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 2pfh_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK 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 PFHE 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 0.000 176.336 176.300 0.060 0.000 1.140 0 M CA 0.000 55.307 55.300 0.012 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 1 A N 2.197 125.031 122.820 0.023 0.000 2.587 1 A HA 0.245 4.408 4.320 -0.261 0.000 0.235 1 A C 1.027 178.645 177.584 0.057 0.000 1.044 1 A CA 0.816 52.862 52.037 0.015 0.000 0.754 1 A CB -0.070 18.928 19.000 -0.003 0.000 0.968 1 A HN 1.187 nan 8.150 nan 0.000 0.509 2 S N 2.251 117.950 115.700 -0.002 0.000 2.522 2 S HA 0.077 4.391 4.470 -0.261 0.000 0.227 2 S C 0.774 175.398 174.600 0.040 0.000 0.986 2 S CA 0.390 58.587 58.200 -0.005 0.000 0.929 2 S CB 0.004 63.023 63.200 -0.302 0.000 0.769 2 S HN 0.730 nan 8.310 nan 0.000 0.529 3 R N -0.205 120.298 120.500 0.004 0.000 2.837 3 R HA 0.663 4.847 4.340 -0.261 0.000 0.271 3 R C -1.447 174.832 176.300 -0.036 0.000 0.993 3 R CA -0.757 55.330 56.100 -0.022 0.000 0.931 3 R CB 1.880 32.164 30.300 -0.028 0.000 1.206 3 R HN 0.267 nan 8.270 nan 0.000 0.474 4 I N 2.007 122.535 120.570 -0.070 0.000 2.474 4 I HA 0.258 4.271 4.170 -0.261 0.000 0.294 4 I C -0.983 175.093 176.117 -0.068 0.000 1.005 4 I CA -1.260 59.999 61.300 -0.067 0.000 1.113 4 I CB 1.588 39.541 38.000 -0.078 0.000 1.289 4 I HN 0.419 nan 8.210 nan 0.000 0.436 5 L N 8.137 129.333 121.223 -0.044 0.000 2.360 5 L HA 0.382 4.565 4.340 -0.261 0.000 0.276 5 L C -0.827 176.026 176.870 -0.029 0.000 1.121 5 L CA 0.321 55.143 54.840 -0.030 0.000 0.845 5 L CB 0.474 42.521 42.059 -0.020 0.000 1.143 5 L HN 0.493 nan 8.230 nan 0.000 0.452 6 L N 4.083 125.297 121.223 -0.015 0.000 2.439 6 L HA 0.330 4.513 4.340 -0.261 0.000 0.259 6 L C 1.147 178.020 176.870 0.005 0.000 1.129 6 L CA -0.671 54.167 54.840 -0.003 0.000 0.803 6 L CB 0.590 42.667 42.059 0.029 0.000 1.161 6 L HN 0.753 nan 8.230 nan 0.000 0.462 7 N N 0.440 119.145 118.700 0.008 0.000 2.521 7 N HA -0.149 4.434 4.740 -0.261 0.000 0.188 7 N C 0.608 176.135 175.510 0.028 0.000 1.146 7 N CA 0.371 53.429 53.050 0.014 0.000 0.893 7 N CB -0.533 37.962 38.487 0.012 0.000 0.975 7 N HN 0.653 nan 8.380 nan 0.000 0.451 8 N N -0.586 118.128 118.700 0.023 0.000 2.280 8 N HA 0.118 4.702 4.740 -0.261 0.000 0.192 8 N C 1.099 176.612 175.510 0.005 0.000 1.109 8 N CA 0.527 53.583 53.050 0.009 0.000 0.855 8 N CB -0.170 38.306 38.487 -0.018 0.000 0.974 8 N HN 0.275 nan 8.380 nan 0.000 0.482 9 G N -0.901 107.906 108.800 0.011 0.000 2.199 9 G HA2 -0.189 3.615 3.960 -0.261 0.000 0.254 9 G HA3 -0.189 3.615 3.960 -0.261 0.000 0.254 9 G C 0.221 175.131 174.900 0.016 0.000 0.982 9 G CA 0.271 45.375 45.100 0.008 0.000 0.632 9 G HN 0.832 nan 8.290 nan 0.000 0.529 10 A N -0.166 122.676 122.820 0.037 0.000 2.279 10 A HA 0.780 4.943 4.320 -0.261 0.000 0.303 10 A C 0.271 177.898 177.584 0.072 0.000 1.108 10 A CA -0.196 51.886 52.037 0.074 0.000 0.830 10 A CB 0.747 19.826 19.000 0.131 0.000 1.106 10 A HN 0.323 nan 8.150 nan 0.000 0.493 11 K N 0.654 121.102 120.400 0.080 0.000 2.159 11 K HA 0.485 4.648 4.320 -0.261 0.000 0.266 11 K C -0.856 175.717 176.600 -0.045 0.000 0.975 11 K CA -0.081 56.214 56.287 0.013 0.000 0.865 11 K CB 1.796 34.303 32.500 0.012 0.000 1.087 11 K HN 0.752 nan 8.250 nan 0.000 0.446 12 M N 4.535 123.974 119.600 -0.268 0.000 2.167 12 M HA 0.349 4.672 4.480 -0.261 0.000 0.333 12 M C -2.545 173.499 176.300 -0.426 0.000 1.030 12 M CA -2.107 52.721 55.300 -0.786 0.000 0.963 12 M CB 1.646 33.656 32.600 -0.983 0.000 1.589 12 M HN 0.202 nan 8.290 nan 0.000 0.431 13 P HA 0.032 nan 4.420 nan 0.000 0.267 13 P C 0.551 177.887 177.300 0.060 0.000 1.205 13 P CA 0.071 63.166 63.100 -0.008 0.000 0.765 13 P CB 0.191 31.984 31.700 0.155 0.000 0.828 14 I N 0.735 121.357 120.570 0.086 0.000 2.676 14 I HA 0.016 4.029 4.170 -0.261 0.000 0.259 14 I C 0.248 176.442 176.117 0.127 0.000 1.194 14 I CA 1.120 62.462 61.300 0.071 0.000 1.473 14 I CB -0.113 37.900 38.000 0.022 0.000 1.096 14 I HN 0.121 nan 8.210 nan 0.000 0.443 15 L N 2.986 124.331 121.223 0.203 0.000 2.275 15 L HA 0.631 4.814 4.340 -0.261 0.000 0.288 15 L C 0.317 177.307 176.870 0.200 0.000 1.046 15 L CA 0.280 55.220 54.840 0.168 0.000 0.805 15 L CB 0.819 42.972 42.059 0.156 0.000 1.193 15 L HN 0.288 nan 8.230 nan 0.000 0.426 16 G N 3.373 112.157 108.800 -0.027 0.000 2.658 16 G HA2 0.532 4.335 3.960 -0.261 0.000 0.292 16 G HA3 0.532 4.335 3.960 -0.261 0.000 0.292 16 G C -1.771 173.171 174.900 0.071 0.000 1.320 16 G CA -0.592 44.366 45.100 -0.236 0.000 0.933 16 G HN 0.390 nan 8.290 nan 0.000 0.476 17 L N 1.441 122.709 121.223 0.075 0.000 2.264 17 L HA 0.696 4.880 4.340 -0.261 0.000 0.289 17 L C 0.844 177.722 176.870 0.012 0.000 1.044 17 L CA -0.190 54.654 54.840 0.006 0.000 0.807 17 L CB 0.809 42.742 42.059 -0.210 0.000 1.192 17 L HN 0.645 nan 8.230 nan 0.000 0.425 18 G N 1.976 110.802 108.800 0.045 0.000 2.539 18 G HA2 0.419 4.222 3.960 -0.261 0.000 0.258 18 G HA3 0.419 4.222 3.960 -0.261 0.000 0.258 18 G C 0.421 175.363 174.900 0.070 0.000 1.202 18 G CA 0.309 45.463 45.100 0.090 0.000 0.851 18 G HN 0.808 nan 8.290 nan 0.000 0.556 19 T N -3.012 111.616 114.554 0.124 0.000 3.130 19 T HA 0.051 4.244 4.350 -0.261 0.000 0.288 19 T C 0.102 174.825 174.700 0.039 0.000 0.936 19 T CA -0.500 61.662 62.100 0.104 0.000 0.897 19 T CB -0.129 68.843 68.868 0.173 0.000 1.178 19 T HN 0.460 nan 8.240 nan 0.000 0.543 20 W N 3.974 125.021 121.300 -0.423 0.000 2.251 20 W HA 0.430 4.935 4.660 -0.259 0.000 0.327 20 W C 0.593 176.885 176.519 -0.378 0.000 1.361 20 W CA -0.295 56.515 57.345 -0.891 0.000 1.234 20 W CB 0.068 28.792 29.460 -1.227 0.000 1.212 20 W HN 0.448 nan 8.180 nan 0.000 0.557 21 K N 2.001 122.153 120.400 -0.414 0.000 3.553 21 K HA -0.195 3.968 4.320 -0.261 0.000 0.303 21 K C 0.349 176.822 176.600 -0.211 0.000 1.327 21 K CA 1.097 57.128 56.287 -0.426 0.000 0.983 21 K CB -1.853 30.209 32.500 -0.731 0.000 1.275 21 K HN 0.377 nan 8.250 nan 0.000 0.453 22 S N 2.535 118.161 115.700 -0.122 0.000 2.481 22 S HA 0.172 4.486 4.470 -0.261 0.000 0.282 22 S C -2.148 172.431 174.600 -0.035 0.000 1.243 22 S CA -0.720 57.439 58.200 -0.067 0.000 1.078 22 S CB 0.521 63.702 63.200 -0.031 0.000 0.916 22 S HN 0.007 nan 8.310 nan 0.000 0.495 23 P HA 0.167 nan 4.420 nan 0.000 0.271 23 P C -1.931 175.368 177.300 -0.002 0.000 1.218 23 P CA -1.350 61.737 63.100 -0.021 0.000 0.780 23 P CB 0.177 31.860 31.700 -0.029 0.000 0.901 24 P HA -0.095 nan 4.420 nan 0.000 0.220 24 P C 1.305 178.611 177.300 0.010 0.000 1.148 24 P CA 1.518 64.630 63.100 0.020 0.000 0.803 24 P CB -0.234 31.483 31.700 0.029 0.000 0.782 25 G N -0.940 107.862 108.800 0.003 0.000 2.920 25 G HA2 -0.121 3.682 3.960 -0.261 0.000 0.208 25 G HA3 -0.121 3.682 3.960 -0.261 0.000 0.208 25 G C 1.177 176.072 174.900 -0.007 0.000 1.159 25 G CA 0.215 45.314 45.100 -0.001 0.000 0.784 25 G HN 0.322 nan 8.290 nan 0.000 0.535 26 Q N -1.124 118.670 119.800 -0.011 0.000 2.288 26 Q HA 0.224 4.407 4.340 -0.261 0.000 0.256 26 Q C 2.093 178.081 176.000 -0.019 0.000 0.835 26 Q CA -0.148 55.645 55.803 -0.017 0.000 0.958 26 Q CB 0.659 29.383 28.738 -0.024 0.000 1.125 26 Q HN 0.226 nan 8.270 nan 0.000 0.513 27 V N 0.811 120.718 119.914 -0.012 0.000 2.667 27 V HA -0.191 3.773 4.120 -0.261 0.000 0.252 27 V C 1.757 177.842 176.094 -0.014 0.000 1.065 27 V CA 2.177 64.469 62.300 -0.012 0.000 1.083 27 V CB -0.130 31.697 31.823 0.007 0.000 0.692 27 V HN 0.399 nan 8.190 nan 0.000 0.468 28 T N -0.071 114.478 114.554 -0.009 0.000 2.674 28 T HA -0.232 3.961 4.350 -0.261 0.000 0.265 28 T C 1.750 176.437 174.700 -0.021 0.000 1.039 28 T CA 1.970 64.063 62.100 -0.011 0.000 1.150 28 T CB -0.242 68.622 68.868 -0.005 0.000 0.864 28 T HN 0.720 nan 8.240 nan 0.000 0.427 29 E N 1.030 121.218 120.200 -0.021 0.000 2.110 29 E HA -0.123 4.070 4.350 -0.261 0.000 0.193 29 E C 2.332 178.908 176.600 -0.039 0.000 0.988 29 E CA 0.988 57.372 56.400 -0.025 0.000 0.804 29 E CB -0.248 29.439 29.700 -0.021 0.000 0.745 29 E HN 0.466 nan 8.360 nan 0.000 0.458 30 A N 0.485 123.277 122.820 -0.046 0.000 1.883 30 A HA -0.166 3.997 4.320 -0.261 0.000 0.217 30 A C 2.417 179.938 177.584 -0.105 0.000 1.186 30 A CA 1.698 53.691 52.037 -0.073 0.000 0.624 30 A CB -0.769 18.189 19.000 -0.071 0.000 0.822 30 A HN 0.239 nan 8.150 nan 0.000 0.444 31 V N 0.053 119.917 119.914 -0.083 0.000 2.427 31 V HA -0.247 3.716 4.120 -0.261 0.000 0.248 31 V C 2.412 178.459 176.094 -0.078 0.000 1.051 31 V CA 2.239 64.483 62.300 -0.092 0.000 1.048 31 V CB -0.696 31.098 31.823 -0.049 0.000 0.666 31 V HN 0.542 nan 8.190 nan 0.000 0.456 32 K N -0.163 120.206 120.400 -0.052 0.000 2.032 32 K HA -0.164 4.000 4.320 -0.261 0.000 0.209 32 K C 2.098 178.672 176.600 -0.044 0.000 1.048 32 K CA 1.594 57.858 56.287 -0.039 0.000 0.927 32 K CB -0.507 31.977 32.500 -0.027 0.000 0.712 32 K HN 0.312 nan 8.250 nan 0.000 0.441 33 V N 1.433 121.317 119.914 -0.051 0.000 2.343 33 V HA -0.285 3.678 4.120 -0.261 0.000 0.247 33 V C 2.377 178.436 176.094 -0.058 0.000 1.051 33 V CA 2.021 64.296 62.300 -0.043 0.000 1.036 33 V CB -0.747 31.053 31.823 -0.038 0.000 0.654 33 V HN 0.398 nan 8.190 nan 0.000 0.451 34 A N 0.079 122.816 122.820 -0.139 0.000 1.873 34 A HA -0.250 3.913 4.320 -0.261 0.000 0.218 34 A C 2.172 179.732 177.584 -0.041 0.000 1.193 34 A CA 2.360 54.256 52.037 -0.235 0.000 0.629 34 A CB -0.641 17.987 19.000 -0.620 0.000 0.826 34 A HN 0.518 nan 8.150 nan 0.000 0.447 35 I N -0.251 120.288 120.570 -0.051 0.000 2.226 35 I HA -0.234 3.779 4.170 -0.261 0.000 0.245 35 I C 1.778 177.870 176.117 -0.041 0.000 1.100 35 I CA 1.452 62.739 61.300 -0.022 0.000 1.374 35 I CB -0.526 37.466 38.000 -0.014 0.000 1.057 35 I HN 0.252 nan 8.210 nan 0.000 0.413 36 D N 0.454 120.834 120.400 -0.034 0.000 2.182 36 D HA -0.136 4.347 4.640 -0.261 0.000 0.201 36 D C 2.019 178.296 176.300 -0.039 0.000 0.986 36 D CA 1.547 55.530 54.000 -0.028 0.000 0.847 36 D CB -0.090 40.701 40.800 -0.015 0.000 0.942 36 D HN 0.387 nan 8.370 nan 0.000 0.467 37 V N -4.049 115.833 119.914 -0.054 0.000 3.647 37 V HA 0.584 4.547 4.120 -0.261 0.000 0.279 37 V C 1.302 177.222 176.094 -0.292 0.000 1.314 37 V CA 0.769 63.024 62.300 -0.075 0.000 1.125 37 V CB 0.493 32.323 31.823 0.012 0.000 0.907 37 V HN 0.209 nan 8.190 nan 0.000 0.434 38 G N -1.183 107.377 108.800 -0.400 0.000 2.367 38 G HA2 -0.182 3.621 3.960 -0.261 0.000 0.181 38 G HA3 -0.182 3.621 3.960 -0.261 0.000 0.181 38 G C -0.238 174.164 174.900 -0.831 0.000 1.000 38 G CA -0.145 44.571 45.100 -0.639 0.000 0.693 38 G HN 0.465 nan 8.290 nan 0.000 0.480 39 Y N 1.133 120.935 120.300 -0.830 0.000 2.597 39 Y HA 0.512 4.903 4.550 -0.264 0.000 0.336 39 Y C 1.807 177.668 175.900 -0.064 0.000 1.216 39 Y CA 0.274 58.197 58.100 -0.295 0.000 1.463 39 Y CB 0.635 39.035 38.460 -0.101 0.000 1.303 39 Y HN 0.007 nan 8.280 nan 0.000 0.576 40 R N 0.381 121.043 120.500 0.268 0.000 2.517 40 R HA 0.060 4.243 4.340 -0.261 0.000 0.265 40 R C -0.516 175.983 176.300 0.333 0.000 0.921 40 R CA -0.008 56.230 56.100 0.230 0.000 1.054 40 R CB 0.156 30.563 30.300 0.178 0.000 1.340 40 R HN 0.769 nan 8.270 nan 0.000 0.551 41 H N 0.924 120.162 119.070 0.281 0.000 2.505 41 H HA 0.434 4.835 4.556 -0.258 0.000 0.338 41 H C -0.915 174.572 175.328 0.265 0.000 1.057 41 H CA -0.644 55.583 56.048 0.298 0.000 1.202 41 H CB 1.152 31.068 29.762 0.257 0.000 1.466 41 H HN -0.202 nan 8.280 nan 0.000 0.499 42 I N 4.390 125.226 120.570 0.443 0.000 2.436 42 I HA 0.117 4.130 4.170 -0.261 0.000 0.289 42 I C -0.439 175.862 176.117 0.306 0.000 1.010 42 I CA -0.607 60.834 61.300 0.235 0.000 1.098 42 I CB 1.456 39.541 38.000 0.141 0.000 1.266 42 I HN 0.733 nan 8.210 nan 0.000 0.434 43 D N 5.067 125.591 120.400 0.208 0.000 2.280 43 D HA 0.563 5.046 4.640 -0.261 0.000 0.236 43 D C -0.868 175.577 176.300 0.243 0.000 1.082 43 D CA 0.116 54.266 54.000 0.249 0.000 0.834 43 D CB 1.055 41.992 40.800 0.228 0.000 1.100 43 D HN 0.535 nan 8.370 nan 0.000 0.486 44 C N 2.740 122.161 119.300 0.202 0.000 2.973 44 C HA 1.049 5.352 4.460 -0.261 0.000 0.329 44 C C -0.441 174.504 174.990 -0.075 0.000 1.327 44 C CA -0.595 58.527 59.018 0.173 0.000 1.632 44 C CB 0.993 28.803 27.740 0.116 0.000 2.098 44 C HN 0.803 nan 8.230 nan 0.000 0.469 45 A N -0.793 121.828 122.820 -0.332 0.000 2.594 45 A HA 0.589 4.753 4.320 -0.261 0.000 0.296 45 A C -0.108 177.282 177.584 -0.323 0.000 1.061 45 A CA -0.238 51.449 52.037 -0.585 0.000 0.689 45 A CB 0.235 18.456 19.000 -1.297 0.000 1.280 45 A HN 1.073 nan 8.150 nan 0.000 0.406 46 H N 1.322 120.280 119.070 -0.187 0.000 2.353 46 H HA -0.099 4.301 4.556 -0.259 0.000 0.300 46 H C 1.631 176.853 175.328 -0.176 0.000 1.090 46 H CA 3.066 59.055 56.048 -0.099 0.000 1.327 46 H CB 0.286 30.022 29.762 -0.043 0.000 1.383 46 H HN 0.466 nan 8.280 nan 0.000 0.508 47 V N 0.291 119.930 119.914 -0.457 0.000 2.867 47 V HA -0.222 3.741 4.120 -0.261 0.000 0.260 47 V C 1.299 177.265 176.094 -0.213 0.000 1.099 47 V CA 1.393 63.195 62.300 -0.829 0.000 1.122 47 V CB -0.808 30.221 31.823 -1.323 0.000 0.708 47 V HN 0.517 nan 8.190 nan 0.000 0.490 48 Y N 0.327 120.576 120.300 -0.085 0.000 2.509 48 Y HA 0.031 4.431 4.550 -0.249 0.000 0.293 48 Y C 1.881 177.827 175.900 0.076 0.000 1.133 48 Y CA 0.066 58.221 58.100 0.091 0.000 1.283 48 Y CB -0.916 37.650 38.460 0.177 0.000 1.001 48 Y HN 0.485 nan 8.280 nan 0.000 0.555 49 Q N -0.211 119.669 119.800 0.133 0.000 2.460 49 Q HA -0.257 3.926 4.340 -0.261 0.000 0.248 49 Q C -0.081 175.987 176.000 0.115 0.000 0.847 49 Q CA 0.858 56.718 55.803 0.095 0.000 1.214 49 Q CB -2.032 26.782 28.738 0.127 0.000 1.523 49 Q HN 0.677 nan 8.270 nan 0.000 0.602 50 N N -1.656 117.130 118.700 0.143 0.000 2.240 50 N HA 0.099 4.683 4.740 -0.261 0.000 0.240 50 N C 0.510 176.086 175.510 0.109 0.000 1.277 50 N CA -0.061 53.060 53.050 0.119 0.000 0.873 50 N CB 0.303 38.861 38.487 0.119 0.000 1.222 50 N HN 0.195 nan 8.380 nan 0.000 0.507 51 E N 0.476 120.744 120.200 0.112 0.000 2.153 51 E HA -0.180 4.013 4.350 -0.261 0.000 0.194 51 E C 0.999 177.639 176.600 0.066 0.000 0.988 51 E CA 0.838 57.294 56.400 0.094 0.000 0.811 51 E CB -0.049 29.710 29.700 0.097 0.000 0.746 51 E HN 0.358 nan 8.360 nan 0.000 0.466 52 N N 1.356 120.095 118.700 0.065 0.000 2.069 52 N HA -0.207 4.376 4.740 -0.261 0.000 0.191 52 N C 1.467 176.997 175.510 0.034 0.000 1.031 52 N CA 1.611 54.688 53.050 0.045 0.000 0.852 52 N CB 0.042 38.557 38.487 0.047 0.000 1.018 52 N HN 0.065 nan 8.380 nan 0.000 0.423 53 E N -0.628 119.595 120.200 0.039 0.000 2.107 53 E HA -0.034 4.159 4.350 -0.261 0.000 0.191 53 E C 2.083 178.697 176.600 0.023 0.000 0.982 53 E CA 0.583 57.000 56.400 0.027 0.000 0.809 53 E CB -0.201 29.516 29.700 0.029 0.000 0.756 53 E HN 0.123 nan 8.360 nan 0.000 0.459 54 V N 0.747 120.682 119.914 0.035 0.000 2.287 54 V HA -0.259 3.704 4.120 -0.261 0.000 0.248 54 V C 2.292 178.394 176.094 0.014 0.000 1.053 54 V CA 2.124 64.442 62.300 0.029 0.000 1.027 54 V CB -1.183 30.672 31.823 0.053 0.000 0.646 54 V HN 0.463 nan 8.190 nan 0.000 0.447 55 G N -0.325 108.484 108.800 0.015 0.000 2.442 55 G HA2 -0.220 3.583 3.960 -0.261 0.000 0.219 55 G HA3 -0.220 3.583 3.960 -0.261 0.000 0.219 55 G C 1.668 176.565 174.900 -0.005 0.000 1.141 55 G CA 1.208 46.307 45.100 -0.001 0.000 0.763 55 G HN 0.390 nan 8.290 nan 0.000 0.554 56 V N 1.536 121.450 119.914 0.001 0.000 2.324 56 V HA -0.210 3.754 4.120 -0.261 0.000 0.250 56 V C 3.314 179.403 176.094 -0.007 0.000 1.060 56 V CA 2.176 64.475 62.300 -0.002 0.000 1.042 56 V CB -0.920 30.903 31.823 0.001 0.000 0.650 56 V HN 0.502 nan 8.190 nan 0.000 0.450 57 A N -0.172 122.643 122.820 -0.007 0.000 1.873 57 A HA -0.152 4.011 4.320 -0.261 0.000 0.215 57 A C 2.178 179.753 177.584 -0.014 0.000 1.186 57 A CA 1.864 53.894 52.037 -0.012 0.000 0.616 57 A CB -0.530 18.460 19.000 -0.016 0.000 0.823 57 A HN 0.496 nan 8.150 nan 0.000 0.442 58 I N -0.340 120.222 120.570 -0.014 0.000 2.163 58 I HA -0.319 3.695 4.170 -0.261 0.000 0.243 58 I C 2.687 178.792 176.117 -0.020 0.000 1.085 58 I CA 1.400 62.690 61.300 -0.017 0.000 1.347 58 I CB -0.391 37.595 38.000 -0.023 0.000 1.044 58 I HN 0.311 nan 8.210 nan 0.000 0.408 59 Q N 0.395 120.183 119.800 -0.020 0.000 2.124 59 Q HA -0.258 3.926 4.340 -0.261 0.000 0.202 59 Q C 1.976 177.967 176.000 -0.014 0.000 0.977 59 Q CA 1.596 57.387 55.803 -0.020 0.000 0.850 59 Q CB -0.529 28.199 28.738 -0.018 0.000 0.901 59 Q HN 0.603 nan 8.270 nan 0.000 0.429 60 E N 0.520 120.713 120.200 -0.012 0.000 2.051 60 E HA -0.188 4.005 4.350 -0.261 0.000 0.192 60 E C 1.563 178.157 176.600 -0.009 0.000 0.991 60 E CA 0.988 57.383 56.400 -0.009 0.000 0.799 60 E CB 0.234 29.929 29.700 -0.009 0.000 0.748 60 E HN 0.034 nan 8.360 nan 0.000 0.449 61 K N 0.393 120.786 120.400 -0.010 0.000 2.148 61 K HA -0.073 4.091 4.320 -0.261 0.000 0.204 61 K C 2.276 178.873 176.600 -0.006 0.000 1.050 61 K CA 0.604 56.886 56.287 -0.008 0.000 0.942 61 K CB -0.256 32.239 32.500 -0.009 0.000 0.724 61 K HN 0.298 nan 8.250 nan 0.000 0.446 62 L N 0.375 121.593 121.223 -0.008 0.000 2.017 62 L HA -0.111 4.072 4.340 -0.261 0.000 0.208 62 L C 2.796 179.663 176.870 -0.005 0.000 1.073 62 L CA 1.188 56.024 54.840 -0.007 0.000 0.745 62 L CB -0.395 41.656 42.059 -0.014 0.000 0.894 62 L HN 0.160 nan 8.230 nan 0.000 0.432 63 R N 0.560 121.056 120.500 -0.007 0.000 2.096 63 R HA -0.160 4.023 4.340 -0.261 0.000 0.235 63 R C 1.358 177.656 176.300 -0.003 0.000 1.127 63 R CA 1.449 57.546 56.100 -0.005 0.000 0.968 63 R CB 0.045 30.342 30.300 -0.006 0.000 0.861 63 R HN 0.432 nan 8.270 nan 0.000 0.440 64 E N 0.173 120.370 120.200 -0.004 0.000 2.465 64 E HA 0.013 4.207 4.350 -0.261 0.000 0.195 64 E C -0.534 176.065 176.600 -0.001 0.000 1.028 64 E CA -0.098 56.300 56.400 -0.002 0.000 0.899 64 E CB 0.610 30.308 29.700 -0.003 0.000 1.032 64 E HN 0.285 nan 8.360 nan 0.000 0.468 65 Q N -0.737 119.062 119.800 -0.001 0.000 2.493 65 Q HA -0.178 4.005 4.340 -0.261 0.000 0.278 65 Q C 0.923 176.923 176.000 0.001 0.000 1.216 65 Q CA 0.181 55.985 55.803 0.001 0.000 0.875 65 Q CB -2.044 26.695 28.738 0.002 0.000 1.262 65 Q HN 0.190 nan 8.270 nan 0.000 0.468 66 V N -1.114 118.799 119.914 -0.001 0.000 2.453 66 V HA -0.011 3.952 4.120 -0.261 0.000 0.247 66 V C 0.892 176.987 176.094 0.001 0.000 1.048 66 V CA 1.696 63.995 62.300 -0.001 0.000 1.049 66 V CB 0.781 32.601 31.823 -0.005 0.000 0.672 66 V HN 0.365 nan 8.190 nan 0.000 0.457 67 V N -0.395 119.521 119.914 0.004 0.000 2.969 67 V HA 0.418 4.381 4.120 -0.261 0.000 0.304 67 V C -0.950 175.151 176.094 0.013 0.000 1.192 67 V CA -1.086 61.220 62.300 0.010 0.000 0.962 67 V CB 2.422 34.253 31.823 0.013 0.000 1.045 67 V HN 0.297 nan 8.190 nan 0.000 0.428 68 K N 2.995 123.406 120.400 0.019 0.000 2.154 68 K HA 0.397 4.561 4.320 -0.261 0.000 0.264 68 K C 0.817 177.435 176.600 0.029 0.000 1.008 68 K CA -0.554 55.746 56.287 0.022 0.000 0.937 68 K CB 1.116 33.631 32.500 0.025 0.000 1.002 68 K HN 0.630 nan 8.250 nan 0.000 0.469 69 R N 2.393 122.910 120.500 0.028 0.000 2.105 69 R HA -0.201 3.982 4.340 -0.261 0.000 0.239 69 R C 1.820 178.164 176.300 0.073 0.000 1.135 69 R CA 2.179 58.295 56.100 0.027 0.000 0.967 69 R CB -0.231 30.083 30.300 0.024 0.000 0.861 69 R HN 0.821 nan 8.270 nan 0.000 0.442 70 E N 0.267 120.521 120.200 0.090 0.000 2.268 70 E HA -0.213 3.981 4.350 -0.261 0.000 0.195 70 E C 0.947 177.607 176.600 0.100 0.000 0.995 70 E CA 1.484 57.947 56.400 0.106 0.000 0.836 70 E CB -0.127 29.615 29.700 0.070 0.000 0.763 70 E HN 0.600 nan 8.360 nan 0.000 0.491 71 E N 0.483 120.731 120.200 0.080 0.000 2.435 71 E HA 0.139 4.332 4.350 -0.261 0.000 0.195 71 E C 0.389 177.057 176.600 0.113 0.000 1.029 71 E CA -0.048 56.402 56.400 0.083 0.000 0.865 71 E CB 0.273 30.006 29.700 0.056 0.000 0.833 71 E HN 0.270 nan 8.360 nan 0.000 0.510 72 L N 0.588 121.875 121.223 0.106 0.000 2.379 72 L HA 0.353 4.536 4.340 -0.261 0.000 0.269 72 L C -0.559 176.411 176.870 0.167 0.000 1.084 72 L CA -0.723 54.193 54.840 0.126 0.000 0.802 72 L CB 0.826 42.918 42.059 0.055 0.000 1.175 72 L HN -0.040 nan 8.230 nan 0.000 0.448 73 F N 3.843 123.834 119.950 0.068 0.000 2.646 73 F HA 0.474 4.872 4.527 -0.216 0.000 0.364 73 F C -0.675 175.152 175.800 0.044 0.000 1.137 73 F CA -0.656 57.358 58.000 0.023 0.000 1.085 73 F CB 0.687 39.659 39.000 -0.046 0.000 1.331 73 F HN 0.071 nan 8.300 nan 0.000 0.472 74 I N 6.710 127.208 120.570 -0.120 0.000 2.354 74 I HA 0.427 4.441 4.170 -0.261 0.000 0.292 74 I C -0.448 175.646 176.117 -0.038 0.000 0.989 74 I CA -0.949 60.346 61.300 -0.007 0.000 1.188 74 I CB 1.236 39.184 38.000 -0.087 0.000 1.342 74 I HN 0.124 nan 8.210 nan 0.000 0.457 75 V N 5.125 125.120 119.914 0.135 0.000 2.555 75 V HA 0.675 4.638 4.120 -0.261 0.000 0.302 75 V C 0.158 176.327 176.094 0.124 0.000 1.038 75 V CA -0.341 62.047 62.300 0.147 0.000 0.887 75 V CB 1.904 33.891 31.823 0.274 0.000 0.991 75 V HN 0.912 nan 8.190 nan 0.000 0.434 76 S N 3.355 119.138 115.700 0.138 0.000 2.806 76 S HA 0.787 5.100 4.470 -0.261 0.000 0.306 76 S C -1.540 173.099 174.600 0.066 0.000 1.167 76 S CA -0.812 57.463 58.200 0.125 0.000 0.847 76 S CB 2.073 65.368 63.200 0.158 0.000 1.216 76 S HN 0.730 nan 8.310 nan 0.000 0.532 77 K N 0.925 121.268 120.400 -0.095 0.000 2.523 77 K HA 0.448 4.611 4.320 -0.261 0.000 0.257 77 K C -1.772 174.639 176.600 -0.315 0.000 0.932 77 K CA -0.784 55.236 56.287 -0.444 0.000 0.812 77 K CB 1.905 34.068 32.500 -0.560 0.000 1.326 77 K HN 0.421 nan 8.250 nan 0.000 0.433 78 L N 3.308 124.196 121.223 -0.557 0.000 2.315 78 L HA 0.242 4.425 4.340 -0.261 0.000 0.283 78 L C -0.261 176.709 176.870 0.167 0.000 1.089 78 L CA -0.025 54.725 54.840 -0.150 0.000 0.833 78 L CB 0.220 42.124 42.059 -0.258 0.000 1.170 78 L HN 0.645 nan 8.230 nan 0.000 0.442 79 W N 5.757 127.150 121.300 0.156 0.000 2.093 79 W HA 0.088 4.584 4.660 -0.272 0.000 0.352 79 W C 0.770 177.357 176.519 0.114 0.000 1.294 79 W CA -0.839 56.589 57.345 0.139 0.000 1.290 79 W CB 1.314 30.830 29.460 0.094 0.000 1.149 79 W HN 0.653 nan 8.180 nan 0.000 0.606 80 C N 1.218 119.368 119.300 -1.916 0.000 2.419 80 C HA -0.183 4.120 4.460 -0.261 0.000 0.281 80 C C 2.448 176.761 174.990 -1.128 0.000 1.336 80 C CA 1.768 59.720 59.018 -1.777 0.000 1.770 80 C CB -1.730 24.298 27.740 -2.853 0.000 1.929 80 C HN 0.728 nan 8.230 nan 0.000 0.509 81 T N -3.219 110.910 114.554 -0.709 0.000 3.194 81 T HA 0.029 4.222 4.350 -0.261 0.000 0.251 81 T C 0.479 174.923 174.700 -0.426 0.000 1.132 81 T CA 0.636 62.507 62.100 -0.381 0.000 1.028 81 T CB -0.566 68.189 68.868 -0.188 0.000 0.976 81 T HN 0.628 nan 8.240 nan 0.000 0.535 82 Y N -0.553 119.751 120.300 0.007 0.000 2.706 82 Y HA 0.423 4.825 4.550 -0.246 0.000 0.255 82 Y C 1.771 177.757 175.900 0.144 0.000 1.163 82 Y CA -1.312 56.845 58.100 0.094 0.000 1.174 82 Y CB -0.310 38.218 38.460 0.114 0.000 1.200 82 Y HN 0.405 nan 8.280 nan 0.000 0.544 83 H N -0.389 118.671 119.070 -0.017 0.000 2.470 83 H HA -0.001 4.400 4.556 -0.257 0.000 0.289 83 H C 0.387 175.731 175.328 0.027 0.000 1.033 83 H CA 0.147 56.190 56.048 -0.010 0.000 1.331 83 H CB 0.567 30.291 29.762 -0.063 0.000 1.414 83 H HN 0.275 nan 8.280 nan 0.000 0.545 84 E N 1.208 121.504 120.200 0.161 0.000 2.438 84 E HA -0.075 4.119 4.350 -0.261 0.000 0.261 84 E C 1.346 177.998 176.600 0.087 0.000 1.103 84 E CA 0.091 56.553 56.400 0.105 0.000 0.959 84 E CB 0.750 30.499 29.700 0.082 0.000 0.958 84 E HN 0.185 nan 8.360 nan 0.000 0.447 85 K N 1.316 121.752 120.400 0.060 0.000 2.034 85 K HA -0.200 3.963 4.320 -0.261 0.000 0.214 85 K C 1.561 178.186 176.600 0.042 0.000 1.051 85 K CA 1.887 58.198 56.287 0.040 0.000 0.931 85 K CB -0.417 32.102 32.500 0.031 0.000 0.715 85 K HN 0.624 nan 8.250 nan 0.000 0.446 86 G N 0.019 108.849 108.800 0.051 0.000 2.920 86 G HA2 0.020 3.823 3.960 -0.261 0.000 0.208 86 G HA3 0.020 3.823 3.960 -0.261 0.000 0.208 86 G C 1.131 176.073 174.900 0.070 0.000 1.159 86 G CA 0.023 45.153 45.100 0.049 0.000 0.784 86 G HN 0.246 nan 8.290 nan 0.000 0.535 87 L N -0.340 120.944 121.223 0.101 0.000 2.672 87 L HA 0.148 4.331 4.340 -0.261 0.000 0.236 87 L C 2.457 179.408 176.870 0.134 0.000 1.092 87 L CA -0.073 54.862 54.840 0.158 0.000 0.887 87 L CB 0.269 42.477 42.059 0.250 0.000 1.168 87 L HN -0.005 nan 8.230 nan 0.000 0.502 88 V N 0.802 120.773 119.914 0.094 0.000 2.287 88 V HA -0.329 3.634 4.120 -0.261 0.000 0.248 88 V C 2.575 178.679 176.094 0.017 0.000 1.053 88 V CA 2.089 64.430 62.300 0.069 0.000 1.027 88 V CB -0.457 31.390 31.823 0.039 0.000 0.646 88 V HN 0.429 nan 8.190 nan 0.000 0.447 89 K N 0.138 120.532 120.400 -0.010 0.000 2.057 89 K HA -0.144 4.019 4.320 -0.261 0.000 0.207 89 K C 2.161 178.711 176.600 -0.084 0.000 1.049 89 K CA 1.604 57.858 56.287 -0.056 0.000 0.931 89 K CB -0.590 31.881 32.500 -0.048 0.000 0.714 89 K HN 0.503 nan 8.250 nan 0.000 0.440 90 G N 0.296 109.062 108.800 -0.056 0.000 2.432 90 G HA2 -0.238 3.566 3.960 -0.261 0.000 0.219 90 G HA3 -0.238 3.566 3.960 -0.261 0.000 0.219 90 G C 1.530 176.330 174.900 -0.168 0.000 1.135 90 G CA 0.860 45.912 45.100 -0.080 0.000 0.767 90 G HN 0.431 nan 8.290 nan 0.000 0.550 91 A N 0.008 122.694 122.820 -0.224 0.000 1.877 91 A HA -0.130 4.034 4.320 -0.261 0.000 0.216 91 A C 2.590 180.017 177.584 -0.261 0.000 1.186 91 A CA 1.810 53.591 52.037 -0.426 0.000 0.620 91 A CB -1.249 17.426 19.000 -0.541 0.000 0.822 91 A HN 0.505 nan 8.150 nan 0.000 0.443 92 C N -0.533 118.650 119.300 -0.195 0.000 2.429 92 C HA -0.149 4.154 4.460 -0.261 0.000 0.277 92 C C 2.802 177.600 174.990 -0.319 0.000 1.262 92 C CA 1.666 60.431 59.018 -0.421 0.000 1.733 92 C CB -1.480 25.897 27.740 -0.604 0.000 2.010 92 C HN 0.692 nan 8.230 nan 0.000 0.483 93 Q N 0.113 119.778 119.800 -0.225 0.000 2.167 93 Q HA -0.197 3.986 4.340 -0.261 0.000 0.202 93 Q C 2.198 178.117 176.000 -0.135 0.000 0.970 93 Q CA 1.688 57.392 55.803 -0.165 0.000 0.855 93 Q CB -0.172 28.494 28.738 -0.120 0.000 0.911 93 Q HN 0.559 nan 8.270 nan 0.000 0.438 94 K N 0.491 120.800 120.400 -0.153 0.000 2.063 94 K HA -0.120 4.043 4.320 -0.261 0.000 0.208 94 K C 1.924 178.480 176.600 -0.074 0.000 1.048 94 K CA 1.878 58.095 56.287 -0.116 0.000 0.928 94 K CB -0.608 31.786 32.500 -0.177 0.000 0.713 94 K HN 0.036 nan 8.250 nan 0.000 0.442 95 T N 1.310 115.801 114.554 -0.105 0.000 2.684 95 T HA -0.095 4.099 4.350 -0.261 0.000 0.267 95 T C 1.703 176.364 174.700 -0.065 0.000 1.036 95 T CA 1.605 63.681 62.100 -0.040 0.000 1.148 95 T CB -0.239 68.610 68.868 -0.031 0.000 0.863 95 T HN 0.141 nan 8.240 nan 0.000 0.436 96 L N 0.698 121.849 121.223 -0.120 0.000 2.042 96 L HA -0.134 4.050 4.340 -0.261 0.000 0.210 96 L C 2.862 179.688 176.870 -0.074 0.000 1.076 96 L CA 1.064 55.835 54.840 -0.114 0.000 0.749 96 L CB -0.551 41.425 42.059 -0.137 0.000 0.893 96 L HN 0.236 nan 8.230 nan 0.000 0.432 97 S N -0.475 115.189 115.700 -0.059 0.000 2.368 97 S HA -0.185 4.129 4.470 -0.261 0.000 0.225 97 S C 1.545 176.135 174.600 -0.016 0.000 1.030 97 S CA 1.374 59.553 58.200 -0.035 0.000 0.999 97 S CB -0.272 62.911 63.200 -0.028 0.000 0.844 97 S HN 0.436 nan 8.310 nan 0.000 0.459 98 D N 1.522 121.922 120.400 0.000 0.000 2.117 98 D HA -0.026 4.457 4.640 -0.261 0.000 0.197 98 D C 1.764 178.069 176.300 0.008 0.000 0.987 98 D CA 0.823 54.836 54.000 0.022 0.000 0.829 98 D CB -0.342 40.494 40.800 0.059 0.000 0.961 98 D HN 0.314 nan 8.370 nan 0.000 0.460 99 L N -0.113 121.104 121.223 -0.009 0.000 2.376 99 L HA -0.009 4.174 4.340 -0.261 0.000 0.219 99 L C 0.634 177.480 176.870 -0.041 0.000 1.133 99 L CA 0.444 55.270 54.840 -0.023 0.000 0.816 99 L CB -0.284 41.752 42.059 -0.039 0.000 0.933 99 L HN 0.013 nan 8.230 nan 0.000 0.449 100 K N -0.050 120.324 120.400 -0.043 0.000 3.192 100 K HA -0.159 4.004 4.320 -0.261 0.000 0.278 100 K C -0.481 176.076 176.600 -0.070 0.000 1.164 100 K CA 0.353 56.613 56.287 -0.046 0.000 0.816 100 K CB -1.821 30.660 32.500 -0.031 0.000 1.256 100 K HN 0.236 nan 8.250 nan 0.000 0.497 101 L N -0.070 121.094 121.223 -0.099 0.000 2.334 101 L HA 0.297 4.480 4.340 -0.261 0.000 0.270 101 L C 1.186 177.981 176.870 -0.125 0.000 1.018 101 L CA -0.875 53.873 54.840 -0.153 0.000 0.811 101 L CB 1.143 43.062 42.059 -0.232 0.000 1.271 101 L HN -0.007 nan 8.230 nan 0.000 0.443 102 D N -0.155 120.171 120.400 -0.123 0.000 2.271 102 D HA 0.029 4.512 4.640 -0.261 0.000 0.206 102 D C -0.487 175.830 176.300 0.029 0.000 0.967 102 D CA 1.178 55.164 54.000 -0.024 0.000 0.867 102 D CB 0.401 41.233 40.800 0.053 0.000 0.960 102 D HN 0.422 nan 8.370 nan 0.000 0.509 103 Y N -1.447 118.784 120.300 -0.116 0.000 2.597 103 Y HA 0.560 4.914 4.550 -0.326 0.000 0.340 103 Y C -1.379 174.423 175.900 -0.163 0.000 1.097 103 Y CA -1.410 56.601 58.100 -0.148 0.000 1.037 103 Y CB 0.737 39.110 38.460 -0.146 0.000 1.305 103 Y HN -0.360 nan 8.280 nan 0.000 0.463 104 L N 2.743 123.922 121.223 -0.072 0.000 2.325 104 L HA 0.353 4.536 4.340 -0.261 0.000 0.279 104 L C 0.464 177.298 176.870 -0.060 0.000 1.054 104 L CA -0.610 54.141 54.840 -0.147 0.000 0.804 104 L CB 1.328 43.308 42.059 -0.131 0.000 1.200 104 L HN 0.825 nan 8.230 nan 0.000 0.436 105 D N 1.504 121.735 120.400 -0.281 0.000 2.178 105 D HA -0.026 4.457 4.640 -0.261 0.000 0.202 105 D C 0.017 176.067 176.300 -0.416 0.000 0.974 105 D CA 1.465 55.129 54.000 -0.560 0.000 0.841 105 D CB 0.537 40.400 40.800 -1.562 0.000 0.953 105 D HN 0.102 nan 8.370 nan 0.000 0.478 106 L N -0.427 120.670 121.223 -0.210 0.000 2.513 106 L HA 0.342 4.525 4.340 -0.261 0.000 0.261 106 L C -2.097 174.839 176.870 0.110 0.000 0.945 106 L CA -0.906 53.941 54.840 0.013 0.000 0.848 106 L CB 2.206 44.360 42.059 0.158 0.000 1.334 106 L HN -0.227 nan 8.230 nan 0.000 0.407 107 Y N 4.850 125.116 120.300 -0.057 0.000 2.373 107 Y HA 0.749 5.251 4.550 -0.080 0.000 0.336 107 Y C -1.564 174.305 175.900 -0.052 0.000 0.979 107 Y CA -0.968 57.091 58.100 -0.068 0.000 1.080 107 Y CB 1.561 39.963 38.460 -0.097 0.000 1.190 107 Y HN 0.582 nan 8.280 nan 0.000 0.446 108 L N 6.499 127.525 121.223 -0.328 0.000 2.334 108 L HA 0.538 4.721 4.340 -0.261 0.000 0.273 108 L C -0.354 176.275 176.870 -0.402 0.000 1.013 108 L CA -1.117 53.556 54.840 -0.279 0.000 0.816 108 L CB 2.014 43.947 42.059 -0.211 0.000 1.278 108 L HN 0.535 nan 8.230 nan 0.000 0.431 109 I N 1.757 122.203 120.570 -0.207 0.000 2.494 109 I HA -0.069 3.944 4.170 -0.261 0.000 0.289 109 I C 1.299 177.406 176.117 -0.016 0.000 1.106 109 I CA 0.242 61.478 61.300 -0.106 0.000 1.369 109 I CB 0.356 38.376 38.000 0.033 0.000 1.410 109 I HN 0.714 nan 8.210 nan 0.000 0.523 110 H N 5.841 124.848 119.070 -0.105 0.000 2.357 110 H HA -0.058 4.345 4.556 -0.256 0.000 0.301 110 H C -0.289 174.834 175.328 -0.341 0.000 1.082 110 H CA 1.193 57.161 56.048 -0.134 0.000 1.342 110 H CB 0.431 30.243 29.762 0.082 0.000 1.389 110 H HN 0.533 nan 8.280 nan 0.000 0.511 111 W N -1.184 120.158 121.300 0.070 0.000 3.033 111 W HA 0.282 4.786 4.660 -0.259 0.000 0.336 111 W C -1.935 174.556 176.519 -0.048 0.000 1.173 111 W CA -2.228 55.087 57.345 -0.051 0.000 1.185 111 W CB 1.286 30.543 29.460 -0.340 0.000 1.425 111 W HN -0.135 nan 8.180 nan 0.000 0.536 112 P HA 0.004 nan 4.420 nan 0.000 0.249 112 P C 0.227 177.390 177.300 -0.228 0.000 1.241 112 P CA 0.558 63.431 63.100 -0.378 0.000 0.781 112 P CB 0.024 31.118 31.700 -1.009 0.000 1.088 113 T N -2.367 111.990 114.554 -0.328 0.000 2.767 113 T HA 0.631 4.824 4.350 -0.261 0.000 0.284 113 T C 0.531 174.694 174.700 -0.896 0.000 0.973 113 T CA -0.775 60.931 62.100 -0.655 0.000 0.996 113 T CB 1.851 70.242 68.868 -0.796 0.000 0.927 113 T HN -0.016 nan 8.240 nan 0.000 0.456 114 G N 2.471 110.951 108.800 -0.534 0.000 2.377 114 G HA2 0.587 4.390 3.960 -0.261 0.000 0.299 114 G HA3 0.587 4.390 3.960 -0.261 0.000 0.299 114 G C -1.033 173.843 174.900 -0.040 0.000 1.150 114 G CA -0.598 44.118 45.100 -0.639 0.000 0.847 114 G HN 0.562 nan 8.290 nan 0.000 0.501 115 F N 0.052 119.822 119.950 -0.300 0.000 2.523 115 F HA 0.505 4.880 4.527 -0.254 0.000 0.329 115 F C 0.715 176.450 175.800 -0.108 0.000 1.061 115 F CA -2.122 55.787 58.000 -0.152 0.000 0.967 115 F CB 1.722 40.595 39.000 -0.210 0.000 1.218 115 F HN 0.365 nan 8.300 nan 0.000 0.480 116 K N 3.889 124.379 120.400 0.150 0.000 2.511 116 K HA 0.045 4.208 4.320 -0.261 0.000 0.280 116 K C -2.475 174.156 176.600 0.052 0.000 1.008 116 K CA -0.921 55.408 56.287 0.070 0.000 1.050 116 K CB 0.181 32.706 32.500 0.042 0.000 0.889 116 K HN 0.211 nan 8.250 nan 0.000 0.484 117 P HA 0.238 nan 4.420 nan 0.000 0.274 117 P C -0.211 177.092 177.300 0.006 0.000 1.231 117 P CA -0.148 62.941 63.100 -0.018 0.000 0.790 117 P CB 1.229 32.925 31.700 -0.007 0.000 0.951 118 G N 0.671 109.468 108.800 -0.005 0.000 2.356 118 G HA2 -0.005 3.798 3.960 -0.261 0.000 0.288 118 G HA3 -0.005 3.798 3.960 -0.261 0.000 0.288 118 G C 0.213 175.132 174.900 0.033 0.000 1.302 118 G CA -0.566 44.548 45.100 0.023 0.000 0.887 118 G HN 0.284 nan 8.290 nan 0.000 0.521 119 K N 0.008 120.423 120.400 0.025 0.000 2.097 119 K HA 0.018 4.182 4.320 -0.261 0.000 0.205 119 K C 0.688 177.248 176.600 -0.066 0.000 1.050 119 K CA 0.895 57.178 56.287 -0.006 0.000 0.938 119 K CB 0.001 32.488 32.500 -0.021 0.000 0.718 119 K HN 0.505 nan 8.250 nan 0.000 0.442 120 E N 0.567 120.766 120.200 -0.003 0.000 2.316 120 E HA -0.010 4.183 4.350 -0.261 0.000 0.275 120 E C 0.235 176.950 176.600 0.191 0.000 1.029 120 E CA -0.419 55.998 56.400 0.028 0.000 0.871 120 E CB 0.434 30.180 29.700 0.076 0.000 1.022 120 E HN 0.030 nan 8.360 nan 0.000 0.418 121 F N 1.392 121.448 119.950 0.176 0.000 2.293 121 F HA -0.010 4.363 4.527 -0.256 0.000 0.300 121 F C 0.692 176.607 175.800 0.192 0.000 1.086 121 F CA 0.604 58.719 58.000 0.191 0.000 1.375 121 F CB -0.021 38.929 39.000 -0.082 0.000 1.045 121 F HN 0.349 nan 8.300 nan 0.000 0.516 122 F N 1.507 121.697 119.950 0.399 0.000 2.686 122 F HA 0.341 4.714 4.527 -0.258 0.000 0.365 122 F C -2.357 173.448 175.800 0.008 0.000 1.196 122 F CA -2.782 55.321 58.000 0.172 0.000 1.198 122 F CB 0.383 39.445 39.000 0.104 0.000 1.454 122 F HN -0.285 nan 8.300 nan 0.000 0.539 123 P HA 0.196 nan 4.420 nan 0.000 0.271 123 P C -0.678 176.605 177.300 -0.028 0.000 1.220 123 P CA 0.190 63.313 63.100 0.037 0.000 0.768 123 P CB 1.487 33.206 31.700 0.032 0.000 0.848 124 L N 2.734 123.949 121.223 -0.014 0.000 2.342 124 L HA 0.394 4.577 4.340 -0.261 0.000 0.271 124 L C 0.864 177.715 176.870 -0.031 0.000 1.008 124 L CA -1.128 53.690 54.840 -0.037 0.000 0.818 124 L CB 1.497 43.539 42.059 -0.028 0.000 1.296 124 L HN 0.350 nan 8.230 nan 0.000 0.427 125 D N -0.071 120.305 120.400 -0.039 0.000 2.398 125 D HA 0.009 4.493 4.640 -0.261 0.000 0.247 125 D C 0.571 176.855 176.300 -0.026 0.000 1.227 125 D CA -0.381 53.601 54.000 -0.030 0.000 0.980 125 D CB 0.717 41.497 40.800 -0.034 0.000 1.106 125 D HN 0.342 nan 8.370 nan 0.000 0.493 126 E N -0.808 119.379 120.200 -0.021 0.000 2.409 126 E HA -0.107 4.086 4.350 -0.261 0.000 0.198 126 E C 1.444 178.031 176.600 -0.021 0.000 1.024 126 E CA 0.795 57.185 56.400 -0.018 0.000 0.861 126 E CB -0.288 29.403 29.700 -0.015 0.000 0.788 126 E HN 0.549 nan 8.360 nan 0.000 0.521 127 S N -1.156 114.529 115.700 -0.026 0.000 2.556 127 S HA 0.242 4.555 4.470 -0.261 0.000 0.216 127 S C 1.397 175.976 174.600 -0.036 0.000 0.970 127 S CA 0.690 58.873 58.200 -0.029 0.000 0.912 127 S CB 0.331 63.514 63.200 -0.029 0.000 0.790 127 S HN 0.236 nan 8.310 nan 0.000 0.504 128 G N 1.394 110.170 108.800 -0.040 0.000 2.175 128 G HA2 -0.213 3.591 3.960 -0.261 0.000 0.244 128 G HA3 -0.213 3.591 3.960 -0.261 0.000 0.244 128 G C -0.246 174.615 174.900 -0.066 0.000 0.982 128 G CA -0.123 44.947 45.100 -0.049 0.000 0.641 128 G HN 0.560 nan 8.290 nan 0.000 0.527 129 N N 0.250 118.911 118.700 -0.065 0.000 2.529 129 N HA 0.372 4.955 4.740 -0.261 0.000 0.278 129 N C 0.472 175.922 175.510 -0.100 0.000 1.146 129 N CA -0.150 52.852 53.050 -0.080 0.000 0.980 129 N CB 2.223 40.669 38.487 -0.067 0.000 1.124 129 N HN 0.164 nan 8.380 nan 0.000 0.458 130 V N 2.128 121.955 119.914 -0.144 0.000 2.763 130 V HA -0.023 3.940 4.120 -0.261 0.000 0.306 130 V C -0.049 175.952 176.094 -0.155 0.000 1.059 130 V CA -0.105 62.056 62.300 -0.232 0.000 1.138 130 V CB 0.875 32.401 31.823 -0.494 0.000 0.940 130 V HN 0.303 nan 8.190 nan 0.000 0.489 131 V N 9.468 129.297 119.914 -0.141 0.000 2.385 131 V HA 0.303 4.266 4.120 -0.261 0.000 0.269 131 V C -2.102 173.978 176.094 -0.023 0.000 1.043 131 V CA -1.413 60.846 62.300 -0.069 0.000 0.906 131 V CB 1.109 32.908 31.823 -0.040 0.000 0.995 131 V HN 0.841 nan 8.190 nan 0.000 0.467 132 P HA 0.228 nan 4.420 nan 0.000 0.274 132 P C -0.364 176.964 177.300 0.046 0.000 1.237 132 P CA -0.209 62.904 63.100 0.021 0.000 0.793 132 P CB 0.628 32.169 31.700 -0.266 0.000 0.977 133 S N -0.284 115.483 115.700 0.111 0.000 2.617 133 S HA 0.295 4.608 4.470 -0.261 0.000 0.283 133 S C 0.502 175.127 174.600 0.041 0.000 1.189 133 S CA -0.478 57.760 58.200 0.063 0.000 1.036 133 S CB 0.678 63.920 63.200 0.069 0.000 1.014 133 S HN 0.482 nan 8.310 nan 0.000 0.522 134 D N 0.005 120.420 120.400 0.025 0.000 2.324 134 D HA 0.008 4.492 4.640 -0.261 0.000 0.235 134 D C 0.731 177.058 176.300 0.044 0.000 1.095 134 D CA -0.047 53.963 54.000 0.017 0.000 0.871 134 D CB -0.985 39.818 40.800 0.005 0.000 0.906 134 D HN 0.629 nan 8.370 nan 0.000 0.522 135 T N -1.225 113.372 114.554 0.073 0.000 2.834 135 T HA 0.041 4.234 4.350 -0.261 0.000 0.298 135 T C 0.377 175.137 174.700 0.099 0.000 0.966 135 T CA -1.001 61.150 62.100 0.085 0.000 1.141 135 T CB 0.771 69.704 68.868 0.109 0.000 0.905 135 T HN 0.029 nan 8.240 nan 0.000 0.535 136 N N 2.275 121.024 118.700 0.080 0.000 2.483 136 N HA -0.005 4.578 4.740 -0.261 0.000 0.264 136 N C 0.971 176.542 175.510 0.101 0.000 1.197 136 N CA -0.377 52.722 53.050 0.081 0.000 0.927 136 N CB 0.662 39.186 38.487 0.061 0.000 1.065 136 N HN 0.706 nan 8.380 nan 0.000 0.461 137 I N 5.121 125.756 120.570 0.108 0.000 2.361 137 I HA -0.203 3.810 4.170 -0.261 0.000 0.251 137 I C 2.024 178.239 176.117 0.163 0.000 1.133 137 I CA 0.978 62.357 61.300 0.131 0.000 1.413 137 I CB -0.025 38.038 38.000 0.104 0.000 1.073 137 I HN 0.636 nan 8.210 nan 0.000 0.424 138 L N 0.027 121.332 121.223 0.137 0.000 2.051 138 L HA -0.311 3.873 4.340 -0.261 0.000 0.214 138 L C 2.094 179.062 176.870 0.164 0.000 1.076 138 L CA 1.708 56.642 54.840 0.155 0.000 0.758 138 L CB -1.128 40.989 42.059 0.098 0.000 0.890 138 L HN 0.276 nan 8.230 nan 0.000 0.433 139 D N -0.722 119.745 120.400 0.113 0.000 2.144 139 D HA -0.127 4.357 4.640 -0.261 0.000 0.200 139 D C 2.201 178.548 176.300 0.077 0.000 0.978 139 D CA 1.603 55.655 54.000 0.087 0.000 0.833 139 D CB -0.236 40.604 40.800 0.067 0.000 0.961 139 D HN 0.300 nan 8.370 nan 0.000 0.470 140 T N 0.248 114.849 114.554 0.078 0.000 2.788 140 T HA -0.165 4.028 4.350 -0.261 0.000 0.268 140 T C 1.649 176.377 174.700 0.047 0.000 1.044 140 T CA 0.641 62.745 62.100 0.005 0.000 1.139 140 T CB -0.265 68.525 68.868 -0.131 0.000 0.867 140 T HN 0.374 nan 8.240 nan 0.000 0.454 141 W N 1.894 123.177 121.300 -0.028 0.000 2.358 141 W HA -0.148 4.370 4.660 -0.237 0.000 0.303 141 W C 2.562 179.080 176.519 -0.002 0.000 1.208 141 W CA 1.136 58.470 57.345 -0.019 0.000 1.274 141 W CB -0.384 29.078 29.460 0.003 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 0.954 123.798 122.820 0.039 0.000 1.908 142 A HA -0.162 4.001 4.320 -0.261 0.000 0.218 142 A C 2.118 179.617 177.584 -0.141 0.000 1.181 142 A CA 2.748 54.749 52.037 -0.060 0.000 0.627 142 A CB -1.324 17.690 19.000 0.023 0.000 0.818 142 A HN 0.325 nan 8.150 nan 0.000 0.445 143 A N -0.890 121.867 122.820 -0.105 0.000 1.933 143 A HA -0.132 4.031 4.320 -0.261 0.000 0.218 143 A C 2.171 179.652 177.584 -0.171 0.000 1.175 143 A CA 1.932 53.907 52.037 -0.103 0.000 0.628 143 A CB -0.473 18.495 19.000 -0.052 0.000 0.814 143 A HN 0.458 nan 8.150 nan 0.000 0.444 144 M N -0.442 118.979 119.600 -0.299 0.000 2.175 144 M HA -0.133 4.190 4.480 -0.261 0.000 0.264 144 M C 1.854 177.899 176.300 -0.425 0.000 1.063 144 M CA 1.416 56.481 55.300 -0.392 0.000 1.119 144 M CB -1.443 30.752 32.600 -0.676 0.000 1.377 144 M HN 0.536 nan 8.290 nan 0.000 0.415 145 E N 0.312 120.199 120.200 -0.522 0.000 2.118 145 E HA -0.196 3.997 4.350 -0.261 0.000 0.195 145 E C 1.900 178.455 176.600 -0.075 0.000 0.992 145 E CA 1.042 57.303 56.400 -0.232 0.000 0.804 145 E CB -0.119 29.464 29.700 -0.194 0.000 0.741 145 E HN 0.582 nan 8.360 nan 0.000 0.458 146 E N 0.650 120.783 120.200 -0.112 0.000 2.118 146 E HA -0.196 3.998 4.350 -0.261 0.000 0.195 146 E C 2.222 178.777 176.600 -0.075 0.000 0.992 146 E CA 0.790 57.151 56.400 -0.065 0.000 0.804 146 E CB -0.154 29.508 29.700 -0.063 0.000 0.741 146 E HN 0.327 nan 8.360 nan 0.000 0.458 147 L N 0.610 121.768 121.223 -0.109 0.000 2.083 147 L HA -0.167 4.016 4.340 -0.261 0.000 0.209 147 L C 2.513 179.302 176.870 -0.135 0.000 1.083 147 L CA 0.625 55.392 54.840 -0.121 0.000 0.752 147 L CB -0.513 41.469 42.059 -0.128 0.000 0.899 147 L HN 0.018 nan 8.230 nan 0.000 0.433 148 V N -0.231 119.588 119.914 -0.159 0.000 2.295 148 V HA -0.283 3.680 4.120 -0.261 0.000 0.246 148 V C 1.979 177.985 176.094 -0.148 0.000 1.049 148 V CA 1.919 64.087 62.300 -0.220 0.000 1.024 148 V CB -0.498 31.059 31.823 -0.442 0.000 0.648 148 V HN 0.434 nan 8.190 nan 0.000 0.447 149 D N -0.243 120.124 120.400 -0.055 0.000 2.310 149 D HA -0.107 4.376 4.640 -0.261 0.000 0.212 149 D C 1.941 178.217 176.300 -0.040 0.000 0.965 149 D CA 0.811 54.807 54.000 -0.007 0.000 0.879 149 D CB -0.040 40.794 40.800 0.056 0.000 0.921 149 D HN 0.596 nan 8.370 nan 0.000 0.510 150 E N -0.648 119.514 120.200 -0.063 0.000 2.474 150 E HA 0.220 4.413 4.350 -0.261 0.000 0.195 150 E C 1.224 177.777 176.600 -0.079 0.000 1.039 150 E CA 0.237 56.598 56.400 -0.066 0.000 0.881 150 E CB 0.623 30.282 29.700 -0.068 0.000 0.970 150 E HN 0.193 nan 8.360 nan 0.000 0.486 151 G N 1.164 109.906 108.800 -0.097 0.000 2.159 151 G HA2 -0.257 3.546 3.960 -0.261 0.000 0.256 151 G HA3 -0.257 3.546 3.960 -0.261 0.000 0.256 151 G C 0.880 175.724 174.900 -0.093 0.000 0.977 151 G CA 0.166 45.203 45.100 -0.106 0.000 0.652 151 G HN 0.191 nan 8.290 nan 0.000 0.531 152 L N -0.109 121.050 121.223 -0.107 0.000 2.240 152 L HA 0.296 4.479 4.340 -0.261 0.000 0.211 152 L C 1.660 178.463 176.870 -0.111 0.000 1.106 152 L CA 2.068 56.838 54.840 -0.117 0.000 0.793 152 L CB -1.042 40.911 42.059 -0.177 0.000 0.927 152 L HN 0.910 nan 8.230 nan 0.000 0.446 153 V N -4.566 115.274 119.914 -0.125 0.000 2.841 153 V HA 0.417 4.381 4.120 -0.261 0.000 0.310 153 V C 0.726 176.744 176.094 -0.127 0.000 1.090 153 V CA -0.989 61.247 62.300 -0.107 0.000 0.930 153 V CB 2.342 34.092 31.823 -0.121 0.000 1.014 153 V HN 0.008 nan 8.190 nan 0.000 0.425 154 K N 2.145 122.477 120.400 -0.113 0.000 2.243 154 K HA 0.578 4.742 4.320 -0.261 0.000 0.201 154 K C 0.616 177.130 176.600 -0.143 0.000 1.051 154 K CA 1.296 57.488 56.287 -0.158 0.000 0.970 154 K CB 0.612 33.009 32.500 -0.172 0.000 0.755 154 K HN 1.034 nan 8.250 nan 0.000 0.465 155 A N 1.238 123.998 122.820 -0.101 0.000 2.572 155 A HA 0.630 4.793 4.320 -0.261 0.000 0.295 155 A C -1.104 176.465 177.584 -0.025 0.000 1.072 155 A CA -0.940 51.061 52.037 -0.060 0.000 0.691 155 A CB 1.129 20.148 19.000 0.031 0.000 1.291 155 A HN 0.217 nan 8.150 nan 0.000 0.404 156 I N -1.106 119.463 120.570 -0.003 0.000 2.785 156 I HA 0.999 5.012 4.170 -0.261 0.000 0.302 156 I C 0.160 176.398 176.117 0.202 0.000 1.069 156 I CA -0.792 60.531 61.300 0.039 0.000 1.045 156 I CB 2.277 40.174 38.000 -0.172 0.000 1.236 156 I HN 0.949 nan 8.210 nan 0.000 0.429 157 G N 3.782 112.708 108.800 0.210 0.000 2.706 157 G HA2 0.705 4.508 3.960 -0.261 0.000 0.307 157 G HA3 0.705 4.508 3.960 -0.261 0.000 0.307 157 G C -1.299 173.636 174.900 0.059 0.000 1.307 157 G CA -0.813 44.396 45.100 0.182 0.000 0.790 157 G HN 0.975 nan 8.290 nan 0.000 0.503 158 I N -2.777 117.684 120.570 -0.181 0.000 3.042 158 I HA 0.902 4.915 4.170 -0.261 0.000 0.310 158 I C -0.832 175.119 176.117 -0.277 0.000 1.117 158 I CA -1.112 59.905 61.300 -0.472 0.000 1.003 158 I CB 2.277 39.538 38.000 -1.231 0.000 1.228 158 I HN 0.638 nan 8.210 nan 0.000 0.443 159 S N 2.086 117.664 115.700 -0.203 0.000 2.543 159 S HA 0.407 4.721 4.470 -0.261 0.000 0.271 159 S C -0.381 174.217 174.600 -0.003 0.000 1.148 159 S CA -0.507 57.645 58.200 -0.081 0.000 0.914 159 S CB 0.844 63.962 63.200 -0.135 0.000 1.096 159 S HN 0.937 nan 8.310 nan 0.000 0.471 160 N N 1.200 119.893 118.700 -0.011 0.000 2.741 160 N HA -0.153 4.430 4.740 -0.261 0.000 0.250 160 N C -1.117 174.459 175.510 0.110 0.000 1.115 160 N CA 0.886 53.904 53.050 -0.053 0.000 0.724 160 N CB -1.465 36.604 38.487 -0.696 0.000 1.090 160 N HN 0.444 nan 8.380 nan 0.000 0.558 161 F N 1.897 121.786 119.950 -0.102 0.000 2.404 161 F HA 0.266 4.641 4.527 -0.254 0.000 0.345 161 F C 1.461 177.248 175.800 -0.022 0.000 1.110 161 F CA -1.190 56.761 58.000 -0.082 0.000 1.130 161 F CB 0.686 39.633 39.000 -0.088 0.000 1.129 161 F HN 0.082 nan 8.300 nan 0.000 0.500 162 N N 1.580 120.322 118.700 0.069 0.000 2.366 162 N HA -0.002 4.581 4.740 -0.261 0.000 0.277 162 N C 1.253 176.831 175.510 0.114 0.000 1.275 162 N CA -0.015 53.090 53.050 0.092 0.000 0.964 162 N CB -0.160 38.350 38.487 0.038 0.000 1.167 162 N HN 0.700 nan 8.380 nan 0.000 0.568 163 H N -0.668 118.397 119.070 -0.008 0.000 2.326 163 H HA -0.074 4.325 4.556 -0.262 0.000 0.301 163 H C 1.742 177.006 175.328 -0.105 0.000 1.081 163 H CA 1.566 57.555 56.048 -0.098 0.000 1.334 163 H CB 0.007 29.657 29.762 -0.187 0.000 1.385 163 H HN 0.560 nan 8.280 nan 0.000 0.504 164 L N 0.746 121.794 121.223 -0.293 0.000 2.079 164 L HA -0.212 3.971 4.340 -0.261 0.000 0.210 164 L C 2.416 179.184 176.870 -0.169 0.000 1.081 164 L CA 1.466 56.129 54.840 -0.295 0.000 0.752 164 L CB -0.209 41.760 42.059 -0.149 0.000 0.896 164 L HN 0.380 nan 8.230 nan 0.000 0.433 165 Q N -1.061 118.685 119.800 -0.091 0.000 2.096 165 Q HA -0.127 4.056 4.340 -0.261 0.000 0.197 165 Q C 2.234 178.302 176.000 0.114 0.000 0.964 165 Q CA 1.479 57.263 55.803 -0.032 0.000 0.838 165 Q CB -0.043 28.588 28.738 -0.177 0.000 0.906 165 Q HN 0.442 nan 8.270 nan 0.000 0.444 166 V N 1.395 121.395 119.914 0.144 0.000 2.287 166 V HA -0.300 3.663 4.120 -0.261 0.000 0.248 166 V C 2.179 178.317 176.094 0.073 0.000 1.053 166 V CA 2.204 64.579 62.300 0.125 0.000 1.027 166 V CB -0.569 31.393 31.823 0.232 0.000 0.646 166 V HN 0.414 nan 8.190 nan 0.000 0.447 167 E N -0.366 119.852 120.200 0.031 0.000 2.058 167 E HA -0.259 3.935 4.350 -0.261 0.000 0.194 167 E C 2.284 178.862 176.600 -0.036 0.000 0.997 167 E CA 1.706 58.104 56.400 -0.004 0.000 0.801 167 E CB -0.165 29.406 29.700 -0.214 0.000 0.746 167 E HN 0.540 nan 8.360 nan 0.000 0.450 168 M N 0.323 119.890 119.600 -0.056 0.000 2.108 168 M HA -0.206 4.117 4.480 -0.261 0.000 0.261 168 M C 2.200 178.474 176.300 -0.043 0.000 1.066 168 M CA 1.204 56.480 55.300 -0.040 0.000 1.107 168 M CB -0.171 32.410 32.600 -0.031 0.000 1.356 168 M HN 0.245 nan 8.290 nan 0.000 0.406 169 I N 0.194 120.716 120.570 -0.079 0.000 2.202 169 I HA -0.249 3.764 4.170 -0.261 0.000 0.242 169 I C 2.292 178.293 176.117 -0.193 0.000 1.091 169 I CA 1.553 62.727 61.300 -0.209 0.000 1.368 169 I CB -1.101 36.597 38.000 -0.503 0.000 1.058 169 I HN 0.362 nan 8.210 nan 0.000 0.410 170 L N 0.725 121.866 121.223 -0.138 0.000 2.187 170 L HA -0.196 3.987 4.340 -0.261 0.000 0.213 170 L C 1.432 178.277 176.870 -0.042 0.000 1.100 170 L CA 1.122 55.909 54.840 -0.088 0.000 0.765 170 L CB -0.570 41.466 42.059 -0.039 0.000 0.904 170 L HN 0.316 nan 8.230 nan 0.000 0.437 171 N N -0.083 118.600 118.700 -0.029 0.000 2.270 171 N HA 0.005 4.588 4.740 -0.261 0.000 0.198 171 N C 0.343 175.848 175.510 -0.009 0.000 1.117 171 N CA 0.177 53.220 53.050 -0.012 0.000 0.845 171 N CB 0.110 38.591 38.487 -0.009 0.000 0.980 171 N HN 0.241 nan 8.380 nan 0.000 0.486 172 K N 2.247 122.639 120.400 -0.013 0.000 2.451 172 K HA 0.081 4.244 4.320 -0.261 0.000 0.280 172 K C -2.436 174.176 176.600 0.020 0.000 1.020 172 K CA -1.168 55.127 56.287 0.012 0.000 1.008 172 K CB 0.471 32.991 32.500 0.034 0.000 0.917 172 K HN -0.123 nan 8.250 nan 0.000 0.478 173 P HA -0.012 nan 4.420 nan 0.000 0.264 173 P C 0.044 177.358 177.300 0.024 0.000 1.193 173 P CA 0.799 63.910 63.100 0.018 0.000 0.763 173 P CB 0.663 32.372 31.700 0.016 0.000 0.810 174 G N 2.181 110.989 108.800 0.014 0.000 2.153 174 G HA2 -0.281 3.522 3.960 -0.261 0.000 0.252 174 G HA3 -0.281 3.522 3.960 -0.261 0.000 0.252 174 G C 0.027 174.936 174.900 0.016 0.000 0.994 174 G CA -0.323 44.782 45.100 0.009 0.000 0.698 174 G HN 0.599 nan 8.290 nan 0.000 0.521 175 L N 0.123 121.366 121.223 0.033 0.000 2.615 175 L HA 0.371 4.554 4.340 -0.261 0.000 0.284 175 L C 1.484 178.358 176.870 0.007 0.000 1.237 175 L CA 1.835 56.717 54.840 0.069 0.000 0.905 175 L CB 0.572 42.661 42.059 0.049 0.000 1.149 175 L HN 0.295 nan 8.230 nan 0.000 0.499 176 K N 3.373 123.760 120.400 -0.022 0.000 2.240 176 K HA 0.109 4.272 4.320 -0.261 0.000 0.202 176 K C -0.624 175.702 176.600 -0.456 0.000 1.053 176 K CA 0.252 56.362 56.287 -0.294 0.000 0.973 176 K CB 0.296 32.530 32.500 -0.443 0.000 0.924 176 K HN 0.566 nan 8.250 nan 0.000 0.477 177 Y N 1.576 121.989 120.300 0.189 0.000 2.361 177 Y HA 0.343 4.750 4.550 -0.239 0.000 0.337 177 Y C -0.623 175.484 175.900 0.345 0.000 0.965 177 Y CA -1.163 57.053 58.100 0.194 0.000 1.091 177 Y CB 1.595 40.128 38.460 0.121 0.000 1.182 177 Y HN -0.214 nan 8.280 nan 0.000 0.450 178 K N 4.163 124.763 120.400 0.332 0.000 2.319 178 K HA 0.229 4.392 4.320 -0.261 0.000 0.265 178 K C -2.517 174.249 176.600 0.277 0.000 1.000 178 K CA -1.566 54.838 56.287 0.195 0.000 0.943 178 K CB 0.124 32.665 32.500 0.067 0.000 0.950 178 K HN 0.300 nan 8.250 nan 0.000 0.485 179 P HA -0.069 nan 4.420 nan 0.000 0.265 179 P C -0.457 176.877 177.300 0.056 0.000 1.193 179 P CA 0.253 63.390 63.100 0.061 0.000 0.765 179 P CB 0.889 32.377 31.700 -0.353 0.000 0.823 180 A N 3.061 125.939 122.820 0.097 0.000 1.975 180 A HA 0.166 4.330 4.320 -0.261 0.000 0.215 180 A C 0.631 178.224 177.584 0.015 0.000 1.170 180 A CA 1.247 53.316 52.037 0.052 0.000 0.656 180 A CB 0.020 19.062 19.000 0.070 0.000 0.821 180 A HN 0.424 nan 8.150 nan 0.000 0.449 181 V N 0.165 120.084 119.914 0.009 0.000 2.888 181 V HA 0.372 4.335 4.120 -0.261 0.000 0.309 181 V C -1.544 174.519 176.094 -0.052 0.000 1.114 181 V CA -0.988 61.306 62.300 -0.010 0.000 0.940 181 V CB 2.067 33.906 31.823 0.027 0.000 1.021 181 V HN 0.387 nan 8.190 nan 0.000 0.426 182 N N 2.895 121.561 118.700 -0.056 0.000 2.443 182 N HA 0.325 4.908 4.740 -0.261 0.000 0.269 182 N C -0.822 174.676 175.510 -0.020 0.000 0.985 182 N CA -0.370 52.638 53.050 -0.070 0.000 0.921 182 N CB 1.934 40.382 38.487 -0.066 0.000 1.195 182 N HN 0.804 nan 8.380 nan 0.000 0.492 183 Q N 4.690 124.493 119.800 0.006 0.000 2.331 183 Q HA 0.513 4.697 4.340 -0.261 0.000 0.257 183 Q C -0.667 175.407 176.000 0.123 0.000 0.957 183 Q CA -0.580 55.275 55.803 0.087 0.000 0.923 183 Q CB 0.541 29.355 28.738 0.126 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.367 120.205 120.570 0.004 0.000 2.969 184 I HA 0.548 4.561 4.170 -0.261 0.000 0.307 184 I C -0.677 174.975 176.117 -0.776 0.000 1.149 184 I CA -1.257 59.902 61.300 -0.235 0.000 1.008 184 I CB 2.070 39.990 38.000 -0.133 0.000 1.232 184 I HN 0.526 nan 8.210 nan 0.000 0.435 185 E N 2.263 121.691 120.200 -1.287 0.000 2.384 185 E HA 0.300 4.493 4.350 -0.261 0.000 0.266 185 E C -1.470 174.804 176.600 -0.544 0.000 1.012 185 E CA -0.136 55.553 56.400 -1.185 0.000 0.901 185 E CB 1.020 30.291 29.700 -0.714 0.000 0.967 185 E HN 0.736 nan 8.360 nan 0.000 0.435 186 C N 5.442 124.520 119.300 -0.370 0.000 2.989 186 C HA 0.569 4.873 4.460 -0.261 0.000 0.397 186 C C -1.818 173.082 174.990 -0.150 0.000 1.022 186 C CA -0.371 58.452 59.018 -0.326 0.000 1.232 186 C CB 0.013 27.631 27.740 -0.203 0.000 1.638 186 C HN 1.058 nan 8.230 nan 0.000 0.534 187 H N 2.254 121.389 119.070 0.108 0.000 2.887 187 H HA 0.469 4.868 4.556 -0.262 0.000 0.290 187 H C -2.993 172.487 175.328 0.253 0.000 1.429 187 H CA -1.260 54.899 56.048 0.186 0.000 1.137 187 H CB -0.097 29.738 29.762 0.121 0.000 1.824 187 H HN 0.073 nan 8.280 nan 0.000 0.520 188 P HA -0.116 nan 4.420 nan 0.000 0.226 188 P C 0.172 177.736 177.300 0.440 0.000 1.146 188 P CA 1.354 64.624 63.100 0.284 0.000 0.773 188 P CB -0.050 31.665 31.700 0.025 0.000 0.772 189 Y N -2.027 118.643 120.300 0.616 0.000 2.482 189 Y HA 0.370 4.763 4.550 -0.261 0.000 0.270 189 Y C 0.992 177.118 175.900 0.376 0.000 1.152 189 Y CA -0.652 57.773 58.100 0.543 0.000 1.292 189 Y CB -0.119 38.728 38.460 0.646 0.000 1.070 189 Y HN -0.145 nan 8.280 nan 0.000 0.528 190 L N 0.428 121.768 121.223 0.195 0.000 2.490 190 L HA 0.284 4.468 4.340 -0.261 0.000 0.261 190 L C 0.815 177.615 176.870 -0.117 0.000 1.232 190 L CA 0.082 54.887 54.840 -0.058 0.000 0.892 190 L CB 0.301 42.195 42.059 -0.275 0.000 1.085 190 L HN 0.077 nan 8.230 nan 0.000 0.491 191 T N -1.998 112.568 114.554 0.020 0.000 3.014 191 T HA 0.039 4.232 4.350 -0.261 0.000 0.263 191 T C 0.691 175.373 174.700 -0.030 0.000 1.078 191 T CA 0.673 62.792 62.100 0.032 0.000 1.135 191 T CB -0.065 68.867 68.868 0.107 0.000 0.895 191 T HN 0.529 nan 8.240 nan 0.000 0.480 192 Q N 0.157 119.937 119.800 -0.033 0.000 2.503 192 Q HA -0.202 3.981 4.340 -0.261 0.000 0.267 192 Q C 0.823 176.804 176.000 -0.032 0.000 1.030 192 Q CA 0.980 56.756 55.803 -0.045 0.000 1.041 192 Q CB -1.857 26.831 28.738 -0.083 0.000 1.406 192 Q HN 0.763 nan 8.270 nan 0.000 0.524 193 E N 0.785 120.974 120.200 -0.018 0.000 2.097 193 E HA -0.218 3.976 4.350 -0.261 0.000 0.196 193 E C 1.799 178.390 176.600 -0.016 0.000 1.000 193 E CA 1.592 57.981 56.400 -0.018 0.000 0.804 193 E CB -0.015 29.683 29.700 -0.004 0.000 0.740 193 E HN 0.460 nan 8.360 nan 0.000 0.454 194 K N 0.814 121.202 120.400 -0.021 0.000 2.001 194 K HA -0.169 3.994 4.320 -0.261 0.000 0.208 194 K C 2.280 178.874 176.600 -0.010 0.000 1.048 194 K CA 0.903 57.167 56.287 -0.039 0.000 0.932 194 K CB -0.117 32.336 32.500 -0.078 0.000 0.715 194 K HN 0.011 nan 8.250 nan 0.000 0.437 195 L N 1.480 122.706 121.223 0.005 0.000 2.093 195 L HA -0.041 4.142 4.340 -0.261 0.000 0.208 195 L C 1.954 178.868 176.870 0.073 0.000 1.085 195 L CA 1.381 56.261 54.840 0.067 0.000 0.755 195 L CB -0.248 41.846 42.059 0.059 0.000 0.904 195 L HN 0.275 nan 8.230 nan 0.000 0.435 196 I N -0.778 119.799 120.570 0.013 0.000 2.142 196 I HA -0.298 3.716 4.170 -0.261 0.000 0.240 196 I C 2.567 178.680 176.117 -0.008 0.000 1.078 196 I CA 1.448 62.738 61.300 -0.016 0.000 1.343 196 I CB -0.475 37.492 38.000 -0.054 0.000 1.046 196 I HN 0.428 nan 8.210 nan 0.000 0.405 197 Q N 0.402 120.205 119.800 0.004 0.000 2.124 197 Q HA -0.263 3.920 4.340 -0.261 0.000 0.202 197 Q C 2.191 178.207 176.000 0.027 0.000 0.977 197 Q CA 1.866 57.671 55.803 0.003 0.000 0.850 197 Q CB -0.412 28.329 28.738 0.005 0.000 0.901 197 Q HN 0.546 nan 8.270 nan 0.000 0.429 198 Y N 0.564 120.840 120.300 -0.039 0.000 2.097 198 Y HA -0.287 4.106 4.550 -0.261 0.000 0.282 198 Y C 2.547 178.442 175.900 -0.009 0.000 1.152 198 Y CA 1.952 60.042 58.100 -0.016 0.000 1.136 198 Y CB -0.760 37.703 38.460 0.004 0.000 0.975 198 Y HN 0.220 nan 8.280 nan 0.000 0.498 199 C N 0.561 119.818 119.300 -0.070 0.000 2.436 199 C HA -0.228 4.076 4.460 -0.261 0.000 0.277 199 C C 2.635 177.530 174.990 -0.157 0.000 1.241 199 C CA 1.540 60.466 59.018 -0.152 0.000 1.721 199 C CB -1.272 26.441 27.740 -0.046 0.000 2.043 199 C HN 0.634 nan 8.230 nan 0.000 0.472 200 Q N 0.981 120.720 119.800 -0.102 0.000 2.170 200 Q HA -0.169 4.014 4.340 -0.261 0.000 0.203 200 Q C 2.363 178.302 176.000 -0.102 0.000 0.976 200 Q CA 1.916 57.664 55.803 -0.090 0.000 0.858 200 Q CB -0.306 28.390 28.738 -0.069 0.000 0.907 200 Q HN 0.868 nan 8.270 nan 0.000 0.433 201 S N 0.298 115.926 115.700 -0.121 0.000 2.423 201 S HA -0.053 4.260 4.470 -0.261 0.000 0.231 201 S C 1.561 176.070 174.600 -0.153 0.000 1.014 201 S CA 0.688 58.819 58.200 -0.115 0.000 0.965 201 S CB 0.128 63.272 63.200 -0.093 0.000 0.785 201 S HN 0.101 nan 8.310 nan 0.000 0.495 202 K N 0.722 120.984 120.400 -0.229 0.000 2.374 202 K HA 0.305 4.468 4.320 -0.261 0.000 0.196 202 K C 1.260 177.774 176.600 -0.143 0.000 1.023 202 K CA 0.534 56.686 56.287 -0.226 0.000 1.103 202 K CB -0.105 32.171 32.500 -0.373 0.000 0.848 202 K HN 0.576 nan 8.250 nan 0.000 0.528 203 G N 2.009 110.741 108.800 -0.113 0.000 2.143 203 G HA2 -0.255 3.548 3.960 -0.261 0.000 0.248 203 G HA3 -0.255 3.548 3.960 -0.261 0.000 0.248 203 G C 0.089 174.946 174.900 -0.070 0.000 0.991 203 G CA -0.078 44.977 45.100 -0.076 0.000 0.689 203 G HN 0.314 nan 8.290 nan 0.000 0.522 204 I N 1.313 121.828 120.570 -0.093 0.000 2.322 204 I HA 0.281 4.294 4.170 -0.261 0.000 0.292 204 I C 0.934 177.010 176.117 -0.068 0.000 1.060 204 I CA -0.817 60.434 61.300 -0.081 0.000 1.309 204 I CB 1.254 39.188 38.000 -0.110 0.000 1.415 204 I HN -0.123 nan 8.210 nan 0.000 0.492 205 V N 7.804 127.688 119.914 -0.051 0.000 2.637 205 V HA 0.091 4.054 4.120 -0.261 0.000 0.296 205 V C 0.390 176.457 176.094 -0.044 0.000 1.046 205 V CA -0.287 61.983 62.300 -0.050 0.000 1.066 205 V CB 1.510 33.303 31.823 -0.050 0.000 0.968 205 V HN 0.371 nan 8.190 nan 0.000 0.483 206 V N 4.451 124.335 119.914 -0.050 0.000 2.427 206 V HA 0.383 4.347 4.120 -0.261 0.000 0.286 206 V C 0.335 176.412 176.094 -0.029 0.000 1.034 206 V CA -0.319 61.956 62.300 -0.042 0.000 0.893 206 V CB 1.932 33.721 31.823 -0.057 0.000 0.982 206 V HN 0.969 nan 8.190 nan 0.000 0.452 207 T N 4.231 118.789 114.554 0.006 0.000 2.794 207 T HA 0.619 4.813 4.350 -0.261 0.000 0.280 207 T C 0.071 174.798 174.700 0.045 0.000 0.987 207 T CA -0.248 61.880 62.100 0.047 0.000 0.993 207 T CB 1.468 70.404 68.868 0.113 0.000 0.939 207 T HN 0.878 nan 8.240 nan 0.000 0.449 208 A N 3.738 126.578 122.820 0.034 0.000 2.269 208 A HA 0.630 4.793 4.320 -0.261 0.000 0.302 208 A C -0.418 177.255 177.584 0.149 0.000 1.266 208 A CA -0.660 51.389 52.037 0.021 0.000 0.894 208 A CB -0.257 18.733 19.000 -0.016 0.000 1.147 208 A HN 0.826 nan 8.150 nan 0.000 0.537 209 Y N 0.759 121.120 120.300 0.103 0.000 2.488 209 Y HA 0.584 4.977 4.550 -0.262 0.000 0.325 209 Y C 0.559 176.585 175.900 0.210 0.000 1.204 209 Y CA -1.311 56.882 58.100 0.155 0.000 1.229 209 Y CB 0.514 39.074 38.460 0.167 0.000 1.274 209 Y HN 0.765 nan 8.280 nan 0.000 0.493 210 S N 1.310 117.351 115.700 0.569 0.000 3.631 210 S HA -0.128 4.185 4.470 -0.261 0.000 0.366 210 S C -1.805 173.000 174.600 0.341 0.000 0.993 210 S CA 0.637 59.107 58.200 0.451 0.000 1.167 210 S CB -1.315 62.228 63.200 0.572 0.000 0.909 210 S HN 0.856 nan 8.310 nan 0.000 0.478 211 P HA 0.010 nan 4.420 nan 0.000 0.225 211 P C 0.947 178.349 177.300 0.170 0.000 1.156 211 P CA 0.724 63.959 63.100 0.226 0.000 0.787 211 P CB -0.003 31.797 31.700 0.166 0.000 0.802 212 L N -1.654 119.641 121.223 0.121 0.000 2.628 212 L HA 0.365 4.548 4.340 -0.261 0.000 0.229 212 L C 1.450 178.333 176.870 0.022 0.000 1.137 212 L CA 0.494 55.371 54.840 0.061 0.000 0.909 212 L CB -0.872 41.219 42.059 0.053 0.000 1.137 212 L HN 0.054 nan 8.230 nan 0.000 0.470 213 G N -0.031 108.772 108.800 0.005 0.000 2.143 213 G HA2 -0.345 3.458 3.960 -0.261 0.000 0.248 213 G HA3 -0.345 3.458 3.960 -0.261 0.000 0.248 213 G C 0.520 175.466 174.900 0.077 0.000 0.991 213 G CA 0.374 45.457 45.100 -0.027 0.000 0.689 213 G HN 0.334 nan 8.290 nan 0.000 0.522 214 S N -0.374 115.370 115.700 0.073 0.000 3.484 214 S HA -0.149 4.164 4.470 -0.261 0.000 0.384 214 S C 0.089 174.652 174.600 -0.061 0.000 0.932 214 S CA 1.110 59.317 58.200 0.012 0.000 1.293 214 S CB -0.282 62.970 63.200 0.087 0.000 0.919 214 S HN 0.674 nan 8.310 nan 0.000 0.540 215 P HA -0.078 nan 4.420 nan 0.000 0.225 215 P C 0.814 178.034 177.300 -0.133 0.000 1.148 215 P CA 1.414 64.481 63.100 -0.054 0.000 0.779 215 P CB -0.138 31.544 31.700 -0.029 0.000 0.780 216 D N -0.317 119.955 120.400 -0.213 0.000 2.328 216 D HA -0.050 4.433 4.640 -0.261 0.000 0.221 216 D C 0.803 176.824 176.300 -0.465 0.000 1.072 216 D CA -0.225 53.599 54.000 -0.294 0.000 0.850 216 D CB -0.676 39.953 40.800 -0.286 0.000 0.922 216 D HN 0.251 nan 8.370 nan 0.000 0.516 217 R N 0.855 121.025 120.500 -0.549 0.000 2.640 217 R HA 0.115 4.298 4.340 -0.261 0.000 0.270 217 R C -1.766 174.090 176.300 -0.741 0.000 1.024 217 R CA -0.797 54.800 56.100 -0.837 0.000 1.085 217 R CB -0.172 29.540 30.300 -0.980 0.000 0.963 217 R HN -0.160 nan 8.270 nan 0.000 0.426 218 P HA -0.077 nan 4.420 nan 0.000 0.223 218 P C 0.246 177.495 177.300 -0.084 0.000 1.151 218 P CA 0.954 63.894 63.100 -0.267 0.000 0.787 218 P CB -0.100 31.577 31.700 -0.039 0.000 0.788 219 W N -1.244 120.099 121.300 0.072 0.000 3.330 219 W HA 0.678 5.180 4.660 -0.264 0.000 0.348 219 W C 0.118 176.689 176.519 0.086 0.000 1.205 219 W CA -0.901 56.488 57.345 0.074 0.000 1.841 219 W CB -1.222 28.288 29.460 0.082 0.000 1.084 219 W HN -0.168 nan 8.180 nan 0.000 0.665 220 A N 2.474 125.249 122.820 -0.076 0.000 2.520 220 A HA 0.318 4.482 4.320 -0.261 0.000 0.235 220 A C 0.418 178.064 177.584 0.103 0.000 1.065 220 A CA 0.183 52.235 52.037 0.025 0.000 0.764 220 A CB 0.307 19.276 19.000 -0.052 0.000 1.002 220 A HN 0.180 nan 8.150 nan 0.000 0.502 221 K N 2.464 122.949 120.400 0.141 0.000 2.259 221 K HA 0.390 4.554 4.320 -0.261 0.000 0.249 221 K C -2.176 174.468 176.600 0.073 0.000 0.942 221 K CA -2.214 54.138 56.287 0.108 0.000 0.816 221 K CB 1.372 33.950 32.500 0.130 0.000 1.155 221 K HN 0.369 nan 8.250 nan 0.000 0.428 222 P HA -0.209 nan 4.420 nan 0.000 0.219 222 P C 0.749 178.060 177.300 0.018 0.000 1.146 222 P CA 1.406 64.520 63.100 0.024 0.000 0.808 222 P CB 0.438 32.147 31.700 0.014 0.000 0.779 223 E N -0.352 119.864 120.200 0.026 0.000 2.318 223 E HA -0.037 4.156 4.350 -0.261 0.000 0.193 223 E C 0.161 176.754 176.600 -0.011 0.000 0.998 223 E CA 0.137 56.539 56.400 0.003 0.000 0.859 223 E CB -0.926 28.778 29.700 0.007 0.000 0.812 223 E HN 0.124 nan 8.360 nan 0.000 0.492 224 D N 3.822 124.243 120.400 0.036 0.000 2.567 224 D HA -0.013 4.470 4.640 -0.261 0.000 0.228 224 D C -2.090 174.088 176.300 -0.204 0.000 1.185 224 D CA -0.370 53.646 54.000 0.028 0.000 0.874 224 D CB 0.026 41.014 40.800 0.313 0.000 1.219 224 D HN 0.125 nan 8.370 nan 0.000 0.494 225 P HA 0.029 nan 4.420 nan 0.000 0.268 225 P C -0.593 176.541 177.300 -0.277 0.000 1.208 225 P CA -0.099 62.604 63.100 -0.662 0.000 0.777 225 P CB 0.585 31.460 31.700 -1.375 0.000 0.875 226 S N 1.940 117.627 115.700 -0.022 0.000 2.774 226 S HA 0.287 4.601 4.470 -0.261 0.000 0.297 226 S C 1.045 175.700 174.600 0.091 0.000 1.143 226 S CA -0.680 57.560 58.200 0.065 0.000 1.090 226 S CB -0.300 62.909 63.200 0.015 0.000 1.019 226 S HN 0.256 nan 8.310 nan 0.000 0.482 227 L N 4.325 125.563 121.223 0.026 0.000 2.012 227 L HA -0.101 4.082 4.340 -0.261 0.000 0.210 227 L C 2.115 178.953 176.870 -0.053 0.000 1.073 227 L CA 1.489 56.252 54.840 -0.128 0.000 0.748 227 L CB -0.374 41.539 42.059 -0.243 0.000 0.891 227 L HN 0.647 nan 8.230 nan 0.000 0.431 228 L N -0.701 120.509 121.223 -0.022 0.000 2.275 228 L HA -0.138 4.046 4.340 -0.261 0.000 0.215 228 L C 1.960 178.823 176.870 -0.012 0.000 1.119 228 L CA 0.723 55.556 54.840 -0.012 0.000 0.790 228 L CB -0.220 41.837 42.059 -0.003 0.000 0.919 228 L HN 0.269 nan 8.230 nan 0.000 0.443 229 E N -0.996 119.197 120.200 -0.011 0.000 2.476 229 E HA 0.039 4.232 4.350 -0.261 0.000 0.196 229 E C -0.050 176.536 176.600 -0.023 0.000 1.029 229 E CA 0.012 56.403 56.400 -0.016 0.000 0.896 229 E CB 0.038 29.729 29.700 -0.016 0.000 1.012 229 E HN 0.227 nan 8.360 nan 0.000 0.475 230 D N 1.807 122.193 120.400 -0.023 0.000 2.371 230 D HA 0.028 4.511 4.640 -0.261 0.000 0.256 230 D C -1.723 174.543 176.300 -0.057 0.000 1.193 230 D CA -1.951 52.024 54.000 -0.042 0.000 0.881 230 D CB 1.704 42.483 40.800 -0.034 0.000 1.143 230 D HN -0.158 nan 8.370 nan 0.000 0.473 231 P HA -0.080 nan 4.420 nan 0.000 0.219 231 P C 1.092 178.367 177.300 -0.043 0.000 1.146 231 P CA 1.055 64.124 63.100 -0.051 0.000 0.808 231 P CB 0.294 31.960 31.700 -0.056 0.000 0.779 232 R N -0.801 119.652 120.500 -0.079 0.000 2.090 232 R HA 0.010 4.194 4.340 -0.261 0.000 0.228 232 R C 2.270 178.595 176.300 0.042 0.000 1.110 232 R CA 1.117 57.195 56.100 -0.036 0.000 0.973 232 R CB -0.775 29.425 30.300 -0.168 0.000 0.869 232 R HN 0.253 nan 8.270 nan 0.000 0.440 233 I N 1.017 121.596 120.570 0.015 0.000 2.286 233 I HA -0.202 3.811 4.170 -0.261 0.000 0.245 233 I C 1.920 178.052 176.117 0.024 0.000 1.104 233 I CA 1.204 62.529 61.300 0.042 0.000 1.397 233 I CB -0.268 37.739 38.000 0.012 0.000 1.072 233 I HN 0.079 nan 8.210 nan 0.000 0.417 234 K N 1.348 121.751 120.400 0.003 0.000 2.113 234 K HA -0.177 3.986 4.320 -0.261 0.000 0.208 234 K C 2.259 178.864 176.600 0.008 0.000 1.047 234 K CA 1.596 57.884 56.287 0.001 0.000 0.928 234 K CB -0.301 32.194 32.500 -0.010 0.000 0.716 234 K HN 0.340 nan 8.250 nan 0.000 0.446 235 A N 1.405 124.233 122.820 0.013 0.000 1.898 235 A HA -0.118 4.045 4.320 -0.261 0.000 0.216 235 A C 2.114 179.717 177.584 0.030 0.000 1.181 235 A CA 1.143 53.189 52.037 0.014 0.000 0.620 235 A CB -0.499 18.510 19.000 0.016 0.000 0.819 235 A HN 0.167 nan 8.150 nan 0.000 0.442 236 I N -0.139 120.468 120.570 0.061 0.000 2.226 236 I HA -0.303 3.710 4.170 -0.261 0.000 0.245 236 I C 2.975 179.186 176.117 0.157 0.000 1.100 236 I CA 1.025 62.395 61.300 0.117 0.000 1.374 236 I CB -0.341 37.730 38.000 0.119 0.000 1.057 236 I HN 0.367 nan 8.210 nan 0.000 0.413 237 A N 0.833 123.701 122.820 0.081 0.000 1.883 237 A HA -0.222 3.941 4.320 -0.261 0.000 0.217 237 A C 2.564 180.149 177.584 0.002 0.000 1.186 237 A CA 2.061 54.119 52.037 0.035 0.000 0.624 237 A CB -0.965 18.036 19.000 0.002 0.000 0.822 237 A HN 0.437 nan 8.150 nan 0.000 0.444 238 A N -0.296 122.520 122.820 -0.007 0.000 1.940 238 A HA -0.205 3.958 4.320 -0.261 0.000 0.219 238 A C 2.128 179.681 177.584 -0.052 0.000 1.176 238 A CA 2.123 54.141 52.037 -0.031 0.000 0.631 238 A CB -0.501 18.484 19.000 -0.026 0.000 0.814 238 A HN 0.594 nan 8.150 nan 0.000 0.446 239 K N -1.177 119.185 120.400 -0.065 0.000 2.103 239 K HA -0.206 3.957 4.320 -0.261 0.000 0.207 239 K C 1.397 177.847 176.600 -0.249 0.000 1.048 239 K CA 1.601 57.788 56.287 -0.166 0.000 0.930 239 K CB -0.244 32.123 32.500 -0.221 0.000 0.716 239 K HN 0.653 nan 8.250 nan 0.000 0.444 240 H N 0.238 119.258 119.070 -0.084 0.000 2.539 240 H HA 0.103 4.503 4.556 -0.260 0.000 0.269 240 H C -0.223 174.976 175.328 -0.215 0.000 0.980 240 H CA 0.599 56.563 56.048 -0.141 0.000 1.152 240 H CB -0.007 29.637 29.762 -0.197 0.000 1.407 240 H HN 0.359 nan 8.280 nan 0.000 0.564 241 N N 1.156 119.805 118.700 -0.086 0.000 2.735 241 N HA -0.154 4.430 4.740 -0.261 0.000 0.248 241 N C -0.702 174.709 175.510 -0.164 0.000 1.083 241 N CA 0.486 53.477 53.050 -0.099 0.000 0.703 241 N CB -0.224 38.221 38.487 -0.070 0.000 1.005 241 N HN 0.201 nan 8.380 nan 0.000 0.550 242 K N -0.335 119.938 120.400 -0.211 0.000 2.395 242 K HA 0.538 4.702 4.320 -0.261 0.000 0.245 242 K C 0.574 177.092 176.600 -0.137 0.000 1.017 242 K CA -0.539 55.585 56.287 -0.271 0.000 0.852 242 K CB 0.937 33.056 32.500 -0.636 0.000 1.311 242 K HN 0.150 nan 8.250 nan 0.000 0.452 243 T N -2.784 111.717 114.554 -0.089 0.000 2.849 243 T HA 0.036 4.230 4.350 -0.261 0.000 0.284 243 T C 1.364 176.055 174.700 -0.014 0.000 1.004 243 T CA 0.024 62.103 62.100 -0.034 0.000 1.021 243 T CB 1.011 69.876 68.868 -0.007 0.000 1.013 243 T HN 0.529 nan 8.240 nan 0.000 0.527 244 T N 0.432 114.986 114.554 0.000 0.000 2.746 244 T HA -0.090 4.103 4.350 -0.261 0.000 0.267 244 T C 2.210 176.927 174.700 0.028 0.000 1.039 244 T CA 1.768 63.875 62.100 0.012 0.000 1.142 244 T CB -1.109 67.761 68.868 0.004 0.000 0.866 244 T HN 0.798 nan 8.240 nan 0.000 0.444 245 A N 0.769 123.608 122.820 0.032 0.000 1.902 245 A HA -0.142 4.021 4.320 -0.261 0.000 0.217 245 A C 2.275 179.899 177.584 0.067 0.000 1.181 245 A CA 1.926 53.992 52.037 0.049 0.000 0.623 245 A CB -0.774 18.257 19.000 0.051 0.000 0.818 245 A HN 0.699 nan 8.150 nan 0.000 0.443 246 Q N -0.580 119.261 119.800 0.067 0.000 2.096 246 Q HA -0.129 4.054 4.340 -0.261 0.000 0.204 246 Q C 2.122 178.235 176.000 0.188 0.000 0.982 246 Q CA 1.690 57.561 55.803 0.114 0.000 0.850 246 Q CB -0.372 28.414 28.738 0.080 0.000 0.901 246 Q HN 0.503 nan 8.270 nan 0.000 0.422 247 V N 0.947 120.948 119.914 0.145 0.000 2.358 247 V HA -0.245 3.718 4.120 -0.261 0.000 0.246 247 V C 2.120 178.286 176.094 0.120 0.000 1.047 247 V CA 1.481 63.873 62.300 0.154 0.000 1.035 247 V CB -0.435 31.443 31.823 0.092 0.000 0.658 247 V HN 0.357 nan 8.190 nan 0.000 0.452 248 L N -0.857 120.424 121.223 0.097 0.000 2.191 248 L HA -0.155 4.028 4.340 -0.261 0.000 0.212 248 L C 2.216 179.176 176.870 0.150 0.000 1.103 248 L CA 1.456 56.372 54.840 0.126 0.000 0.769 248 L CB -0.373 41.739 42.059 0.088 0.000 0.908 248 L HN 0.303 nan 8.230 nan 0.000 0.438 249 I N -0.965 119.659 120.570 0.090 0.000 2.339 249 I HA -0.184 3.829 4.170 -0.261 0.000 0.245 249 I C 2.682 178.777 176.117 -0.037 0.000 1.096 249 I CA 0.516 61.836 61.300 0.033 0.000 1.408 249 I CB -0.105 37.901 38.000 0.010 0.000 1.092 249 I HN 0.117 nan 8.210 nan 0.000 0.423 250 R N 1.072 121.540 120.500 -0.055 0.000 2.120 250 R HA -0.213 3.971 4.340 -0.261 0.000 0.234 250 R C 2.145 178.400 176.300 -0.074 0.000 1.123 250 R CA 1.450 57.432 56.100 -0.197 0.000 0.975 250 R CB -0.779 29.317 30.300 -0.341 0.000 0.866 250 R HN 0.263 nan 8.270 nan 0.000 0.446 251 F N 2.380 122.262 119.950 -0.114 0.000 2.043 251 F HA -0.088 4.283 4.527 -0.259 0.000 0.297 251 F C -1.013 174.735 175.800 -0.086 0.000 1.121 251 F CA 1.296 59.245 58.000 -0.085 0.000 1.199 251 F CB -1.218 37.758 39.000 -0.040 0.000 0.968 251 F HN 0.084 nan 8.300 nan 0.000 0.478 252 P HA -0.191 nan 4.420 nan 0.000 0.218 252 P C 1.995 179.140 177.300 -0.260 0.000 1.149 252 P CA 1.992 64.849 63.100 -0.405 0.000 0.817 252 P CB -0.391 31.174 31.700 -0.225 0.000 0.785 253 M N -0.405 119.079 119.600 -0.193 0.000 2.106 253 M HA -0.195 4.128 4.480 -0.261 0.000 0.259 253 M C 2.238 178.430 176.300 -0.181 0.000 1.068 253 M CA 1.937 57.121 55.300 -0.192 0.000 1.100 253 M CB -0.957 31.485 32.600 -0.264 0.000 1.351 253 M HN -0.024 nan 8.290 nan 0.000 0.404 254 Q N -0.310 119.382 119.800 -0.180 0.000 2.482 254 Q HA -0.006 4.177 4.340 -0.261 0.000 0.209 254 Q C 1.166 177.081 176.000 -0.142 0.000 0.961 254 Q CA 0.402 56.119 55.803 -0.143 0.000 0.945 254 Q CB 0.122 28.792 28.738 -0.113 0.000 1.012 254 Q HN 0.502 nan 8.270 nan 0.000 0.515 255 R N 0.417 120.796 120.500 -0.202 0.000 2.356 255 R HA 0.067 4.250 4.340 -0.261 0.000 0.234 255 R C 0.133 176.341 176.300 -0.155 0.000 0.929 255 R CA -0.020 55.959 56.100 -0.202 0.000 1.084 255 R CB 0.001 30.112 30.300 -0.315 0.000 1.105 255 R HN 0.150 nan 8.270 nan 0.000 0.515 256 N N 0.467 119.087 118.700 -0.134 0.000 2.782 256 N HA -0.162 4.421 4.740 -0.261 0.000 0.251 256 N C -0.955 174.491 175.510 -0.107 0.000 1.101 256 N CA 0.603 53.590 53.050 -0.106 0.000 0.764 256 N CB -1.064 37.372 38.487 -0.086 0.000 1.122 256 N HN 0.208 nan 8.380 nan 0.000 0.561 257 L N -0.563 120.582 121.223 -0.129 0.000 2.399 257 L HA 0.588 4.772 4.340 -0.261 0.000 0.265 257 L C 0.844 177.665 176.870 -0.081 0.000 1.089 257 L CA -1.197 53.577 54.840 -0.110 0.000 0.802 257 L CB 1.136 43.111 42.059 -0.140 0.000 1.180 257 L HN -0.196 nan 8.230 nan 0.000 0.454 258 V N 1.618 121.506 119.914 -0.043 0.000 2.644 258 V HA 0.476 4.439 4.120 -0.261 0.000 0.295 258 V C -0.099 176.013 176.094 0.030 0.000 1.053 258 V CA -0.486 61.819 62.300 0.009 0.000 0.987 258 V CB 2.133 33.983 31.823 0.044 0.000 1.006 258 V HN 0.475 nan 8.190 nan 0.000 0.472 259 V N 5.649 125.591 119.914 0.047 0.000 2.888 259 V HA 0.622 4.585 4.120 -0.261 0.000 0.309 259 V C -0.700 175.425 176.094 0.051 0.000 1.114 259 V CA -0.554 61.776 62.300 0.049 0.000 0.940 259 V CB 2.113 33.943 31.823 0.012 0.000 1.021 259 V HN 0.806 nan 8.190 nan 0.000 0.426 260 I N 3.936 124.554 120.570 0.079 0.000 2.956 260 I HA 0.542 4.556 4.170 -0.261 0.000 0.311 260 I C -2.610 173.570 176.117 0.106 0.000 1.436 260 I CA -1.780 59.551 61.300 0.052 0.000 0.872 260 I CB 1.314 39.346 38.000 0.053 0.000 2.099 260 I HN 0.372 nan 8.210 nan 0.000 0.624 261 P HA 0.011 nan 4.420 nan 0.000 0.268 261 P C -0.592 176.768 177.300 0.099 0.000 1.204 261 P CA 0.083 63.255 63.100 0.121 0.000 0.768 261 P CB 1.177 32.957 31.700 0.133 0.000 0.842 262 K N 2.251 122.693 120.400 0.069 0.000 2.156 262 K HA 0.439 4.603 4.320 -0.261 0.000 0.271 262 K C -0.865 175.736 176.600 0.002 0.000 0.995 262 K CA -0.313 55.989 56.287 0.025 0.000 0.890 262 K CB 0.791 33.292 32.500 0.001 0.000 1.073 262 K HN 0.477 nan 8.250 nan 0.000 0.454 263 S N 2.261 117.948 115.700 -0.021 0.000 2.537 263 S HA 0.333 4.646 4.470 -0.261 0.000 0.270 263 S C -0.162 174.407 174.600 -0.052 0.000 1.142 263 S CA -0.562 57.620 58.200 -0.030 0.000 0.870 263 S CB 1.205 64.403 63.200 -0.002 0.000 1.112 263 S HN 0.415 nan 8.310 nan 0.000 0.466 264 V N 0.930 120.814 119.914 -0.049 0.000 3.483 264 V HA 0.446 4.409 4.120 -0.261 0.000 0.301 264 V C 0.291 176.363 176.094 -0.036 0.000 1.389 264 V CA -0.008 62.263 62.300 -0.048 0.000 1.101 264 V CB -0.079 31.715 31.823 -0.048 0.000 0.971 264 V HN 0.696 nan 8.190 nan 0.000 0.434 265 T N 3.395 117.933 114.554 -0.026 0.000 2.733 265 T HA 0.383 4.576 4.350 -0.261 0.000 0.294 265 T C -1.751 172.946 174.700 -0.004 0.000 0.956 265 T CA -0.732 61.360 62.100 -0.013 0.000 0.987 265 T CB 1.678 70.542 68.868 -0.007 0.000 0.920 265 T HN 0.180 nan 8.240 nan 0.000 0.470 266 P HA -0.122 nan 4.420 nan 0.000 0.215 266 P C 1.264 178.581 177.300 0.028 0.000 1.157 266 P CA 1.043 64.145 63.100 0.004 0.000 0.874 266 P CB 0.279 31.980 31.700 0.001 0.000 0.790 267 E N -0.801 119.416 120.200 0.029 0.000 2.110 267 E HA -0.148 4.045 4.350 -0.261 0.000 0.193 267 E C 2.081 178.719 176.600 0.063 0.000 0.988 267 E CA 1.112 57.538 56.400 0.043 0.000 0.804 267 E CB -0.502 29.216 29.700 0.031 0.000 0.745 267 E HN 0.224 nan 8.360 nan 0.000 0.458 268 R N -0.034 120.499 120.500 0.055 0.000 2.090 268 R HA 0.043 4.226 4.340 -0.261 0.000 0.228 268 R C 2.345 178.718 176.300 0.121 0.000 1.110 268 R CA 0.942 57.087 56.100 0.074 0.000 0.973 268 R CB -0.307 30.022 30.300 0.049 0.000 0.869 268 R HN 0.182 nan 8.270 nan 0.000 0.440 269 I N 0.813 121.441 120.570 0.097 0.000 2.163 269 I HA -0.319 3.695 4.170 -0.261 0.000 0.243 269 I C 2.620 178.927 176.117 0.318 0.000 1.085 269 I CA 1.521 62.905 61.300 0.140 0.000 1.347 269 I CB -0.432 37.558 38.000 -0.017 0.000 1.044 269 I HN 0.208 nan 8.210 nan 0.000 0.408 270 A N 0.019 122.968 122.820 0.215 0.000 1.877 270 A HA -0.267 3.896 4.320 -0.261 0.000 0.216 270 A C 2.322 180.057 177.584 0.251 0.000 1.186 270 A CA 1.969 54.142 52.037 0.227 0.000 0.620 270 A CB -0.664 18.416 19.000 0.133 0.000 0.822 270 A HN 0.485 nan 8.150 nan 0.000 0.443 271 E N -0.241 120.071 120.200 0.188 0.000 2.072 271 E HA -0.198 3.995 4.350 -0.261 0.000 0.191 271 E C 1.642 178.354 176.600 0.187 0.000 0.985 271 E CA 1.051 57.547 56.400 0.160 0.000 0.801 271 E CB -0.118 29.646 29.700 0.105 0.000 0.750 271 E HN 0.534 nan 8.360 nan 0.000 0.452 272 N N 0.131 118.967 118.700 0.227 0.000 2.205 272 N HA -0.185 4.399 4.740 -0.261 0.000 0.186 272 N C 1.358 176.987 175.510 0.199 0.000 1.015 272 N CA 0.831 54.015 53.050 0.224 0.000 0.862 272 N CB -0.358 38.299 38.487 0.284 0.000 0.986 272 N HN 0.197 nan 8.380 nan 0.000 0.429 273 F N 1.301 121.293 119.950 0.070 0.000 2.558 273 F HA 0.095 4.464 4.527 -0.263 0.000 0.298 273 F C 0.700 176.563 175.800 0.105 0.000 1.119 273 F CA 0.516 58.490 58.000 -0.043 0.000 1.451 273 F CB 0.182 39.108 39.000 -0.123 0.000 1.091 273 F HN -0.179 nan 8.300 nan 0.000 0.563 274 K N 0.953 121.435 120.400 0.138 0.000 2.751 274 K HA 0.156 4.319 4.320 -0.261 0.000 0.252 274 K C 0.494 177.165 176.600 0.117 0.000 1.277 274 K CA 0.126 56.493 56.287 0.133 0.000 1.226 274 K CB 0.026 32.618 32.500 0.153 0.000 1.658 274 K HN 0.192 nan 8.250 nan 0.000 0.303 275 V N -3.084 116.805 119.914 -0.041 0.000 3.330 275 V HA 0.207 4.170 4.120 -0.261 0.000 0.309 275 V C 0.644 176.417 176.094 -0.535 0.000 1.481 275 V CA -0.129 62.065 62.300 -0.176 0.000 1.068 275 V CB -0.547 31.056 31.823 -0.366 0.000 0.935 275 V HN 0.277 nan 8.190 nan 0.000 0.453 276 F N 2.401 122.232 119.950 -0.197 0.000 2.695 276 F HA 0.331 4.700 4.527 -0.263 0.000 0.303 276 F C 1.558 177.275 175.800 -0.138 0.000 1.091 276 F CA 0.503 58.368 58.000 -0.225 0.000 1.300 276 F CB 0.599 39.464 39.000 -0.224 0.000 1.071 276 F HN 0.383 nan 8.300 nan 0.000 0.578 277 D N -0.169 120.298 120.400 0.112 0.000 2.538 277 D HA 0.085 4.569 4.640 -0.261 0.000 0.231 277 D C -0.160 176.259 176.300 0.198 0.000 1.229 277 D CA -0.083 53.996 54.000 0.132 0.000 0.828 277 D CB -0.669 40.216 40.800 0.143 0.000 1.035 277 D HN 0.211 nan 8.370 nan 0.000 0.495 278 F N -1.040 118.892 119.950 -0.030 0.000 2.664 278 F HA 0.762 5.133 4.527 -0.261 0.000 0.317 278 F C -1.268 174.482 175.800 -0.084 0.000 1.108 278 F CA -1.079 56.899 58.000 -0.035 0.000 0.957 278 F CB 1.451 40.431 39.000 -0.033 0.000 1.365 278 F HN -0.287 nan 8.300 nan 0.000 0.475 279 E N 2.302 122.475 120.200 -0.045 0.000 2.256 279 E HA 0.418 4.611 4.350 -0.261 0.000 0.268 279 E C -1.414 175.111 176.600 -0.124 0.000 0.877 279 E CA -0.822 55.471 56.400 -0.180 0.000 0.757 279 E CB 2.956 32.629 29.700 -0.045 0.000 1.183 279 E HN 0.630 nan 8.360 nan 0.000 0.418 280 L N 2.381 123.477 121.223 -0.213 0.000 2.380 280 L HA 0.136 4.319 4.340 -0.261 0.000 0.273 280 L C 1.000 177.887 176.870 0.027 0.000 1.138 280 L CA -0.172 54.609 54.840 -0.098 0.000 0.832 280 L CB 0.589 42.611 42.059 -0.061 0.000 1.124 280 L HN 0.563 nan 8.230 nan 0.000 0.454 281 S N 0.690 116.460 115.700 0.117 0.000 2.608 281 S HA 0.064 4.377 4.470 -0.261 0.000 0.261 281 S C 1.293 175.923 174.600 0.050 0.000 1.314 281 S CA -0.208 58.041 58.200 0.083 0.000 0.992 281 S CB 1.300 64.560 63.200 0.100 0.000 0.935 281 S HN 0.743 nan 8.310 nan 0.000 0.564 282 S N 0.118 115.838 115.700 0.033 0.000 2.383 282 S HA -0.276 4.038 4.470 -0.261 0.000 0.229 282 S C 1.893 176.507 174.600 0.024 0.000 1.030 282 S CA 1.346 59.560 58.200 0.024 0.000 1.002 282 S CB -0.914 62.294 63.200 0.014 0.000 0.829 282 S HN 0.844 nan 8.310 nan 0.000 0.467 283 Q N 1.146 120.961 119.800 0.026 0.000 2.079 283 Q HA -0.182 4.001 4.340 -0.261 0.000 0.200 283 Q C 1.399 177.405 176.000 0.011 0.000 0.974 283 Q CA 1.756 57.569 55.803 0.017 0.000 0.840 283 Q CB -0.278 28.474 28.738 0.022 0.000 0.898 283 Q HN 0.526 nan 8.270 nan 0.000 0.430 284 D N 0.098 120.521 120.400 0.038 0.000 2.133 284 D HA -0.200 4.283 4.640 -0.261 0.000 0.195 284 D C 1.917 178.204 176.300 -0.022 0.000 0.997 284 D CA 1.259 55.276 54.000 0.029 0.000 0.840 284 D CB -0.106 40.752 40.800 0.097 0.000 0.947 284 D HN 0.337 nan 8.370 nan 0.000 0.452 285 M N 0.386 120.006 119.600 0.034 0.000 2.086 285 M HA -0.095 4.229 4.480 -0.261 0.000 0.261 285 M C 2.277 178.614 176.300 0.061 0.000 1.067 285 M CA 1.198 56.562 55.300 0.107 0.000 1.116 285 M CB -1.392 31.280 32.600 0.120 0.000 1.348 285 M HN -0.049 nan 8.290 nan 0.000 0.407 286 T N 0.548 115.106 114.554 0.008 0.000 2.788 286 T HA -0.101 4.092 4.350 -0.261 0.000 0.268 286 T C 1.827 176.455 174.700 -0.120 0.000 1.044 286 T CA 1.832 63.918 62.100 -0.023 0.000 1.139 286 T CB -0.293 68.567 68.868 -0.012 0.000 0.867 286 T HN 0.415 nan 8.240 nan 0.000 0.454 287 T N 2.474 116.929 114.554 -0.165 0.000 2.708 287 T HA 0.020 4.213 4.350 -0.261 0.000 0.266 287 T C 1.979 176.223 174.700 -0.759 0.000 1.037 287 T CA 0.922 62.831 62.100 -0.319 0.000 1.146 287 T CB -0.485 68.275 68.868 -0.181 0.000 0.865 287 T HN 0.251 nan 8.240 nan 0.000 0.435 288 L N 0.443 121.266 121.223 -0.666 0.000 2.079 288 L HA -0.064 4.120 4.340 -0.261 0.000 0.210 288 L C 2.448 178.928 176.870 -0.650 0.000 1.081 288 L CA 1.073 55.335 54.840 -0.963 0.000 0.752 288 L CB -0.627 40.675 42.059 -1.262 0.000 0.896 288 L HN 0.248 nan 8.230 nan 0.000 0.433 289 L N -0.433 120.661 121.223 -0.215 0.000 2.131 289 L HA -0.200 3.984 4.340 -0.261 0.000 0.210 289 L C 2.756 179.608 176.870 -0.029 0.000 1.092 289 L CA 1.404 56.270 54.840 0.045 0.000 0.759 289 L CB -0.594 41.527 42.059 0.103 0.000 0.903 289 L HN 0.412 nan 8.230 nan 0.000 0.435 290 S N -1.228 114.363 115.700 -0.181 0.000 2.507 290 S HA -0.160 4.154 4.470 -0.261 0.000 0.235 290 S C 1.620 176.294 174.600 0.123 0.000 0.988 290 S CA 0.472 58.639 58.200 -0.056 0.000 0.944 290 S CB -0.481 62.666 63.200 -0.088 0.000 0.762 290 S HN 0.391 nan 8.310 nan 0.000 0.526 291 Y N 2.123 122.484 120.300 0.101 0.000 2.578 291 Y HA 0.340 4.733 4.550 -0.262 0.000 0.297 291 Y C 0.995 177.048 175.900 0.255 0.000 1.176 291 Y CA -1.448 56.758 58.100 0.175 0.000 1.315 291 Y CB -1.745 36.840 38.460 0.210 0.000 1.031 291 Y HN 0.346 nan 8.280 nan 0.000 0.524 292 N N 1.489 120.378 118.700 0.315 0.000 2.412 292 N HA -0.055 4.529 4.740 -0.261 0.000 0.254 292 N C 0.663 176.308 175.510 0.224 0.000 1.232 292 N CA 0.423 53.640 53.050 0.278 0.000 0.880 292 N CB 0.489 39.081 38.487 0.176 0.000 1.076 292 N HN -0.047 nan 8.380 nan 0.000 0.458 293 R N 2.075 122.721 120.500 0.244 0.000 2.549 293 R HA 0.186 4.370 4.340 -0.261 0.000 0.399 293 R C -0.419 176.003 176.300 0.203 0.000 0.964 293 R CA -0.345 55.856 56.100 0.169 0.000 1.173 293 R CB -0.747 29.599 30.300 0.077 0.000 1.535 293 R HN 0.704 nan 8.270 nan 0.000 0.551 294 N N 0.206 119.029 118.700 0.204 0.000 2.725 294 N HA -0.226 4.357 4.740 -0.261 0.000 0.249 294 N C -0.710 174.931 175.510 0.220 0.000 1.103 294 N CA 0.854 53.998 53.050 0.158 0.000 0.707 294 N CB -1.383 37.164 38.487 0.101 0.000 1.043 294 N HN 0.351 nan 8.380 nan 0.000 0.553 295 W N 2.349 123.725 121.300 0.127 0.000 2.422 295 W HA 0.302 4.806 4.660 -0.259 0.000 0.349 295 W C 0.584 177.232 176.519 0.216 0.000 1.062 295 W CA -0.791 56.649 57.345 0.158 0.000 1.497 295 W CB 0.138 29.703 29.460 0.175 0.000 1.407 295 W HN -0.005 nan 8.180 nan 0.000 0.393 296 R N 5.308 125.682 120.500 -0.211 0.000 2.207 296 R HA 0.213 4.396 4.340 -0.261 0.000 0.334 296 R C 1.065 177.120 176.300 -0.408 0.000 1.013 296 R CA 0.007 55.938 56.100 -0.281 0.000 0.858 296 R CB 1.068 31.204 30.300 -0.273 0.000 1.094 296 R HN 0.552 nan 8.270 nan 0.000 0.457 297 V N 1.946 121.642 119.914 -0.364 0.000 2.591 297 V HA 0.019 3.983 4.120 -0.261 0.000 0.249 297 V C 0.754 177.058 176.094 0.350 0.000 1.053 297 V CA 0.544 62.760 62.300 -0.139 0.000 1.068 297 V CB -0.007 31.723 31.823 -0.154 0.000 0.689 297 V HN 0.684 nan 8.190 nan 0.000 0.462 298 C N 1.943 121.459 119.300 0.359 0.000 2.206 298 C HA 0.857 5.160 4.460 -0.261 0.000 0.324 298 C C 1.082 176.346 174.990 0.456 0.000 1.120 298 C CA 0.122 59.485 59.018 0.575 0.000 1.546 298 C CB -0.594 27.618 27.740 0.787 0.000 2.023 298 C HN 0.674 nan 8.230 nan 0.000 0.448 299 A N 4.256 127.228 122.820 0.254 0.000 2.603 299 A HA 0.409 4.573 4.320 -0.261 0.000 0.277 299 A C 0.647 178.458 177.584 0.379 0.000 1.158 299 A CA -0.245 52.026 52.037 0.390 0.000 0.962 299 A CB -0.188 18.922 19.000 0.185 0.000 1.189 299 A HN 1.269 nan 8.150 nan 0.000 0.552 300 L N -0.325 120.927 121.223 0.048 0.000 3.895 300 L HA -0.207 3.977 4.340 -0.261 0.000 0.511 300 L C 0.660 177.513 176.870 -0.028 0.000 1.222 300 L CA 0.422 55.173 54.840 -0.149 0.000 0.739 300 L CB -1.363 40.422 42.059 -0.457 0.000 1.425 300 L HN 0.523 nan 8.230 nan 0.000 0.817 301 L N -0.475 120.665 121.223 -0.139 0.000 2.465 301 L HA -0.114 4.070 4.340 -0.261 0.000 0.224 301 L C 2.148 178.915 176.870 -0.172 0.000 1.145 301 L CA 1.037 55.796 54.840 -0.135 0.000 0.834 301 L CB -0.320 41.641 42.059 -0.164 0.000 0.944 301 L HN 0.817 nan 8.230 nan 0.000 0.451 302 S N -1.042 114.555 115.700 -0.172 0.000 2.383 302 S HA -0.191 4.122 4.470 -0.261 0.000 0.229 302 S C 1.567 176.079 174.600 -0.147 0.000 1.030 302 S CA 1.111 59.216 58.200 -0.157 0.000 1.002 302 S CB -0.750 62.357 63.200 -0.156 0.000 0.829 302 S HN 0.497 nan 8.310 nan 0.000 0.467 303 C N 2.793 122.016 119.300 -0.128 0.000 2.688 303 C HA 0.342 4.646 4.460 -0.261 0.000 0.297 303 C C 2.640 177.521 174.990 -0.182 0.000 1.308 303 C CA -0.109 58.870 59.018 -0.065 0.000 1.726 303 C CB -1.856 25.932 27.740 0.080 0.000 1.982 303 C HN 0.816 nan 8.230 nan 0.000 0.604 304 T N -0.637 113.650 114.554 -0.445 0.000 2.962 304 T HA -0.128 4.066 4.350 -0.261 0.000 0.270 304 T C 1.721 176.332 174.700 -0.149 0.000 1.088 304 T CA 1.838 63.519 62.100 -0.698 0.000 1.127 304 T CB -0.424 68.092 68.868 -0.587 0.000 0.883 304 T HN 0.588 nan 8.240 nan 0.000 0.493 305 S N 0.041 115.696 115.700 -0.075 0.000 2.515 305 S HA -0.041 4.273 4.470 -0.261 0.000 0.231 305 S C 0.890 175.523 174.600 0.055 0.000 0.987 305 S CA -0.219 57.976 58.200 -0.009 0.000 0.936 305 S CB -0.842 62.333 63.200 -0.043 0.000 0.766 305 S HN 0.718 nan 8.310 nan 0.000 0.528 306 H N 3.203 122.283 119.070 0.017 0.000 2.683 306 H HA 0.182 4.582 4.556 -0.260 0.000 0.339 306 H C 1.373 176.765 175.328 0.106 0.000 1.081 306 H CA 0.494 56.577 56.048 0.059 0.000 1.432 306 H CB 1.088 30.901 29.762 0.086 0.000 1.462 306 H HN 0.426 nan 8.280 nan 0.000 0.557 307 K N 2.910 123.353 120.400 0.073 0.000 2.280 307 K HA -0.100 4.064 4.320 -0.261 0.000 0.202 307 K C -0.198 176.554 176.600 0.253 0.000 1.047 307 K CA 1.549 57.920 56.287 0.141 0.000 0.942 307 K CB 0.352 32.868 32.500 0.026 0.000 0.739 307 K HN 0.382 nan 8.250 nan 0.000 0.457 308 D N 0.295 120.947 120.400 0.419 0.000 2.424 308 D HA -0.013 4.470 4.640 -0.261 0.000 0.220 308 D C -0.653 175.625 176.300 -0.037 0.000 1.150 308 D CA -0.372 53.710 54.000 0.136 0.000 0.831 308 D CB -0.257 40.571 40.800 0.047 0.000 0.981 308 D HN 0.165 nan 8.370 nan 0.000 0.500 309 Y N 3.525 123.779 120.300 -0.077 0.000 2.865 309 Y HA -0.036 4.357 4.550 -0.260 0.000 0.338 309 Y C -1.247 174.431 175.900 -0.369 0.000 1.269 309 Y CA -1.120 56.811 58.100 -0.282 0.000 1.585 309 Y CB 0.903 39.173 38.460 -0.317 0.000 1.224 309 Y HN -0.016 nan 8.280 nan 0.000 0.554 310 P HA -0.052 nan 4.420 nan 0.000 0.240 310 P C -0.079 176.841 177.300 -0.634 0.000 1.190 310 P CA 0.897 63.527 63.100 -0.784 0.000 0.781 310 P CB 0.197 31.390 31.700 -0.845 0.000 0.931 311 F N -0.308 119.076 119.950 -0.942 0.000 2.916 311 F HA 0.245 4.614 4.527 -0.262 0.000 0.294 311 F C 0.975 176.770 175.800 -0.008 0.000 1.189 311 F CA -1.440 56.340 58.000 -0.367 0.000 1.369 311 F CB -1.304 37.538 39.000 -0.264 0.000 0.961 311 F HN -0.074 nan 8.300 nan 0.000 0.508 312 H N 2.011 121.257 119.070 0.293 0.000 2.944 312 H HA 0.585 4.985 4.556 -0.260 0.000 0.278 312 H C 0.662 176.103 175.328 0.189 0.000 1.083 312 H CA 0.449 56.668 56.048 0.285 0.000 1.479 312 H CB -0.038 29.860 29.762 0.226 0.000 1.486 312 H HN 0.517 nan 8.280 nan 0.000 0.493 313 E N 0.000 120.364 120.200 0.274 0.000 2.725 313 E HA 0.000 4.193 4.350 -0.261 0.000 0.291 313 E CA 0.000 nan 56.400 nan 0.000 0.976 313 E CB 0.000 nan 29.700 nan 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440