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 3lz5_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 PFH 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 55.323 55.300 0.039 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 1 A N 1.404 124.251 122.820 0.046 0.000 2.565 1 A HA 0.399 4.736 4.320 0.027 0.000 0.237 1 A C 1.061 178.682 177.584 0.063 0.000 1.053 1 A CA 0.409 52.461 52.037 0.025 0.000 0.755 1 A CB -0.159 18.843 19.000 0.004 0.000 0.980 1 A HN 1.250 nan 8.150 nan 0.000 0.506 2 S N 2.298 117.999 115.700 0.002 0.000 2.496 2 S HA 0.101 4.587 4.470 0.027 0.000 0.224 2 S C 0.757 175.381 174.600 0.041 0.000 0.996 2 S CA 0.224 58.429 58.200 0.008 0.000 0.927 2 S CB 0.035 63.124 63.200 -0.185 0.000 0.774 2 S HN 0.727 nan 8.310 nan 0.000 0.524 3 R N -0.074 120.429 120.500 0.005 0.000 2.795 3 R HA 0.648 5.004 4.340 0.027 0.000 0.275 3 R C -1.475 174.803 176.300 -0.037 0.000 0.981 3 R CA -0.710 55.375 56.100 -0.025 0.000 0.917 3 R CB 1.957 32.237 30.300 -0.034 0.000 1.202 3 R HN 0.274 nan 8.270 nan 0.000 0.469 4 I N 2.299 122.828 120.570 -0.069 0.000 2.441 4 I HA 0.253 4.439 4.170 0.027 0.000 0.295 4 I C -0.921 175.155 176.117 -0.068 0.000 0.994 4 I CA -1.271 59.990 61.300 -0.065 0.000 1.144 4 I CB 1.549 39.506 38.000 -0.071 0.000 1.314 4 I HN 0.435 nan 8.210 nan 0.000 0.445 5 L N 8.173 129.369 121.223 -0.044 0.000 2.360 5 L HA 0.370 4.727 4.340 0.027 0.000 0.276 5 L C -0.855 175.998 176.870 -0.029 0.000 1.121 5 L CA 0.361 55.183 54.840 -0.030 0.000 0.845 5 L CB 0.462 42.509 42.059 -0.020 0.000 1.143 5 L HN 0.494 nan 8.230 nan 0.000 0.452 6 L N 4.547 125.761 121.223 -0.014 0.000 2.416 6 L HA 0.333 4.690 4.340 0.027 0.000 0.262 6 L C 1.398 178.273 176.870 0.008 0.000 1.093 6 L CA -0.302 54.538 54.840 -0.001 0.000 0.801 6 L CB 0.763 42.840 42.059 0.031 0.000 1.191 6 L HN 0.781 nan 8.230 nan 0.000 0.459 7 N N 0.083 118.790 118.700 0.012 0.000 2.521 7 N HA -0.137 4.620 4.740 0.027 0.000 0.188 7 N C 0.569 176.098 175.510 0.033 0.000 1.146 7 N CA 0.279 53.340 53.050 0.019 0.000 0.893 7 N CB -0.159 38.338 38.487 0.017 0.000 0.975 7 N HN 0.675 nan 8.380 nan 0.000 0.451 8 N N 0.127 118.844 118.700 0.028 0.000 2.280 8 N HA 0.079 4.836 4.740 0.027 0.000 0.192 8 N C 1.146 176.659 175.510 0.005 0.000 1.109 8 N CA 0.629 53.685 53.050 0.012 0.000 0.855 8 N CB 0.191 38.667 38.487 -0.017 0.000 0.974 8 N HN 0.350 nan 8.380 nan 0.000 0.482 9 G N -0.949 107.859 108.800 0.012 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 0.205 175.114 174.900 0.015 0.000 0.979 9 G CA 0.252 45.357 45.100 0.008 0.000 0.641 9 G HN 0.831 nan 8.290 nan 0.000 0.530 10 A N -0.161 122.680 122.820 0.034 0.000 2.282 10 A HA 0.782 5.119 4.320 0.027 0.000 0.319 10 A C 0.274 177.899 177.584 0.068 0.000 1.121 10 A CA -0.233 51.846 52.037 0.069 0.000 0.836 10 A CB 0.783 19.854 19.000 0.117 0.000 1.146 10 A HN 0.311 nan 8.150 nan 0.000 0.494 11 K N 0.637 121.081 120.400 0.074 0.000 2.182 11 K HA 0.508 4.844 4.320 0.027 0.000 0.262 11 K C -0.927 175.635 176.600 -0.065 0.000 0.957 11 K CA -0.153 56.137 56.287 0.005 0.000 0.842 11 K CB 1.887 34.391 32.500 0.007 0.000 1.099 11 K HN 0.759 nan 8.250 nan 0.000 0.438 12 M N 4.266 123.696 119.600 -0.284 0.000 2.243 12 M HA 0.349 4.846 4.480 0.027 0.000 0.324 12 M C -2.572 173.469 176.300 -0.432 0.000 1.031 12 M CA -2.104 52.721 55.300 -0.791 0.000 0.949 12 M CB 1.794 33.837 32.600 -0.929 0.000 1.615 12 M HN 0.192 nan 8.290 nan 0.000 0.430 13 P HA 0.040 nan 4.420 nan 0.000 0.267 13 P C 0.532 177.877 177.300 0.075 0.000 1.205 13 P CA 0.066 63.156 63.100 -0.017 0.000 0.765 13 P CB 0.149 31.933 31.700 0.141 0.000 0.828 14 I N 0.892 121.520 120.570 0.096 0.000 2.928 14 I HA 0.056 4.242 4.170 0.027 0.000 0.266 14 I C 0.236 176.428 176.117 0.125 0.000 1.234 14 I CA 0.987 62.338 61.300 0.085 0.000 1.483 14 I CB -0.096 37.925 38.000 0.035 0.000 1.097 14 I HN 0.095 nan 8.210 nan 0.000 0.455 15 L N 2.102 123.443 121.223 0.196 0.000 2.333 15 L HA 0.864 5.220 4.340 0.027 0.000 0.280 15 L C -0.075 176.918 176.870 0.204 0.000 1.004 15 L CA -0.263 54.667 54.840 0.151 0.000 0.820 15 L CB 1.295 43.404 42.059 0.085 0.000 1.247 15 L HN 0.152 nan 8.230 nan 0.000 0.416 16 G N 3.631 112.442 108.800 0.018 0.000 2.658 16 G HA2 0.550 4.527 3.960 0.027 0.000 0.292 16 G HA3 0.550 4.527 3.960 0.027 0.000 0.292 16 G C -2.017 172.966 174.900 0.139 0.000 1.320 16 G CA -0.761 44.231 45.100 -0.181 0.000 0.933 16 G HN 0.601 nan 8.290 nan 0.000 0.476 17 L N 1.334 122.622 121.223 0.108 0.000 2.264 17 L HA 0.709 5.065 4.340 0.027 0.000 0.289 17 L C 0.808 177.688 176.870 0.017 0.000 1.044 17 L CA -0.237 54.609 54.840 0.011 0.000 0.807 17 L CB 0.893 42.810 42.059 -0.236 0.000 1.192 17 L HN 0.648 nan 8.230 nan 0.000 0.425 18 G N 1.922 110.754 108.800 0.052 0.000 2.503 18 G HA2 0.422 4.399 3.960 0.027 0.000 0.257 18 G HA3 0.422 4.399 3.960 0.027 0.000 0.257 18 G C 0.416 175.354 174.900 0.065 0.000 1.214 18 G CA 0.305 45.460 45.100 0.092 0.000 0.839 18 G HN 0.806 nan 8.290 nan 0.000 0.559 19 T N -2.912 111.709 114.554 0.112 0.000 3.087 19 T HA 0.054 4.421 4.350 0.027 0.000 0.283 19 T C 0.111 174.811 174.700 0.000 0.000 0.956 19 T CA -0.505 61.648 62.100 0.088 0.000 0.894 19 T CB -0.094 68.876 68.868 0.171 0.000 1.160 19 T HN 0.450 nan 8.240 nan 0.000 0.532 20 W N 3.965 124.981 121.300 -0.474 0.000 2.308 20 W HA 0.442 5.121 4.660 0.032 0.000 0.324 20 W C 0.536 176.834 176.519 -0.369 0.000 1.387 20 W CA -0.390 56.430 57.345 -0.875 0.000 1.250 20 W CB 0.046 28.853 29.460 -1.088 0.000 1.257 20 W HN 0.441 nan 8.180 nan 0.000 0.554 21 K N 2.070 122.205 120.400 -0.443 0.000 3.548 21 K HA -0.183 4.153 4.320 0.027 0.000 0.296 21 K C 0.289 176.750 176.600 -0.232 0.000 1.324 21 K CA 1.020 57.031 56.287 -0.460 0.000 0.976 21 K CB -1.877 30.161 32.500 -0.771 0.000 1.294 21 K HN 0.363 nan 8.250 nan 0.000 0.464 22 S N 2.580 118.196 115.700 -0.140 0.000 2.465 22 S HA 0.195 4.681 4.470 0.027 0.000 0.280 22 S C -2.162 172.413 174.600 -0.042 0.000 1.232 22 S CA -0.778 57.374 58.200 -0.080 0.000 1.066 22 S CB 0.536 63.711 63.200 -0.042 0.000 0.929 22 S HN 0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.103 nan 4.420 nan 0.000 0.269 23 P C -1.679 175.619 177.300 -0.003 0.000 1.209 23 P CA -1.319 61.767 63.100 -0.023 0.000 0.776 23 P CB 0.158 31.839 31.700 -0.032 0.000 0.876 24 P HA -0.141 nan 4.420 nan 0.000 0.219 24 P C 1.281 178.587 177.300 0.010 0.000 1.146 24 P CA 1.688 64.800 63.100 0.020 0.000 0.808 24 P CB -0.343 31.375 31.700 0.029 0.000 0.779 25 G N -0.654 108.148 108.800 0.003 0.000 2.920 25 G HA2 -0.117 3.859 3.960 0.027 0.000 0.208 25 G HA3 -0.117 3.859 3.960 0.027 0.000 0.208 25 G C 1.375 176.270 174.900 -0.007 0.000 1.159 25 G CA 0.193 45.292 45.100 -0.001 0.000 0.784 25 G HN 0.341 nan 8.290 nan 0.000 0.535 26 Q N -1.141 118.652 119.800 -0.012 0.000 2.322 26 Q HA 0.229 4.585 4.340 0.027 0.000 0.250 26 Q C 2.124 178.112 176.000 -0.021 0.000 0.853 26 Q CA -0.138 55.654 55.803 -0.019 0.000 0.951 26 Q CB 0.722 29.443 28.738 -0.027 0.000 1.114 26 Q HN 0.247 nan 8.270 nan 0.000 0.523 27 V N 0.610 120.516 119.914 -0.013 0.000 2.719 27 V HA -0.164 3.972 4.120 0.027 0.000 0.252 27 V C 1.760 177.846 176.094 -0.013 0.000 1.065 27 V CA 2.003 64.295 62.300 -0.013 0.000 1.086 27 V CB -0.053 31.773 31.823 0.006 0.000 0.700 27 V HN 0.380 nan 8.190 nan 0.000 0.467 28 T N 0.092 114.641 114.554 -0.008 0.000 2.708 28 T HA -0.197 4.170 4.350 0.027 0.000 0.266 28 T C 1.783 176.472 174.700 -0.019 0.000 1.037 28 T CA 1.901 63.996 62.100 -0.009 0.000 1.146 28 T CB -0.193 68.673 68.868 -0.004 0.000 0.865 28 T HN 0.560 nan 8.240 nan 0.000 0.435 29 E N 1.429 121.617 120.200 -0.020 0.000 2.110 29 E HA -0.015 4.352 4.350 0.027 0.000 0.193 29 E C 2.177 178.753 176.600 -0.039 0.000 0.988 29 E CA 1.246 57.630 56.400 -0.025 0.000 0.804 29 E CB -0.541 29.146 29.700 -0.021 0.000 0.745 29 E HN 0.430 nan 8.360 nan 0.000 0.458 30 A N -0.034 122.758 122.820 -0.047 0.000 1.877 30 A HA -0.150 4.186 4.320 0.027 0.000 0.216 30 A C 2.483 180.005 177.584 -0.103 0.000 1.186 30 A CA 1.740 53.733 52.037 -0.074 0.000 0.620 30 A CB -0.771 18.185 19.000 -0.074 0.000 0.822 30 A HN 0.204 nan 8.150 nan 0.000 0.443 31 V N 0.021 119.887 119.914 -0.079 0.000 2.427 31 V HA -0.242 3.894 4.120 0.027 0.000 0.248 31 V C 2.417 178.469 176.094 -0.070 0.000 1.051 31 V CA 2.235 64.484 62.300 -0.084 0.000 1.048 31 V CB -0.674 31.124 31.823 -0.042 0.000 0.666 31 V HN 0.534 nan 8.190 nan 0.000 0.456 32 K N -0.149 120.222 120.400 -0.048 0.000 2.032 32 K HA -0.158 4.178 4.320 0.027 0.000 0.209 32 K C 2.097 178.671 176.600 -0.043 0.000 1.048 32 K CA 1.577 57.843 56.287 -0.036 0.000 0.927 32 K CB -0.488 31.997 32.500 -0.025 0.000 0.712 32 K HN 0.313 nan 8.250 nan 0.000 0.441 33 V N 1.417 121.300 119.914 -0.052 0.000 2.343 33 V HA -0.287 3.849 4.120 0.027 0.000 0.247 33 V C 2.370 178.427 176.094 -0.063 0.000 1.051 33 V CA 2.057 64.329 62.300 -0.047 0.000 1.036 33 V CB -0.746 31.051 31.823 -0.043 0.000 0.654 33 V HN 0.393 nan 8.190 nan 0.000 0.451 34 A N -0.026 122.709 122.820 -0.142 0.000 1.883 34 A HA -0.221 4.115 4.320 0.027 0.000 0.217 34 A C 2.182 179.741 177.584 -0.042 0.000 1.186 34 A CA 2.206 54.101 52.037 -0.235 0.000 0.624 34 A CB -0.600 18.046 19.000 -0.590 0.000 0.822 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 I N -0.217 120.326 120.570 -0.045 0.000 2.226 35 I HA -0.230 3.956 4.170 0.027 0.000 0.245 35 I C 1.755 177.854 176.117 -0.030 0.000 1.100 35 I CA 1.433 62.725 61.300 -0.013 0.000 1.374 35 I CB -0.468 37.528 38.000 -0.006 0.000 1.057 35 I HN 0.247 nan 8.210 nan 0.000 0.413 36 D N 0.382 120.764 120.400 -0.029 0.000 2.178 36 D HA -0.129 4.528 4.640 0.027 0.000 0.201 36 D C 2.023 178.301 176.300 -0.037 0.000 0.980 36 D CA 1.484 55.469 54.000 -0.025 0.000 0.842 36 D CB -0.079 40.711 40.800 -0.016 0.000 0.948 36 D HN 0.372 nan 8.370 nan 0.000 0.472 37 V N -3.866 116.019 119.914 -0.048 0.000 3.647 37 V HA 0.574 4.711 4.120 0.027 0.000 0.279 37 V C 1.303 177.222 176.094 -0.293 0.000 1.314 37 V CA 0.774 63.030 62.300 -0.073 0.000 1.125 37 V CB 0.421 32.253 31.823 0.014 0.000 0.907 37 V HN 0.213 nan 8.190 nan 0.000 0.434 38 G N -1.172 107.406 108.800 -0.370 0.000 2.367 38 G HA2 -0.185 3.792 3.960 0.027 0.000 0.181 38 G HA3 -0.185 3.792 3.960 0.027 0.000 0.181 38 G C -0.245 174.236 174.900 -0.699 0.000 1.000 38 G CA -0.150 44.603 45.100 -0.577 0.000 0.693 38 G HN 0.472 nan 8.290 nan 0.000 0.480 39 Y N 1.204 121.061 120.300 -0.738 0.000 2.597 39 Y HA 0.516 5.082 4.550 0.027 0.000 0.336 39 Y C 1.729 177.599 175.900 -0.049 0.000 1.216 39 Y CA 0.208 58.142 58.100 -0.277 0.000 1.463 39 Y CB 0.642 39.029 38.460 -0.122 0.000 1.303 39 Y HN -0.006 nan 8.280 nan 0.000 0.576 40 R N 1.076 121.729 120.500 0.256 0.000 2.531 40 R HA 0.080 4.437 4.340 0.027 0.000 0.316 40 R C -0.695 175.809 176.300 0.340 0.000 0.955 40 R CA -0.059 56.179 56.100 0.230 0.000 1.120 40 R CB 0.107 30.517 30.300 0.184 0.000 1.361 40 R HN 0.793 nan 8.270 nan 0.000 0.534 41 H N 0.412 119.641 119.070 0.266 0.000 2.689 41 H HA 0.416 4.988 4.556 0.027 0.000 0.346 41 H C -1.053 174.431 175.328 0.261 0.000 1.037 41 H CA -0.667 55.553 56.048 0.287 0.000 1.234 41 H CB 1.334 31.243 29.762 0.246 0.000 1.572 41 H HN -0.192 nan 8.280 nan 0.000 0.524 42 I N 4.257 125.085 120.570 0.429 0.000 2.436 42 I HA 0.121 4.308 4.170 0.027 0.000 0.289 42 I C -0.406 175.890 176.117 0.298 0.000 1.010 42 I CA -0.573 60.864 61.300 0.230 0.000 1.098 42 I CB 1.456 39.542 38.000 0.144 0.000 1.266 42 I HN 0.729 nan 8.210 nan 0.000 0.434 43 D N 5.124 125.644 120.400 0.200 0.000 2.280 43 D HA 0.537 5.194 4.640 0.027 0.000 0.236 43 D C -0.850 175.594 176.300 0.239 0.000 1.082 43 D CA 0.118 54.263 54.000 0.242 0.000 0.834 43 D CB 0.981 41.910 40.800 0.216 0.000 1.100 43 D HN 0.519 nan 8.370 nan 0.000 0.486 44 C N 2.783 122.198 119.300 0.192 0.000 2.973 44 C HA 1.045 5.521 4.460 0.027 0.000 0.329 44 C C -0.396 174.555 174.990 -0.065 0.000 1.327 44 C CA -0.597 58.519 59.018 0.162 0.000 1.632 44 C CB 1.005 28.812 27.740 0.110 0.000 2.098 44 C HN 0.797 nan 8.230 nan 0.000 0.469 45 A N -0.800 121.857 122.820 -0.272 0.000 2.594 45 A HA 0.583 4.920 4.320 0.027 0.000 0.296 45 A C -0.057 177.372 177.584 -0.257 0.000 1.061 45 A CA -0.255 51.494 52.037 -0.480 0.000 0.689 45 A CB 0.214 18.520 19.000 -1.156 0.000 1.280 45 A HN 1.072 nan 8.150 nan 0.000 0.406 46 H N 1.409 120.384 119.070 -0.158 0.000 2.352 46 H HA -0.123 4.450 4.556 0.028 0.000 0.299 46 H C 1.609 176.811 175.328 -0.211 0.000 1.097 46 H CA 3.138 59.127 56.048 -0.097 0.000 1.311 46 H CB 0.299 30.036 29.762 -0.040 0.000 1.377 46 H HN 0.464 nan 8.280 nan 0.000 0.504 47 V N 0.208 119.811 119.914 -0.517 0.000 2.913 47 V HA -0.206 3.930 4.120 0.027 0.000 0.260 47 V C 1.257 177.189 176.094 -0.269 0.000 1.098 47 V CA 1.309 63.049 62.300 -0.933 0.000 1.121 47 V CB -0.789 30.141 31.823 -1.488 0.000 0.714 47 V HN 0.515 nan 8.190 nan 0.000 0.487 48 Y N 0.345 120.580 120.300 -0.108 0.000 2.509 48 Y HA 0.067 4.634 4.550 0.029 0.000 0.293 48 Y C 1.787 177.726 175.900 0.066 0.000 1.133 48 Y CA -0.069 58.075 58.100 0.072 0.000 1.283 48 Y CB -0.895 37.661 38.460 0.161 0.000 1.001 48 Y HN 0.478 nan 8.280 nan 0.000 0.555 49 Q N 0.078 119.952 119.800 0.124 0.000 2.503 49 Q HA -0.287 4.070 4.340 0.027 0.000 0.267 49 Q C 0.069 176.135 176.000 0.109 0.000 1.030 49 Q CA 0.988 56.849 55.803 0.097 0.000 1.041 49 Q CB -2.424 26.398 28.738 0.140 0.000 1.406 49 Q HN 0.895 nan 8.270 nan 0.000 0.524 50 N N -2.414 116.363 118.700 0.129 0.000 2.217 50 N HA 0.126 4.882 4.740 0.027 0.000 0.239 50 N C 0.526 176.097 175.510 0.102 0.000 1.330 50 N CA -0.386 52.730 53.050 0.111 0.000 0.838 50 N CB 0.505 39.062 38.487 0.116 0.000 1.287 50 N HN 0.108 nan 8.380 nan 0.000 0.498 51 E N 1.169 121.430 120.200 0.102 0.000 2.110 51 E HA -0.191 4.176 4.350 0.027 0.000 0.193 51 E C 1.209 177.848 176.600 0.064 0.000 0.988 51 E CA 0.955 57.408 56.400 0.088 0.000 0.804 51 E CB -0.057 29.700 29.700 0.096 0.000 0.745 51 E HN 0.348 nan 8.360 nan 0.000 0.458 52 N N 1.263 120.001 118.700 0.063 0.000 2.104 52 N HA -0.197 4.559 4.740 0.027 0.000 0.190 52 N C 1.464 176.995 175.510 0.034 0.000 1.024 52 N CA 1.514 54.591 53.050 0.045 0.000 0.853 52 N CB 0.069 38.584 38.487 0.047 0.000 1.008 52 N HN 0.068 nan 8.380 nan 0.000 0.424 53 E N -0.664 119.559 120.200 0.038 0.000 2.107 53 E HA -0.027 4.339 4.350 0.027 0.000 0.191 53 E C 2.078 178.693 176.600 0.025 0.000 0.982 53 E CA 0.583 57.000 56.400 0.028 0.000 0.809 53 E CB -0.198 29.519 29.700 0.030 0.000 0.756 53 E HN 0.107 nan 8.360 nan 0.000 0.459 54 V N 0.734 120.669 119.914 0.036 0.000 2.287 54 V HA -0.251 3.885 4.120 0.027 0.000 0.248 54 V C 2.280 178.384 176.094 0.017 0.000 1.053 54 V CA 2.123 64.442 62.300 0.031 0.000 1.027 54 V CB -1.152 30.704 31.823 0.054 0.000 0.646 54 V HN 0.462 nan 8.190 nan 0.000 0.447 55 G N -0.402 108.407 108.800 0.016 0.000 2.442 55 G HA2 -0.209 3.767 3.960 0.027 0.000 0.219 55 G HA3 -0.209 3.767 3.960 0.027 0.000 0.219 55 G C 1.670 176.567 174.900 -0.004 0.000 1.141 55 G CA 1.170 46.270 45.100 0.000 0.000 0.763 55 G HN 0.386 nan 8.290 nan 0.000 0.554 56 V N 1.523 121.438 119.914 0.002 0.000 2.332 56 V HA -0.195 3.942 4.120 0.027 0.000 0.248 56 V C 3.313 179.404 176.094 -0.005 0.000 1.055 56 V CA 2.150 64.449 62.300 -0.001 0.000 1.038 56 V CB -0.885 30.940 31.823 0.003 0.000 0.651 56 V HN 0.495 nan 8.190 nan 0.000 0.450 57 A N -0.142 122.675 122.820 -0.004 0.000 1.873 57 A HA -0.155 4.182 4.320 0.027 0.000 0.215 57 A C 2.176 179.753 177.584 -0.010 0.000 1.186 57 A CA 1.883 53.915 52.037 -0.009 0.000 0.616 57 A CB -0.531 18.462 19.000 -0.012 0.000 0.823 57 A HN 0.495 nan 8.150 nan 0.000 0.442 58 I N -0.672 119.892 120.570 -0.010 0.000 2.163 58 I HA -0.318 3.868 4.170 0.027 0.000 0.243 58 I C 2.796 178.902 176.117 -0.019 0.000 1.085 58 I CA 1.978 63.270 61.300 -0.014 0.000 1.347 58 I CB -0.341 37.646 38.000 -0.021 0.000 1.044 58 I HN 0.422 nan 8.210 nan 0.000 0.408 59 Q N 1.149 120.937 119.800 -0.020 0.000 2.124 59 Q HA -0.265 4.092 4.340 0.027 0.000 0.202 59 Q C 1.933 177.924 176.000 -0.014 0.000 0.977 59 Q CA 1.834 57.624 55.803 -0.021 0.000 0.850 59 Q CB -0.163 28.563 28.738 -0.019 0.000 0.901 59 Q HN 0.370 nan 8.270 nan 0.000 0.429 60 E N -0.131 120.063 120.200 -0.011 0.000 2.106 60 E HA -0.138 4.228 4.350 0.027 0.000 0.192 60 E C 1.452 178.047 176.600 -0.008 0.000 0.984 60 E CA 1.250 57.645 56.400 -0.009 0.000 0.806 60 E CB 0.015 29.710 29.700 -0.008 0.000 0.750 60 E HN 0.168 nan 8.360 nan 0.000 0.458 61 K N 0.012 120.406 120.400 -0.009 0.000 2.155 61 K HA -0.023 4.314 4.320 0.027 0.000 0.203 61 K C 2.215 178.812 176.600 -0.005 0.000 1.052 61 K CA 0.669 56.952 56.287 -0.007 0.000 0.948 61 K CB -0.286 32.211 32.500 -0.006 0.000 0.728 61 K HN 0.276 nan 8.250 nan 0.000 0.448 62 L N 0.347 121.565 121.223 -0.008 0.000 2.056 62 L HA -0.087 4.269 4.340 0.027 0.000 0.207 62 L C 2.804 179.670 176.870 -0.006 0.000 1.078 62 L CA 1.082 55.917 54.840 -0.008 0.000 0.749 62 L CB -0.362 41.687 42.059 -0.016 0.000 0.901 62 L HN 0.153 nan 8.230 nan 0.000 0.433 63 R N 0.624 121.119 120.500 -0.007 0.000 2.081 63 R HA -0.173 4.183 4.340 0.027 0.000 0.235 63 R C 1.956 178.254 176.300 -0.003 0.000 1.131 63 R CA 1.491 57.588 56.100 -0.005 0.000 0.960 63 R CB -0.060 30.237 30.300 -0.006 0.000 0.856 63 R HN 0.407 nan 8.270 nan 0.000 0.436 64 E N 0.381 120.579 120.200 -0.004 0.000 2.338 64 E HA -0.145 4.221 4.350 0.027 0.000 0.197 64 E C -0.072 176.527 176.600 -0.001 0.000 1.007 64 E CA 0.440 56.839 56.400 -0.002 0.000 0.849 64 E CB 0.174 29.872 29.700 -0.003 0.000 0.774 64 E HN 0.342 nan 8.360 nan 0.000 0.506 65 Q N -1.179 118.621 119.800 -0.000 0.000 2.494 65 Q HA -0.205 4.152 4.340 0.027 0.000 0.272 65 Q C 0.937 176.939 176.000 0.002 0.000 1.145 65 Q CA 0.239 56.042 55.803 0.002 0.000 0.943 65 Q CB -1.989 26.750 28.738 0.002 0.000 1.338 65 Q HN 0.191 nan 8.270 nan 0.000 0.492 66 V N -1.152 118.762 119.914 0.001 0.000 2.515 66 V HA -0.050 4.086 4.120 0.027 0.000 0.250 66 V C 0.934 177.031 176.094 0.004 0.000 1.058 66 V CA 1.773 64.074 62.300 0.001 0.000 1.064 66 V CB 0.546 32.368 31.823 -0.002 0.000 0.675 66 V HN 0.364 nan 8.190 nan 0.000 0.461 67 V N -1.102 118.816 119.914 0.007 0.000 3.012 67 V HA 0.708 4.845 4.120 0.027 0.000 0.307 67 V C -0.247 175.855 176.094 0.015 0.000 1.166 67 V CA -0.272 62.036 62.300 0.014 0.000 0.974 67 V CB 1.997 33.831 31.823 0.019 0.000 1.040 67 V HN 0.232 nan 8.190 nan 0.000 0.428 68 K N 2.881 123.293 120.400 0.021 0.000 2.118 68 K HA 0.554 4.890 4.320 0.027 0.000 0.264 68 K C 0.719 177.337 176.600 0.029 0.000 1.000 68 K CA 0.230 56.531 56.287 0.023 0.000 0.929 68 K CB 0.665 33.182 32.500 0.027 0.000 1.021 68 K HN 0.898 nan 8.250 nan 0.000 0.463 69 R N 0.701 121.217 120.500 0.027 0.000 2.091 69 R HA -0.139 4.217 4.340 0.027 0.000 0.238 69 R C 2.409 178.751 176.300 0.070 0.000 1.136 69 R CA 2.971 59.084 56.100 0.023 0.000 0.959 69 R CB -0.735 29.574 30.300 0.016 0.000 0.856 69 R HN 0.927 nan 8.270 nan 0.000 0.437 70 E N 0.877 121.132 120.200 0.092 0.000 2.265 70 E HA -0.163 4.204 4.350 0.027 0.000 0.196 70 E C 1.627 178.286 176.600 0.100 0.000 0.996 70 E CA 1.580 58.045 56.400 0.109 0.000 0.832 70 E CB -0.557 29.187 29.700 0.072 0.000 0.756 70 E HN 0.793 nan 8.360 nan 0.000 0.491 71 E N -0.901 119.347 120.200 0.081 0.000 2.442 71 E HA 0.219 4.586 4.350 0.027 0.000 0.195 71 E C 0.365 177.034 176.600 0.116 0.000 1.030 71 E CA -0.306 56.146 56.400 0.087 0.000 0.869 71 E CB 0.180 29.916 29.700 0.061 0.000 0.857 71 E HN 0.449 nan 8.360 nan 0.000 0.505 72 L N 0.569 121.854 121.223 0.105 0.000 2.379 72 L HA 0.357 4.714 4.340 0.027 0.000 0.269 72 L C -0.581 176.387 176.870 0.162 0.000 1.084 72 L CA -0.722 54.193 54.840 0.125 0.000 0.802 72 L CB 0.860 42.952 42.059 0.054 0.000 1.175 72 L HN -0.033 nan 8.230 nan 0.000 0.448 73 F N 3.744 123.733 119.950 0.064 0.000 2.646 73 F HA 0.467 5.011 4.527 0.027 0.000 0.364 73 F C -0.679 175.151 175.800 0.051 0.000 1.137 73 F CA -0.634 57.382 58.000 0.027 0.000 1.085 73 F CB 0.677 39.656 39.000 -0.036 0.000 1.331 73 F HN 0.069 nan 8.300 nan 0.000 0.472 74 I N 6.583 127.082 120.570 -0.119 0.000 2.354 74 I HA 0.418 4.604 4.170 0.027 0.000 0.292 74 I C -0.454 175.634 176.117 -0.049 0.000 0.989 74 I CA -0.955 60.341 61.300 -0.007 0.000 1.188 74 I CB 1.279 39.232 38.000 -0.077 0.000 1.342 74 I HN 0.117 nan 8.210 nan 0.000 0.457 75 V N 5.227 125.215 119.914 0.124 0.000 2.513 75 V HA 0.652 4.789 4.120 0.027 0.000 0.299 75 V C 0.169 176.336 176.094 0.121 0.000 1.035 75 V CA -0.322 62.061 62.300 0.138 0.000 0.889 75 V CB 1.867 33.849 31.823 0.265 0.000 0.988 75 V HN 0.909 nan 8.190 nan 0.000 0.440 76 S N 3.559 119.343 115.700 0.140 0.000 2.806 76 S HA 0.784 5.271 4.470 0.027 0.000 0.306 76 S C -1.498 173.152 174.600 0.084 0.000 1.167 76 S CA -0.817 57.463 58.200 0.133 0.000 0.847 76 S CB 2.047 65.351 63.200 0.172 0.000 1.216 76 S HN 0.724 nan 8.310 nan 0.000 0.532 77 K N 1.055 121.429 120.400 -0.043 0.000 2.501 77 K HA 0.434 4.770 4.320 0.027 0.000 0.252 77 K C -1.738 174.727 176.600 -0.225 0.000 0.934 77 K CA -0.767 55.324 56.287 -0.326 0.000 0.797 77 K CB 1.931 34.156 32.500 -0.459 0.000 1.270 77 K HN 0.431 nan 8.250 nan 0.000 0.431 78 L N 3.482 124.405 121.223 -0.499 0.000 2.369 78 L HA 0.222 4.578 4.340 0.027 0.000 0.279 78 L C -0.248 176.727 176.870 0.175 0.000 1.108 78 L CA 0.007 54.747 54.840 -0.167 0.000 0.852 78 L CB 0.200 42.065 42.059 -0.324 0.000 1.169 78 L HN 0.648 nan 8.230 nan 0.000 0.452 79 W N 5.808 127.205 121.300 0.161 0.000 2.129 79 W HA 0.096 4.779 4.660 0.039 0.000 0.349 79 W C 0.770 177.366 176.519 0.128 0.000 1.279 79 W CA -0.897 56.532 57.345 0.140 0.000 1.306 79 W CB 1.332 30.850 29.460 0.097 0.000 1.140 79 W HN 0.650 nan 8.180 nan 0.000 0.613 80 C N 1.313 119.565 119.300 -1.747 0.000 2.419 80 C HA -0.187 4.289 4.460 0.027 0.000 0.281 80 C C 2.460 176.838 174.990 -1.020 0.000 1.336 80 C CA 1.782 59.793 59.018 -1.678 0.000 1.770 80 C CB -1.783 24.241 27.740 -2.860 0.000 1.929 80 C HN 0.727 nan 8.230 nan 0.000 0.509 81 T N -3.320 110.876 114.554 -0.596 0.000 3.194 81 T HA 0.023 4.390 4.350 0.027 0.000 0.251 81 T C 0.497 174.944 174.700 -0.423 0.000 1.132 81 T CA 0.660 62.563 62.100 -0.329 0.000 1.028 81 T CB -0.550 68.230 68.868 -0.146 0.000 0.976 81 T HN 0.632 nan 8.240 nan 0.000 0.535 82 Y N -0.450 119.882 120.300 0.053 0.000 2.706 82 Y HA 0.396 4.962 4.550 0.027 0.000 0.255 82 Y C 1.551 177.542 175.900 0.151 0.000 1.163 82 Y CA -1.269 56.899 58.100 0.114 0.000 1.174 82 Y CB -0.349 38.185 38.460 0.124 0.000 1.200 82 Y HN 0.423 nan 8.280 nan 0.000 0.544 83 H N 0.079 119.159 119.070 0.016 0.000 2.563 83 H HA 0.009 4.574 4.556 0.014 0.000 0.272 83 H C 0.018 175.372 175.328 0.043 0.000 1.005 83 H CA 0.097 56.153 56.048 0.012 0.000 1.171 83 H CB 0.498 30.236 29.762 -0.041 0.000 1.351 83 H HN 0.313 nan 8.280 nan 0.000 0.602 84 E N 1.358 121.653 120.200 0.159 0.000 2.283 84 E HA 0.004 4.371 4.350 0.027 0.000 0.278 84 E C 0.971 177.624 176.600 0.088 0.000 1.027 84 E CA -0.256 56.208 56.400 0.107 0.000 0.843 84 E CB 2.062 31.818 29.700 0.093 0.000 1.062 84 E HN 0.273 nan 8.360 nan 0.000 0.401 85 K N 2.497 122.936 120.400 0.064 0.000 2.059 85 K HA -0.178 4.159 4.320 0.027 0.000 0.212 85 K C 1.489 178.117 176.600 0.046 0.000 1.050 85 K CA 1.911 58.225 56.287 0.045 0.000 0.927 85 K CB -0.340 32.180 32.500 0.035 0.000 0.714 85 K HN 0.586 nan 8.250 nan 0.000 0.447 86 G N 0.156 108.988 108.800 0.053 0.000 2.848 86 G HA2 0.011 3.988 3.960 0.027 0.000 0.208 86 G HA3 0.011 3.988 3.960 0.027 0.000 0.208 86 G C 1.163 176.105 174.900 0.070 0.000 1.152 86 G CA 0.039 45.170 45.100 0.051 0.000 0.789 86 G HN 0.246 nan 8.290 nan 0.000 0.531 87 L N -0.357 120.926 121.223 0.101 0.000 2.672 87 L HA 0.162 4.519 4.340 0.027 0.000 0.236 87 L C 2.454 179.407 176.870 0.138 0.000 1.092 87 L CA -0.079 54.853 54.840 0.154 0.000 0.887 87 L CB 0.296 42.505 42.059 0.250 0.000 1.168 87 L HN -0.007 nan 8.230 nan 0.000 0.502 88 V N 0.726 120.701 119.914 0.102 0.000 2.295 88 V HA -0.301 3.836 4.120 0.027 0.000 0.246 88 V C 2.577 178.690 176.094 0.031 0.000 1.049 88 V CA 1.970 64.320 62.300 0.082 0.000 1.024 88 V CB -0.398 31.459 31.823 0.057 0.000 0.648 88 V HN 0.415 nan 8.190 nan 0.000 0.447 89 K N 0.166 120.568 120.400 0.004 0.000 2.026 89 K HA -0.157 4.180 4.320 0.027 0.000 0.208 89 K C 2.154 178.716 176.600 -0.063 0.000 1.048 89 K CA 1.696 57.959 56.287 -0.040 0.000 0.929 89 K CB -0.619 31.861 32.500 -0.033 0.000 0.713 89 K HN 0.498 nan 8.250 nan 0.000 0.439 90 G N 0.199 108.977 108.800 -0.037 0.000 2.432 90 G HA2 -0.230 3.747 3.960 0.027 0.000 0.219 90 G HA3 -0.230 3.747 3.960 0.027 0.000 0.219 90 G C 1.522 176.341 174.900 -0.134 0.000 1.135 90 G CA 0.863 45.929 45.100 -0.056 0.000 0.767 90 G HN 0.438 nan 8.290 nan 0.000 0.550 91 A N -0.023 122.687 122.820 -0.184 0.000 1.877 91 A HA -0.117 4.219 4.320 0.027 0.000 0.216 91 A C 2.588 180.016 177.584 -0.259 0.000 1.186 91 A CA 1.792 53.589 52.037 -0.399 0.000 0.620 91 A CB -1.223 17.469 19.000 -0.514 0.000 0.822 91 A HN 0.498 nan 8.150 nan 0.000 0.443 92 C N -0.532 118.656 119.300 -0.186 0.000 2.429 92 C HA -0.125 4.352 4.460 0.027 0.000 0.277 92 C C 2.797 177.606 174.990 -0.302 0.000 1.262 92 C CA 1.591 60.376 59.018 -0.389 0.000 1.733 92 C CB -1.465 25.974 27.740 -0.502 0.000 2.010 92 C HN 0.687 nan 8.230 nan 0.000 0.483 93 Q N 0.225 119.903 119.800 -0.204 0.000 2.124 93 Q HA -0.210 4.146 4.340 0.027 0.000 0.202 93 Q C 2.190 178.113 176.000 -0.127 0.000 0.977 93 Q CA 1.790 57.504 55.803 -0.150 0.000 0.850 93 Q CB -0.184 28.492 28.738 -0.104 0.000 0.901 93 Q HN 0.577 nan 8.270 nan 0.000 0.429 94 K N 0.502 120.817 120.400 -0.142 0.000 2.057 94 K HA -0.106 4.231 4.320 0.027 0.000 0.207 94 K C 1.930 178.482 176.600 -0.080 0.000 1.049 94 K CA 1.861 58.083 56.287 -0.109 0.000 0.931 94 K CB -0.602 31.800 32.500 -0.163 0.000 0.714 94 K HN 0.009 nan 8.250 nan 0.000 0.440 95 T N 1.288 115.772 114.554 -0.117 0.000 2.708 95 T HA -0.064 4.302 4.350 0.027 0.000 0.266 95 T C 1.686 176.338 174.700 -0.079 0.000 1.037 95 T CA 1.550 63.616 62.100 -0.057 0.000 1.146 95 T CB -0.219 68.618 68.868 -0.053 0.000 0.865 95 T HN 0.137 nan 8.240 nan 0.000 0.435 96 L N 0.673 121.816 121.223 -0.135 0.000 2.042 96 L HA -0.126 4.231 4.340 0.027 0.000 0.210 96 L C 2.844 179.664 176.870 -0.083 0.000 1.076 96 L CA 1.141 55.904 54.840 -0.127 0.000 0.749 96 L CB -0.527 41.445 42.059 -0.146 0.000 0.893 96 L HN 0.235 nan 8.230 nan 0.000 0.432 97 S N -0.606 115.055 115.700 -0.065 0.000 2.383 97 S HA -0.161 4.326 4.470 0.027 0.000 0.227 97 S C 1.510 176.098 174.600 -0.020 0.000 1.026 97 S CA 1.177 59.353 58.200 -0.039 0.000 0.981 97 S CB -0.255 62.927 63.200 -0.030 0.000 0.818 97 S HN 0.425 nan 8.310 nan 0.000 0.472 98 D N 1.633 122.031 120.400 -0.004 0.000 2.117 98 D HA -0.007 4.649 4.640 0.027 0.000 0.197 98 D C 1.612 177.916 176.300 0.005 0.000 0.987 98 D CA 0.813 54.824 54.000 0.019 0.000 0.829 98 D CB -0.282 40.553 40.800 0.057 0.000 0.961 98 D HN 0.312 nan 8.370 nan 0.000 0.460 99 L N -0.340 120.874 121.223 -0.014 0.000 2.552 99 L HA 0.007 4.364 4.340 0.027 0.000 0.227 99 L C 0.231 177.073 176.870 -0.046 0.000 1.146 99 L CA 0.056 54.880 54.840 -0.026 0.000 0.858 99 L CB -0.051 41.982 42.059 -0.043 0.000 0.969 99 L HN -0.083 nan 8.230 nan 0.000 0.451 100 K N 0.364 120.736 120.400 -0.046 0.000 3.167 100 K HA -0.135 4.202 4.320 0.027 0.000 0.272 100 K C -0.843 175.710 176.600 -0.079 0.000 1.137 100 K CA 0.687 56.944 56.287 -0.050 0.000 0.800 100 K CB -1.749 30.729 32.500 -0.036 0.000 1.253 100 K HN 0.218 nan 8.250 nan 0.000 0.497 101 L N -0.772 120.386 121.223 -0.107 0.000 2.319 101 L HA 0.424 4.780 4.340 0.027 0.000 0.267 101 L C 0.997 177.785 176.870 -0.137 0.000 1.011 101 L CA -1.022 53.719 54.840 -0.166 0.000 0.818 101 L CB 1.558 43.471 42.059 -0.243 0.000 1.316 101 L HN -0.053 nan 8.230 nan 0.000 0.432 102 D N -0.254 120.063 120.400 -0.139 0.000 2.327 102 D HA 0.051 4.708 4.640 0.027 0.000 0.205 102 D C -0.567 175.745 176.300 0.020 0.000 0.989 102 D CA 1.120 55.099 54.000 -0.035 0.000 0.873 102 D CB 0.529 41.355 40.800 0.044 0.000 0.955 102 D HN 0.423 nan 8.370 nan 0.000 0.515 103 Y N -1.426 118.805 120.300 -0.116 0.000 2.609 103 Y HA 0.551 5.116 4.550 0.026 0.000 0.336 103 Y C -1.515 174.285 175.900 -0.166 0.000 1.129 103 Y CA -1.374 56.637 58.100 -0.148 0.000 1.040 103 Y CB 0.699 39.075 38.460 -0.141 0.000 1.310 103 Y HN -0.359 nan 8.280 nan 0.000 0.460 104 L N 2.823 123.992 121.223 -0.090 0.000 2.334 104 L HA 0.362 4.719 4.340 0.027 0.000 0.275 104 L C 0.442 177.277 176.870 -0.058 0.000 1.036 104 L CA -0.618 54.126 54.840 -0.160 0.000 0.807 104 L CB 1.342 43.305 42.059 -0.160 0.000 1.231 104 L HN 0.830 nan 8.230 nan 0.000 0.438 105 D N 1.410 121.651 120.400 -0.266 0.000 2.183 105 D HA -0.004 4.652 4.640 0.027 0.000 0.203 105 D C -0.019 176.027 176.300 -0.424 0.000 0.969 105 D CA 1.412 55.109 54.000 -0.506 0.000 0.842 105 D CB 0.587 40.558 40.800 -1.381 0.000 0.957 105 D HN 0.089 nan 8.370 nan 0.000 0.484 106 L N -0.241 120.835 121.223 -0.246 0.000 2.526 106 L HA 0.325 4.681 4.340 0.027 0.000 0.263 106 L C -2.091 174.839 176.870 0.100 0.000 0.943 106 L CA -0.891 53.939 54.840 -0.016 0.000 0.859 106 L CB 2.157 44.296 42.059 0.133 0.000 1.313 106 L HN -0.233 nan 8.230 nan 0.000 0.406 107 Y N 5.041 125.302 120.300 -0.065 0.000 2.361 107 Y HA 0.745 5.310 4.550 0.026 0.000 0.337 107 Y C -1.483 174.388 175.900 -0.048 0.000 0.965 107 Y CA -1.034 57.025 58.100 -0.070 0.000 1.091 107 Y CB 1.533 39.934 38.460 -0.098 0.000 1.182 107 Y HN 0.581 nan 8.280 nan 0.000 0.450 108 L N 6.585 127.636 121.223 -0.287 0.000 2.334 108 L HA 0.529 4.885 4.340 0.027 0.000 0.276 108 L C -0.340 176.314 176.870 -0.359 0.000 1.014 108 L CA -1.082 53.613 54.840 -0.242 0.000 0.815 108 L CB 1.963 43.916 42.059 -0.178 0.000 1.268 108 L HN 0.528 nan 8.230 nan 0.000 0.428 109 I N 1.855 122.311 120.570 -0.190 0.000 2.494 109 I HA -0.070 4.116 4.170 0.027 0.000 0.289 109 I C 1.333 177.465 176.117 0.024 0.000 1.106 109 I CA 0.222 61.465 61.300 -0.094 0.000 1.369 109 I CB 0.348 38.371 38.000 0.038 0.000 1.410 109 I HN 0.719 nan 8.210 nan 0.000 0.523 110 H N 5.819 124.851 119.070 -0.063 0.000 2.353 110 H HA -0.070 4.502 4.556 0.026 0.000 0.300 110 H C -0.280 174.901 175.328 -0.245 0.000 1.090 110 H CA 1.228 57.230 56.048 -0.076 0.000 1.327 110 H CB 0.425 30.261 29.762 0.124 0.000 1.383 110 H HN 0.538 nan 8.280 nan 0.000 0.508 111 W N -1.042 120.312 121.300 0.091 0.000 3.033 111 W HA 0.285 4.958 4.660 0.022 0.000 0.336 111 W C -2.120 174.363 176.519 -0.060 0.000 1.173 111 W CA -2.421 54.894 57.345 -0.050 0.000 1.185 111 W CB 1.325 30.575 29.460 -0.349 0.000 1.425 111 W HN -0.129 nan 8.180 nan 0.000 0.536 112 P HA 0.074 nan 4.420 nan 0.000 0.254 112 P C -0.507 176.643 177.300 -0.250 0.000 1.631 112 P CA 0.499 63.318 63.100 -0.468 0.000 0.861 112 P CB 0.114 31.107 31.700 -1.178 0.000 1.663 113 V N -0.254 119.514 119.914 -0.244 0.000 2.567 113 V HA 0.560 4.697 4.120 0.027 0.000 0.298 113 V C 0.526 176.029 176.094 -0.985 0.000 1.047 113 V CA -0.765 61.149 62.300 -0.643 0.000 0.880 113 V CB 2.084 33.482 31.823 -0.707 0.000 1.009 113 V HN 0.162 nan 8.190 nan 0.000 0.429 114 G N 3.606 112.028 108.800 -0.630 0.000 2.367 114 G HA2 0.713 4.690 3.960 0.027 0.000 0.314 114 G HA3 0.713 4.690 3.960 0.027 0.000 0.314 114 G C -1.185 173.643 174.900 -0.120 0.000 1.130 114 G CA -0.178 44.495 45.100 -0.710 0.000 0.864 114 G HN 0.285 nan 8.290 nan 0.000 0.486 115 F N -0.005 119.739 119.950 -0.344 0.000 2.556 115 F HA 0.519 5.058 4.527 0.020 0.000 0.327 115 F C 0.685 176.407 175.800 -0.130 0.000 1.059 115 F CA -2.083 55.806 58.000 -0.186 0.000 0.953 115 F CB 1.859 40.715 39.000 -0.240 0.000 1.227 115 F HN 0.347 nan 8.300 nan 0.000 0.478 116 K N 4.023 124.500 120.400 0.129 0.000 2.511 116 K HA 0.071 4.408 4.320 0.027 0.000 0.280 116 K C -2.452 174.168 176.600 0.033 0.000 1.008 116 K CA -0.988 55.331 56.287 0.053 0.000 1.050 116 K CB 0.218 32.736 32.500 0.031 0.000 0.889 116 K HN 0.224 nan 8.250 nan 0.000 0.484 117 P HA 0.262 nan 4.420 nan 0.000 0.274 117 P C -0.223 177.069 177.300 -0.012 0.000 1.231 117 P CA -0.150 62.922 63.100 -0.046 0.000 0.790 117 P CB 1.344 33.022 31.700 -0.037 0.000 0.951 118 G N -0.011 108.777 108.800 -0.020 0.000 2.356 118 G HA2 0.023 3.999 3.960 0.027 0.000 0.288 118 G HA3 0.023 3.999 3.960 0.027 0.000 0.288 118 G C 0.381 175.300 174.900 0.032 0.000 1.302 118 G CA -0.453 44.657 45.100 0.016 0.000 0.887 118 G HN 0.164 nan 8.290 nan 0.000 0.521 119 K N -0.355 120.060 120.400 0.025 0.000 2.148 119 K HA 0.145 4.481 4.320 0.027 0.000 0.204 119 K C 0.890 177.446 176.600 -0.072 0.000 1.050 119 K CA 1.525 57.810 56.287 -0.004 0.000 0.942 119 K CB -0.219 32.270 32.500 -0.019 0.000 0.724 119 K HN 0.509 nan 8.250 nan 0.000 0.446 120 E N 0.186 120.380 120.200 -0.009 0.000 2.257 120 E HA 0.196 4.562 4.350 0.027 0.000 0.278 120 E C 0.445 177.169 176.600 0.207 0.000 1.049 120 E CA -0.399 56.017 56.400 0.027 0.000 0.876 120 E CB 0.212 29.950 29.700 0.065 0.000 1.035 120 E HN 0.062 nan 8.360 nan 0.000 0.419 121 F N 2.015 122.082 119.950 0.194 0.000 2.325 121 F HA 0.044 4.586 4.527 0.024 0.000 0.299 121 F C 0.644 176.605 175.800 0.268 0.000 1.090 121 F CA 0.522 58.667 58.000 0.243 0.000 1.392 121 F CB -0.091 38.896 39.000 -0.022 0.000 1.053 121 F HN 0.335 nan 8.300 nan 0.000 0.521 122 F N 1.561 121.765 119.950 0.423 0.000 2.660 122 F HA 0.339 4.885 4.527 0.032 0.000 0.352 122 F C -2.367 173.434 175.800 0.002 0.000 1.257 122 F CA -2.833 55.270 58.000 0.171 0.000 1.200 122 F CB 0.388 39.454 39.000 0.111 0.000 1.473 122 F HN -0.283 nan 8.300 nan 0.000 0.561 123 P HA 0.158 nan 4.420 nan 0.000 0.271 123 P C -0.646 176.629 177.300 -0.042 0.000 1.226 123 P CA 0.254 63.369 63.100 0.025 0.000 0.765 123 P CB 1.426 33.138 31.700 0.021 0.000 0.835 124 L N 2.916 124.127 121.223 -0.020 0.000 2.342 124 L HA 0.403 4.759 4.340 0.027 0.000 0.271 124 L C 0.906 177.753 176.870 -0.039 0.000 1.008 124 L CA -1.071 53.743 54.840 -0.043 0.000 0.818 124 L CB 1.489 43.530 42.059 -0.030 0.000 1.296 124 L HN 0.355 nan 8.230 nan 0.000 0.427 125 D N 0.280 120.651 120.400 -0.049 0.000 2.433 125 D HA 0.213 4.869 4.640 0.027 0.000 0.255 125 D C 0.863 177.143 176.300 -0.033 0.000 1.226 125 D CA 0.000 53.977 54.000 -0.039 0.000 1.015 125 D CB 0.609 41.383 40.800 -0.044 0.000 1.091 125 D HN 0.607 nan 8.370 nan 0.000 0.527 126 E N -0.775 119.409 120.200 -0.028 0.000 2.418 126 E HA -0.038 4.328 4.350 0.027 0.000 0.197 126 E C 1.625 178.210 176.600 -0.026 0.000 1.026 126 E CA 0.977 57.363 56.400 -0.023 0.000 0.862 126 E CB -0.608 29.081 29.700 -0.019 0.000 0.799 126 E HN 0.381 nan 8.360 nan 0.000 0.518 127 S N -1.276 114.405 115.700 -0.033 0.000 2.540 127 S HA 0.438 4.924 4.470 0.027 0.000 0.218 127 S C 1.664 176.237 174.600 -0.044 0.000 0.977 127 S CA 0.383 58.561 58.200 -0.036 0.000 0.918 127 S CB 0.640 63.818 63.200 -0.036 0.000 0.806 127 S HN 1.206 nan 8.310 nan 0.000 0.496 128 G N 2.313 111.084 108.800 -0.048 0.000 2.157 128 G HA2 -0.207 3.770 3.960 0.027 0.000 0.239 128 G HA3 -0.207 3.770 3.960 0.027 0.000 0.239 128 G C -0.276 174.578 174.900 -0.077 0.000 0.982 128 G CA -0.571 44.494 45.100 -0.058 0.000 0.650 128 G HN 0.461 nan 8.290 nan 0.000 0.527 129 N N 0.324 118.976 118.700 -0.079 0.000 2.529 129 N HA 0.405 5.162 4.740 0.027 0.000 0.278 129 N C 0.474 175.914 175.510 -0.117 0.000 1.146 129 N CA -0.158 52.833 53.050 -0.098 0.000 0.980 129 N CB 2.007 40.442 38.487 -0.087 0.000 1.124 129 N HN 0.076 nan 8.380 nan 0.000 0.458 130 V N 1.873 121.689 119.914 -0.162 0.000 2.614 130 V HA 0.042 4.178 4.120 0.027 0.000 0.291 130 V C 0.570 176.537 176.094 -0.212 0.000 1.049 130 V CA -0.601 61.542 62.300 -0.261 0.000 1.038 130 V CB 1.281 32.801 31.823 -0.505 0.000 0.980 130 V HN 0.311 nan 8.190 nan 0.000 0.481 131 V N 8.403 128.210 119.914 -0.179 0.000 2.415 131 V HA 0.171 4.308 4.120 0.027 0.000 0.267 131 V C -1.990 174.084 176.094 -0.034 0.000 1.042 131 V CA -1.261 60.986 62.300 -0.090 0.000 1.000 131 V CB 0.659 32.449 31.823 -0.056 0.000 1.015 131 V HN 0.786 nan 8.190 nan 0.000 0.478 132 P HA 0.160 nan 4.420 nan 0.000 0.274 132 P C -0.221 177.114 177.300 0.058 0.000 1.246 132 P CA -0.109 63.031 63.100 0.067 0.000 0.795 132 P CB 0.636 32.216 31.700 -0.201 0.000 1.006 133 S N 0.396 116.159 115.700 0.105 0.000 2.585 133 S HA 0.175 4.662 4.470 0.027 0.000 0.277 133 S C 0.695 175.316 174.600 0.036 0.000 1.241 133 S CA -0.503 57.731 58.200 0.056 0.000 1.041 133 S CB 0.028 63.258 63.200 0.051 0.000 0.987 133 S HN 0.462 nan 8.310 nan 0.000 0.512 134 D N 2.111 122.524 120.400 0.020 0.000 2.363 134 D HA 0.018 4.675 4.640 0.027 0.000 0.226 134 D C 0.196 176.521 176.300 0.041 0.000 1.020 134 D CA 0.174 54.182 54.000 0.013 0.000 0.892 134 D CB -0.541 40.261 40.800 0.003 0.000 0.900 134 D HN 0.328 nan 8.370 nan 0.000 0.531 135 T N 1.524 116.118 114.554 0.067 0.000 2.794 135 T HA 0.265 4.632 4.350 0.027 0.000 0.296 135 T C 0.258 175.027 174.700 0.115 0.000 0.949 135 T CA -0.763 61.391 62.100 0.089 0.000 1.101 135 T CB 0.698 69.632 68.868 0.111 0.000 0.905 135 T HN 0.365 nan 8.240 nan 0.000 0.516 136 N N 2.807 121.565 118.700 0.097 0.000 2.447 136 N HA 0.244 5.000 4.740 0.027 0.000 0.271 136 N C 1.297 176.879 175.510 0.120 0.000 1.226 136 N CA -1.212 51.897 53.050 0.098 0.000 0.980 136 N CB 0.351 38.877 38.487 0.065 0.000 1.206 136 N HN 0.625 nan 8.380 nan 0.000 0.558 137 I N -2.698 117.936 120.570 0.107 0.000 2.493 137 I HA -0.105 4.082 4.170 0.027 0.000 0.254 137 I C 1.329 177.557 176.117 0.185 0.000 1.160 137 I CA 0.990 62.377 61.300 0.145 0.000 1.445 137 I CB -0.357 37.716 38.000 0.121 0.000 1.086 137 I HN 0.347 nan 8.210 nan 0.000 0.433 138 L N 1.004 122.313 121.223 0.143 0.000 2.072 138 L HA -0.114 4.243 4.340 0.027 0.000 0.205 138 L C 2.243 179.219 176.870 0.178 0.000 1.079 138 L CA 1.238 56.177 54.840 0.165 0.000 0.752 138 L CB -0.806 41.315 42.059 0.103 0.000 0.906 138 L HN 0.225 nan 8.230 nan 0.000 0.436 139 D N -0.420 120.054 120.400 0.123 0.000 2.144 139 D HA -0.126 4.531 4.640 0.027 0.000 0.200 139 D C 2.187 178.540 176.300 0.089 0.000 0.978 139 D CA 1.457 55.514 54.000 0.095 0.000 0.833 139 D CB -0.137 40.707 40.800 0.073 0.000 0.961 139 D HN 0.235 nan 8.370 nan 0.000 0.470 140 T N 0.268 114.879 114.554 0.095 0.000 2.746 140 T HA -0.167 4.199 4.350 0.027 0.000 0.267 140 T C 1.665 176.403 174.700 0.064 0.000 1.039 140 T CA 0.678 62.796 62.100 0.031 0.000 1.142 140 T CB -0.293 68.518 68.868 -0.094 0.000 0.866 140 T HN 0.369 nan 8.240 nan 0.000 0.444 141 W N 1.944 123.233 121.300 -0.017 0.000 2.338 141 W HA -0.166 4.504 4.660 0.017 0.000 0.304 141 W C 2.567 179.093 176.519 0.012 0.000 1.212 141 W CA 1.213 58.555 57.345 -0.005 0.000 1.264 141 W CB -0.410 29.058 29.460 0.014 0.000 1.142 141 W HN 0.309 nan 8.180 nan 0.000 0.512 142 A N 0.869 123.716 122.820 0.046 0.000 1.940 142 A HA -0.149 4.187 4.320 0.027 0.000 0.219 142 A C 2.118 179.637 177.584 -0.109 0.000 1.176 142 A CA 2.706 54.718 52.037 -0.041 0.000 0.631 142 A CB -1.274 17.744 19.000 0.030 0.000 0.814 142 A HN 0.323 nan 8.150 nan 0.000 0.446 143 A N -0.910 121.860 122.820 -0.083 0.000 1.930 143 A HA -0.093 4.243 4.320 0.027 0.000 0.217 143 A C 2.173 179.674 177.584 -0.139 0.000 1.175 143 A CA 1.836 53.827 52.037 -0.078 0.000 0.627 143 A CB -0.461 18.520 19.000 -0.032 0.000 0.815 143 A HN 0.444 nan 8.150 nan 0.000 0.443 144 M N -0.286 119.159 119.600 -0.258 0.000 2.117 144 M HA -0.158 4.339 4.480 0.027 0.000 0.262 144 M C 1.876 177.949 176.300 -0.378 0.000 1.065 144 M CA 1.552 56.636 55.300 -0.359 0.000 1.114 144 M CB -1.512 30.701 32.600 -0.646 0.000 1.361 144 M HN 0.534 nan 8.290 nan 0.000 0.408 145 E N 0.198 120.130 120.200 -0.446 0.000 2.118 145 E HA -0.200 4.166 4.350 0.027 0.000 0.195 145 E C 1.909 178.489 176.600 -0.033 0.000 0.992 145 E CA 1.086 57.385 56.400 -0.168 0.000 0.804 145 E CB -0.136 29.492 29.700 -0.121 0.000 0.741 145 E HN 0.596 nan 8.360 nan 0.000 0.458 146 E N 0.618 120.773 120.200 -0.074 0.000 2.110 146 E HA -0.179 4.187 4.350 0.027 0.000 0.193 146 E C 2.181 178.748 176.600 -0.055 0.000 0.988 146 E CA 0.704 57.081 56.400 -0.039 0.000 0.804 146 E CB -0.095 29.580 29.700 -0.041 0.000 0.745 146 E HN 0.292 nan 8.360 nan 0.000 0.458 147 L N 0.532 121.703 121.223 -0.088 0.000 2.083 147 L HA -0.178 4.178 4.340 0.027 0.000 0.209 147 L C 2.472 179.270 176.870 -0.119 0.000 1.083 147 L CA 0.654 55.432 54.840 -0.103 0.000 0.752 147 L CB -0.495 41.497 42.059 -0.111 0.000 0.899 147 L HN 0.043 nan 8.230 nan 0.000 0.433 148 V N -0.259 119.569 119.914 -0.144 0.000 2.295 148 V HA -0.288 3.848 4.120 0.027 0.000 0.246 148 V C 1.915 177.931 176.094 -0.131 0.000 1.049 148 V CA 1.936 64.112 62.300 -0.206 0.000 1.024 148 V CB -0.501 31.069 31.823 -0.422 0.000 0.648 148 V HN 0.438 nan 8.190 nan 0.000 0.447 149 D N -0.337 120.042 120.400 -0.034 0.000 2.348 149 D HA -0.089 4.567 4.640 0.027 0.000 0.216 149 D C 1.885 178.168 176.300 -0.028 0.000 0.970 149 D CA 0.713 54.715 54.000 0.005 0.000 0.889 149 D CB -0.004 40.833 40.800 0.062 0.000 0.912 149 D HN 0.596 nan 8.370 nan 0.000 0.524 150 E N -0.684 119.486 120.200 -0.050 0.000 2.474 150 E HA 0.227 4.593 4.350 0.027 0.000 0.195 150 E C 1.184 177.744 176.600 -0.067 0.000 1.039 150 E CA 0.184 56.552 56.400 -0.053 0.000 0.881 150 E CB 0.726 30.394 29.700 -0.054 0.000 0.970 150 E HN 0.180 nan 8.360 nan 0.000 0.486 151 G N 1.164 109.912 108.800 -0.086 0.000 2.159 151 G HA2 -0.284 3.693 3.960 0.027 0.000 0.256 151 G HA3 -0.284 3.693 3.960 0.027 0.000 0.256 151 G C 0.796 175.645 174.900 -0.084 0.000 0.977 151 G CA 0.255 45.296 45.100 -0.098 0.000 0.652 151 G HN 0.185 nan 8.290 nan 0.000 0.531 152 L N -0.030 121.138 121.223 -0.092 0.000 2.240 152 L HA 0.390 4.747 4.340 0.027 0.000 0.211 152 L C 1.584 178.398 176.870 -0.093 0.000 1.106 152 L CA 1.964 56.746 54.840 -0.096 0.000 0.793 152 L CB 0.116 42.087 42.059 -0.147 0.000 0.927 152 L HN 0.864 nan 8.230 nan 0.000 0.446 153 V N -5.320 114.526 119.914 -0.113 0.000 2.925 153 V HA 0.422 4.559 4.120 0.027 0.000 0.311 153 V C 0.394 176.412 176.094 -0.127 0.000 1.104 153 V CA -0.916 61.324 62.300 -0.101 0.000 0.954 153 V CB 2.069 33.819 31.823 -0.121 0.000 1.022 153 V HN 0.035 nan 8.190 nan 0.000 0.427 154 K N 1.835 122.167 120.400 -0.113 0.000 2.356 154 K HA 0.668 5.004 4.320 0.027 0.000 0.195 154 K C 0.490 177.000 176.600 -0.151 0.000 1.037 154 K CA 1.010 57.197 56.287 -0.166 0.000 1.014 154 K CB 1.014 33.409 32.500 -0.175 0.000 0.815 154 K HN 1.037 nan 8.250 nan 0.000 0.507 155 A N 1.381 124.137 122.820 -0.107 0.000 2.572 155 A HA 0.630 4.966 4.320 0.027 0.000 0.295 155 A C -1.125 176.442 177.584 -0.028 0.000 1.072 155 A CA -0.927 51.074 52.037 -0.061 0.000 0.691 155 A CB 1.101 20.119 19.000 0.030 0.000 1.291 155 A HN 0.217 nan 8.150 nan 0.000 0.404 156 I N -0.940 119.628 120.570 -0.004 0.000 2.740 156 I HA 0.999 5.186 4.170 0.027 0.000 0.303 156 I C 0.178 176.426 176.117 0.219 0.000 1.044 156 I CA -0.797 60.518 61.300 0.024 0.000 1.064 156 I CB 2.278 40.138 38.000 -0.234 0.000 1.249 156 I HN 0.941 nan 8.210 nan 0.000 0.433 157 G N 3.866 112.799 108.800 0.221 0.000 2.706 157 G HA2 0.707 4.683 3.960 0.027 0.000 0.307 157 G HA3 0.707 4.683 3.960 0.027 0.000 0.307 157 G C -1.321 173.599 174.900 0.032 0.000 1.307 157 G CA -0.803 44.404 45.100 0.179 0.000 0.790 157 G HN 0.985 nan 8.290 nan 0.000 0.503 158 I N -2.792 117.644 120.570 -0.223 0.000 3.042 158 I HA 0.902 5.089 4.170 0.027 0.000 0.310 158 I C -0.895 175.033 176.117 -0.315 0.000 1.117 158 I CA -1.087 59.883 61.300 -0.549 0.000 1.003 158 I CB 2.282 39.453 38.000 -1.382 0.000 1.228 158 I HN 0.648 nan 8.210 nan 0.000 0.443 159 S N 2.186 117.767 115.700 -0.199 0.000 2.546 159 S HA 0.418 4.905 4.470 0.027 0.000 0.272 159 S C -0.319 174.305 174.600 0.040 0.000 1.140 159 S CA -0.487 57.679 58.200 -0.058 0.000 0.920 159 S CB 0.871 63.997 63.200 -0.123 0.000 1.083 159 S HN 0.942 nan 8.310 nan 0.000 0.476 160 N N 1.168 119.873 118.700 0.008 0.000 2.741 160 N HA -0.151 4.606 4.740 0.027 0.000 0.250 160 N C -1.108 174.481 175.510 0.133 0.000 1.115 160 N CA 0.864 53.897 53.050 -0.028 0.000 0.724 160 N CB -1.427 36.663 38.487 -0.662 0.000 1.090 160 N HN 0.457 nan 8.380 nan 0.000 0.558 161 F N 2.028 121.935 119.950 -0.072 0.000 2.410 161 F HA 0.236 4.779 4.527 0.025 0.000 0.348 161 F C 1.477 177.279 175.800 0.004 0.000 1.106 161 F CA -1.165 56.803 58.000 -0.054 0.000 1.163 161 F CB 0.573 39.534 39.000 -0.065 0.000 1.129 161 F HN 0.088 nan 8.300 nan 0.000 0.516 162 N N 1.294 120.053 118.700 0.098 0.000 2.327 162 N HA 0.039 4.795 4.740 0.027 0.000 0.257 162 N C 0.921 176.489 175.510 0.096 0.000 1.281 162 N CA 0.023 53.142 53.050 0.114 0.000 0.942 162 N CB -0.090 38.442 38.487 0.075 0.000 1.199 162 N HN 0.715 nan 8.380 nan 0.000 0.532 163 H N -1.411 117.643 119.070 -0.026 0.000 2.428 163 H HA 0.110 4.685 4.556 0.030 0.000 0.296 163 H C 1.423 176.640 175.328 -0.184 0.000 1.062 163 H CA 1.090 57.047 56.048 -0.151 0.000 1.350 163 H CB -0.138 29.416 29.762 -0.347 0.000 1.403 163 H HN 0.386 nan 8.280 nan 0.000 0.533 164 L N 0.295 121.085 121.223 -0.722 0.000 2.141 164 L HA -0.144 4.213 4.340 0.027 0.000 0.209 164 L C 2.547 179.288 176.870 -0.214 0.000 1.094 164 L CA 1.361 55.893 54.840 -0.514 0.000 0.763 164 L CB -0.419 41.385 42.059 -0.425 0.000 0.908 164 L HN 0.455 nan 8.230 nan 0.000 0.437 165 Q N -0.690 119.033 119.800 -0.129 0.000 2.123 165 Q HA -0.138 4.219 4.340 0.027 0.000 0.199 165 Q C 2.365 178.445 176.000 0.133 0.000 0.966 165 Q CA 1.183 56.966 55.803 -0.034 0.000 0.845 165 Q CB -0.074 28.566 28.738 -0.163 0.000 0.907 165 Q HN 0.331 nan 8.270 nan 0.000 0.439 166 V N 1.261 121.270 119.914 0.159 0.000 2.287 166 V HA -0.300 3.836 4.120 0.027 0.000 0.248 166 V C 2.166 178.322 176.094 0.103 0.000 1.053 166 V CA 2.189 64.579 62.300 0.151 0.000 1.027 166 V CB -0.602 31.372 31.823 0.251 0.000 0.646 166 V HN 0.416 nan 8.190 nan 0.000 0.447 167 E N -0.267 119.994 120.200 0.101 0.000 2.085 167 E HA -0.268 4.098 4.350 0.027 0.000 0.194 167 E C 2.238 178.842 176.600 0.007 0.000 0.994 167 E CA 1.783 58.230 56.400 0.079 0.000 0.801 167 E CB -0.159 29.519 29.700 -0.036 0.000 0.743 167 E HN 0.585 nan 8.360 nan 0.000 0.453 168 M N 0.223 119.810 119.600 -0.022 0.000 2.117 168 M HA -0.193 4.304 4.480 0.027 0.000 0.262 168 M C 2.196 178.471 176.300 -0.042 0.000 1.065 168 M CA 1.099 56.383 55.300 -0.027 0.000 1.114 168 M CB -0.216 32.368 32.600 -0.025 0.000 1.361 168 M HN 0.200 nan 8.290 nan 0.000 0.408 169 I N 0.528 121.051 120.570 -0.080 0.000 2.179 169 I HA -0.238 3.949 4.170 0.027 0.000 0.242 169 I C 2.360 178.355 176.117 -0.202 0.000 1.088 169 I CA 1.651 62.810 61.300 -0.235 0.000 1.357 169 I CB -1.203 36.498 38.000 -0.498 0.000 1.051 169 I HN 0.361 nan 8.210 nan 0.000 0.409 170 L N 0.654 121.799 121.223 -0.130 0.000 2.127 170 L HA -0.204 4.152 4.340 0.027 0.000 0.211 170 L C 1.557 178.404 176.870 -0.038 0.000 1.089 170 L CA 1.186 55.979 54.840 -0.078 0.000 0.757 170 L CB -0.595 41.447 42.059 -0.029 0.000 0.899 170 L HN 0.311 nan 8.230 nan 0.000 0.434 171 N N -0.033 118.653 118.700 -0.024 0.000 2.322 171 N HA -0.008 4.748 4.740 0.027 0.000 0.194 171 N C 0.386 175.892 175.510 -0.007 0.000 1.126 171 N CA 0.201 53.246 53.050 -0.008 0.000 0.845 171 N CB 0.056 38.543 38.487 -0.000 0.000 0.976 171 N HN 0.239 nan 8.380 nan 0.000 0.475 172 K N 2.357 122.749 120.400 -0.014 0.000 2.472 172 K HA 0.056 4.392 4.320 0.027 0.000 0.280 172 K C -2.394 174.218 176.600 0.020 0.000 1.028 172 K CA -1.099 55.195 56.287 0.011 0.000 1.045 172 K CB 0.429 32.948 32.500 0.030 0.000 0.902 172 K HN -0.110 nan 8.250 nan 0.000 0.478 173 P HA 0.004 nan 4.420 nan 0.000 0.264 173 P C 0.149 177.463 177.300 0.023 0.000 1.193 173 P CA 0.695 63.805 63.100 0.017 0.000 0.763 173 P CB 0.699 32.408 31.700 0.016 0.000 0.810 174 G N 2.056 110.863 108.800 0.011 0.000 2.148 174 G HA2 -0.281 3.695 3.960 0.027 0.000 0.254 174 G HA3 -0.281 3.695 3.960 0.027 0.000 0.254 174 G C 0.017 174.922 174.900 0.008 0.000 0.981 174 G CA -0.272 44.831 45.100 0.004 0.000 0.670 174 G HN 0.611 nan 8.290 nan 0.000 0.528 175 L N 0.304 121.544 121.223 0.028 0.000 2.640 175 L HA 0.348 4.704 4.340 0.027 0.000 0.280 175 L C 1.493 178.359 176.870 -0.007 0.000 1.229 175 L CA 1.884 56.761 54.840 0.062 0.000 0.919 175 L CB 0.524 42.615 42.059 0.053 0.000 1.168 175 L HN 0.307 nan 8.230 nan 0.000 0.496 176 K N 3.508 123.875 120.400 -0.054 0.000 2.240 176 K HA 0.105 4.441 4.320 0.027 0.000 0.202 176 K C -0.611 175.695 176.600 -0.489 0.000 1.053 176 K CA 0.293 56.371 56.287 -0.349 0.000 0.973 176 K CB 0.290 32.471 32.500 -0.532 0.000 0.924 176 K HN 0.566 nan 8.250 nan 0.000 0.477 177 Y N 1.544 121.952 120.300 0.180 0.000 2.361 177 Y HA 0.346 4.912 4.550 0.026 0.000 0.337 177 Y C -0.609 175.501 175.900 0.351 0.000 0.965 177 Y CA -1.201 57.014 58.100 0.193 0.000 1.091 177 Y CB 1.557 40.086 38.460 0.115 0.000 1.182 177 Y HN -0.217 nan 8.280 nan 0.000 0.450 178 K N 4.529 125.135 120.400 0.342 0.000 2.319 178 K HA 0.209 4.545 4.320 0.027 0.000 0.265 178 K C -2.433 174.334 176.600 0.279 0.000 1.000 178 K CA -1.571 54.837 56.287 0.201 0.000 0.943 178 K CB 0.110 32.655 32.500 0.076 0.000 0.950 178 K HN 0.322 nan 8.250 nan 0.000 0.485 179 P HA -0.057 nan 4.420 nan 0.000 0.268 179 P C -0.498 176.839 177.300 0.061 0.000 1.204 179 P CA 0.225 63.360 63.100 0.059 0.000 0.768 179 P CB 1.033 32.531 31.700 -0.338 0.000 0.842 180 A N 3.380 126.264 122.820 0.107 0.000 1.975 180 A HA 0.186 4.523 4.320 0.027 0.000 0.215 180 A C 0.764 178.358 177.584 0.017 0.000 1.170 180 A CA 1.125 53.197 52.037 0.059 0.000 0.656 180 A CB 0.048 19.097 19.000 0.082 0.000 0.821 180 A HN 0.435 nan 8.150 nan 0.000 0.449 181 V N 0.170 120.088 119.914 0.006 0.000 2.971 181 V HA 0.379 4.515 4.120 0.027 0.000 0.309 181 V C -1.515 174.542 176.094 -0.060 0.000 1.130 181 V CA -0.981 61.310 62.300 -0.015 0.000 0.964 181 V CB 2.059 33.894 31.823 0.021 0.000 1.029 181 V HN 0.384 nan 8.190 nan 0.000 0.427 182 N N 2.845 121.509 118.700 -0.060 0.000 2.442 182 N HA 0.309 5.065 4.740 0.027 0.000 0.274 182 N C -0.792 174.707 175.510 -0.019 0.000 1.002 182 N CA -0.367 52.640 53.050 -0.071 0.000 0.910 182 N CB 1.877 40.331 38.487 -0.055 0.000 1.244 182 N HN 0.803 nan 8.380 nan 0.000 0.492 183 Q N 4.714 124.516 119.800 0.003 0.000 2.331 183 Q HA 0.490 4.846 4.340 0.027 0.000 0.257 183 Q C -0.611 175.456 176.000 0.112 0.000 0.957 183 Q CA -0.546 55.305 55.803 0.080 0.000 0.923 183 Q CB 0.498 29.302 28.738 0.111 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.298 120.275 120.570 0.005 0.000 2.969 184 I HA 0.548 4.735 4.170 0.027 0.000 0.307 184 I C -0.706 174.951 176.117 -0.766 0.000 1.149 184 I CA -1.243 59.918 61.300 -0.231 0.000 1.008 184 I CB 2.090 40.013 38.000 -0.128 0.000 1.232 184 I HN 0.526 nan 8.210 nan 0.000 0.435 185 E N 2.434 121.889 120.200 -1.243 0.000 2.376 185 E HA 0.302 4.669 4.350 0.027 0.000 0.266 185 E C -1.486 174.804 176.600 -0.516 0.000 1.009 185 E CA -0.152 55.578 56.400 -1.116 0.000 0.902 185 E CB 1.015 30.308 29.700 -0.679 0.000 0.972 185 E HN 0.733 nan 8.360 nan 0.000 0.439 186 C N 5.414 124.509 119.300 -0.342 0.000 3.046 186 C HA 0.587 5.064 4.460 0.027 0.000 0.388 186 C C -1.774 173.139 174.990 -0.128 0.000 1.041 186 C CA -0.364 58.473 59.018 -0.301 0.000 1.241 186 C CB 0.090 27.710 27.740 -0.199 0.000 1.638 186 C HN 1.066 nan 8.230 nan 0.000 0.539 187 H N 2.264 121.408 119.070 0.122 0.000 2.887 187 H HA 0.473 5.045 4.556 0.027 0.000 0.290 187 H C -2.989 172.510 175.328 0.284 0.000 1.429 187 H CA -1.161 55.015 56.048 0.213 0.000 1.137 187 H CB -0.092 29.768 29.762 0.162 0.000 1.824 187 H HN 0.082 nan 8.280 nan 0.000 0.520 188 P HA -0.100 nan 4.420 nan 0.000 0.225 188 P C 0.258 177.822 177.300 0.441 0.000 1.148 188 P CA 1.321 64.588 63.100 0.279 0.000 0.779 188 P CB 0.003 31.701 31.700 -0.003 0.000 0.780 189 Y N -1.899 118.770 120.300 0.615 0.000 2.466 189 Y HA 0.351 4.917 4.550 0.027 0.000 0.272 189 Y C 0.979 177.113 175.900 0.390 0.000 1.169 189 Y CA -0.565 57.840 58.100 0.507 0.000 1.285 189 Y CB -0.155 38.630 38.460 0.543 0.000 1.078 189 Y HN -0.137 nan 8.280 nan 0.000 0.523 190 L N 0.368 121.739 121.223 0.246 0.000 2.457 190 L HA 0.273 4.629 4.340 0.027 0.000 0.259 190 L C 0.873 177.668 176.870 -0.125 0.000 1.377 190 L CA 0.082 54.892 54.840 -0.049 0.000 0.887 190 L CB 0.270 42.160 42.059 -0.282 0.000 1.085 190 L HN 0.067 nan 8.230 nan 0.000 0.509 191 T N -2.076 112.493 114.554 0.025 0.000 3.043 191 T HA 0.024 4.390 4.350 0.027 0.000 0.263 191 T C 0.684 175.363 174.700 -0.035 0.000 1.094 191 T CA 0.618 62.741 62.100 0.039 0.000 1.127 191 T CB -0.100 68.844 68.868 0.126 0.000 0.905 191 T HN 0.542 nan 8.240 nan 0.000 0.490 192 Q N -0.121 119.653 119.800 -0.044 0.000 2.502 192 Q HA -0.213 4.143 4.340 0.027 0.000 0.273 192 Q C 0.584 176.560 176.000 -0.041 0.000 1.127 192 Q CA 1.017 56.786 55.803 -0.058 0.000 0.952 192 Q CB -1.918 26.762 28.738 -0.097 0.000 1.333 192 Q HN 0.677 nan 8.270 nan 0.000 0.494 193 E N 0.647 120.832 120.200 -0.024 0.000 2.085 193 E HA -0.195 4.171 4.350 0.027 0.000 0.194 193 E C 2.321 178.908 176.600 -0.021 0.000 0.994 193 E CA 2.447 58.833 56.400 -0.023 0.000 0.801 193 E CB -0.059 29.635 29.700 -0.010 0.000 0.743 193 E HN 0.677 nan 8.360 nan 0.000 0.453 194 K N 0.661 121.046 120.400 -0.025 0.000 2.001 194 K HA -0.036 4.301 4.320 0.027 0.000 0.208 194 K C 2.004 178.598 176.600 -0.010 0.000 1.048 194 K CA 1.456 57.720 56.287 -0.038 0.000 0.932 194 K CB -1.163 31.289 32.500 -0.080 0.000 0.715 194 K HN 0.117 nan 8.250 nan 0.000 0.437 195 L N 0.483 121.707 121.223 0.001 0.000 2.093 195 L HA 0.104 4.460 4.340 0.027 0.000 0.208 195 L C 2.377 179.293 176.870 0.077 0.000 1.085 195 L CA 1.338 56.216 54.840 0.063 0.000 0.755 195 L CB -0.218 41.876 42.059 0.058 0.000 0.904 195 L HN 0.448 nan 8.230 nan 0.000 0.435 196 I N -0.800 119.779 120.570 0.014 0.000 2.179 196 I HA -0.319 3.868 4.170 0.027 0.000 0.242 196 I C 2.537 178.651 176.117 -0.005 0.000 1.088 196 I CA 1.405 62.697 61.300 -0.013 0.000 1.357 196 I CB -0.305 37.662 38.000 -0.055 0.000 1.051 196 I HN 0.375 nan 8.210 nan 0.000 0.409 197 Q N 0.605 120.408 119.800 0.006 0.000 2.061 197 Q HA -0.291 4.065 4.340 0.027 0.000 0.204 197 Q C 2.126 178.143 176.000 0.028 0.000 0.984 197 Q CA 2.073 57.879 55.803 0.006 0.000 0.846 197 Q CB -0.727 28.016 28.738 0.009 0.000 0.902 197 Q HN 0.557 nan 8.270 nan 0.000 0.421 198 Y N -0.285 119.995 120.300 -0.035 0.000 2.097 198 Y HA -0.289 4.277 4.550 0.026 0.000 0.282 198 Y C 2.322 178.214 175.900 -0.012 0.000 1.152 198 Y CA 1.902 59.993 58.100 -0.015 0.000 1.136 198 Y CB -0.770 37.693 38.460 0.005 0.000 0.975 198 Y HN 0.291 nan 8.280 nan 0.000 0.498 199 C N 0.535 119.797 119.300 -0.063 0.000 2.432 199 C HA -0.214 4.263 4.460 0.027 0.000 0.277 199 C C 2.639 177.526 174.990 -0.171 0.000 1.249 199 C CA 1.476 60.405 59.018 -0.147 0.000 1.725 199 C CB -1.215 26.509 27.740 -0.027 0.000 2.028 199 C HN 0.635 nan 8.230 nan 0.000 0.477 200 Q N 0.961 120.693 119.800 -0.113 0.000 2.124 200 Q HA -0.172 4.185 4.340 0.027 0.000 0.202 200 Q C 2.359 178.287 176.000 -0.121 0.000 0.977 200 Q CA 1.936 57.678 55.803 -0.101 0.000 0.850 200 Q CB -0.348 28.345 28.738 -0.075 0.000 0.901 200 Q HN 0.854 nan 8.270 nan 0.000 0.429 201 S N 0.338 115.949 115.700 -0.147 0.000 2.442 201 S HA -0.066 4.421 4.470 0.027 0.000 0.236 201 S C 1.519 176.011 174.600 -0.181 0.000 1.007 201 S CA 0.735 58.848 58.200 -0.144 0.000 0.965 201 S CB 0.103 63.224 63.200 -0.130 0.000 0.773 201 S HN 0.116 nan 8.310 nan 0.000 0.504 202 K N 0.608 120.854 120.400 -0.256 0.000 2.374 202 K HA 0.299 4.635 4.320 0.027 0.000 0.196 202 K C 1.301 177.813 176.600 -0.147 0.000 1.023 202 K CA 0.549 56.695 56.287 -0.234 0.000 1.103 202 K CB -0.071 32.215 32.500 -0.357 0.000 0.848 202 K HN 0.569 nan 8.250 nan 0.000 0.528 203 G N 1.937 110.664 108.800 -0.120 0.000 2.143 203 G HA2 -0.255 3.721 3.960 0.027 0.000 0.249 203 G HA3 -0.255 3.721 3.960 0.027 0.000 0.249 203 G C 0.109 174.965 174.900 -0.072 0.000 0.981 203 G CA -0.072 44.979 45.100 -0.080 0.000 0.665 203 G HN 0.296 nan 8.290 nan 0.000 0.528 204 I N 1.032 121.546 120.570 -0.094 0.000 2.342 204 I HA 0.349 4.535 4.170 0.027 0.000 0.291 204 I C 0.895 176.972 176.117 -0.066 0.000 1.010 204 I CA -0.928 60.325 61.300 -0.077 0.000 1.308 204 I CB 1.548 39.489 38.000 -0.098 0.000 1.400 204 I HN -0.124 nan 8.210 nan 0.000 0.488 205 V N 7.571 127.455 119.914 -0.050 0.000 2.583 205 V HA 0.142 4.279 4.120 0.027 0.000 0.287 205 V C 0.278 176.347 176.094 -0.042 0.000 1.051 205 V CA -0.418 61.853 62.300 -0.049 0.000 1.010 205 V CB 1.575 33.368 31.823 -0.048 0.000 0.988 205 V HN 0.374 nan 8.190 nan 0.000 0.478 206 V N 4.348 124.235 119.914 -0.045 0.000 2.427 206 V HA 0.367 4.503 4.120 0.027 0.000 0.286 206 V C 0.355 176.436 176.094 -0.022 0.000 1.034 206 V CA -0.309 61.969 62.300 -0.036 0.000 0.893 206 V CB 1.858 33.651 31.823 -0.050 0.000 0.982 206 V HN 0.967 nan 8.190 nan 0.000 0.452 207 T N 4.370 118.931 114.554 0.010 0.000 2.771 207 T HA 0.603 4.969 4.350 0.027 0.000 0.281 207 T C 0.123 174.851 174.700 0.047 0.000 0.982 207 T CA -0.237 61.894 62.100 0.052 0.000 0.978 207 T CB 1.423 70.361 68.868 0.117 0.000 0.930 207 T HN 0.874 nan 8.240 nan 0.000 0.447 208 A N 3.857 126.698 122.820 0.035 0.000 2.269 208 A HA 0.615 4.951 4.320 0.027 0.000 0.302 208 A C -0.357 177.313 177.584 0.143 0.000 1.266 208 A CA -0.664 51.382 52.037 0.013 0.000 0.894 208 A CB -0.288 18.701 19.000 -0.019 0.000 1.147 208 A HN 0.825 nan 8.150 nan 0.000 0.537 209 Y N 0.903 121.265 120.300 0.103 0.000 2.519 209 Y HA 0.574 5.140 4.550 0.026 0.000 0.324 209 Y C 0.589 176.618 175.900 0.215 0.000 1.214 209 Y CA -1.342 56.852 58.100 0.157 0.000 1.260 209 Y CB 0.419 38.978 38.460 0.165 0.000 1.311 209 Y HN 0.759 nan 8.280 nan 0.000 0.505 210 S N 1.229 117.283 115.700 0.589 0.000 3.559 210 S HA -0.132 4.355 4.470 0.027 0.000 0.369 210 S C -1.759 173.061 174.600 0.366 0.000 0.987 210 S CA 0.671 59.155 58.200 0.473 0.000 1.187 210 S CB -1.352 62.195 63.200 0.579 0.000 0.914 210 S HN 0.854 nan 8.310 nan 0.000 0.480 211 P HA -0.006 nan 4.420 nan 0.000 0.226 211 P C 0.914 178.327 177.300 0.188 0.000 1.153 211 P CA 0.753 64.001 63.100 0.246 0.000 0.777 211 P CB -0.014 31.793 31.700 0.179 0.000 0.794 212 L N -1.665 119.640 121.223 0.137 0.000 2.628 212 L HA 0.369 4.726 4.340 0.027 0.000 0.229 212 L C 1.437 178.324 176.870 0.029 0.000 1.137 212 L CA 0.468 55.348 54.840 0.067 0.000 0.909 212 L CB -0.827 41.267 42.059 0.058 0.000 1.137 212 L HN 0.052 nan 8.230 nan 0.000 0.470 213 G N -0.089 108.732 108.800 0.034 0.000 2.143 213 G HA2 -0.344 3.633 3.960 0.027 0.000 0.248 213 G HA3 -0.344 3.633 3.960 0.027 0.000 0.248 213 G C 0.527 175.537 174.900 0.184 0.000 0.991 213 G CA 0.363 45.501 45.100 0.065 0.000 0.689 213 G HN 0.332 nan 8.290 nan 0.000 0.522 214 S N -0.286 115.496 115.700 0.138 0.000 3.524 214 S HA -0.153 4.333 4.470 0.027 0.000 0.377 214 S C 0.147 174.747 174.600 -0.001 0.000 0.949 214 S CA 1.117 59.359 58.200 0.070 0.000 1.264 214 S CB -0.303 62.988 63.200 0.152 0.000 0.918 214 S HN 0.673 nan 8.310 nan 0.000 0.517 215 P HA -0.089 nan 4.420 nan 0.000 0.222 215 P C 0.817 178.055 177.300 -0.104 0.000 1.147 215 P CA 1.472 64.554 63.100 -0.029 0.000 0.790 215 P CB -0.152 31.532 31.700 -0.026 0.000 0.780 216 D N -0.276 120.014 120.400 -0.182 0.000 2.328 216 D HA -0.050 4.607 4.640 0.027 0.000 0.221 216 D C 0.728 176.772 176.300 -0.427 0.000 1.072 216 D CA -0.279 53.560 54.000 -0.268 0.000 0.850 216 D CB -0.704 39.933 40.800 -0.273 0.000 0.922 216 D HN 0.246 nan 8.370 nan 0.000 0.516 217 R N 0.933 121.145 120.500 -0.480 0.000 2.585 217 R HA 0.080 4.437 4.340 0.027 0.000 0.275 217 R C -1.695 174.182 176.300 -0.705 0.000 1.018 217 R CA -0.712 54.915 56.100 -0.788 0.000 1.072 217 R CB -0.284 29.532 30.300 -0.808 0.000 0.953 217 R HN -0.122 nan 8.270 nan 0.000 0.419 218 P HA -0.079 nan 4.420 nan 0.000 0.229 218 P C 0.183 177.445 177.300 -0.063 0.000 1.160 218 P CA 0.886 63.829 63.100 -0.262 0.000 0.777 218 P CB -0.096 31.567 31.700 -0.062 0.000 0.814 219 W N -1.036 120.324 121.300 0.100 0.000 3.239 219 W HA 0.686 5.363 4.660 0.028 0.000 0.368 219 W C 0.072 176.663 176.519 0.120 0.000 1.154 219 W CA -1.046 56.360 57.345 0.102 0.000 1.860 219 W CB -1.210 28.319 29.460 0.113 0.000 1.094 219 W HN -0.154 nan 8.180 nan 0.000 0.643 220 A N 2.277 125.129 122.820 0.054 0.000 2.520 220 A HA 0.369 4.706 4.320 0.027 0.000 0.235 220 A C 0.285 177.961 177.584 0.152 0.000 1.065 220 A CA 0.158 52.270 52.037 0.126 0.000 0.764 220 A CB 0.263 19.276 19.000 0.022 0.000 1.002 220 A HN 0.380 nan 8.150 nan 0.000 0.502 221 K N 2.416 122.921 120.400 0.174 0.000 2.385 221 K HA 0.399 4.736 4.320 0.027 0.000 0.248 221 K C -2.030 174.617 176.600 0.078 0.000 0.955 221 K CA -1.952 54.410 56.287 0.125 0.000 0.816 221 K CB 1.843 34.430 32.500 0.145 0.000 1.250 221 K HN 0.289 nan 8.250 nan 0.000 0.434 222 P HA -0.306 nan 4.420 nan 0.000 0.218 222 P C 0.872 178.172 177.300 0.001 0.000 1.165 222 P CA 1.679 64.790 63.100 0.019 0.000 0.922 222 P CB 0.157 31.867 31.700 0.017 0.000 0.794 223 E N -0.703 119.500 120.200 0.004 0.000 2.418 223 E HA -0.076 4.290 4.350 0.027 0.000 0.197 223 E C -0.022 176.543 176.600 -0.059 0.000 1.026 223 E CA 0.497 56.885 56.400 -0.020 0.000 0.862 223 E CB -0.818 28.883 29.700 0.002 0.000 0.799 223 E HN 0.238 nan 8.360 nan 0.000 0.518 224 D N 3.912 124.287 120.400 -0.042 0.000 2.423 224 D HA 0.100 4.757 4.640 0.027 0.000 0.238 224 D C -1.814 174.289 176.300 -0.328 0.000 1.142 224 D CA -1.182 52.735 54.000 -0.139 0.000 0.884 224 D CB 0.393 41.219 40.800 0.042 0.000 1.199 224 D HN 0.122 nan 8.370 nan 0.000 0.438 225 P HA 0.045 nan 4.420 nan 0.000 0.272 225 P C -0.709 176.390 177.300 -0.336 0.000 1.230 225 P CA -0.372 62.408 63.100 -0.534 0.000 0.788 225 P CB 0.763 31.925 31.700 -0.897 0.000 0.949 226 S N 1.510 117.159 115.700 -0.085 0.000 2.774 226 S HA 0.261 4.748 4.470 0.027 0.000 0.297 226 S C 1.152 175.764 174.600 0.019 0.000 1.143 226 S CA -0.766 57.415 58.200 -0.032 0.000 1.090 226 S CB -0.186 62.985 63.200 -0.049 0.000 1.019 226 S HN 0.322 nan 8.310 nan 0.000 0.482 227 L N 4.342 125.525 121.223 -0.066 0.000 2.012 227 L HA -0.097 4.260 4.340 0.027 0.000 0.210 227 L C 2.111 178.918 176.870 -0.106 0.000 1.073 227 L CA 1.488 56.198 54.840 -0.217 0.000 0.748 227 L CB -0.349 41.520 42.059 -0.316 0.000 0.891 227 L HN 0.655 nan 8.230 nan 0.000 0.431 228 L N -0.750 120.435 121.223 -0.064 0.000 2.275 228 L HA -0.168 4.189 4.340 0.027 0.000 0.215 228 L C 1.815 178.663 176.870 -0.036 0.000 1.119 228 L CA 1.030 55.845 54.840 -0.041 0.000 0.790 228 L CB -0.224 41.820 42.059 -0.026 0.000 0.919 228 L HN 0.300 nan 8.230 nan 0.000 0.443 229 E N -1.285 118.893 120.200 -0.037 0.000 2.476 229 E HA -0.014 4.352 4.350 0.027 0.000 0.196 229 E C 0.045 176.621 176.600 -0.040 0.000 1.029 229 E CA -0.273 56.106 56.400 -0.035 0.000 0.896 229 E CB 0.329 30.008 29.700 -0.035 0.000 1.012 229 E HN 0.195 nan 8.360 nan 0.000 0.475 230 D N 1.876 122.251 120.400 -0.042 0.000 2.358 230 D HA -0.002 4.655 4.640 0.027 0.000 0.258 230 D C -1.510 174.748 176.300 -0.070 0.000 1.223 230 D CA -2.031 51.936 54.000 -0.056 0.000 0.886 230 D CB 1.329 42.097 40.800 -0.053 0.000 1.120 230 D HN -0.062 nan 8.370 nan 0.000 0.482 231 P HA -0.088 nan 4.420 nan 0.000 0.222 231 P C 1.074 178.344 177.300 -0.051 0.000 1.147 231 P CA 0.828 63.896 63.100 -0.053 0.000 0.790 231 P CB 0.362 32.032 31.700 -0.049 0.000 0.780 232 R N -0.463 119.980 120.500 -0.095 0.000 2.092 232 R HA 0.040 4.396 4.340 0.027 0.000 0.231 232 R C 2.458 178.775 176.300 0.028 0.000 1.119 232 R CA 1.057 57.123 56.100 -0.057 0.000 0.970 232 R CB -0.688 29.484 30.300 -0.213 0.000 0.864 232 R HN 0.248 nan 8.270 nan 0.000 0.440 233 I N 0.465 121.033 120.570 -0.004 0.000 2.406 233 I HA -0.219 3.968 4.170 0.027 0.000 0.249 233 I C 2.200 178.329 176.117 0.021 0.000 1.122 233 I CA 0.902 62.225 61.300 0.038 0.000 1.431 233 I CB -0.193 37.805 38.000 -0.004 0.000 1.087 233 I HN -0.047 nan 8.210 nan 0.000 0.424 234 K N 0.945 121.344 120.400 -0.003 0.000 2.103 234 K HA -0.112 4.225 4.320 0.027 0.000 0.207 234 K C 2.273 178.879 176.600 0.009 0.000 1.048 234 K CA 1.247 57.532 56.287 -0.003 0.000 0.930 234 K CB -1.080 31.411 32.500 -0.016 0.000 0.716 234 K HN 0.567 nan 8.250 nan 0.000 0.444 235 A N 0.665 123.495 122.820 0.015 0.000 1.930 235 A HA -0.007 4.330 4.320 0.027 0.000 0.217 235 A C 2.254 179.862 177.584 0.040 0.000 1.175 235 A CA 1.519 53.568 52.037 0.020 0.000 0.627 235 A CB -0.511 18.502 19.000 0.021 0.000 0.815 235 A HN 0.419 nan 8.150 nan 0.000 0.443 236 I N -0.235 120.378 120.570 0.073 0.000 2.226 236 I HA -0.270 3.917 4.170 0.027 0.000 0.245 236 I C 2.972 179.194 176.117 0.175 0.000 1.100 236 I CA 1.003 62.382 61.300 0.132 0.000 1.374 236 I CB -0.333 37.751 38.000 0.139 0.000 1.057 236 I HN 0.354 nan 8.210 nan 0.000 0.413 237 A N 0.813 123.691 122.820 0.096 0.000 1.877 237 A HA -0.193 4.143 4.320 0.027 0.000 0.216 237 A C 2.548 180.149 177.584 0.028 0.000 1.186 237 A CA 1.974 54.043 52.037 0.054 0.000 0.620 237 A CB -0.897 18.107 19.000 0.007 0.000 0.822 237 A HN 0.432 nan 8.150 nan 0.000 0.443 238 A N -0.297 122.529 122.820 0.010 0.000 1.933 238 A HA -0.174 4.162 4.320 0.027 0.000 0.218 238 A C 2.126 179.694 177.584 -0.027 0.000 1.175 238 A CA 2.017 54.046 52.037 -0.013 0.000 0.628 238 A CB -0.467 18.524 19.000 -0.014 0.000 0.814 238 A HN 0.577 nan 8.150 nan 0.000 0.444 239 K N -1.148 119.231 120.400 -0.035 0.000 2.097 239 K HA -0.194 4.143 4.320 0.027 0.000 0.206 239 K C 1.398 177.879 176.600 -0.199 0.000 1.049 239 K CA 1.553 57.766 56.287 -0.123 0.000 0.933 239 K CB -0.236 32.164 32.500 -0.165 0.000 0.717 239 K HN 0.658 nan 8.250 nan 0.000 0.442 240 H N -0.163 118.889 119.070 -0.029 0.000 2.539 240 H HA 0.074 4.646 4.556 0.028 0.000 0.269 240 H C 0.030 175.273 175.328 -0.141 0.000 0.980 240 H CA 0.200 56.215 56.048 -0.056 0.000 1.152 240 H CB 0.247 29.983 29.762 -0.044 0.000 1.407 240 H HN 0.253 nan 8.280 nan 0.000 0.564 241 N N 1.458 120.137 118.700 -0.036 0.000 2.727 241 N HA -0.162 4.594 4.740 0.027 0.000 0.249 241 N C -0.767 174.661 175.510 -0.137 0.000 1.048 241 N CA 0.702 53.711 53.050 -0.069 0.000 0.714 241 N CB -0.361 38.095 38.487 -0.052 0.000 0.959 241 N HN 0.280 nan 8.380 nan 0.000 0.544 242 K N -1.025 119.269 120.400 -0.177 0.000 2.395 242 K HA 0.548 4.885 4.320 0.027 0.000 0.245 242 K C 0.507 177.022 176.600 -0.142 0.000 1.017 242 K CA -0.486 55.642 56.287 -0.265 0.000 0.852 242 K CB 0.878 33.008 32.500 -0.616 0.000 1.311 242 K HN 0.201 nan 8.250 nan 0.000 0.452 243 T N -2.160 112.327 114.554 -0.112 0.000 2.849 243 T HA 0.123 4.489 4.350 0.027 0.000 0.284 243 T C 1.229 175.908 174.700 -0.035 0.000 1.004 243 T CA -0.167 61.901 62.100 -0.053 0.000 1.021 243 T CB 0.612 69.464 68.868 -0.027 0.000 1.013 243 T HN 0.440 nan 8.240 nan 0.000 0.527 244 T N 1.426 115.971 114.554 -0.016 0.000 2.720 244 T HA -0.069 4.297 4.350 0.027 0.000 0.268 244 T C 2.397 177.104 174.700 0.012 0.000 1.037 244 T CA 1.457 63.555 62.100 -0.003 0.000 1.144 244 T CB -0.867 67.995 68.868 -0.011 0.000 0.864 244 T HN 0.810 nan 8.240 nan 0.000 0.444 245 A N 1.400 124.229 122.820 0.015 0.000 1.908 245 A HA -0.199 4.137 4.320 0.027 0.000 0.218 245 A C 2.295 179.913 177.584 0.056 0.000 1.181 245 A CA 1.679 53.737 52.037 0.035 0.000 0.627 245 A CB -0.703 18.320 19.000 0.038 0.000 0.818 245 A HN 0.556 nan 8.150 nan 0.000 0.445 246 Q N -0.610 119.217 119.800 0.045 0.000 2.084 246 Q HA -0.122 4.235 4.340 0.027 0.000 0.202 246 Q C 2.133 178.245 176.000 0.187 0.000 0.978 246 Q CA 1.655 57.506 55.803 0.081 0.000 0.844 246 Q CB -0.363 28.369 28.738 -0.010 0.000 0.898 246 Q HN 0.499 nan 8.270 nan 0.000 0.426 247 V N 1.007 121.008 119.914 0.145 0.000 2.343 247 V HA -0.257 3.879 4.120 0.027 0.000 0.247 247 V C 2.128 178.306 176.094 0.139 0.000 1.051 247 V CA 1.545 63.957 62.300 0.186 0.000 1.036 247 V CB -0.451 31.432 31.823 0.100 0.000 0.654 247 V HN 0.361 nan 8.190 nan 0.000 0.451 248 L N -0.878 120.406 121.223 0.102 0.000 2.191 248 L HA -0.150 4.206 4.340 0.027 0.000 0.212 248 L C 2.222 179.188 176.870 0.159 0.000 1.103 248 L CA 1.444 56.362 54.840 0.129 0.000 0.769 248 L CB -0.388 41.722 42.059 0.084 0.000 0.908 248 L HN 0.300 nan 8.230 nan 0.000 0.438 249 I N -0.931 119.701 120.570 0.104 0.000 2.400 249 I HA -0.180 4.006 4.170 0.027 0.000 0.248 249 I C 2.685 178.789 176.117 -0.021 0.000 1.109 249 I CA 0.507 61.834 61.300 0.046 0.000 1.425 249 I CB -0.102 37.913 38.000 0.025 0.000 1.094 249 I HN 0.124 nan 8.210 nan 0.000 0.425 250 R N 1.094 121.581 120.500 -0.021 0.000 2.115 250 R HA -0.200 4.157 4.340 0.027 0.000 0.230 250 R C 2.147 178.393 176.300 -0.089 0.000 1.111 250 R CA 1.421 57.417 56.100 -0.174 0.000 0.976 250 R CB -0.807 29.291 30.300 -0.337 0.000 0.870 250 R HN 0.258 nan 8.270 nan 0.000 0.445 251 F N 2.442 122.318 119.950 -0.123 0.000 2.043 251 F HA -0.102 4.441 4.527 0.028 0.000 0.297 251 F C -1.010 174.733 175.800 -0.095 0.000 1.121 251 F CA 1.396 59.338 58.000 -0.097 0.000 1.199 251 F CB -1.208 37.766 39.000 -0.044 0.000 0.968 251 F HN 0.090 nan 8.300 nan 0.000 0.478 252 P HA -0.190 nan 4.420 nan 0.000 0.218 252 P C 2.009 179.158 177.300 -0.250 0.000 1.149 252 P CA 2.000 64.877 63.100 -0.371 0.000 0.817 252 P CB -0.381 31.197 31.700 -0.204 0.000 0.785 253 M N -0.448 119.032 119.600 -0.199 0.000 2.108 253 M HA -0.190 4.307 4.480 0.027 0.000 0.261 253 M C 2.259 178.447 176.300 -0.187 0.000 1.066 253 M CA 1.895 57.077 55.300 -0.196 0.000 1.107 253 M CB -0.927 31.513 32.600 -0.266 0.000 1.356 253 M HN -0.023 nan 8.290 nan 0.000 0.406 254 Q N -0.263 119.420 119.800 -0.196 0.000 2.472 254 Q HA -0.037 4.319 4.340 0.027 0.000 0.208 254 Q C 1.204 177.110 176.000 -0.156 0.000 0.958 254 Q CA 0.543 56.249 55.803 -0.162 0.000 0.932 254 Q CB 0.074 28.728 28.738 -0.140 0.000 1.007 254 Q HN 0.515 nan 8.270 nan 0.000 0.508 255 R N 0.568 120.944 120.500 -0.205 0.000 2.388 255 R HA 0.105 4.462 4.340 0.027 0.000 0.247 255 R C -0.142 176.068 176.300 -0.149 0.000 0.931 255 R CA -0.089 55.893 56.100 -0.196 0.000 1.082 255 R CB 0.298 30.422 30.300 -0.293 0.000 1.135 255 R HN 0.169 nan 8.270 nan 0.000 0.525 256 N N 0.559 119.181 118.700 -0.131 0.000 2.776 256 N HA -0.164 4.593 4.740 0.027 0.000 0.250 256 N C -0.685 174.765 175.510 -0.099 0.000 1.112 256 N CA 0.922 53.911 53.050 -0.101 0.000 0.733 256 N CB -1.441 36.996 38.487 -0.083 0.000 1.097 256 N HN 0.257 nan 8.380 nan 0.000 0.558 257 L N 0.001 121.154 121.223 -0.118 0.000 2.352 257 L HA 0.582 4.938 4.340 0.027 0.000 0.269 257 L C 0.976 177.804 176.870 -0.069 0.000 1.034 257 L CA -1.044 53.738 54.840 -0.097 0.000 0.806 257 L CB 1.254 43.238 42.059 -0.125 0.000 1.244 257 L HN -0.258 nan 8.230 nan 0.000 0.447 258 V N 1.743 121.639 119.914 -0.030 0.000 2.686 258 V HA 0.429 4.565 4.120 0.027 0.000 0.295 258 V C -0.070 176.048 176.094 0.039 0.000 1.057 258 V CA -0.441 61.872 62.300 0.022 0.000 1.012 258 V CB 2.062 33.922 31.823 0.062 0.000 1.006 258 V HN 0.476 nan 8.190 nan 0.000 0.477 259 V N 5.893 125.839 119.914 0.054 0.000 2.841 259 V HA 0.621 4.757 4.120 0.027 0.000 0.310 259 V C -0.595 175.543 176.094 0.074 0.000 1.090 259 V CA -0.549 61.786 62.300 0.058 0.000 0.930 259 V CB 2.076 33.909 31.823 0.017 0.000 1.014 259 V HN 0.804 nan 8.190 nan 0.000 0.425 260 I N 4.071 124.704 120.570 0.105 0.000 2.956 260 I HA 0.540 4.726 4.170 0.027 0.000 0.311 260 I C -2.579 173.620 176.117 0.137 0.000 1.436 260 I CA -1.766 59.587 61.300 0.089 0.000 0.872 260 I CB 1.274 39.319 38.000 0.074 0.000 2.099 260 I HN 0.375 nan 8.210 nan 0.000 0.624 261 P HA 0.001 nan 4.420 nan 0.000 0.268 261 P C -0.603 176.768 177.300 0.119 0.000 1.205 261 P CA 0.129 63.315 63.100 0.143 0.000 0.771 261 P CB 1.158 32.948 31.700 0.149 0.000 0.858 262 K N 2.113 122.562 120.400 0.082 0.000 2.156 262 K HA 0.469 4.805 4.320 0.027 0.000 0.271 262 K C -0.894 175.707 176.600 0.002 0.000 0.995 262 K CA -0.378 55.926 56.287 0.028 0.000 0.890 262 K CB 0.939 33.441 32.500 0.003 0.000 1.073 262 K HN 0.488 nan 8.250 nan 0.000 0.454 263 S N 2.121 117.806 115.700 -0.025 0.000 2.537 263 S HA 0.334 4.820 4.470 0.027 0.000 0.270 263 S C -0.216 174.349 174.600 -0.059 0.000 1.142 263 S CA -0.525 57.653 58.200 -0.035 0.000 0.870 263 S CB 1.195 64.392 63.200 -0.005 0.000 1.112 263 S HN 0.419 nan 8.310 nan 0.000 0.466 264 V N 0.800 120.679 119.914 -0.057 0.000 3.483 264 V HA 0.454 4.591 4.120 0.027 0.000 0.301 264 V C 0.271 176.340 176.094 -0.042 0.000 1.389 264 V CA 0.003 62.270 62.300 -0.055 0.000 1.101 264 V CB -0.010 31.780 31.823 -0.056 0.000 0.971 264 V HN 0.692 nan 8.190 nan 0.000 0.434 265 T N 3.516 118.051 114.554 -0.032 0.000 2.733 265 T HA 0.381 4.748 4.350 0.027 0.000 0.294 265 T C -1.730 172.965 174.700 -0.009 0.000 0.956 265 T CA -0.725 61.364 62.100 -0.019 0.000 0.987 265 T CB 1.637 70.497 68.868 -0.012 0.000 0.920 265 T HN 0.192 nan 8.240 nan 0.000 0.470 266 P HA -0.141 nan 4.420 nan 0.000 0.215 266 P C 1.254 178.568 177.300 0.023 0.000 1.157 266 P CA 1.089 64.189 63.100 0.000 0.000 0.874 266 P CB 0.275 31.973 31.700 -0.003 0.000 0.790 267 E N -0.714 119.500 120.200 0.023 0.000 2.110 267 E HA -0.148 4.218 4.350 0.027 0.000 0.193 267 E C 2.079 178.711 176.600 0.053 0.000 0.988 267 E CA 1.156 57.578 56.400 0.036 0.000 0.804 267 E CB -0.616 29.098 29.700 0.024 0.000 0.745 267 E HN 0.248 nan 8.360 nan 0.000 0.458 268 R N 0.034 120.561 120.500 0.046 0.000 2.090 268 R HA 0.059 4.415 4.340 0.027 0.000 0.228 268 R C 2.389 178.754 176.300 0.109 0.000 1.110 268 R CA 0.923 57.061 56.100 0.063 0.000 0.973 268 R CB -0.356 29.968 30.300 0.040 0.000 0.869 268 R HN 0.178 nan 8.270 nan 0.000 0.440 269 I N 0.881 121.504 120.570 0.089 0.000 2.151 269 I HA -0.342 3.845 4.170 0.027 0.000 0.243 269 I C 2.613 178.908 176.117 0.296 0.000 1.080 269 I CA 1.601 62.980 61.300 0.132 0.000 1.339 269 I CB -0.439 37.550 38.000 -0.018 0.000 1.039 269 I HN 0.217 nan 8.210 nan 0.000 0.409 270 A N 0.067 123.010 122.820 0.204 0.000 1.873 270 A HA -0.246 4.091 4.320 0.027 0.000 0.215 270 A C 2.382 180.105 177.584 0.233 0.000 1.186 270 A CA 1.799 53.971 52.037 0.226 0.000 0.616 270 A CB -0.629 18.451 19.000 0.135 0.000 0.823 270 A HN 0.509 nan 8.150 nan 0.000 0.442 271 E N 0.265 120.565 120.200 0.166 0.000 2.150 271 E HA -0.214 4.152 4.350 0.027 0.000 0.193 271 E C 1.187 177.881 176.600 0.156 0.000 0.985 271 E CA 1.314 57.794 56.400 0.133 0.000 0.814 271 E CB -0.300 29.449 29.700 0.081 0.000 0.752 271 E HN 0.512 nan 8.360 nan 0.000 0.466 272 N N 0.104 118.927 118.700 0.204 0.000 2.381 272 N HA -0.123 4.634 4.740 0.027 0.000 0.182 272 N C 1.270 176.898 175.510 0.195 0.000 1.025 272 N CA 0.591 53.762 53.050 0.203 0.000 0.888 272 N CB -0.448 38.195 38.487 0.260 0.000 0.965 272 N HN 0.198 nan 8.380 nan 0.000 0.438 273 F N 1.320 121.320 119.950 0.083 0.000 2.615 273 F HA 0.083 4.626 4.527 0.027 0.000 0.297 273 F C 0.381 176.249 175.800 0.114 0.000 1.124 273 F CA 0.426 58.413 58.000 -0.021 0.000 1.451 273 F CB 0.344 39.265 39.000 -0.132 0.000 1.103 273 F HN -0.259 nan 8.300 nan 0.000 0.569 274 K N 1.180 121.666 120.400 0.143 0.000 2.751 274 K HA 0.182 4.518 4.320 0.027 0.000 0.252 274 K C 0.472 177.125 176.600 0.089 0.000 1.277 274 K CA 0.127 56.490 56.287 0.128 0.000 1.226 274 K CB -0.472 32.105 32.500 0.128 0.000 1.658 274 K HN 0.192 nan 8.250 nan 0.000 0.303 275 V N -3.241 116.661 119.914 -0.020 0.000 3.252 275 V HA 0.311 4.448 4.120 0.027 0.000 0.320 275 V C 0.457 176.361 176.094 -0.318 0.000 1.459 275 V CA -0.166 62.093 62.300 -0.068 0.000 1.095 275 V CB -0.737 30.941 31.823 -0.240 0.000 0.997 275 V HN 0.152 nan 8.190 nan 0.000 0.469 276 F N 2.436 122.331 119.950 -0.092 0.000 2.664 276 F HA 0.352 4.895 4.527 0.027 0.000 0.303 276 F C 1.393 177.167 175.800 -0.043 0.000 1.092 276 F CA 0.250 58.175 58.000 -0.124 0.000 1.305 276 F CB 0.549 39.445 39.000 -0.173 0.000 1.054 276 F HN 0.400 nan 8.300 nan 0.000 0.565 277 D N -0.347 120.163 120.400 0.184 0.000 2.571 277 D HA 0.109 4.766 4.640 0.027 0.000 0.239 277 D C -0.147 176.305 176.300 0.253 0.000 1.267 277 D CA -0.091 54.016 54.000 0.179 0.000 0.823 277 D CB -0.568 40.330 40.800 0.162 0.000 1.056 277 D HN 0.161 nan 8.370 nan 0.000 0.494 278 F N -1.107 118.829 119.950 -0.024 0.000 2.686 278 F HA 0.759 5.302 4.527 0.027 0.000 0.311 278 F C -1.558 174.199 175.800 -0.072 0.000 1.128 278 F CA -1.432 56.552 58.000 -0.027 0.000 0.946 278 F CB 1.397 40.381 39.000 -0.027 0.000 1.336 278 F HN -0.197 nan 8.300 nan 0.000 0.457 279 E N 2.159 122.237 120.200 -0.203 0.000 2.234 279 E HA 0.572 4.938 4.350 0.027 0.000 0.266 279 E C -1.663 174.788 176.600 -0.248 0.000 0.877 279 E CA -0.808 55.405 56.400 -0.311 0.000 0.758 279 E CB 1.863 31.497 29.700 -0.109 0.000 1.170 279 E HN 0.819 nan 8.360 nan 0.000 0.415 280 L N 3.225 124.245 121.223 -0.339 0.000 2.380 280 L HA 0.242 4.598 4.340 0.027 0.000 0.273 280 L C 0.657 177.517 176.870 -0.016 0.000 1.138 280 L CA -0.348 54.391 54.840 -0.170 0.000 0.832 280 L CB 1.017 42.994 42.059 -0.137 0.000 1.124 280 L HN 0.614 nan 8.230 nan 0.000 0.454 281 S N 0.883 116.636 115.700 0.087 0.000 2.608 281 S HA 0.015 4.502 4.470 0.027 0.000 0.261 281 S C 1.226 175.846 174.600 0.034 0.000 1.314 281 S CA -0.078 58.160 58.200 0.064 0.000 0.992 281 S CB 1.414 64.666 63.200 0.086 0.000 0.935 281 S HN 0.665 nan 8.310 nan 0.000 0.564 282 S N -0.080 115.632 115.700 0.021 0.000 2.383 282 S HA -0.222 4.264 4.470 0.027 0.000 0.229 282 S C 1.964 176.573 174.600 0.015 0.000 1.030 282 S CA 1.765 59.973 58.200 0.014 0.000 1.002 282 S CB -0.776 62.428 63.200 0.007 0.000 0.829 282 S HN 0.820 nan 8.310 nan 0.000 0.467 283 Q N 0.176 119.986 119.800 0.018 0.000 2.084 283 Q HA -0.159 4.198 4.340 0.027 0.000 0.202 283 Q C 1.457 177.459 176.000 0.003 0.000 0.978 283 Q CA 1.888 57.697 55.803 0.010 0.000 0.844 283 Q CB -0.239 28.509 28.738 0.016 0.000 0.898 283 Q HN 0.521 nan 8.270 nan 0.000 0.426 284 D N 0.010 120.428 120.400 0.030 0.000 2.123 284 D HA -0.185 4.471 4.640 0.027 0.000 0.196 284 D C 1.946 178.226 176.300 -0.033 0.000 0.992 284 D CA 1.180 55.194 54.000 0.022 0.000 0.833 284 D CB -0.102 40.753 40.800 0.091 0.000 0.954 284 D HN 0.333 nan 8.370 nan 0.000 0.455 285 M N 0.475 120.086 119.600 0.018 0.000 2.086 285 M HA -0.101 4.396 4.480 0.027 0.000 0.261 285 M C 2.275 178.600 176.300 0.042 0.000 1.067 285 M CA 1.230 56.583 55.300 0.088 0.000 1.116 285 M CB -1.376 31.288 32.600 0.107 0.000 1.348 285 M HN -0.045 nan 8.290 nan 0.000 0.407 286 T N 0.454 115.006 114.554 -0.003 0.000 2.788 286 T HA -0.100 4.266 4.350 0.027 0.000 0.268 286 T C 1.825 176.450 174.700 -0.126 0.000 1.044 286 T CA 1.845 63.925 62.100 -0.032 0.000 1.139 286 T CB -0.308 68.548 68.868 -0.019 0.000 0.867 286 T HN 0.413 nan 8.240 nan 0.000 0.454 287 T N 2.442 116.894 114.554 -0.169 0.000 2.708 287 T HA 0.033 4.400 4.350 0.027 0.000 0.266 287 T C 1.982 176.237 174.700 -0.741 0.000 1.037 287 T CA 0.889 62.797 62.100 -0.321 0.000 1.146 287 T CB -0.461 68.296 68.868 -0.185 0.000 0.865 287 T HN 0.246 nan 8.240 nan 0.000 0.435 288 L N 0.405 121.258 121.223 -0.616 0.000 2.046 288 L HA -0.049 4.308 4.340 0.027 0.000 0.208 288 L C 2.454 178.978 176.870 -0.577 0.000 1.077 288 L CA 1.077 55.416 54.840 -0.834 0.000 0.747 288 L CB -0.592 40.826 42.059 -1.068 0.000 0.896 288 L HN 0.245 nan 8.230 nan 0.000 0.432 289 L N -0.408 120.688 121.223 -0.211 0.000 2.131 289 L HA -0.199 4.158 4.340 0.027 0.000 0.210 289 L C 2.735 179.578 176.870 -0.045 0.000 1.092 289 L CA 1.411 56.272 54.840 0.036 0.000 0.759 289 L CB -0.559 41.557 42.059 0.096 0.000 0.903 289 L HN 0.409 nan 8.230 nan 0.000 0.435 290 S N -1.329 114.250 115.700 -0.202 0.000 2.507 290 S HA -0.147 4.339 4.470 0.027 0.000 0.235 290 S C 1.544 176.195 174.600 0.085 0.000 0.988 290 S CA 0.443 58.592 58.200 -0.086 0.000 0.944 290 S CB -0.441 62.692 63.200 -0.113 0.000 0.762 290 S HN 0.390 nan 8.310 nan 0.000 0.526 291 Y N 1.997 122.355 120.300 0.097 0.000 2.529 291 Y HA 0.371 4.937 4.550 0.027 0.000 0.290 291 Y C 0.948 176.995 175.900 0.246 0.000 1.177 291 Y CA -1.652 56.550 58.100 0.170 0.000 1.305 291 Y CB -1.599 36.984 38.460 0.206 0.000 1.047 291 Y HN 0.337 nan 8.280 nan 0.000 0.522 292 N N 1.746 120.633 118.700 0.312 0.000 2.412 292 N HA 0.175 4.931 4.740 0.027 0.000 0.258 292 N C 1.016 176.661 175.510 0.226 0.000 1.236 292 N CA 0.869 54.086 53.050 0.277 0.000 0.882 292 N CB 0.552 39.143 38.487 0.174 0.000 1.066 292 N HN 0.358 nan 8.380 nan 0.000 0.465 293 R N 2.025 122.670 120.500 0.242 0.000 2.549 293 R HA 0.181 4.538 4.340 0.027 0.000 0.361 293 R C 0.427 176.844 176.300 0.195 0.000 0.969 293 R CA 0.142 56.339 56.100 0.163 0.000 1.158 293 R CB -1.422 28.916 30.300 0.065 0.000 1.456 293 R HN 0.820 nan 8.270 nan 0.000 0.540 294 N N -0.549 118.271 118.700 0.200 0.000 2.727 294 N HA -0.176 4.581 4.740 0.027 0.000 0.249 294 N C -0.678 174.961 175.510 0.214 0.000 1.048 294 N CA 1.365 54.506 53.050 0.152 0.000 0.714 294 N CB -1.502 37.042 38.487 0.095 0.000 0.959 294 N HN 0.766 nan 8.380 nan 0.000 0.544 295 W N 1.691 123.077 121.300 0.142 0.000 2.316 295 W HA 0.343 5.021 4.660 0.030 0.000 0.308 295 W C 0.105 176.772 176.519 0.247 0.000 1.106 295 W CA -0.654 56.800 57.345 0.181 0.000 1.262 295 W CB 0.596 30.172 29.460 0.193 0.000 1.233 295 W HN -0.049 nan 8.180 nan 0.000 0.447 296 R N 5.325 125.499 120.500 -0.543 0.000 2.338 296 R HA 0.254 4.611 4.340 0.027 0.000 0.317 296 R C 0.750 176.604 176.300 -0.744 0.000 0.968 296 R CA -0.634 55.162 56.100 -0.507 0.000 0.849 296 R CB 1.813 31.929 30.300 -0.307 0.000 1.128 296 R HN 0.490 nan 8.270 nan 0.000 0.448 297 V N 1.459 121.070 119.914 -0.505 0.000 2.255 297 V HA -0.233 3.904 4.120 0.027 0.000 0.247 297 V C 0.802 177.148 176.094 0.420 0.000 1.051 297 V CA 1.463 63.759 62.300 -0.008 0.000 1.018 297 V CB 0.014 31.998 31.823 0.268 0.000 0.641 297 V HN 0.770 nan 8.190 nan 0.000 0.445 298 C N 1.088 120.623 119.300 0.392 0.000 2.258 298 C HA 0.827 5.303 4.460 0.027 0.000 0.321 298 C C 0.368 175.626 174.990 0.446 0.000 1.168 298 C CA -0.482 58.880 59.018 0.573 0.000 1.531 298 C CB -0.865 27.368 27.740 0.822 0.000 2.095 298 C HN 0.594 nan 8.230 nan 0.000 0.449 299 A N 3.393 126.339 122.820 0.212 0.000 2.609 299 A HA 0.931 5.267 4.320 0.027 0.000 0.291 299 A C -1.914 175.630 177.584 -0.068 0.000 1.096 299 A CA -0.434 51.744 52.037 0.236 0.000 0.684 299 A CB 1.316 20.440 19.000 0.206 0.000 1.282 299 A HN 0.690 nan 8.150 nan 0.000 0.412 300 L N 1.310 122.549 121.223 0.026 0.000 2.596 300 L HA 0.423 4.780 4.340 0.027 0.000 0.265 300 L C 0.226 176.986 176.870 -0.184 0.000 0.962 300 L CA -0.449 54.285 54.840 -0.176 0.000 0.891 300 L CB 1.615 43.551 42.059 -0.204 0.000 1.248 300 L HN 0.833 nan 8.230 nan 0.000 0.410 301 L N 3.020 124.119 121.223 -0.206 0.000 2.042 301 L HA -0.124 4.233 4.340 0.027 0.000 0.210 301 L C 2.230 178.965 176.870 -0.225 0.000 1.076 301 L CA 2.495 57.211 54.840 -0.206 0.000 0.749 301 L CB -0.189 41.780 42.059 -0.150 0.000 0.893 301 L HN 0.905 nan 8.230 nan 0.000 0.432 302 S N -2.647 112.935 115.700 -0.197 0.000 2.440 302 S HA -0.191 4.296 4.470 0.027 0.000 0.238 302 S C 1.721 176.215 174.600 -0.177 0.000 1.010 302 S CA 1.127 59.224 58.200 -0.171 0.000 0.972 302 S CB -1.323 61.780 63.200 -0.162 0.000 0.774 302 S HN 0.550 nan 8.310 nan 0.000 0.501 303 C N 2.154 121.332 119.300 -0.204 0.000 3.038 303 C HA 0.293 4.769 4.460 0.027 0.000 0.279 303 C C 2.685 177.441 174.990 -0.390 0.000 1.276 303 C CA 0.153 59.079 59.018 -0.152 0.000 1.697 303 C CB -1.158 26.615 27.740 0.055 0.000 2.032 303 C HN 0.833 nan 8.230 nan 0.000 0.636 304 T N -2.192 111.950 114.554 -0.686 0.000 3.072 304 T HA -0.070 4.297 4.350 0.027 0.000 0.266 304 T C 1.458 175.939 174.700 -0.366 0.000 1.127 304 T CA 1.400 62.921 62.100 -0.965 0.000 1.107 304 T CB -0.246 68.214 68.868 -0.680 0.000 0.910 304 T HN 0.361 nan 8.240 nan 0.000 0.513 305 S N 0.143 115.726 115.700 -0.195 0.000 2.575 305 S HA 0.110 4.596 4.470 0.027 0.000 0.215 305 S C 0.550 175.143 174.600 -0.012 0.000 0.966 305 S CA -0.566 57.583 58.200 -0.085 0.000 0.911 305 S CB -0.405 62.743 63.200 -0.087 0.000 0.780 305 S HN 0.665 nan 8.310 nan 0.000 0.514 306 H N 2.232 121.267 119.070 -0.059 0.000 2.815 306 H HA 0.185 4.755 4.556 0.023 0.000 0.350 306 H C 1.456 176.796 175.328 0.020 0.000 1.080 306 H CA 1.147 57.195 56.048 -0.000 0.000 1.433 306 H CB 0.800 30.598 29.762 0.059 0.000 1.432 306 H HN 0.185 nan 8.280 nan 0.000 0.592 307 K N 3.840 124.216 120.400 -0.039 0.000 2.211 307 K HA -0.116 4.221 4.320 0.027 0.000 0.204 307 K C 1.053 177.752 176.600 0.165 0.000 1.047 307 K CA 1.975 58.285 56.287 0.038 0.000 0.935 307 K CB -0.013 32.447 32.500 -0.068 0.000 0.728 307 K HN 0.765 nan 8.250 nan 0.000 0.452 308 D N -1.753 118.891 120.400 0.407 0.000 2.402 308 D HA 0.081 4.737 4.640 0.027 0.000 0.216 308 D C -0.546 175.752 176.300 -0.003 0.000 1.128 308 D CA -0.478 53.598 54.000 0.127 0.000 0.833 308 D CB -0.135 40.688 40.800 0.039 0.000 0.971 308 D HN 0.506 nan 8.370 nan 0.000 0.503 309 Y N 3.624 123.906 120.300 -0.031 0.000 2.717 309 Y HA -0.007 4.557 4.550 0.024 0.000 0.330 309 Y C -1.252 174.529 175.900 -0.198 0.000 1.217 309 Y CA -0.902 57.111 58.100 -0.146 0.000 1.506 309 Y CB 1.001 39.417 38.460 -0.073 0.000 1.268 309 Y HN -0.064 nan 8.280 nan 0.000 0.561 310 P HA -0.036 nan 4.420 nan 0.000 0.235 310 P C 0.355 177.430 177.300 -0.375 0.000 1.177 310 P CA 1.063 63.782 63.100 -0.636 0.000 0.785 310 P CB 0.300 31.513 31.700 -0.811 0.000 0.885 311 F N -1.274 118.553 119.950 -0.206 0.000 2.680 311 F HA 0.344 4.891 4.527 0.033 0.000 0.290 311 F C 1.771 177.675 175.800 0.173 0.000 1.114 311 F CA 0.052 58.059 58.000 0.011 0.000 1.333 311 F CB -0.670 38.350 39.000 0.033 0.000 1.091 311 F HN 0.072 nan 8.300 nan 0.000 0.606 312 H N 0.000 119.364 119.070 0.490 0.000 2.539 312 H HA 0.000 4.572 4.556 0.027 0.000 0.296 312 H CA 0.000 nan 56.048 nan 0.000 1.023 312 H CB 0.000 nan 29.762 nan 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496