.409 270 A N 0.002 122.945 122.820 0.205 0.000 1.873 270 A HA -0.248 4.088 4.320 0.027 0.000 0.215 270 A C 2.379 180.102 177.584 0.231 0.000 1.186 270 A CA 1.784 53.957 52.037 0.226 0.000 0.616 270 A CB -0.633 18.448 19.000 0.136 0.000 0.823 270 A HN 0.496 nan 8.150 nan 0.000 0.442 271 E N 0.251 120.550 120.200 0.165 0.000 2.110 271 E HA -0.220 4.146 4.350 0.027 0.000 0.193 271 E C 1.248 177.942 176.600 0.156 0.000 0.988 271 E CA 1.350 57.829 56.400 0.132 0.000 0.804 271 E CB -0.265 29.483 29.700 0.081 0.000 0.745 271 E HN 0.523 nan 8.360 nan 0.000 0.458 272 N N 0.036 118.857 118.700 0.203 0.000 2.381 272 N HA -0.125 4.631 4.740 0.027 0.000 0.182 272 N C 1.276 176.904 175.510 0.197 0.000 1.025 272 N CA 0.578 53.750 53.050 0.203 0.000 0.888 272 N CB -0.420 38.224 38.487 0.261 0.000 0.965 272 N HN 0.195 nan 8.380 nan 0.000 0.438 273 F N 1.195 121.193 119.950 0.080 0.000 2.615 273 F HA 0.141 4.684 4.527 0.027 0.000 0.297 273 F C 0.585 176.454 175.800 0.114 0.000 1.124 273 F CA 0.411 58.396 58.000 -0.024 0.000 1.451 273 F CB 0.273 39.185 39.000 -0.148 0.000 1.103 273 F HN -0.200 nan 8.300 nan 0.000 0.569 274 K N 0.970 121.458 120.400 0.147 0.000 2.751 274 K HA 0.183 4.519 4.320 0.027 0.000 0.252 274 K C 0.328 176.985 176.600 0.096 0.000 1.277 274 K CA 0.052 56.418 56.287 0.131 0.000 1.226 274 K CB 0.151 32.730 32.500 0.131 0.000 1.658 274 K HN 0.168 nan 8.250 nan 0.000 0.303 275 V N -2.783 117.125 119.914 -0.009 0.000 3.252 275 V HA 0.230 4.366 4.120 0.027 0.000 0.320 275 V C 0.381 176.274 176.094 -0.335 0.000 1.459 275 V CA -0.232 62.027 62.300 -0.069 0.000 1.095 275 V CB -0.599 31.083 31.823 -0.235 0.000 0.997 275 V HN 0.283 nan 8.190 nan 0.000 0.469 276 F N 2.342 122.238 119.950 -0.090 0.000 2.695 276 F HA 0.354 4.897 4.527 0.027 0.000 0.303 276 F C 1.441 177.217 175.800 -0.040 0.000 1.091 276 F CA 0.259 58.186 58.000 -0.122 0.000 1.300 276 F CB 0.562 39.458 39.000 -0.173 0.000 1.071 276 F HN 0.404 nan 8.300 nan 0.000 0.578 277 D N -0.402 120.112 120.400 0.189 0.000 2.535 277 D HA 0.103 4.759 4.640 0.027 0.000 0.229 277 D C -0.083 176.371 176.300 0.257 0.000 1.238 277 D CA -0.063 54.047 54.000 0.184 0.000 0.824 277 D CB -0.548 40.350 40.800 0.164 0.000 1.045 277 D HN 0.168 nan 8.370 nan 0.000 0.500 278 F N -0.876 119.061 119.950 -0.021 0.000 2.662 278 F HA 0.747 5.290 4.527 0.027 0.000 0.312 278 F C -1.540 174.217 175.800 -0.070 0.000 1.113 278 F CA -1.146 56.839 58.000 -0.024 0.000 0.951 278 F CB 1.272 40.260 39.000 -0.020 0.000 1.344 278 F HN -0.267 nan 8.300 nan 0.000 0.462 279 E N 2.397 122.477 120.200 -0.199 0.000 2.256 279 E HA 0.451 4.817 4.350 0.027 0.000 0.268 279 E C -1.418 175.030 176.600 -0.253 0.000 0.877 279 E CA -0.844 55.366 56.400 -0.317 0.000 0.757 279 E CB 3.029 32.661 29.700 -0.112 0.000 1.183 279 E HN 0.629 nan 8.360 nan 0.000 0.418 280 L N 2.314 123.329 121.223 -0.346 0.000 2.380 280 L HA 0.157 4.513 4.340 0.027 0.000 0.273 280 L C 0.963 177.822 176.870 -0.020 0.000 1.138 280 L CA -0.243 54.489 54.840 -0.180 0.000 0.832 280 L CB 0.675 42.647 42.059 -0.145 0.000 1.124 280 L HN 0.577 nan 8.230 nan 0.000 0.454 281 S N 0.907 116.660 115.700 0.088 0.000 2.608 281 S HA 0.021 4.507 4.470 0.027 0.000 0.261 281 S C 1.229 175.850 174.600 0.034 0.000 1.314 281 S CA -0.085 58.154 58.200 0.065 0.000 0.992 281 S CB 1.429 64.682 63.200 0.088 0.000 0.935 281 S HN 0.663 nan 8.310 nan 0.000 0.564 282 S N -0.049 115.664 115.700 0.021 0.000 2.370 282 S HA -0.229 4.257 4.470 0.027 0.000 0.226 282 S C 1.970 176.579 174.600 0.016 0.000 1.033 282 S CA 1.798 60.007 58.200 0.014 0.000 1.011 282 S CB -0.787 62.417 63.200 0.007 0.000 0.852 282 S HN 0.824 nan 8.310 nan 0.000 0.457 283 Q N 0.141 119.953 119.800 0.019 0.000 2.084 283 Q HA -0.162 4.194 4.340 0.027 0.000 0.202 283 Q C 1.455 177.459 176.000 0.006 0.000 0.978 283 Q CA 1.877 57.687 55.803 0.011 0.000 0.844 283 Q CB -0.249 28.500 28.738 0.018 0.000 0.898 283 Q HN 0.515 nan 8.270 nan 0.000 0.426 284 D N 0.046 120.465 120.400 0.032 0.000 2.104 284 D HA -0.189 4.467 4.640 0.027 0.000 0.194 284 D C 1.946 178.227 176.300 -0.030 0.000 0.994 284 D CA 1.227 55.242 54.000 0.024 0.000 0.830 284 D CB -0.114 40.741 40.800 0.092 0.000 0.959 284 D HN 0.330 nan 8.370 nan 0.000 0.452 285 M N 0.448 120.059 119.600 0.019 0.000 2.086 285 M HA -0.102 4.394 4.480 0.027 0.000 0.261 285 M C 2.270 178.597 176.300 0.045 0.000 1.067 285 M CA 1.234 56.587 55.300 0.088 0.000 1.116 285 M CB -1.384 31.279 32.600 0.105 0.000 1.348 285 M HN -0.042 nan 8.290 nan 0.000 0.407 286 T N 0.459 115.012 114.554 -0.001 0.000 2.821 286 T HA -0.098 4.268 4.350 0.027 0.000 0.267 286 T C 1.823 176.451 174.700 -0.120 0.000 1.046 286 T CA 1.834 63.916 62.100 -0.030 0.000 1.139 286 T CB -0.298 68.559 68.868 -0.018 0.000 0.871 286 T HN 0.415 nan 8.240 nan 0.000 0.454 287 T N 2.421 116.876 114.554 -0.165 0.000 2.708 287 T HA 0.042 4.409 4.350 0.027 0.000 0.266 287 T C 1.979 176.242 174.700 -0.728 0.000 1.037 287 T CA 0.870 62.780 62.100 -0.316 0.000 1.146 287 T CB -0.442 68.318 68.868 -0.179 0.000 0.865 287 T HN 0.247 nan 8.240 nan 0.000 0.435 288 L N 0.405 121.265 121.223 -0.605 0.000 2.046 288 L HA -0.037 4.319 4.340 0.027 0.000 0.208 288 L C 2.440 178.971 176.870 -0.564 0.000 1.077 288 L CA 1.050 55.399 54.840 -0.818 0.000 0.747 288 L CB -0.588 40.844 42.059 -1.044 0.000 0.896 288 L HN 0.242 nan 8.230 nan 0.000 0.432 289 L N -0.419 120.681 121.223 -0.206 0.000 2.131 289 L HA -0.197 4.160 4.340 0.027 0.000 0.210 289 L C 2.744 179.589 176.870 -0.042 0.000 1.092 289 L CA 1.399 56.260 54.840 0.035 0.000 0.759 289 L CB -0.565 41.552 42.059 0.097 0.000 0.903 289 L HN 0.406 nan 8.230 nan 0.000 0.435 290 S N -1.291 114.292 115.700 -0.196 0.000 2.507 290 S HA -0.151 4.335 4.470 0.027 0.000 0.235 290 S C 1.568 176.220 174.600 0.086 0.000 0.988 290 S CA 0.470 58.619 58.200 -0.085 0.000 0.944 290 S CB -0.446 62.687 63.200 -0.112 0.000 0.762 290 S HN 0.390 nan 8.310 nan 0.000 0.526 291 Y N 2.006 122.366 120.300 0.099 0.000 2.529 291 Y HA 0.372 4.939 4.550 0.027 0.000 0.290 291 Y C 0.959 177.010 175.900 0.252 0.000 1.177 291 Y CA -1.628 56.575 58.100 0.172 0.000 1.305 291 Y CB -1.615 36.971 38.460 0.210 0.000 1.047 291 Y HN 0.333 nan 8.280 nan 0.000 0.522 292 N N 1.923 120.812 118.700 0.315 0.000 2.412 292 N HA -0.052 4.704 4.740 0.027 0.000 0.254 292 N C 0.549 176.195 175.510 0.226 0.000 1.232 292 N CA 0.359 53.578 53.050 0.280 0.000 0.880 292 N CB 0.451 39.043 38.487 0.176 0.000 1.076 292 N HN 0.305 nan 8.380 nan 0.000 0.458 293 R N 1.497 122.143 120.500 0.244 0.000 2.549 293 R HA 0.303 4.659 4.340 0.027 0.000 0.361 293 R C -0.377 176.041 176.300 0.197 0.000 0.969 293 R CA -0.580 55.616 56.100 0.160 0.000 1.158 293 R CB -0.162 30.166 30.300 0.046 0.000 1.456 293 R HN 0.465 nan 8.270 nan 0.000 0.540 294 N N 0.634 119.459 118.700 0.207 0.000 2.735 294 N HA -0.208 4.549 4.740 0.027 0.000 0.248 294 N C -1.313 174.343 175.510 0.243 0.000 1.083 294 N CA 1.047 54.197 53.050 0.166 0.000 0.703 294 N CB -1.080 37.472 38.487 0.108 0.000 1.005 294 N HN 0.413 nan 8.380 nan 0.000 0.550 295 W N 2.086 123.472 121.300 0.143 0.000 2.433 295 W HA 0.307 4.984 4.660 0.029 0.000 0.331 295 W C 0.612 177.278 176.519 0.246 0.000 1.110 295 W CA -0.750 56.706 57.345 0.185 0.000 1.450 295 W CB 0.239 29.818 29.460 0.198 0.000 1.348 295 W HN 0.004 nan 8.180 nan 0.000 0.415 296 R N 5.344 125.704 120.500 -0.233 0.000 2.215 296 R HA 0.233 4.589 4.340 0.027 0.000 0.336 296 R C 0.919 176.989 176.300 -0.383 0.000 0.996 296 R CA -0.085 55.864 56.100 -0.251 0.000 0.847 296 R CB 1.029 31.202 30.300 -0.211 0.000 1.127 296 R HN 0.534 nan 8.270 nan 0.000 0.465 297 V N 1.422 121.128 119.914 -0.346 0.000 2.871 297 V HA 0.052 4.189 4.120 0.027 0.000 0.256 297 V C 0.654 176.976 176.094 0.380 0.000 1.082 297 V CA 0.504 62.718 62.300 -0.142 0.000 1.105 297 V CB 0.141 31.864 31.823 -0.168 0.000 0.713 297 V HN 0.694 nan 8.190 nan 0.000 0.473 298 C N 1.645 121.172 119.300 0.378 0.000 2.787 298 C HA 0.856 5.333 4.460 0.027 0.000 0.265 298 C C 1.346 176.623 174.990 0.479 0.000 1.190 298 C CA 0.032 59.397 59.018 0.579 0.000 1.616 298 C CB -0.573 27.651 27.740 0.807 0.000 1.732 298 C HN 0.635 nan 8.230 nan 0.000 0.433 299 A N 2.835 125.809 122.820 0.257 0.000 2.348 299 A HA 0.368 4.704 4.320 0.027 0.000 0.224 299 A C 1.032 178.881 177.584 0.442 0.000 1.227 299 A CA -0.094 52.165 52.037 0.371 0.000 0.885 299 A CB -0.143 18.967 19.000 0.182 0.000 0.933 299 A HN 1.230 nan 8.150 nan 0.000 0.506 300 L N -0.693 120.610 121.223 0.133 0.000 3.739 300 L HA -0.198 4.158 4.340 0.027 0.000 0.442 300 L C 0.885 177.757 176.870 0.002 0.000 1.241 300 L CA 0.399 55.204 54.840 -0.058 0.000 0.819 300 L CB -2.048 39.887 42.059 -0.206 0.000 1.679 300 L HN 0.517 nan 8.230 nan 0.000 0.889 301 L N -0.491 120.669 121.223 -0.107 0.000 2.265 301 L HA -0.169 4.188 4.340 0.027 0.000 0.215 301 L C 2.192 178.956 176.870 -0.175 0.000 1.117 301 L CA 1.426 56.192 54.840 -0.123 0.000 0.782 301 L CB -0.309 41.670 42.059 -0.133 0.000 0.914 301 L HN 0.858 nan 8.230 nan 0.000 0.441 302 S N -2.018 113.574 115.700 -0.180 0.000 2.507 302 S HA -0.122 4.364 4.470 0.027 0.000 0.235 302 S C 1.303 175.817 174.600 -0.145 0.000 0.988 302 S CA 0.481 58.582 58.200 -0.165 0.000 0.944 302 S CB -0.483 62.604 63.200 -0.188 0.000 0.762 302 S HN 0.474 nan 8.310 nan 0.000 0.526 303 C N 1.092 120.302 119.300 -0.150 0.000 3.098 303 C HA 0.435 4.911 4.460 0.027 0.000 0.265 303 C C 2.149 176.956 174.990 -0.305 0.000 1.572 303 C CA -0.122 58.836 59.018 -0.101 0.000 1.788 303 C CB -1.188 26.573 27.740 0.035 0.000 2.982 303 C HN 0.696 nan 8.230 nan 0.000 0.532 304 T N 0.723 114.891 114.554 -0.643 0.000 2.929 304 T HA -0.140 4.227 4.350 0.027 0.000 0.271 304 T C 1.855 176.313 174.700 -0.403 0.000 1.085 304 T CA 2.282 63.748 62.100 -1.057 0.000 1.125 304 T CB -0.117 68.308 68.868 -0.739 0.000 0.874 304 T HN 0.628 nan 8.240 nan 0.000 0.494 305 S N 0.160 115.735 115.700 -0.209 0.000 2.650 305 S HA 0.036 4.522 4.470 0.027 0.000 0.219 305 S C 0.554 175.138 174.600 -0.027 0.000 0.960 305 S CA -0.657 57.485 58.200 -0.098 0.000 0.925 305 S CB -0.575 62.567 63.200 -0.096 0.000 0.775 305 S HN 0.661 nan 8.310 nan 0.000 0.525 306 H N 2.231 121.263 119.070 -0.063 0.000 2.481 306 H HA 0.275 4.845 4.556 0.023 0.000 0.339 306 H C 1.281 176.620 175.328 0.019 0.000 1.131 306 H CA 0.302 56.346 56.048 -0.007 0.000 1.301 306 H CB 1.541 31.326 29.762 0.038 0.000 1.476 306 H HN 0.428 nan 8.280 nan 0.000 0.529 307 K N 2.317 122.656 120.400 -0.102 0.000 2.211 307 K HA -0.081 4.256 4.320 0.027 0.000 0.203 307 K C -0.094 176.617 176.600 0.185 0.000 1.050 307 K CA 1.539 57.851 56.287 0.041 0.000 0.945 307 K CB 0.342 32.809 32.500 -0.055 0.000 0.732 307 K HN 0.364 nan 8.250 nan 0.000 0.451 308 D N 0.342 121.009 120.400 0.444 0.000 2.424 308 D HA -0.008 4.648 4.640 0.027 0.000 0.220 308 D C -0.720 175.577 176.300 -0.004 0.000 1.150 308 D CA -0.365 53.719 54.000 0.140 0.000 0.831 308 D CB -0.224 40.614 40.800 0.062 0.000 0.981 308 D HN 0.188 nan 8.370 nan 0.000 0.500 309 Y N 3.599 123.884 120.300 -0.025 0.000 2.804 309 Y HA 0.004 4.569 4.550 0.024 0.000 0.338 309 Y C -1.278 174.503 175.900 -0.199 0.000 1.252 309 Y CA -1.271 56.745 58.100 -0.139 0.000 1.576 309 Y CB 0.911 39.341 38.460 -0.049 0.000 1.223 309 Y HN -0.038 nan 8.280 nan 0.000 0.536 310 P HA -0.076 nan 4.420 nan 0.000 0.231 310 P C 0.230 177.143 177.300 -0.645 0.000 1.168 310 P CA 1.031 63.654 63.100 -0.795 0.000 0.779 310 P CB 0.169 31.361 31.700 -0.847 0.000 0.844 311 F N -1.650 117.797 119.950 -0.839 0.000 2.641 311 F HA 0.231 4.778 4.527 0.033 0.000 0.302 311 F C 2.624 178.493 175.800 0.116 0.000 1.098 311 F CA -0.633 57.200 58.000 -0.278 0.000 1.318 311 F CB -2.021 36.878 39.000 -0.170 0.000 1.035 311 F HN 0.061 nan 8.300 nan 0.000 0.551 312 H N -0.077 119.197 119.070 0.340 0.000 2.299 312 H HA 0.196 4.768 4.556 0.027 0.000 0.302 312 H C 1.506 176.940 175.328 0.177 0.000 1.078 312 H CA 1.143 57.364 56.048 0.288 0.000 1.323 312 H CB -0.927 28.988 29.762 0.254 0.000 1.381 312 H HN 0.311 nan 8.280 nan 0.000 0.498 313 E N 0.858 121.134 120.200 0.127 0.000 2.436 313 E HA 0.381 4.748 4.350 0.027 0.000 0.262 313 E C 1.413 178.089 176.600 0.127 0.000 1.063 313 E CA 0.787 57.250 56.400 0.106 0.000 0.944 313 E CB -0.715 29.029 29.700 0.073 0.000 0.950 313 E HN 1.009 nan 8.360 nan 0.000 0.444 314 E N -0.591 119.675 120.200 0.111 0.000 2.015 314 E HA 0.330 4.696 4.350 0.027 0.000 0.191 314 E C 1.077 177.722 176.600 0.074 0.000 0.991 314 E CA 1.884 58.335 56.400 0.084 0.000 0.802 314 E CB -0.517 29.215 29.700 0.053 0.000 0.759 314 E HN 1.610 nan 8.360 nan 0.000 0.447 315 F N 0.000 119.994 119.950 0.073 0.000 2.286 315 F HA 0.000 4.543 4.527 0.027 0.000 0.279 315 F CA 0.000 58.041 58.000 0.068 0.000 1.383 315 F CB 0.000 38.965 39.000 -0.058 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574