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 3q67_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 SYNRNWRVSA DATA SEQUENCE LLSCTSHKDY PFHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.322 176.300 0.036 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 A N 2.306 125.131 122.820 0.009 0.000 2.511 1 A HA 0.484 4.803 4.320 -0.002 0.000 0.242 1 A C 1.060 178.660 177.584 0.026 0.000 1.069 1 A CA 0.534 52.571 52.037 0.000 0.000 0.763 1 A CB 0.052 19.044 19.000 -0.013 0.000 1.001 1 A HN 1.400 nan 8.150 nan 0.000 0.498 2 S N 2.191 117.885 115.700 -0.009 0.000 2.527 2 S HA 0.091 4.560 4.470 -0.002 0.000 0.222 2 S C 0.743 175.350 174.600 0.011 0.000 0.985 2 S CA 0.276 58.474 58.200 -0.004 0.000 0.921 2 S CB -0.029 63.056 63.200 -0.192 0.000 0.772 2 S HN 0.725 nan 8.310 nan 0.000 0.529 3 R N -0.233 120.259 120.500 -0.013 0.000 2.854 3 R HA 0.703 5.042 4.340 -0.002 0.000 0.271 3 R C -1.435 174.840 176.300 -0.043 0.000 0.994 3 R CA -0.744 55.335 56.100 -0.035 0.000 0.945 3 R CB 1.857 32.133 30.300 -0.039 0.000 1.194 3 R HN 0.278 nan 8.270 nan 0.000 0.476 4 I N 1.920 122.448 120.570 -0.071 0.000 2.509 4 I HA 0.286 4.455 4.170 -0.002 0.000 0.293 4 I C -1.120 174.959 176.117 -0.063 0.000 1.020 4 I CA -1.290 59.972 61.300 -0.063 0.000 1.088 4 I CB 1.630 39.590 38.000 -0.067 0.000 1.267 4 I HN 0.441 nan 8.210 nan 0.000 0.430 5 L N 8.064 129.264 121.223 -0.038 0.000 2.360 5 L HA 0.370 4.709 4.340 -0.002 0.000 0.276 5 L C -0.834 176.027 176.870 -0.016 0.000 1.121 5 L CA 0.355 55.182 54.840 -0.021 0.000 0.845 5 L CB 0.471 42.522 42.059 -0.012 0.000 1.143 5 L HN 0.491 nan 8.230 nan 0.000 0.452 6 L N 4.652 125.875 121.223 0.001 0.000 2.439 6 L HA 0.305 4.644 4.340 -0.002 0.000 0.259 6 L C 1.465 178.352 176.870 0.028 0.000 1.129 6 L CA -0.249 54.603 54.840 0.019 0.000 0.803 6 L CB 0.712 42.803 42.059 0.054 0.000 1.161 6 L HN 0.783 nan 8.230 nan 0.000 0.462 7 N N 0.295 119.015 118.700 0.034 0.000 2.571 7 N HA -0.154 4.585 4.740 -0.002 0.000 0.189 7 N C 0.681 176.226 175.510 0.059 0.000 1.154 7 N CA 0.430 53.504 53.050 0.040 0.000 0.907 7 N CB -0.175 38.335 38.487 0.039 0.000 0.977 7 N HN 0.695 nan 8.380 nan 0.000 0.449 8 N N 0.219 118.956 118.700 0.061 0.000 2.336 8 N HA 0.058 4.797 4.740 -0.002 0.000 0.189 8 N C 1.196 176.731 175.510 0.041 0.000 1.113 8 N CA 0.787 53.871 53.050 0.057 0.000 0.858 8 N CB 0.108 38.619 38.487 0.041 0.000 0.970 8 N HN 0.368 nan 8.380 nan 0.000 0.471 9 G N -0.977 107.846 108.800 0.038 0.000 2.175 9 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.244 9 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.244 9 G C 0.205 175.125 174.900 0.034 0.000 0.982 9 G CA 0.233 45.350 45.100 0.028 0.000 0.641 9 G HN 0.819 nan 8.290 nan 0.000 0.527 10 A N -0.037 122.816 122.820 0.056 0.000 2.279 10 A HA 0.749 5.068 4.320 -0.002 0.000 0.303 10 A C 0.323 177.959 177.584 0.086 0.000 1.108 10 A CA -0.115 51.976 52.037 0.090 0.000 0.830 10 A CB 0.663 19.751 19.000 0.147 0.000 1.106 10 A HN 0.325 nan 8.150 nan 0.000 0.493 11 K N 0.886 121.337 120.400 0.085 0.000 2.185 11 K HA 0.474 4.793 4.320 -0.002 0.000 0.269 11 K C -0.860 175.703 176.600 -0.061 0.000 0.987 11 K CA -0.086 56.208 56.287 0.012 0.000 0.865 11 K CB 1.780 34.286 32.500 0.010 0.000 1.090 11 K HN 0.766 nan 8.250 nan 0.000 0.450 12 M N 4.533 123.969 119.600 -0.272 0.000 2.227 12 M HA 0.344 4.823 4.480 -0.002 0.000 0.335 12 M C -2.543 173.507 176.300 -0.417 0.000 1.053 12 M CA -2.096 52.748 55.300 -0.760 0.000 0.973 12 M CB 1.668 33.722 32.600 -0.908 0.000 1.623 12 M HN 0.201 nan 8.290 nan 0.000 0.434 13 P HA 0.028 nan 4.420 nan 0.000 0.267 13 P C 0.516 177.853 177.300 0.063 0.000 1.205 13 P CA 0.108 63.191 63.100 -0.029 0.000 0.765 13 P CB 0.201 31.978 31.700 0.128 0.000 0.828 14 I N 0.964 121.581 120.570 0.079 0.000 2.830 14 I HA 0.057 4.226 4.170 -0.002 0.000 0.263 14 I C 0.293 176.479 176.117 0.115 0.000 1.230 14 I CA 0.971 62.317 61.300 0.077 0.000 1.480 14 I CB -0.115 37.907 38.000 0.036 0.000 1.095 14 I HN 0.092 nan 8.210 nan 0.000 0.455 15 L N 2.124 123.451 121.223 0.174 0.000 2.333 15 L HA 0.852 5.191 4.340 -0.002 0.000 0.280 15 L C -0.051 176.922 176.870 0.172 0.000 1.004 15 L CA -0.211 54.710 54.840 0.134 0.000 0.820 15 L CB 1.302 43.420 42.059 0.099 0.000 1.247 15 L HN 0.138 nan 8.230 nan 0.000 0.416 16 G N 3.723 112.521 108.800 -0.003 0.000 2.630 16 G HA2 0.548 4.507 3.960 -0.002 0.000 0.296 16 G HA3 0.548 4.507 3.960 -0.002 0.000 0.296 16 G C -1.937 173.035 174.900 0.120 0.000 1.285 16 G CA -0.784 44.196 45.100 -0.201 0.000 0.958 16 G HN 0.610 nan 8.290 nan 0.000 0.479 17 L N 1.396 122.660 121.223 0.069 0.000 2.264 17 L HA 0.699 5.038 4.340 -0.002 0.000 0.289 17 L C 0.810 177.674 176.870 -0.011 0.000 1.044 17 L CA -0.240 54.574 54.840 -0.043 0.000 0.807 17 L CB 0.828 42.714 42.059 -0.288 0.000 1.192 17 L HN 0.629 nan 8.230 nan 0.000 0.425 18 G N 2.016 110.831 108.800 0.026 0.000 2.503 18 G HA2 0.422 4.381 3.960 -0.002 0.000 0.257 18 G HA3 0.422 4.381 3.960 -0.002 0.000 0.257 18 G C 0.376 175.299 174.900 0.038 0.000 1.214 18 G CA 0.296 45.435 45.100 0.066 0.000 0.839 18 G HN 0.808 nan 8.290 nan 0.000 0.559 19 T N -2.839 111.760 114.554 0.075 0.000 3.144 19 T HA 0.073 4.422 4.350 -0.002 0.000 0.290 19 T C -0.102 174.556 174.700 -0.071 0.000 0.966 19 T CA -0.520 61.612 62.100 0.053 0.000 0.907 19 T CB -0.136 68.826 68.868 0.157 0.000 1.152 19 T HN 0.457 nan 8.240 nan 0.000 0.532 20 W N 3.810 124.762 121.300 -0.580 0.000 2.304 20 W HA 0.496 5.162 4.660 0.011 0.000 0.313 20 W C 0.382 176.665 176.519 -0.393 0.000 1.323 20 W CA -0.718 56.051 57.345 -0.961 0.000 1.223 20 W CB 0.131 28.930 29.460 -1.101 0.000 1.237 20 W HN 0.405 nan 8.180 nan 0.000 0.535 21 K N 2.463 122.571 120.400 -0.485 0.000 3.467 21 K HA -0.169 4.150 4.320 -0.002 0.000 0.309 21 K C 0.027 176.479 176.600 -0.245 0.000 1.350 21 K CA 0.910 56.914 56.287 -0.472 0.000 0.934 21 K CB -1.933 30.104 32.500 -0.772 0.000 1.312 21 K HN 0.365 nan 8.250 nan 0.000 0.461 22 S N 2.278 117.891 115.700 -0.146 0.000 2.400 22 S HA 0.264 4.733 4.470 -0.002 0.000 0.295 22 S C -2.141 172.437 174.600 -0.037 0.000 1.113 22 S CA -0.987 57.164 58.200 -0.081 0.000 1.064 22 S CB 0.741 63.912 63.200 -0.048 0.000 0.990 22 S HN 0.002 nan 8.310 nan 0.000 0.502 23 P HA 0.139 nan 4.420 nan 0.000 0.269 23 P C -1.888 175.412 177.300 0.001 0.000 1.215 23 P CA -1.269 61.821 63.100 -0.016 0.000 0.780 23 P CB 0.067 31.752 31.700 -0.025 0.000 0.898 24 P HA -0.163 nan 4.420 nan 0.000 0.216 24 P C 1.446 178.753 177.300 0.011 0.000 1.153 24 P CA 1.907 65.020 63.100 0.022 0.000 0.858 24 P CB -0.433 31.285 31.700 0.030 0.000 0.789 25 G N -0.998 107.805 108.800 0.005 0.000 2.679 25 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.212 25 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.212 25 G C 1.298 176.194 174.900 -0.006 0.000 1.137 25 G CA 0.373 45.473 45.100 0.000 0.000 0.787 25 G HN 0.355 nan 8.290 nan 0.000 0.534 26 Q N -1.169 118.625 119.800 -0.011 0.000 2.280 26 Q HA 0.235 4.574 4.340 -0.002 0.000 0.244 26 Q C 2.156 178.144 176.000 -0.021 0.000 0.847 26 Q CA -0.170 55.622 55.803 -0.018 0.000 0.945 26 Q CB 0.667 29.389 28.738 -0.026 0.000 1.115 26 Q HN 0.260 nan 8.270 nan 0.000 0.513 27 V N 0.735 120.641 119.914 -0.014 0.000 2.667 27 V HA -0.191 3.928 4.120 -0.002 0.000 0.252 27 V C 1.825 177.910 176.094 -0.015 0.000 1.065 27 V CA 2.129 64.421 62.300 -0.014 0.000 1.083 27 V CB -0.113 31.713 31.823 0.006 0.000 0.692 27 V HN 0.383 nan 8.190 nan 0.000 0.468 28 T N -0.000 114.548 114.554 -0.009 0.000 2.708 28 T HA -0.213 4.136 4.350 -0.002 0.000 0.266 28 T C 1.790 176.478 174.700 -0.020 0.000 1.037 28 T CA 1.940 64.034 62.100 -0.011 0.000 1.146 28 T CB -0.222 68.643 68.868 -0.005 0.000 0.865 28 T HN 0.566 nan 8.240 nan 0.000 0.435 29 E N 1.378 121.565 120.200 -0.021 0.000 2.077 29 E HA -0.045 4.304 4.350 -0.002 0.000 0.193 29 E C 2.196 178.772 176.600 -0.040 0.000 0.989 29 E CA 1.317 57.702 56.400 -0.026 0.000 0.800 29 E CB -0.570 29.117 29.700 -0.022 0.000 0.746 29 E HN 0.432 nan 8.360 nan 0.000 0.452 30 A N -0.013 122.778 122.820 -0.048 0.000 1.883 30 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 30 A C 2.516 180.038 177.584 -0.103 0.000 1.186 30 A CA 1.844 53.836 52.037 -0.074 0.000 0.624 30 A CB -0.889 18.067 19.000 -0.074 0.000 0.822 30 A HN 0.204 nan 8.150 nan 0.000 0.444 31 V N 0.236 120.102 119.914 -0.079 0.000 2.358 31 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 31 V C 2.451 178.505 176.094 -0.068 0.000 1.047 31 V CA 2.264 64.515 62.300 -0.082 0.000 1.035 31 V CB -0.690 31.108 31.823 -0.041 0.000 0.658 31 V HN 0.531 nan 8.190 nan 0.000 0.452 32 K N -0.189 120.182 120.400 -0.047 0.000 2.032 32 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 32 K C 2.111 178.685 176.600 -0.044 0.000 1.048 32 K CA 1.565 57.830 56.287 -0.036 0.000 0.927 32 K CB -0.512 31.973 32.500 -0.026 0.000 0.712 32 K HN 0.341 nan 8.250 nan 0.000 0.441 33 V N 1.530 121.413 119.914 -0.053 0.000 2.295 33 V HA -0.274 3.845 4.120 -0.002 0.000 0.246 33 V C 2.432 178.486 176.094 -0.067 0.000 1.049 33 V CA 2.028 64.298 62.300 -0.050 0.000 1.024 33 V CB -0.755 31.041 31.823 -0.045 0.000 0.648 33 V HN 0.373 nan 8.190 nan 0.000 0.447 34 A N 0.047 122.785 122.820 -0.138 0.000 1.865 34 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 34 A C 2.183 179.748 177.584 -0.030 0.000 1.191 34 A CA 2.221 54.127 52.037 -0.217 0.000 0.623 34 A CB -0.611 18.049 19.000 -0.568 0.000 0.826 34 A HN 0.510 nan 8.150 nan 0.000 0.444 35 I N -0.271 120.277 120.570 -0.037 0.000 2.226 35 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 35 I C 1.899 177.996 176.117 -0.033 0.000 1.100 35 I CA 1.495 62.792 61.300 -0.005 0.000 1.374 35 I CB -0.522 37.478 38.000 -0.000 0.000 1.057 35 I HN 0.251 nan 8.210 nan 0.000 0.413 36 D N 0.539 120.916 120.400 -0.038 0.000 2.123 36 D HA -0.142 4.497 4.640 -0.002 0.000 0.196 36 D C 2.317 178.573 176.300 -0.074 0.000 0.992 36 D CA 1.126 55.101 54.000 -0.041 0.000 0.833 36 D CB -0.250 40.534 40.800 -0.028 0.000 0.954 36 D HN 0.125 nan 8.370 nan 0.000 0.455 37 V N -0.650 119.201 119.914 -0.105 0.000 2.515 37 V HA 0.013 4.132 4.120 -0.002 0.000 0.250 37 V C 1.905 177.691 176.094 -0.513 0.000 1.058 37 V CA 1.713 63.891 62.300 -0.203 0.000 1.064 37 V CB 0.028 31.779 31.823 -0.119 0.000 0.675 37 V HN 0.489 nan 8.190 nan 0.000 0.461 38 G N -2.710 105.786 108.800 -0.507 0.000 2.370 38 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.174 38 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.174 38 G C -0.111 174.544 174.900 -0.409 0.000 1.002 38 G CA -0.431 44.341 45.100 -0.546 0.000 0.730 38 G HN 0.334 nan 8.290 nan 0.000 0.497 39 Y N 1.213 121.225 120.300 -0.481 0.000 2.597 39 Y HA 0.472 5.023 4.550 0.001 0.000 0.336 39 Y C 1.690 177.626 175.900 0.059 0.000 1.216 39 Y CA 0.293 58.380 58.100 -0.022 0.000 1.463 39 Y CB 0.629 39.095 38.460 0.009 0.000 1.303 39 Y HN -0.013 nan 8.280 nan 0.000 0.576 40 R N 1.647 122.338 120.500 0.318 0.000 2.572 40 R HA 0.099 4.438 4.340 -0.002 0.000 0.370 40 R C -0.823 175.688 176.300 0.352 0.000 1.005 40 R CA -0.105 56.150 56.100 0.259 0.000 1.146 40 R CB 0.031 30.449 30.300 0.196 0.000 1.390 40 R HN 0.813 nan 8.270 nan 0.000 0.553 41 H N 0.098 119.328 119.070 0.268 0.000 2.877 41 H HA 0.397 4.953 4.556 -0.001 0.000 0.347 41 H C -1.164 174.314 175.328 0.251 0.000 1.042 41 H CA -0.662 55.555 56.048 0.281 0.000 1.276 41 H CB 1.426 31.323 29.762 0.226 0.000 1.681 41 H HN -0.173 nan 8.280 nan 0.000 0.521 42 I N 4.250 125.085 120.570 0.442 0.000 2.436 42 I HA 0.122 4.291 4.170 -0.002 0.000 0.289 42 I C -0.430 175.863 176.117 0.293 0.000 1.010 42 I CA -0.531 60.905 61.300 0.227 0.000 1.098 42 I CB 1.432 39.516 38.000 0.140 0.000 1.266 42 I HN 0.729 nan 8.210 nan 0.000 0.434 43 D N 5.228 125.742 120.400 0.189 0.000 2.274 43 D HA 0.528 5.167 4.640 -0.002 0.000 0.239 43 D C -0.790 175.650 176.300 0.233 0.000 1.104 43 D CA 0.105 54.243 54.000 0.231 0.000 0.840 43 D CB 0.973 41.892 40.800 0.199 0.000 1.100 43 D HN 0.514 nan 8.370 nan 0.000 0.477 44 C N 2.822 122.234 119.300 0.186 0.000 2.973 44 C HA 1.048 5.507 4.460 -0.002 0.000 0.329 44 C C -0.371 174.561 174.990 -0.096 0.000 1.327 44 C CA -0.567 58.541 59.018 0.149 0.000 1.632 44 C CB 1.002 28.798 27.740 0.095 0.000 2.098 44 C HN 0.807 nan 8.230 nan 0.000 0.469 45 A N -0.858 121.760 122.820 -0.337 0.000 2.594 45 A HA 0.570 4.889 4.320 -0.002 0.000 0.296 45 A C -0.020 177.369 177.584 -0.325 0.000 1.056 45 A CA -0.234 51.484 52.037 -0.532 0.000 0.693 45 A CB 0.129 18.418 19.000 -1.186 0.000 1.278 45 A HN 1.082 nan 8.150 nan 0.000 0.408 46 H N 1.375 120.331 119.070 -0.190 0.000 2.353 46 H HA -0.137 4.421 4.556 0.004 0.000 0.298 46 H C 1.601 176.787 175.328 -0.237 0.000 1.103 46 H CA 3.234 59.217 56.048 -0.108 0.000 1.293 46 H CB 0.271 30.029 29.762 -0.006 0.000 1.372 46 H HN 0.500 nan 8.280 nan 0.000 0.501 47 V N 0.241 119.793 119.914 -0.603 0.000 2.913 47 V HA -0.191 3.928 4.120 -0.002 0.000 0.260 47 V C 1.230 177.020 176.094 -0.505 0.000 1.098 47 V CA 1.266 62.875 62.300 -1.151 0.000 1.121 47 V CB -0.799 30.022 31.823 -1.669 0.000 0.714 47 V HN 0.512 nan 8.190 nan 0.000 0.487 48 Y N 0.298 120.462 120.300 -0.227 0.000 2.571 48 Y HA 0.097 4.648 4.550 0.000 0.000 0.294 48 Y C 1.759 177.656 175.900 -0.004 0.000 1.141 48 Y CA -0.179 57.916 58.100 -0.008 0.000 1.308 48 Y CB -0.970 37.555 38.460 0.108 0.000 1.002 48 Y HN 0.460 nan 8.280 nan 0.000 0.551 49 Q N 0.224 120.054 119.800 0.050 0.000 2.494 49 Q HA -0.287 4.052 4.340 -0.002 0.000 0.272 49 Q C 0.075 176.129 176.000 0.089 0.000 1.145 49 Q CA 0.986 56.828 55.803 0.064 0.000 0.943 49 Q CB -2.355 26.460 28.738 0.128 0.000 1.338 49 Q HN 0.905 nan 8.270 nan 0.000 0.492 50 N N -2.546 116.215 118.700 0.101 0.000 2.142 50 N HA 0.116 4.855 4.740 -0.002 0.000 0.233 50 N C 0.505 176.064 175.510 0.082 0.000 1.335 50 N CA -0.382 52.724 53.050 0.092 0.000 0.837 50 N CB 0.499 39.047 38.487 0.102 0.000 1.238 50 N HN 0.103 nan 8.380 nan 0.000 0.501 51 E N 1.223 121.470 120.200 0.079 0.000 2.150 51 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 51 E C 1.269 177.898 176.600 0.047 0.000 0.985 51 E CA 0.935 57.375 56.400 0.067 0.000 0.814 51 E CB -0.058 29.684 29.700 0.070 0.000 0.752 51 E HN 0.376 nan 8.360 nan 0.000 0.466 52 N N 1.343 120.072 118.700 0.048 0.000 2.069 52 N HA -0.212 4.527 4.740 -0.002 0.000 0.191 52 N C 1.493 177.017 175.510 0.025 0.000 1.031 52 N CA 1.586 54.656 53.050 0.033 0.000 0.852 52 N CB 0.077 38.586 38.487 0.036 0.000 1.018 52 N HN 0.030 nan 8.380 nan 0.000 0.423 53 E N -0.663 119.555 120.200 0.030 0.000 2.152 53 E HA -0.029 4.320 4.350 -0.002 0.000 0.192 53 E C 2.055 178.665 176.600 0.017 0.000 0.983 53 E CA 0.593 57.006 56.400 0.021 0.000 0.818 53 E CB -0.160 29.555 29.700 0.024 0.000 0.758 53 E HN 0.156 nan 8.360 nan 0.000 0.467 54 V N 0.558 120.487 119.914 0.026 0.000 2.295 54 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 54 V C 2.267 178.366 176.094 0.008 0.000 1.049 54 V CA 2.030 64.343 62.300 0.022 0.000 1.024 54 V CB -1.139 30.708 31.823 0.041 0.000 0.648 54 V HN 0.438 nan 8.190 nan 0.000 0.447 55 G N -0.149 108.655 108.800 0.006 0.000 2.440 55 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 55 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 55 G C 1.682 176.576 174.900 -0.009 0.000 1.154 55 G CA 1.261 46.356 45.100 -0.009 0.000 0.767 55 G HN 0.377 nan 8.290 nan 0.000 0.552 56 V N 1.574 121.487 119.914 -0.003 0.000 2.287 56 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 56 V C 3.336 179.426 176.094 -0.007 0.000 1.053 56 V CA 2.166 64.464 62.300 -0.004 0.000 1.027 56 V CB -0.941 30.882 31.823 0.000 0.000 0.646 56 V HN 0.497 nan 8.190 nan 0.000 0.447 57 A N -0.169 122.647 122.820 -0.006 0.000 1.877 57 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 57 A C 2.183 179.760 177.584 -0.011 0.000 1.186 57 A CA 1.988 54.020 52.037 -0.010 0.000 0.620 57 A CB -0.559 18.433 19.000 -0.012 0.000 0.822 57 A HN 0.502 nan 8.150 nan 0.000 0.443 58 I N -0.648 119.915 120.570 -0.011 0.000 2.163 58 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 58 I C 2.837 178.944 176.117 -0.017 0.000 1.085 58 I CA 1.940 63.231 61.300 -0.014 0.000 1.347 58 I CB -0.367 37.619 38.000 -0.023 0.000 1.044 58 I HN 0.544 nan 8.210 nan 0.000 0.408 59 Q N 0.792 120.581 119.800 -0.018 0.000 2.084 59 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 59 Q C 2.123 178.116 176.000 -0.012 0.000 0.978 59 Q CA 1.484 57.276 55.803 -0.017 0.000 0.844 59 Q CB 0.084 28.812 28.738 -0.017 0.000 0.898 59 Q HN 0.380 nan 8.270 nan 0.000 0.426 60 E N 0.540 120.734 120.200 -0.010 0.000 2.085 60 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 60 E C 1.921 178.517 176.600 -0.007 0.000 0.994 60 E CA 1.025 57.420 56.400 -0.008 0.000 0.801 60 E CB -0.020 29.676 29.700 -0.007 0.000 0.743 60 E HN 0.283 nan 8.360 nan 0.000 0.453 61 K N 0.483 120.879 120.400 -0.007 0.000 2.155 61 K HA 0.001 4.320 4.320 -0.002 0.000 0.203 61 K C 2.392 178.991 176.600 -0.003 0.000 1.052 61 K CA 0.348 56.632 56.287 -0.005 0.000 0.948 61 K CB -0.315 32.182 32.500 -0.004 0.000 0.728 61 K HN 0.189 nan 8.250 nan 0.000 0.448 62 L N 0.301 121.521 121.223 -0.005 0.000 2.056 62 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 62 L C 2.556 179.425 176.870 -0.002 0.000 1.078 62 L CA 1.221 56.059 54.840 -0.003 0.000 0.749 62 L CB -0.297 41.757 42.059 -0.009 0.000 0.901 62 L HN 0.118 nan 8.230 nan 0.000 0.433 63 R N 0.050 120.548 120.500 -0.004 0.000 2.092 63 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 63 R C 2.011 178.310 176.300 -0.001 0.000 1.119 63 R CA 1.140 57.239 56.100 -0.003 0.000 0.970 63 R CB -0.187 30.110 30.300 -0.004 0.000 0.864 63 R HN 0.413 nan 8.270 nan 0.000 0.440 64 E N 0.683 120.882 120.200 -0.002 0.000 2.409 64 E HA -0.140 4.209 4.350 -0.002 0.000 0.198 64 E C 0.006 176.607 176.600 0.000 0.000 1.024 64 E CA 0.244 56.643 56.400 -0.001 0.000 0.861 64 E CB 0.141 29.839 29.700 -0.002 0.000 0.788 64 E HN 0.247 nan 8.360 nan 0.000 0.521 65 Q N -1.283 118.518 119.800 0.002 0.000 2.494 65 Q HA -0.213 4.125 4.340 -0.002 0.000 0.266 65 Q C 0.953 176.956 176.000 0.005 0.000 1.053 65 Q CA 0.301 56.106 55.803 0.004 0.000 1.029 65 Q CB -1.957 26.783 28.738 0.004 0.000 1.423 65 Q HN 0.201 nan 8.270 nan 0.000 0.516 66 V N -0.887 119.029 119.914 0.003 0.000 2.548 66 V HA -0.090 4.029 4.120 -0.002 0.000 0.249 66 V C 1.076 177.175 176.094 0.008 0.000 1.055 66 V CA 1.739 64.041 62.300 0.003 0.000 1.065 66 V CB 0.216 32.039 31.823 -0.000 0.000 0.681 66 V HN 0.411 nan 8.190 nan 0.000 0.462 67 V N -3.247 116.673 119.914 0.011 0.000 3.114 67 V HA 0.586 4.705 4.120 -0.002 0.000 0.308 67 V C -0.926 175.179 176.094 0.018 0.000 1.168 67 V CA -1.435 60.877 62.300 0.019 0.000 1.015 67 V CB 2.129 33.967 31.823 0.026 0.000 1.050 67 V HN 0.134 nan 8.190 nan 0.000 0.433 68 K N 0.714 121.129 120.400 0.025 0.000 2.098 68 K HA 0.537 4.856 4.320 -0.002 0.000 0.258 68 K C 0.672 177.292 176.600 0.033 0.000 0.973 68 K CA -0.913 55.390 56.287 0.027 0.000 0.898 68 K CB 1.839 34.357 32.500 0.030 0.000 1.057 68 K HN 0.735 nan 8.250 nan 0.000 0.447 69 R N 2.205 122.723 120.500 0.031 0.000 2.105 69 R HA -0.180 4.159 4.340 -0.002 0.000 0.239 69 R C 1.671 178.014 176.300 0.073 0.000 1.135 69 R CA 2.077 58.194 56.100 0.028 0.000 0.967 69 R CB -0.220 30.096 30.300 0.027 0.000 0.861 69 R HN 0.770 nan 8.270 nan 0.000 0.442 70 E N 0.330 120.588 120.200 0.097 0.000 2.338 70 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 70 E C 0.957 177.618 176.600 0.101 0.000 1.007 70 E CA 1.292 57.761 56.400 0.114 0.000 0.849 70 E CB -0.186 29.561 29.700 0.079 0.000 0.774 70 E HN 0.601 nan 8.360 nan 0.000 0.506 71 E N 0.565 120.815 120.200 0.083 0.000 2.371 71 E HA 0.135 4.484 4.350 -0.002 0.000 0.194 71 E C 0.481 177.151 176.600 0.117 0.000 1.012 71 E CA -0.017 56.436 56.400 0.089 0.000 0.860 71 E CB 0.234 29.973 29.700 0.066 0.000 0.811 71 E HN 0.228 nan 8.360 nan 0.000 0.502 72 L N 0.641 121.928 121.223 0.106 0.000 2.357 72 L HA 0.334 4.673 4.340 -0.002 0.000 0.273 72 L C -0.515 176.451 176.870 0.159 0.000 1.080 72 L CA -0.699 54.217 54.840 0.127 0.000 0.803 72 L CB 0.812 42.907 42.059 0.060 0.000 1.174 72 L HN -0.056 nan 8.230 nan 0.000 0.443 73 F N 3.935 123.920 119.950 0.059 0.000 2.430 73 F HA 0.481 5.006 4.527 -0.003 0.000 0.362 73 F C -0.598 175.226 175.800 0.039 0.000 1.103 73 F CA -0.642 57.366 58.000 0.014 0.000 1.045 73 F CB 0.724 39.686 39.000 -0.063 0.000 1.276 73 F HN 0.094 nan 8.300 nan 0.000 0.444 74 I N 7.013 127.508 120.570 -0.126 0.000 2.339 74 I HA 0.391 4.560 4.170 -0.002 0.000 0.290 74 I C -0.490 175.593 176.117 -0.057 0.000 0.994 74 I CA -0.920 60.370 61.300 -0.017 0.000 1.191 74 I CB 1.231 39.172 38.000 -0.097 0.000 1.343 74 I HN 0.130 nan 8.210 nan 0.000 0.458 75 V N 5.282 125.269 119.914 0.122 0.000 2.513 75 V HA 0.666 4.785 4.120 -0.002 0.000 0.299 75 V C 0.195 176.355 176.094 0.111 0.000 1.035 75 V CA -0.322 62.057 62.300 0.131 0.000 0.889 75 V CB 1.903 33.882 31.823 0.260 0.000 0.988 75 V HN 0.900 nan 8.190 nan 0.000 0.440 76 S N 3.348 119.123 115.700 0.125 0.000 2.806 76 S HA 0.783 5.252 4.470 -0.002 0.000 0.306 76 S C -1.528 173.100 174.600 0.046 0.000 1.167 76 S CA -0.823 57.444 58.200 0.112 0.000 0.847 76 S CB 2.024 65.321 63.200 0.162 0.000 1.216 76 S HN 0.729 nan 8.310 nan 0.000 0.532 77 K N 1.112 121.469 120.400 -0.072 0.000 2.525 77 K HA 0.428 4.747 4.320 -0.002 0.000 0.254 77 K C -1.719 174.754 176.600 -0.213 0.000 0.934 77 K CA -0.757 55.335 56.287 -0.325 0.000 0.802 77 K CB 1.923 34.178 32.500 -0.408 0.000 1.295 77 K HN 0.431 nan 8.250 nan 0.000 0.433 78 L N 3.551 124.491 121.223 -0.472 0.000 2.433 78 L HA 0.191 4.530 4.340 -0.002 0.000 0.275 78 L C -0.270 176.725 176.870 0.208 0.000 1.128 78 L CA 0.056 54.818 54.840 -0.129 0.000 0.875 78 L CB 0.164 42.070 42.059 -0.255 0.000 1.171 78 L HN 0.647 nan 8.230 nan 0.000 0.463 79 W N 5.900 127.300 121.300 0.167 0.000 2.161 79 W HA 0.095 4.761 4.660 0.010 0.000 0.344 79 W C 0.837 177.435 176.519 0.132 0.000 1.262 79 W CA -0.962 56.481 57.345 0.163 0.000 1.270 79 W CB 1.334 30.928 29.460 0.224 0.000 1.126 79 W HN 0.665 nan 8.180 nan 0.000 0.598 80 C N 1.521 119.856 119.300 -1.608 0.000 2.410 80 C HA -0.209 4.250 4.460 -0.002 0.000 0.281 80 C C 2.531 176.927 174.990 -0.990 0.000 1.318 80 C CA 1.864 59.894 59.018 -1.648 0.000 1.776 80 C CB -1.859 24.090 27.740 -2.986 0.000 1.942 80 C HN 0.752 nan 8.230 nan 0.000 0.508 81 T N -3.478 110.750 114.554 -0.542 0.000 3.148 81 T HA -0.003 4.346 4.350 -0.002 0.000 0.253 81 T C 0.627 175.112 174.700 -0.358 0.000 1.134 81 T CA 0.772 62.717 62.100 -0.258 0.000 1.051 81 T CB -0.499 68.320 68.868 -0.081 0.000 0.959 81 T HN 0.622 nan 8.240 nan 0.000 0.525 82 Y N -0.218 120.116 120.300 0.058 0.000 2.696 82 Y HA 0.418 4.965 4.550 -0.004 0.000 0.260 82 Y C 1.775 177.771 175.900 0.161 0.000 1.165 82 Y CA -1.215 56.954 58.100 0.116 0.000 1.189 82 Y CB -0.271 38.266 38.460 0.127 0.000 1.180 82 Y HN 0.408 nan 8.280 nan 0.000 0.538 83 H N -0.056 119.034 119.070 0.034 0.000 2.495 83 H HA -0.017 4.538 4.556 -0.002 0.000 0.287 83 H C 0.228 175.587 175.328 0.052 0.000 1.033 83 H CA 0.193 56.259 56.048 0.029 0.000 1.307 83 H CB 0.439 30.189 29.762 -0.020 0.000 1.401 83 H HN 0.386 nan 8.280 nan 0.000 0.555 84 E N 1.732 122.033 120.200 0.168 0.000 2.465 84 E HA -0.082 4.267 4.350 -0.002 0.000 0.260 84 E C 1.105 177.763 176.600 0.098 0.000 0.980 84 E CA -0.070 56.396 56.400 0.110 0.000 0.927 84 E CB 0.994 30.742 29.700 0.079 0.000 0.934 84 E HN 0.254 nan 8.360 nan 0.000 0.459 85 K N 2.785 123.230 120.400 0.074 0.000 2.089 85 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 85 K C 1.823 178.455 176.600 0.054 0.000 1.048 85 K CA 1.763 58.084 56.287 0.056 0.000 0.926 85 K CB -0.216 32.311 32.500 0.045 0.000 0.714 85 K HN 0.662 nan 8.250 nan 0.000 0.448 86 G N -0.001 108.833 108.800 0.056 0.000 2.559 86 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.216 86 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.216 86 G C 1.187 176.130 174.900 0.071 0.000 1.126 86 G CA 0.383 45.515 45.100 0.053 0.000 0.778 86 G HN 0.242 nan 8.290 nan 0.000 0.543 87 L N 0.002 121.289 121.223 0.106 0.000 2.554 87 L HA 0.131 4.470 4.340 -0.002 0.000 0.225 87 L C 2.557 179.523 176.870 0.161 0.000 1.104 87 L CA -0.167 54.773 54.840 0.167 0.000 0.866 87 L CB 0.165 42.377 42.059 0.255 0.000 1.047 87 L HN 0.010 nan 8.230 nan 0.000 0.468 88 V N 0.797 120.781 119.914 0.117 0.000 2.295 88 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 88 V C 2.606 178.726 176.094 0.043 0.000 1.049 88 V CA 2.094 64.452 62.300 0.097 0.000 1.024 88 V CB -0.447 31.415 31.823 0.064 0.000 0.648 88 V HN 0.456 nan 8.190 nan 0.000 0.447 89 K N 0.188 120.594 120.400 0.009 0.000 2.057 89 K HA -0.126 4.193 4.320 -0.002 0.000 0.206 89 K C 2.178 178.740 176.600 -0.064 0.000 1.050 89 K CA 1.610 57.874 56.287 -0.040 0.000 0.935 89 K CB -0.625 31.853 32.500 -0.036 0.000 0.715 89 K HN 0.469 nan 8.250 nan 0.000 0.439 90 G N 0.410 109.190 108.800 -0.034 0.000 2.422 90 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 90 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 90 G C 1.563 176.383 174.900 -0.133 0.000 1.146 90 G CA 0.938 46.007 45.100 -0.052 0.000 0.769 90 G HN 0.450 nan 8.290 nan 0.000 0.547 91 A N -0.133 122.575 122.820 -0.186 0.000 1.902 91 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 91 A C 2.589 180.021 177.584 -0.253 0.000 1.181 91 A CA 1.801 53.593 52.037 -0.408 0.000 0.623 91 A CB -1.211 17.473 19.000 -0.526 0.000 0.818 91 A HN 0.514 nan 8.150 nan 0.000 0.443 92 C N -0.476 118.713 119.300 -0.186 0.000 2.429 92 C HA -0.136 4.323 4.460 -0.002 0.000 0.277 92 C C 2.773 177.581 174.990 -0.303 0.000 1.262 92 C CA 1.633 60.410 59.018 -0.401 0.000 1.733 92 C CB -1.423 25.992 27.740 -0.541 0.000 2.010 92 C HN 0.682 nan 8.230 nan 0.000 0.483 93 Q N 0.037 119.711 119.800 -0.209 0.000 2.224 93 Q HA -0.174 4.165 4.340 -0.002 0.000 0.203 93 Q C 2.155 178.079 176.000 -0.127 0.000 0.970 93 Q CA 1.438 57.149 55.803 -0.154 0.000 0.865 93 Q CB -0.141 28.532 28.738 -0.109 0.000 0.922 93 Q HN 0.567 nan 8.270 nan 0.000 0.445 94 K N 0.616 120.931 120.400 -0.142 0.000 2.025 94 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 94 K C 1.934 178.486 176.600 -0.080 0.000 1.049 94 K CA 1.778 58.000 56.287 -0.109 0.000 0.933 94 K CB -0.601 31.804 32.500 -0.159 0.000 0.714 94 K HN -0.023 nan 8.250 nan 0.000 0.438 95 T N 1.460 115.948 114.554 -0.110 0.000 2.720 95 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 95 T C 1.687 176.339 174.700 -0.080 0.000 1.037 95 T CA 1.678 63.744 62.100 -0.056 0.000 1.144 95 T CB -0.249 68.594 68.868 -0.042 0.000 0.864 95 T HN 0.142 nan 8.240 nan 0.000 0.444 96 L N 0.598 121.742 121.223 -0.133 0.000 2.046 96 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 96 L C 2.857 179.677 176.870 -0.084 0.000 1.077 96 L CA 1.219 55.983 54.840 -0.127 0.000 0.747 96 L CB -0.570 41.401 42.059 -0.146 0.000 0.896 96 L HN 0.283 nan 8.230 nan 0.000 0.432 97 S N -0.338 115.322 115.700 -0.066 0.000 2.356 97 S HA -0.206 4.263 4.470 -0.002 0.000 0.223 97 S C 1.649 176.235 174.600 -0.023 0.000 1.032 97 S CA 1.668 59.844 58.200 -0.040 0.000 1.005 97 S CB -0.188 62.993 63.200 -0.031 0.000 0.867 97 S HN 0.390 nan 8.310 nan 0.000 0.449 98 D N 1.245 121.639 120.400 -0.009 0.000 2.117 98 D HA -0.023 4.616 4.640 -0.002 0.000 0.197 98 D C 1.821 178.120 176.300 -0.001 0.000 0.987 98 D CA 0.988 54.996 54.000 0.012 0.000 0.829 98 D CB -0.405 40.423 40.800 0.046 0.000 0.961 98 D HN 0.400 nan 8.370 nan 0.000 0.460 99 L N -0.021 121.190 121.223 -0.019 0.000 2.465 99 L HA 0.007 4.346 4.340 -0.002 0.000 0.224 99 L C 0.512 177.352 176.870 -0.050 0.000 1.145 99 L CA 0.386 55.206 54.840 -0.033 0.000 0.834 99 L CB -0.271 41.758 42.059 -0.052 0.000 0.944 99 L HN 0.029 nan 8.230 nan 0.000 0.451 100 K N -0.010 120.361 120.400 -0.049 0.000 3.192 100 K HA -0.171 4.148 4.320 -0.002 0.000 0.278 100 K C -0.486 176.069 176.600 -0.074 0.000 1.164 100 K CA 0.438 56.695 56.287 -0.050 0.000 0.816 100 K CB -2.027 30.452 32.500 -0.035 0.000 1.256 100 K HN 0.266 nan 8.250 nan 0.000 0.497 101 L N -0.086 121.075 121.223 -0.104 0.000 2.330 101 L HA 0.290 4.629 4.340 -0.002 0.000 0.271 101 L C 1.175 177.967 176.870 -0.130 0.000 1.013 101 L CA -0.937 53.808 54.840 -0.158 0.000 0.816 101 L CB 1.226 43.138 42.059 -0.244 0.000 1.287 101 L HN -0.080 nan 8.230 nan 0.000 0.435 102 D N 0.121 120.455 120.400 -0.111 0.000 2.234 102 D HA -0.007 4.632 4.640 -0.002 0.000 0.205 102 D C -0.465 175.871 176.300 0.060 0.000 0.962 102 D CA 1.462 55.462 54.000 0.000 0.000 0.855 102 D CB 0.229 41.095 40.800 0.111 0.000 0.951 102 D HN 0.457 nan 8.370 nan 0.000 0.500 103 Y N -2.140 118.090 120.300 -0.116 0.000 2.624 103 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 103 Y C -1.552 174.249 175.900 -0.165 0.000 1.155 103 Y CA -1.391 56.620 58.100 -0.148 0.000 1.046 103 Y CB 0.686 39.061 38.460 -0.141 0.000 1.316 103 Y HN -0.349 nan 8.280 nan 0.000 0.457 104 L N 2.737 123.892 121.223 -0.113 0.000 2.334 104 L HA 0.365 4.704 4.340 -0.002 0.000 0.275 104 L C 0.354 177.178 176.870 -0.076 0.000 1.036 104 L CA -0.664 54.069 54.840 -0.180 0.000 0.807 104 L CB 1.357 43.318 42.059 -0.164 0.000 1.231 104 L HN 0.831 nan 8.230 nan 0.000 0.438 105 D N 1.388 121.619 120.400 -0.282 0.000 2.183 105 D HA 0.011 4.650 4.640 -0.002 0.000 0.203 105 D C -0.024 176.018 176.300 -0.431 0.000 0.969 105 D CA 1.392 55.082 54.000 -0.516 0.000 0.842 105 D CB 0.623 40.617 40.800 -1.344 0.000 0.957 105 D HN 0.096 nan 8.370 nan 0.000 0.484 106 L N -0.290 120.779 121.223 -0.256 0.000 2.513 106 L HA 0.331 4.670 4.340 -0.002 0.000 0.261 106 L C -2.108 174.815 176.870 0.089 0.000 0.945 106 L CA -0.891 53.934 54.840 -0.024 0.000 0.848 106 L CB 2.207 44.341 42.059 0.125 0.000 1.334 106 L HN -0.231 nan 8.230 nan 0.000 0.407 107 Y N 4.941 125.196 120.300 -0.076 0.000 2.361 107 Y HA 0.744 5.292 4.550 -0.003 0.000 0.337 107 Y C -1.548 174.316 175.900 -0.061 0.000 0.965 107 Y CA -1.004 57.048 58.100 -0.080 0.000 1.091 107 Y CB 1.546 39.939 38.460 -0.112 0.000 1.182 107 Y HN 0.568 nan 8.280 nan 0.000 0.450 108 L N 6.606 127.645 121.223 -0.306 0.000 2.334 108 L HA 0.537 4.876 4.340 -0.002 0.000 0.276 108 L C -0.389 176.267 176.870 -0.357 0.000 1.014 108 L CA -1.096 53.592 54.840 -0.252 0.000 0.815 108 L CB 2.061 44.007 42.059 -0.189 0.000 1.268 108 L HN 0.537 nan 8.230 nan 0.000 0.428 109 I N 1.824 122.277 120.570 -0.195 0.000 2.494 109 I HA -0.047 4.122 4.170 -0.002 0.000 0.289 109 I C 1.289 177.425 176.117 0.030 0.000 1.106 109 I CA 0.151 61.398 61.300 -0.088 0.000 1.369 109 I CB 0.519 38.538 38.000 0.030 0.000 1.410 109 I HN 0.717 nan 8.210 nan 0.000 0.523 110 H N 5.785 124.832 119.070 -0.038 0.000 2.353 110 H HA -0.067 4.487 4.556 -0.003 0.000 0.300 110 H C -0.350 174.851 175.328 -0.213 0.000 1.090 110 H CA 1.331 57.338 56.048 -0.069 0.000 1.327 110 H CB 0.426 30.260 29.762 0.119 0.000 1.383 110 H HN 0.541 nan 8.280 nan 0.000 0.508 111 W N -1.697 119.679 121.300 0.126 0.000 3.118 111 W HA 0.254 4.910 4.660 -0.005 0.000 0.328 111 W C -1.877 174.635 176.519 -0.012 0.000 1.239 111 W CA -1.944 55.392 57.345 -0.015 0.000 1.176 111 W CB 1.332 30.598 29.460 -0.323 0.000 1.433 111 W HN -0.184 nan 8.180 nan 0.000 0.562 112 P HA -0.026 nan 4.420 nan 0.000 0.237 112 P C 0.428 177.619 177.300 -0.181 0.000 1.178 112 P CA 0.865 63.718 63.100 -0.411 0.000 0.766 112 P CB 0.048 31.105 31.700 -1.072 0.000 0.876 113 T N -1.746 112.616 114.554 -0.321 0.000 2.728 113 T HA 0.579 4.928 4.350 -0.002 0.000 0.296 113 T C 0.644 174.878 174.700 -0.776 0.000 0.940 113 T CA -0.756 60.926 62.100 -0.697 0.000 1.013 113 T CB 1.282 69.622 68.868 -0.880 0.000 0.912 113 T HN -0.014 nan 8.240 nan 0.000 0.484 114 G N 2.962 111.501 108.800 -0.434 0.000 2.372 114 G HA2 0.554 4.513 3.960 -0.002 0.000 0.283 114 G HA3 0.554 4.513 3.960 -0.002 0.000 0.283 114 G C -0.898 173.998 174.900 -0.005 0.000 1.177 114 G CA -0.572 44.174 45.100 -0.591 0.000 0.842 114 G HN 0.589 nan 8.290 nan 0.000 0.503 115 F N 0.229 119.966 119.950 -0.356 0.000 2.507 115 F HA 0.484 5.008 4.527 -0.005 0.000 0.327 115 F C 0.730 176.442 175.800 -0.146 0.000 1.068 115 F CA -2.163 55.713 58.000 -0.206 0.000 0.965 115 F CB 1.772 40.617 39.000 -0.258 0.000 1.192 115 F HN 0.377 nan 8.300 nan 0.000 0.476 116 K N 4.446 124.912 120.400 0.110 0.000 2.530 116 K HA 0.028 4.347 4.320 -0.002 0.000 0.280 116 K C -2.423 174.184 176.600 0.012 0.000 1.004 116 K CA -0.903 55.406 56.287 0.036 0.000 1.071 116 K CB 0.148 32.656 32.500 0.013 0.000 0.876 116 K HN 0.242 nan 8.250 nan 0.000 0.487 117 P HA 0.177 nan 4.420 nan 0.000 0.272 117 P C -0.130 177.135 177.300 -0.057 0.000 1.223 117 P CA -0.048 62.997 63.100 -0.093 0.000 0.784 117 P CB 1.103 32.751 31.700 -0.087 0.000 0.923 118 G N 1.011 109.762 108.800 -0.083 0.000 2.359 118 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.293 118 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.293 118 G C 0.126 175.017 174.900 -0.016 0.000 1.300 118 G CA -0.574 44.509 45.100 -0.029 0.000 0.888 118 G HN 0.296 nan 8.290 nan 0.000 0.541 119 K N -0.012 120.381 120.400 -0.011 0.000 2.167 119 K HA 0.066 4.385 4.320 -0.002 0.000 0.203 119 K C 0.688 177.205 176.600 -0.137 0.000 1.052 119 K CA 0.742 57.003 56.287 -0.045 0.000 0.956 119 K CB 0.049 32.523 32.500 -0.042 0.000 0.735 119 K HN 0.523 nan 8.250 nan 0.000 0.451 120 E N 0.722 120.886 120.200 -0.059 0.000 2.366 120 E HA -0.052 4.297 4.350 -0.002 0.000 0.266 120 E C 0.140 176.810 176.600 0.116 0.000 1.015 120 E CA -0.344 56.043 56.400 -0.021 0.000 0.906 120 E CB 0.334 30.070 29.700 0.061 0.000 0.979 120 E HN 0.055 nan 8.360 nan 0.000 0.443 121 F N 1.510 121.582 119.950 0.203 0.000 2.234 121 F HA -0.025 4.495 4.527 -0.012 0.000 0.299 121 F C 0.802 176.770 175.800 0.281 0.000 1.087 121 F CA 0.738 58.883 58.000 0.241 0.000 1.340 121 F CB 0.009 38.995 39.000 -0.023 0.000 1.031 121 F HN 0.358 nan 8.300 nan 0.000 0.500 122 F N 1.580 121.816 119.950 0.475 0.000 2.564 122 F HA 0.343 4.869 4.527 -0.002 0.000 0.368 122 F C -2.319 173.505 175.800 0.040 0.000 1.127 122 F CA -2.646 55.494 58.000 0.233 0.000 1.170 122 F CB 0.450 39.543 39.000 0.155 0.000 1.397 122 F HN -0.286 nan 8.300 nan 0.000 0.493 123 P HA 0.178 nan 4.420 nan 0.000 0.275 123 P C -0.598 176.673 177.300 -0.048 0.000 1.276 123 P CA 0.232 63.349 63.100 0.027 0.000 0.782 123 P CB 1.105 32.814 31.700 0.016 0.000 0.851 124 L N 3.280 124.491 121.223 -0.019 0.000 2.334 124 L HA 0.375 4.714 4.340 -0.002 0.000 0.272 124 L C 1.037 177.879 176.870 -0.046 0.000 1.020 124 L CA -0.924 53.887 54.840 -0.049 0.000 0.812 124 L CB 1.340 43.381 42.059 -0.030 0.000 1.264 124 L HN 0.350 nan 8.230 nan 0.000 0.439 125 D N -0.117 120.249 120.400 -0.058 0.000 2.451 125 D HA 0.079 4.718 4.640 -0.002 0.000 0.259 125 D C 0.459 176.736 176.300 -0.038 0.000 1.201 125 D CA -0.452 53.520 54.000 -0.046 0.000 1.028 125 D CB 0.699 41.468 40.800 -0.051 0.000 1.095 125 D HN 0.356 nan 8.370 nan 0.000 0.539 126 E N -0.902 119.279 120.200 -0.032 0.000 2.268 126 E HA -0.042 4.307 4.350 -0.002 0.000 0.195 126 E C 1.467 178.050 176.600 -0.029 0.000 0.995 126 E CA 0.724 57.108 56.400 -0.026 0.000 0.836 126 E CB -0.179 29.507 29.700 -0.022 0.000 0.763 126 E HN 0.328 nan 8.360 nan 0.000 0.491 127 S N -1.364 114.314 115.700 -0.036 0.000 2.593 127 S HA 0.180 4.649 4.470 -0.002 0.000 0.217 127 S C 1.303 175.875 174.600 -0.047 0.000 0.966 127 S CA 0.645 58.821 58.200 -0.039 0.000 0.914 127 S CB -0.029 63.145 63.200 -0.042 0.000 0.776 127 S HN 0.468 nan 8.310 nan 0.000 0.523 128 G N 1.481 110.251 108.800 -0.051 0.000 2.157 128 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.248 128 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.248 128 G C -0.153 174.698 174.900 -0.082 0.000 0.979 128 G CA -0.255 44.808 45.100 -0.061 0.000 0.650 128 G HN 0.485 nan 8.290 nan 0.000 0.529 129 N N 0.137 118.787 118.700 -0.083 0.000 2.498 129 N HA 0.453 5.192 4.740 -0.002 0.000 0.287 129 N C 0.629 176.063 175.510 -0.126 0.000 1.097 129 N CA -0.293 52.695 53.050 -0.103 0.000 0.973 129 N CB 1.938 40.371 38.487 -0.090 0.000 1.153 129 N HN 0.062 nan 8.380 nan 0.000 0.472 130 V N 1.605 121.409 119.914 -0.183 0.000 2.740 130 V HA -0.000 4.119 4.120 -0.002 0.000 0.303 130 V C 0.549 176.514 176.094 -0.214 0.000 1.054 130 V CA -0.360 61.759 62.300 -0.302 0.000 1.106 130 V CB 0.990 32.400 31.823 -0.687 0.000 0.957 130 V HN 0.292 nan 8.190 nan 0.000 0.486 131 V N 8.005 127.804 119.914 -0.192 0.000 2.427 131 V HA 0.202 4.321 4.120 -0.002 0.000 0.268 131 V C -1.681 174.368 176.094 -0.075 0.000 1.046 131 V CA -1.217 61.016 62.300 -0.111 0.000 0.970 131 V CB 0.813 32.594 31.823 -0.070 0.000 1.001 131 V HN 0.799 nan 8.190 nan 0.000 0.476 132 P HA 0.224 nan 4.420 nan 0.000 0.274 132 P C -0.294 177.020 177.300 0.023 0.000 1.237 132 P CA -0.250 62.861 63.100 0.018 0.000 0.793 132 P CB 1.067 32.638 31.700 -0.215 0.000 0.977 133 S N -0.536 115.208 115.700 0.072 0.000 2.672 133 S HA 0.217 4.686 4.470 -0.002 0.000 0.276 133 S C 0.079 174.694 174.600 0.024 0.000 1.207 133 S CA -0.632 57.590 58.200 0.037 0.000 1.002 133 S CB 0.402 63.625 63.200 0.039 0.000 0.998 133 S HN 0.390 nan 8.310 nan 0.000 0.542 134 D N 1.509 121.920 120.400 0.018 0.000 2.608 134 D HA 0.297 4.936 4.640 -0.002 0.000 0.224 134 D C -0.036 176.289 176.300 0.041 0.000 1.123 134 D CA -0.014 53.996 54.000 0.016 0.000 1.030 134 D CB -0.746 40.060 40.800 0.009 0.000 1.093 134 D HN 0.691 nan 8.370 nan 0.000 0.497 135 T N -0.165 114.427 114.554 0.063 0.000 2.883 135 T HA 0.577 4.926 4.350 -0.002 0.000 0.296 135 T C -0.433 174.330 174.700 0.106 0.000 1.117 135 T CA -1.221 60.938 62.100 0.098 0.000 1.006 135 T CB 1.862 70.821 68.868 0.151 0.000 1.191 135 T HN 0.313 nan 8.240 nan 0.000 0.508 136 N N 0.304 119.070 118.700 0.109 0.000 2.525 136 N HA 0.336 5.075 4.740 -0.002 0.000 0.270 136 N C 0.459 176.036 175.510 0.112 0.000 1.321 136 N CA -0.971 52.139 53.050 0.099 0.000 0.797 136 N CB 1.851 40.376 38.487 0.064 0.000 1.529 136 N HN 0.509 nan 8.380 nan 0.000 0.491 137 I N 0.606 121.234 120.570 0.096 0.000 2.208 137 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 137 I C 2.116 178.337 176.117 0.174 0.000 1.097 137 I CA 1.355 62.732 61.300 0.129 0.000 1.363 137 I CB -0.144 37.905 38.000 0.082 0.000 1.051 137 I HN 0.461 nan 8.210 nan 0.000 0.413 138 L N -0.259 121.043 121.223 0.133 0.000 2.072 138 L HA -0.167 4.172 4.340 -0.002 0.000 0.205 138 L C 2.132 179.110 176.870 0.181 0.000 1.079 138 L CA 1.053 55.989 54.840 0.160 0.000 0.752 138 L CB -0.718 41.399 42.059 0.097 0.000 0.906 138 L HN 0.229 nan 8.230 nan 0.000 0.436 139 D N -0.256 120.219 120.400 0.125 0.000 2.117 139 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 139 D C 2.164 178.524 176.300 0.100 0.000 0.987 139 D CA 1.627 55.688 54.000 0.101 0.000 0.829 139 D CB -0.166 40.680 40.800 0.077 0.000 0.961 139 D HN 0.238 nan 8.370 nan 0.000 0.460 140 T N 0.319 114.935 114.554 0.103 0.000 2.746 140 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 140 T C 1.657 176.411 174.700 0.091 0.000 1.039 140 T CA 0.665 62.795 62.100 0.051 0.000 1.142 140 T CB -0.284 68.547 68.868 -0.062 0.000 0.866 140 T HN 0.365 nan 8.240 nan 0.000 0.444 141 W N 1.874 123.169 121.300 -0.008 0.000 2.338 141 W HA -0.165 4.493 4.660 -0.003 0.000 0.304 141 W C 2.584 179.120 176.519 0.028 0.000 1.212 141 W CA 1.199 58.548 57.345 0.006 0.000 1.264 141 W CB -0.393 29.081 29.460 0.024 0.000 1.142 141 W HN 0.304 nan 8.180 nan 0.000 0.512 142 A N 0.809 123.689 122.820 0.100 0.000 1.940 142 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 142 A C 2.103 179.647 177.584 -0.067 0.000 1.176 142 A CA 2.695 54.740 52.037 0.013 0.000 0.631 142 A CB -1.263 17.776 19.000 0.065 0.000 0.814 142 A HN 0.318 nan 8.150 nan 0.000 0.446 143 A N -0.927 121.863 122.820 -0.051 0.000 1.930 143 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 143 A C 2.179 179.692 177.584 -0.118 0.000 1.175 143 A CA 1.754 53.758 52.037 -0.055 0.000 0.627 143 A CB -0.457 18.535 19.000 -0.013 0.000 0.815 143 A HN 0.444 nan 8.150 nan 0.000 0.443 144 M N -0.242 119.228 119.600 -0.217 0.000 2.117 144 M HA -0.166 4.313 4.480 -0.002 0.000 0.262 144 M C 1.871 177.943 176.300 -0.379 0.000 1.065 144 M CA 1.547 56.653 55.300 -0.322 0.000 1.114 144 M CB -1.450 30.813 32.600 -0.563 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.291 120.231 120.200 -0.432 0.000 2.118 145 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 145 E C 1.854 178.427 176.600 -0.046 0.000 0.992 145 E CA 1.141 57.436 56.400 -0.175 0.000 0.804 145 E CB -0.178 29.499 29.700 -0.038 0.000 0.741 145 E HN 0.606 nan 8.360 nan 0.000 0.458 146 E N 0.560 120.720 120.200 -0.067 0.000 2.204 146 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 146 E C 2.128 178.685 176.600 -0.072 0.000 0.990 146 E CA 0.585 56.963 56.400 -0.038 0.000 0.821 146 E CB -0.064 29.616 29.700 -0.034 0.000 0.750 146 E HN 0.302 nan 8.360 nan 0.000 0.477 147 L N 0.362 121.515 121.223 -0.117 0.000 2.093 147 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 147 L C 2.427 179.195 176.870 -0.170 0.000 1.085 147 L CA 0.670 55.426 54.840 -0.140 0.000 0.755 147 L CB -0.470 41.498 42.059 -0.152 0.000 0.904 147 L HN 0.041 nan 8.230 nan 0.000 0.435 148 V N -0.313 119.459 119.914 -0.238 0.000 2.358 148 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 148 V C 2.118 178.094 176.094 -0.197 0.000 1.047 148 V CA 1.809 63.905 62.300 -0.340 0.000 1.035 148 V CB -0.547 30.805 31.823 -0.785 0.000 0.658 148 V HN 0.409 nan 8.190 nan 0.000 0.452 149 D N 0.175 120.534 120.400 -0.069 0.000 2.149 149 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 149 D C 2.033 178.315 176.300 -0.029 0.000 0.990 149 D CA 1.269 55.279 54.000 0.017 0.000 0.839 149 D CB -0.140 40.694 40.800 0.057 0.000 0.948 149 D HN 0.564 nan 8.370 nan 0.000 0.460 150 E N -0.625 119.541 120.200 -0.056 0.000 2.479 150 E HA 0.209 4.558 4.350 -0.002 0.000 0.193 150 E C 1.052 177.607 176.600 -0.074 0.000 1.049 150 E CA 0.255 56.621 56.400 -0.057 0.000 0.870 150 E CB 0.560 30.227 29.700 -0.056 0.000 0.944 150 E HN 0.259 nan 8.360 nan 0.000 0.492 151 G N 1.327 110.068 108.800 -0.098 0.000 2.148 151 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.254 151 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.254 151 G C 0.788 175.629 174.900 -0.100 0.000 0.981 151 G CA 0.230 45.262 45.100 -0.114 0.000 0.670 151 G HN 0.199 nan 8.290 nan 0.000 0.528 152 L N -0.147 121.014 121.223 -0.104 0.000 2.217 152 L HA 0.343 4.682 4.340 -0.002 0.000 0.211 152 L C 1.633 178.442 176.870 -0.102 0.000 1.107 152 L CA 2.035 56.813 54.840 -0.103 0.000 0.783 152 L CB -0.048 41.921 42.059 -0.150 0.000 0.919 152 L HN 0.888 nan 8.230 nan 0.000 0.442 153 V N -5.414 114.422 119.914 -0.130 0.000 2.925 153 V HA 0.405 4.524 4.120 -0.002 0.000 0.311 153 V C 0.515 176.523 176.094 -0.144 0.000 1.104 153 V CA -0.966 61.264 62.300 -0.117 0.000 0.954 153 V CB 2.047 33.783 31.823 -0.145 0.000 1.022 153 V HN 0.035 nan 8.190 nan 0.000 0.427 154 K N 2.061 122.391 120.400 -0.116 0.000 2.262 154 K HA 0.611 4.930 4.320 -0.002 0.000 0.200 154 K C 0.584 177.092 176.600 -0.152 0.000 1.049 154 K CA 1.231 57.425 56.287 -0.156 0.000 0.979 154 K CB 0.718 33.135 32.500 -0.139 0.000 0.773 154 K HN 1.041 nan 8.250 nan 0.000 0.474 155 A N 1.302 124.050 122.820 -0.119 0.000 2.572 155 A HA 0.615 4.934 4.320 -0.002 0.000 0.295 155 A C -1.117 176.433 177.584 -0.057 0.000 1.072 155 A CA -0.937 51.054 52.037 -0.077 0.000 0.691 155 A CB 1.110 20.124 19.000 0.024 0.000 1.291 155 A HN 0.219 nan 8.150 nan 0.000 0.404 156 I N -0.912 119.632 120.570 -0.043 0.000 2.740 156 I HA 0.997 5.166 4.170 -0.002 0.000 0.303 156 I C 0.185 176.413 176.117 0.184 0.000 1.044 156 I CA -0.788 60.501 61.300 -0.018 0.000 1.064 156 I CB 2.263 40.084 38.000 -0.300 0.000 1.249 156 I HN 0.919 nan 8.210 nan 0.000 0.433 157 G N 4.000 112.912 108.800 0.187 0.000 2.706 157 G HA2 0.706 4.665 3.960 -0.002 0.000 0.307 157 G HA3 0.706 4.665 3.960 -0.002 0.000 0.307 157 G C -1.243 173.679 174.900 0.036 0.000 1.307 157 G CA -0.787 44.418 45.100 0.175 0.000 0.790 157 G HN 0.970 nan 8.290 nan 0.000 0.503 158 I N -2.795 117.655 120.570 -0.200 0.000 3.174 158 I HA 0.895 5.064 4.170 -0.002 0.000 0.313 158 I C -1.117 174.822 176.117 -0.297 0.000 1.155 158 I CA -1.055 59.938 61.300 -0.511 0.000 0.977 158 I CB 2.115 39.288 38.000 -1.377 0.000 1.248 158 I HN 0.652 nan 8.210 nan 0.000 0.453 159 S N 2.178 117.757 115.700 -0.203 0.000 2.546 159 S HA 0.437 4.906 4.470 -0.002 0.000 0.272 159 S C -0.324 174.307 174.600 0.053 0.000 1.140 159 S CA -0.446 57.719 58.200 -0.058 0.000 0.920 159 S CB 0.808 63.925 63.200 -0.138 0.000 1.083 159 S HN 0.922 nan 8.310 nan 0.000 0.476 160 N N 1.266 119.991 118.700 0.042 0.000 2.741 160 N HA -0.147 4.592 4.740 -0.002 0.000 0.250 160 N C -1.194 174.409 175.510 0.154 0.000 1.115 160 N CA 0.867 53.929 53.050 0.021 0.000 0.724 160 N CB -1.460 36.687 38.487 -0.567 0.000 1.090 160 N HN 0.443 nan 8.380 nan 0.000 0.558 161 F N 1.677 121.585 119.950 -0.071 0.000 2.404 161 F HA 0.300 4.825 4.527 -0.003 0.000 0.339 161 F C 1.381 177.157 175.800 -0.039 0.000 1.105 161 F CA -1.258 56.693 58.000 -0.082 0.000 1.087 161 F CB 0.766 39.714 39.000 -0.086 0.000 1.143 161 F HN 0.071 nan 8.300 nan 0.000 0.491 162 N N 1.497 120.217 118.700 0.034 0.000 2.379 162 N HA 0.024 4.763 4.740 -0.002 0.000 0.260 162 N C 1.117 176.580 175.510 -0.078 0.000 1.254 162 N CA -0.148 52.906 53.050 0.006 0.000 0.958 162 N CB -0.002 38.449 38.487 -0.060 0.000 1.208 162 N HN 0.668 nan 8.380 nan 0.000 0.532 163 H N -0.295 118.568 119.070 -0.345 0.000 2.457 163 H HA 0.007 4.562 4.556 -0.002 0.000 0.294 163 H C 1.291 176.301 175.328 -0.530 0.000 1.064 163 H CA 1.089 56.746 56.048 -0.651 0.000 1.330 163 H CB -0.282 28.809 29.762 -1.118 0.000 1.395 163 H HN 0.505 nan 8.280 nan 0.000 0.541 164 L N 0.509 121.154 121.223 -0.962 0.000 2.093 164 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 164 L C 2.886 179.566 176.870 -0.316 0.000 1.085 164 L CA 1.320 55.758 54.840 -0.671 0.000 0.755 164 L CB -0.377 41.358 42.059 -0.540 0.000 0.904 164 L HN 0.276 nan 8.230 nan 0.000 0.435 165 Q N -0.631 119.034 119.800 -0.226 0.000 2.119 165 Q HA -0.143 4.196 4.340 -0.002 0.000 0.201 165 Q C 2.349 178.383 176.000 0.057 0.000 0.972 165 Q CA 1.266 57.017 55.803 -0.085 0.000 0.847 165 Q CB -0.109 28.529 28.738 -0.168 0.000 0.903 165 Q HN 0.342 nan 8.270 nan 0.000 0.433 166 V N 0.950 120.898 119.914 0.057 0.000 2.343 166 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 166 V C 2.112 178.219 176.094 0.021 0.000 1.051 166 V CA 2.021 64.352 62.300 0.052 0.000 1.036 166 V CB -0.498 31.428 31.823 0.173 0.000 0.654 166 V HN 0.309 nan 8.190 nan 0.000 0.451 167 E N 0.021 120.227 120.200 0.009 0.000 2.153 167 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 167 E C 2.128 178.710 176.600 -0.029 0.000 0.988 167 E CA 1.505 57.927 56.400 0.036 0.000 0.811 167 E CB -0.331 29.361 29.700 -0.014 0.000 0.746 167 E HN 0.544 nan 8.360 nan 0.000 0.466 168 M N -0.523 119.038 119.600 -0.065 0.000 2.108 168 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 168 M C 2.043 178.298 176.300 -0.074 0.000 1.066 168 M CA 1.349 56.614 55.300 -0.059 0.000 1.107 168 M CB -0.230 32.337 32.600 -0.056 0.000 1.356 168 M HN 0.181 nan 8.290 nan 0.000 0.406 169 I N -0.045 120.443 120.570 -0.136 0.000 2.233 169 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 169 I C 2.166 178.163 176.117 -0.200 0.000 1.093 169 I CA 1.119 62.251 61.300 -0.281 0.000 1.380 169 I CB -0.339 37.280 38.000 -0.634 0.000 1.067 169 I HN 0.259 nan 8.210 nan 0.000 0.413 170 L N 0.591 121.733 121.223 -0.134 0.000 2.127 170 L HA -0.199 4.140 4.340 -0.002 0.000 0.211 170 L C 1.489 178.341 176.870 -0.030 0.000 1.089 170 L CA 1.126 55.928 54.840 -0.065 0.000 0.757 170 L CB -0.566 41.484 42.059 -0.016 0.000 0.899 170 L HN 0.361 nan 8.230 nan 0.000 0.434 171 N N -0.078 118.607 118.700 -0.025 0.000 2.270 171 N HA 0.005 4.744 4.740 -0.002 0.000 0.198 171 N C 0.369 175.875 175.510 -0.006 0.000 1.117 171 N CA 0.147 53.191 53.050 -0.009 0.000 0.845 171 N CB 0.243 38.727 38.487 -0.005 0.000 0.980 171 N HN 0.263 nan 8.380 nan 0.000 0.486 172 K N 2.498 122.893 120.400 -0.009 0.000 2.447 172 K HA 0.094 4.413 4.320 -0.002 0.000 0.281 172 K C -2.435 174.180 176.600 0.024 0.000 1.031 172 K CA -1.123 55.173 56.287 0.014 0.000 1.019 172 K CB 0.500 33.022 32.500 0.037 0.000 0.918 172 K HN -0.134 nan 8.250 nan 0.000 0.476 173 P HA 0.054 nan 4.420 nan 0.000 0.267 173 P C 0.053 177.370 177.300 0.027 0.000 1.205 173 P CA 0.434 63.546 63.100 0.020 0.000 0.765 173 P CB 0.826 32.536 31.700 0.017 0.000 0.828 174 G N 1.946 110.756 108.800 0.017 0.000 2.143 174 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.248 174 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.248 174 G C -0.033 174.879 174.900 0.020 0.000 0.991 174 G CA -0.329 44.778 45.100 0.012 0.000 0.689 174 G HN 0.603 nan 8.290 nan 0.000 0.522 175 L N -0.002 121.243 121.223 0.038 0.000 2.578 175 L HA 0.336 4.675 4.340 -0.002 0.000 0.279 175 L C 1.461 178.326 176.870 -0.008 0.000 1.227 175 L CA 1.414 56.298 54.840 0.072 0.000 0.900 175 L CB 0.381 42.482 42.059 0.071 0.000 1.144 175 L HN 0.279 nan 8.230 nan 0.000 0.496 176 K N 3.911 124.284 120.400 -0.046 0.000 2.306 176 K HA 0.146 4.465 4.320 -0.002 0.000 0.200 176 K C -0.752 175.486 176.600 -0.603 0.000 1.083 176 K CA 0.442 56.507 56.287 -0.370 0.000 0.959 176 K CB 0.421 32.634 32.500 -0.477 0.000 0.994 176 K HN 0.445 nan 8.250 nan 0.000 0.492 177 Y N 1.499 121.902 120.300 0.171 0.000 2.386 177 Y HA 0.303 4.852 4.550 -0.001 0.000 0.334 177 Y C -0.418 175.699 175.900 0.362 0.000 1.002 177 Y CA -1.212 57.002 58.100 0.190 0.000 1.068 177 Y CB 1.372 39.895 38.460 0.104 0.000 1.203 177 Y HN -0.283 nan 8.280 nan 0.000 0.443 178 K N 3.926 124.540 120.400 0.357 0.000 2.258 178 K HA 0.273 4.592 4.320 -0.002 0.000 0.264 178 K C -2.546 174.254 176.600 0.332 0.000 1.007 178 K CA -1.623 54.808 56.287 0.241 0.000 0.941 178 K CB 0.187 32.751 32.500 0.107 0.000 0.966 178 K HN 0.286 nan 8.250 nan 0.000 0.480 179 P HA -0.029 nan 4.420 nan 0.000 0.268 179 P C -0.441 176.927 177.300 0.114 0.000 1.204 179 P CA 0.172 63.367 63.100 0.159 0.000 0.768 179 P CB 0.958 32.537 31.700 -0.203 0.000 0.842 180 A N 3.054 125.957 122.820 0.139 0.000 1.975 180 A HA 0.172 4.491 4.320 -0.002 0.000 0.215 180 A C 0.633 178.247 177.584 0.050 0.000 1.170 180 A CA 1.249 53.340 52.037 0.089 0.000 0.656 180 A CB -0.005 19.057 19.000 0.104 0.000 0.821 180 A HN 0.425 nan 8.150 nan 0.000 0.449 181 V N -0.078 119.861 119.914 0.041 0.000 2.932 181 V HA 0.288 4.407 4.120 -0.002 0.000 0.307 181 V C -1.048 175.035 176.094 -0.019 0.000 1.147 181 V CA -0.909 61.403 62.300 0.019 0.000 0.951 181 V CB 1.966 33.815 31.823 0.045 0.000 1.031 181 V HN 0.496 nan 8.190 nan 0.000 0.426 182 N N 2.772 121.463 118.700 -0.015 0.000 2.443 182 N HA 0.377 5.116 4.740 -0.002 0.000 0.269 182 N C -0.844 174.673 175.510 0.011 0.000 0.985 182 N CA -0.446 52.587 53.050 -0.028 0.000 0.921 182 N CB 1.541 40.030 38.487 0.002 0.000 1.195 182 N HN 0.798 nan 8.380 nan 0.000 0.492 183 Q N 5.603 125.416 119.800 0.022 0.000 2.303 183 Q HA 0.413 4.752 4.340 -0.002 0.000 0.257 183 Q C -0.806 175.271 176.000 0.129 0.000 0.941 183 Q CA -0.540 55.317 55.803 0.090 0.000 0.931 183 Q CB 0.723 29.525 28.738 0.107 0.000 1.215 183 Q HN 0.669 nan 8.270 nan 0.000 0.437 184 I N -0.254 120.335 120.570 0.031 0.000 2.969 184 I HA 0.538 4.707 4.170 -0.002 0.000 0.307 184 I C -0.656 175.028 176.117 -0.721 0.000 1.149 184 I CA -1.223 59.959 61.300 -0.197 0.000 1.008 184 I CB 2.082 40.020 38.000 -0.104 0.000 1.232 184 I HN 0.535 nan 8.210 nan 0.000 0.435 185 E N 2.625 122.092 120.200 -1.222 0.000 2.415 185 E HA 0.254 4.603 4.350 -0.002 0.000 0.263 185 E C -1.490 174.791 176.600 -0.533 0.000 0.995 185 E CA -0.062 55.668 56.400 -1.117 0.000 0.915 185 E CB 0.922 30.200 29.700 -0.703 0.000 0.951 185 E HN 0.723 nan 8.360 nan 0.000 0.449 186 C N 5.436 124.516 119.300 -0.368 0.000 2.931 186 C HA 0.589 5.048 4.460 -0.002 0.000 0.370 186 C C -1.733 173.163 174.990 -0.157 0.000 1.071 186 C CA -0.370 58.453 59.018 -0.325 0.000 1.266 186 C CB 0.162 27.781 27.740 -0.202 0.000 1.691 186 C HN 1.062 nan 8.230 nan 0.000 0.511 187 H N 2.196 121.331 119.070 0.109 0.000 2.887 187 H HA 0.456 5.012 4.556 -0.001 0.000 0.290 187 H C -2.965 172.517 175.328 0.256 0.000 1.429 187 H CA -1.161 55.003 56.048 0.193 0.000 1.137 187 H CB -0.145 29.689 29.762 0.120 0.000 1.824 187 H HN 0.081 nan 8.280 nan 0.000 0.520 188 P HA -0.107 nan 4.420 nan 0.000 0.225 188 P C 0.284 177.831 177.300 0.412 0.000 1.148 188 P CA 1.337 64.577 63.100 0.233 0.000 0.779 188 P CB -0.007 31.661 31.700 -0.052 0.000 0.780 189 Y N -1.924 118.719 120.300 0.572 0.000 2.482 189 Y HA 0.334 4.881 4.550 -0.003 0.000 0.270 189 Y C 1.021 177.153 175.900 0.388 0.000 1.152 189 Y CA -0.526 57.867 58.100 0.488 0.000 1.292 189 Y CB -0.167 38.626 38.460 0.556 0.000 1.070 189 Y HN -0.134 nan 8.280 nan 0.000 0.528 190 L N 0.437 121.825 121.223 0.276 0.000 2.492 190 L HA 0.277 4.616 4.340 -0.002 0.000 0.259 190 L C 0.902 177.709 176.870 -0.106 0.000 1.229 190 L CA 0.052 54.878 54.840 -0.024 0.000 0.903 190 L CB 0.324 42.224 42.059 -0.265 0.000 1.114 190 L HN 0.070 nan 8.230 nan 0.000 0.494 191 T N -1.990 112.584 114.554 0.032 0.000 3.067 191 T HA 0.008 4.357 4.350 -0.002 0.000 0.261 191 T C 0.696 175.370 174.700 -0.043 0.000 1.110 191 T CA 0.475 62.599 62.100 0.040 0.000 1.113 191 T CB -0.127 68.814 68.868 0.122 0.000 0.917 191 T HN 0.545 nan 8.240 nan 0.000 0.499 192 Q N 0.339 120.105 119.800 -0.057 0.000 2.487 192 Q HA -0.220 4.119 4.340 -0.002 0.000 0.279 192 Q C 0.715 176.666 176.000 -0.082 0.000 1.228 192 Q CA 0.976 56.737 55.803 -0.070 0.000 0.873 192 Q CB -1.888 26.795 28.738 -0.092 0.000 1.260 192 Q HN 0.771 nan 8.270 nan 0.000 0.471 193 E N 0.575 120.722 120.200 -0.088 0.000 2.085 193 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 193 E C 1.621 178.112 176.600 -0.183 0.000 0.994 193 E CA 1.257 57.589 56.400 -0.113 0.000 0.801 193 E CB 0.037 29.681 29.700 -0.092 0.000 0.743 193 E HN 0.424 nan 8.360 nan 0.000 0.453 194 K N 0.368 120.583 120.400 -0.309 0.000 2.062 194 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 194 K C 2.210 178.527 176.600 -0.471 0.000 1.051 194 K CA 0.609 56.508 56.287 -0.647 0.000 0.941 194 K CB -0.135 31.582 32.500 -1.306 0.000 0.719 194 K HN 0.019 nan 8.250 nan 0.000 0.440 195 L N 1.610 122.749 121.223 -0.139 0.000 2.093 195 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 195 L C 1.889 178.845 176.870 0.143 0.000 1.085 195 L CA 1.375 56.336 54.840 0.201 0.000 0.755 195 L CB -0.200 42.001 42.059 0.237 0.000 0.904 195 L HN 0.115 nan 8.230 nan 0.000 0.435 196 I N -0.853 119.730 120.570 0.021 0.000 2.179 196 I HA -0.328 3.841 4.170 -0.002 0.000 0.242 196 I C 2.574 178.690 176.117 -0.003 0.000 1.088 196 I CA 1.568 62.866 61.300 -0.003 0.000 1.357 196 I CB -0.348 37.615 38.000 -0.061 0.000 1.051 196 I HN 0.447 nan 8.210 nan 0.000 0.409 197 Q N 0.406 120.186 119.800 -0.034 0.000 2.061 197 Q HA -0.300 4.039 4.340 -0.002 0.000 0.204 197 Q C 2.348 178.356 176.000 0.014 0.000 0.984 197 Q CA 2.154 57.934 55.803 -0.038 0.000 0.846 197 Q CB -0.334 28.355 28.738 -0.082 0.000 0.902 197 Q HN 0.566 nan 8.270 nan 0.000 0.421 198 Y N 0.314 120.604 120.300 -0.017 0.000 2.114 198 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 198 Y C 2.351 178.285 175.900 0.056 0.000 1.143 198 Y CA 1.918 60.060 58.100 0.069 0.000 1.135 198 Y CB -0.717 37.877 38.460 0.222 0.000 0.980 198 Y HN 0.279 nan 8.280 nan 0.000 0.499 199 C N 0.835 120.212 119.300 0.129 0.000 2.432 199 C HA -0.218 4.241 4.460 -0.002 0.000 0.277 199 C C 2.633 177.564 174.990 -0.098 0.000 1.249 199 C CA 1.535 60.559 59.018 0.009 0.000 1.725 199 C CB -1.220 26.585 27.740 0.109 0.000 2.028 199 C HN 0.648 nan 8.230 nan 0.000 0.477 200 Q N 0.941 120.702 119.800 -0.066 0.000 2.124 200 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 200 Q C 2.380 178.319 176.000 -0.102 0.000 0.977 200 Q CA 1.935 57.693 55.803 -0.074 0.000 0.850 200 Q CB -0.361 28.341 28.738 -0.060 0.000 0.901 200 Q HN 0.863 nan 8.270 nan 0.000 0.429 201 S N 0.478 116.096 115.700 -0.136 0.000 2.419 201 S HA -0.079 4.390 4.470 -0.002 0.000 0.233 201 S C 1.557 176.049 174.600 -0.178 0.000 1.016 201 S CA 0.785 58.897 58.200 -0.147 0.000 0.974 201 S CB 0.078 63.190 63.200 -0.148 0.000 0.786 201 S HN 0.119 nan 8.310 nan 0.000 0.492 202 K N 0.695 120.947 120.400 -0.246 0.000 2.374 202 K HA 0.299 4.618 4.320 -0.002 0.000 0.196 202 K C 1.298 177.828 176.600 -0.117 0.000 1.023 202 K CA 0.548 56.708 56.287 -0.212 0.000 1.103 202 K CB -0.184 32.124 32.500 -0.320 0.000 0.848 202 K HN 0.581 nan 8.250 nan 0.000 0.528 203 G N 1.982 110.725 108.800 -0.094 0.000 2.143 203 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 203 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 203 G C 0.072 174.948 174.900 -0.039 0.000 0.991 203 G CA -0.039 45.028 45.100 -0.055 0.000 0.689 203 G HN 0.302 nan 8.290 nan 0.000 0.522 204 I N 0.891 121.432 120.570 -0.049 0.000 2.331 204 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 204 I C 0.828 176.933 176.117 -0.021 0.000 0.998 204 I CA -1.018 60.267 61.300 -0.025 0.000 1.267 204 I CB 1.635 39.623 38.000 -0.021 0.000 1.386 204 I HN -0.127 nan 8.210 nan 0.000 0.476 205 V N 7.524 127.430 119.914 -0.013 0.000 2.530 205 V HA 0.136 4.255 4.120 -0.002 0.000 0.282 205 V C 0.282 176.370 176.094 -0.009 0.000 1.048 205 V CA -0.431 61.858 62.300 -0.019 0.000 0.997 205 V CB 1.527 33.334 31.823 -0.026 0.000 0.987 205 V HN 0.373 nan 8.190 nan 0.000 0.477 206 V N 4.485 124.390 119.914 -0.016 0.000 2.407 206 V HA 0.337 4.456 4.120 -0.002 0.000 0.278 206 V C 0.400 176.492 176.094 -0.004 0.000 1.037 206 V CA -0.271 62.024 62.300 -0.008 0.000 0.900 206 V CB 1.772 33.582 31.823 -0.021 0.000 0.983 206 V HN 0.971 nan 8.190 nan 0.000 0.459 207 T N 4.557 119.126 114.554 0.026 0.000 2.767 207 T HA 0.585 4.934 4.350 -0.002 0.000 0.284 207 T C 0.173 174.905 174.700 0.053 0.000 0.973 207 T CA -0.228 61.907 62.100 0.060 0.000 0.996 207 T CB 1.393 70.333 68.868 0.120 0.000 0.927 207 T HN 0.863 nan 8.240 nan 0.000 0.456 208 A N 3.946 126.788 122.820 0.037 0.000 2.302 208 A HA 0.594 4.913 4.320 -0.002 0.000 0.295 208 A C -0.316 177.346 177.584 0.131 0.000 1.235 208 A CA -0.656 51.389 52.037 0.013 0.000 0.876 208 A CB -0.350 18.638 19.000 -0.020 0.000 1.133 208 A HN 0.823 nan 8.150 nan 0.000 0.533 209 Y N 1.047 121.397 120.300 0.083 0.000 2.432 209 Y HA 0.562 5.112 4.550 0.001 0.000 0.322 209 Y C 0.579 176.592 175.900 0.189 0.000 1.246 209 Y CA -1.315 56.864 58.100 0.131 0.000 1.268 209 Y CB 0.440 38.978 38.460 0.130 0.000 1.276 209 Y HN 0.751 nan 8.280 nan 0.000 0.499 210 S N 1.513 117.553 115.700 0.567 0.000 3.559 210 S HA -0.131 4.338 4.470 -0.002 0.000 0.369 210 S C -1.752 173.049 174.600 0.336 0.000 0.987 210 S CA 0.658 59.124 58.200 0.444 0.000 1.187 210 S CB -1.324 62.210 63.200 0.557 0.000 0.914 210 S HN 0.852 nan 8.310 nan 0.000 0.480 211 P HA -0.017 nan 4.420 nan 0.000 0.223 211 P C 0.919 178.316 177.300 0.163 0.000 1.151 211 P CA 0.795 64.028 63.100 0.222 0.000 0.787 211 P CB -0.015 31.783 31.700 0.163 0.000 0.788 212 L N -1.841 119.451 121.223 0.114 0.000 2.628 212 L HA 0.380 4.719 4.340 -0.002 0.000 0.229 212 L C 1.400 178.275 176.870 0.008 0.000 1.137 212 L CA 0.468 55.338 54.840 0.049 0.000 0.909 212 L CB -0.786 41.301 42.059 0.046 0.000 1.137 212 L HN 0.050 nan 8.230 nan 0.000 0.470 213 G N -0.051 108.750 108.800 0.002 0.000 2.136 213 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.242 213 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.242 213 G C 0.517 175.477 174.900 0.100 0.000 0.989 213 G CA 0.337 45.428 45.100 -0.015 0.000 0.682 213 G HN 0.305 nan 8.290 nan 0.000 0.522 214 S N -0.358 115.398 115.700 0.093 0.000 3.524 214 S HA -0.156 4.313 4.470 -0.002 0.000 0.377 214 S C 0.134 174.706 174.600 -0.047 0.000 0.949 214 S CA 1.142 59.363 58.200 0.036 0.000 1.264 214 S CB -0.301 62.980 63.200 0.135 0.000 0.918 214 S HN 0.705 nan 8.310 nan 0.000 0.517 215 P HA -0.068 nan 4.420 nan 0.000 0.225 215 P C 0.773 177.998 177.300 -0.126 0.000 1.148 215 P CA 1.338 64.408 63.100 -0.051 0.000 0.779 215 P CB -0.148 31.533 31.700 -0.033 0.000 0.780 216 D N -0.231 120.048 120.400 -0.203 0.000 2.328 216 D HA -0.051 4.588 4.640 -0.002 0.000 0.221 216 D C 0.747 176.792 176.300 -0.425 0.000 1.072 216 D CA -0.246 53.588 54.000 -0.276 0.000 0.850 216 D CB -0.710 39.923 40.800 -0.279 0.000 0.922 216 D HN 0.263 nan 8.370 nan 0.000 0.516 217 R N 1.017 121.219 120.500 -0.497 0.000 2.585 217 R HA 0.108 4.447 4.340 -0.002 0.000 0.275 217 R C -1.666 174.218 176.300 -0.694 0.000 1.018 217 R CA -0.796 54.817 56.100 -0.812 0.000 1.072 217 R CB -0.217 29.499 30.300 -0.973 0.000 0.953 217 R HN -0.135 nan 8.270 nan 0.000 0.419 218 P HA -0.114 nan 4.420 nan 0.000 0.223 218 P C 0.316 177.590 177.300 -0.043 0.000 1.151 218 P CA 1.056 64.029 63.100 -0.211 0.000 0.787 218 P CB -0.116 31.589 31.700 0.009 0.000 0.788 219 W N -0.864 120.490 121.300 0.089 0.000 3.330 219 W HA 0.666 5.325 4.660 -0.001 0.000 0.348 219 W C 0.094 176.681 176.519 0.112 0.000 1.205 219 W CA -0.879 56.522 57.345 0.094 0.000 1.841 219 W CB -1.240 28.283 29.460 0.105 0.000 1.084 219 W HN -0.147 nan 8.180 nan 0.000 0.665 220 A N 2.328 125.146 122.820 -0.004 0.000 2.540 220 A HA 0.267 4.586 4.320 -0.002 0.000 0.239 220 A C 0.323 177.993 177.584 0.143 0.000 1.061 220 A CA 0.214 52.305 52.037 0.091 0.000 0.758 220 A CB 0.180 19.182 19.000 0.003 0.000 0.991 220 A HN 0.397 nan 8.150 nan 0.000 0.502 221 K N 2.425 122.934 120.400 0.182 0.000 2.267 221 K HA 0.400 4.719 4.320 -0.002 0.000 0.246 221 K C -2.057 174.594 176.600 0.084 0.000 0.954 221 K CA -1.843 54.524 56.287 0.133 0.000 0.824 221 K CB 1.654 34.248 32.500 0.157 0.000 1.167 221 K HN 0.289 nan 8.250 nan 0.000 0.431 222 P HA -0.200 nan 4.420 nan 0.000 0.220 222 P C 0.723 178.022 177.300 -0.001 0.000 1.148 222 P CA 1.092 64.203 63.100 0.019 0.000 0.803 222 P CB 0.260 31.969 31.700 0.014 0.000 0.782 223 E N -0.697 119.508 120.200 0.008 0.000 2.427 223 E HA -0.055 4.294 4.350 -0.002 0.000 0.196 223 E C -0.170 176.384 176.600 -0.077 0.000 1.028 223 E CA 0.542 56.926 56.400 -0.026 0.000 0.864 223 E CB -0.731 28.967 29.700 -0.004 0.000 0.813 223 E HN 0.212 nan 8.360 nan 0.000 0.514 224 D N 3.955 124.328 120.400 -0.045 0.000 2.414 224 D HA 0.157 4.796 4.640 -0.002 0.000 0.242 224 D C -1.926 174.171 176.300 -0.339 0.000 1.129 224 D CA -1.354 52.547 54.000 -0.165 0.000 0.885 224 D CB 0.610 41.478 40.800 0.113 0.000 1.198 224 D HN 0.125 nan 8.370 nan 0.000 0.437 225 P HA 0.092 nan 4.420 nan 0.000 0.274 225 P C -0.715 176.429 177.300 -0.260 0.000 1.231 225 P CA -0.463 62.316 63.100 -0.535 0.000 0.790 225 P CB 0.845 32.004 31.700 -0.902 0.000 0.951 226 S N 1.863 117.543 115.700 -0.034 0.000 2.733 226 S HA 0.261 4.730 4.470 -0.002 0.000 0.307 226 S C 1.211 175.863 174.600 0.087 0.000 1.127 226 S CA -0.743 57.483 58.200 0.042 0.000 1.097 226 S CB -0.284 62.913 63.200 -0.004 0.000 1.003 226 S HN 0.313 nan 8.310 nan 0.000 0.477 227 L N 4.371 125.620 121.223 0.044 0.000 2.013 227 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 227 L C 2.094 178.924 176.870 -0.066 0.000 1.073 227 L CA 1.575 56.333 54.840 -0.136 0.000 0.753 227 L CB -0.372 41.520 42.059 -0.279 0.000 0.890 227 L HN 0.663 nan 8.230 nan 0.000 0.432 228 L N -0.741 120.462 121.223 -0.034 0.000 2.275 228 L HA -0.169 4.170 4.340 -0.002 0.000 0.215 228 L C 1.914 178.773 176.870 -0.019 0.000 1.119 228 L CA 0.974 55.800 54.840 -0.023 0.000 0.790 228 L CB -0.298 41.753 42.059 -0.014 0.000 0.919 228 L HN 0.324 nan 8.230 nan 0.000 0.443 229 E N -1.226 118.965 120.200 -0.015 0.000 2.474 229 E HA -0.028 4.321 4.350 -0.002 0.000 0.195 229 E C 0.167 176.754 176.600 -0.022 0.000 1.039 229 E CA -0.256 56.133 56.400 -0.018 0.000 0.881 229 E CB 0.278 29.966 29.700 -0.020 0.000 0.970 229 E HN 0.205 nan 8.360 nan 0.000 0.486 230 D N 2.012 122.401 120.400 -0.018 0.000 2.358 230 D HA -0.002 4.637 4.640 -0.002 0.000 0.258 230 D C -1.427 174.845 176.300 -0.046 0.000 1.223 230 D CA -2.107 51.875 54.000 -0.030 0.000 0.886 230 D CB 1.280 42.073 40.800 -0.012 0.000 1.120 230 D HN -0.058 nan 8.370 nan 0.000 0.482 231 P HA -0.114 nan 4.420 nan 0.000 0.222 231 P C 1.057 178.337 177.300 -0.033 0.000 1.147 231 P CA 0.800 63.876 63.100 -0.039 0.000 0.790 231 P CB 0.414 32.090 31.700 -0.041 0.000 0.780 232 R N -0.405 120.056 120.500 -0.066 0.000 2.092 232 R HA 0.038 4.377 4.340 -0.002 0.000 0.231 232 R C 2.520 178.858 176.300 0.062 0.000 1.119 232 R CA 1.069 57.154 56.100 -0.025 0.000 0.970 232 R CB -0.669 29.529 30.300 -0.171 0.000 0.864 232 R HN 0.254 nan 8.270 nan 0.000 0.440 233 I N 0.828 121.417 120.570 0.032 0.000 2.406 233 I HA -0.180 3.989 4.170 -0.002 0.000 0.249 233 I C 1.951 178.087 176.117 0.032 0.000 1.122 233 I CA 1.079 62.416 61.300 0.060 0.000 1.431 233 I CB -0.189 37.821 38.000 0.017 0.000 1.087 233 I HN 0.067 nan 8.210 nan 0.000 0.424 234 K N 1.292 121.696 120.400 0.008 0.000 2.103 234 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 234 K C 2.265 178.870 176.600 0.009 0.000 1.048 234 K CA 1.602 57.890 56.287 0.002 0.000 0.930 234 K CB -0.262 32.232 32.500 -0.010 0.000 0.716 234 K HN 0.325 nan 8.250 nan 0.000 0.444 235 A N 1.306 124.136 122.820 0.017 0.000 1.930 235 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 235 A C 2.087 179.689 177.584 0.031 0.000 1.175 235 A CA 1.115 53.163 52.037 0.017 0.000 0.627 235 A CB -0.456 18.556 19.000 0.020 0.000 0.815 235 A HN 0.162 nan 8.150 nan 0.000 0.443 236 I N -0.270 120.338 120.570 0.064 0.000 2.252 236 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 236 I C 2.957 179.163 176.117 0.149 0.000 1.102 236 I CA 0.947 62.314 61.300 0.113 0.000 1.385 236 I CB -0.312 37.766 38.000 0.129 0.000 1.064 236 I HN 0.351 nan 8.210 nan 0.000 0.414 237 A N 0.877 123.746 122.820 0.081 0.000 1.877 237 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 237 A C 2.573 180.158 177.584 0.002 0.000 1.186 237 A CA 1.928 53.986 52.037 0.034 0.000 0.620 237 A CB -0.924 18.073 19.000 -0.005 0.000 0.822 237 A HN 0.421 nan 8.150 nan 0.000 0.443 238 A N -0.148 122.668 122.820 -0.007 0.000 1.908 238 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 238 A C 2.137 179.692 177.584 -0.048 0.000 1.181 238 A CA 2.242 54.263 52.037 -0.028 0.000 0.627 238 A CB -0.544 18.442 19.000 -0.023 0.000 0.818 238 A HN 0.584 nan 8.150 nan 0.000 0.445 239 K N -1.326 119.036 120.400 -0.063 0.000 2.063 239 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 239 K C 1.459 177.914 176.600 -0.242 0.000 1.048 239 K CA 1.690 57.881 56.287 -0.159 0.000 0.928 239 K CB -0.230 32.141 32.500 -0.215 0.000 0.713 239 K HN 0.671 nan 8.250 nan 0.000 0.442 240 H N 0.001 119.040 119.070 -0.052 0.000 2.539 240 H HA 0.121 4.676 4.556 -0.002 0.000 0.269 240 H C -0.247 174.974 175.328 -0.179 0.000 0.980 240 H CA 0.554 56.547 56.048 -0.091 0.000 1.152 240 H CB 0.060 29.757 29.762 -0.107 0.000 1.407 240 H HN 0.358 nan 8.280 nan 0.000 0.564 241 N N 1.049 119.713 118.700 -0.060 0.000 2.735 241 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 241 N C -0.530 174.892 175.510 -0.147 0.000 1.083 241 N CA 0.508 53.508 53.050 -0.083 0.000 0.703 241 N CB -0.238 38.214 38.487 -0.058 0.000 1.005 241 N HN 0.206 nan 8.380 nan 0.000 0.550 242 K N -0.235 120.048 120.400 -0.194 0.000 2.378 242 K HA 0.540 4.859 4.320 -0.002 0.000 0.244 242 K C 0.519 177.032 176.600 -0.145 0.000 1.039 242 K CA -0.449 55.677 56.287 -0.267 0.000 0.863 242 K CB 1.203 33.333 32.500 -0.617 0.000 1.326 242 K HN 0.161 nan 8.250 nan 0.000 0.460 243 T N -2.216 112.271 114.554 -0.112 0.000 2.874 243 T HA 0.148 4.497 4.350 -0.002 0.000 0.281 243 T C 1.225 175.904 174.700 -0.035 0.000 0.994 243 T CA -0.258 61.810 62.100 -0.054 0.000 1.015 243 T CB 0.746 69.597 68.868 -0.027 0.000 1.028 243 T HN 0.445 nan 8.240 nan 0.000 0.523 244 T N 1.459 116.003 114.554 -0.015 0.000 2.720 244 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 244 T C 2.402 177.109 174.700 0.012 0.000 1.037 244 T CA 1.488 63.587 62.100 -0.002 0.000 1.144 244 T CB -0.881 67.983 68.868 -0.008 0.000 0.864 244 T HN 0.816 nan 8.240 nan 0.000 0.444 245 A N 1.427 124.256 122.820 0.015 0.000 1.908 245 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 245 A C 2.304 179.920 177.584 0.055 0.000 1.181 245 A CA 1.748 53.805 52.037 0.034 0.000 0.627 245 A CB -0.717 18.304 19.000 0.035 0.000 0.818 245 A HN 0.565 nan 8.150 nan 0.000 0.445 246 Q N -0.649 119.179 119.800 0.046 0.000 2.084 246 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 246 Q C 2.133 178.246 176.000 0.189 0.000 0.978 246 Q CA 1.567 57.421 55.803 0.086 0.000 0.844 246 Q CB -0.338 28.403 28.738 0.006 0.000 0.898 246 Q HN 0.498 nan 8.270 nan 0.000 0.426 247 V N 1.070 121.072 119.914 0.146 0.000 2.343 247 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 247 V C 2.124 178.302 176.094 0.140 0.000 1.051 247 V CA 1.576 63.988 62.300 0.186 0.000 1.036 247 V CB -0.465 31.418 31.823 0.099 0.000 0.654 247 V HN 0.364 nan 8.190 nan 0.000 0.451 248 L N -0.887 120.396 121.223 0.100 0.000 2.201 248 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 248 L C 2.243 179.203 176.870 0.150 0.000 1.105 248 L CA 1.413 56.327 54.840 0.122 0.000 0.775 248 L CB -0.410 41.695 42.059 0.076 0.000 0.913 248 L HN 0.295 nan 8.230 nan 0.000 0.440 249 I N -0.780 119.850 120.570 0.100 0.000 2.333 249 I HA -0.195 3.974 4.170 -0.002 0.000 0.246 249 I C 2.718 178.822 176.117 -0.022 0.000 1.106 249 I CA 0.608 61.934 61.300 0.044 0.000 1.411 249 I CB -0.124 37.889 38.000 0.021 0.000 1.082 249 I HN 0.135 nan 8.210 nan 0.000 0.420 250 R N 1.055 121.540 120.500 -0.025 0.000 2.092 250 R HA -0.197 4.142 4.340 -0.002 0.000 0.231 250 R C 2.169 178.417 176.300 -0.087 0.000 1.119 250 R CA 1.404 57.396 56.100 -0.180 0.000 0.970 250 R CB -0.819 29.272 30.300 -0.348 0.000 0.864 250 R HN 0.236 nan 8.270 nan 0.000 0.440 251 F N 2.444 122.321 119.950 -0.122 0.000 2.043 251 F HA -0.139 4.386 4.527 -0.003 0.000 0.297 251 F C -1.001 174.742 175.800 -0.095 0.000 1.118 251 F CA 1.573 59.515 58.000 -0.096 0.000 1.202 251 F CB -1.197 37.776 39.000 -0.044 0.000 0.965 251 F HN 0.107 nan 8.300 nan 0.000 0.482 252 P HA -0.168 nan 4.420 nan 0.000 0.219 252 P C 1.985 179.135 177.300 -0.251 0.000 1.150 252 P CA 1.878 64.757 63.100 -0.368 0.000 0.814 252 P CB -0.379 31.204 31.700 -0.195 0.000 0.787 253 M N -0.487 118.995 119.600 -0.197 0.000 2.149 253 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 253 M C 2.180 178.371 176.300 -0.183 0.000 1.064 253 M CA 1.823 57.011 55.300 -0.187 0.000 1.102 253 M CB -0.848 31.606 32.600 -0.243 0.000 1.369 253 M HN -0.026 nan 8.290 nan 0.000 0.408 254 Q N -0.254 119.427 119.800 -0.198 0.000 2.482 254 Q HA -0.013 4.326 4.340 -0.002 0.000 0.209 254 Q C 1.115 177.018 176.000 -0.163 0.000 0.961 254 Q CA 0.468 56.172 55.803 -0.165 0.000 0.945 254 Q CB 0.144 28.796 28.738 -0.143 0.000 1.012 254 Q HN 0.508 nan 8.270 nan 0.000 0.515 255 R N 0.158 120.529 120.500 -0.215 0.000 2.427 255 R HA 0.139 4.478 4.340 -0.002 0.000 0.262 255 R C -0.284 175.925 176.300 -0.153 0.000 0.943 255 R CA -0.022 55.955 56.100 -0.205 0.000 1.081 255 R CB 0.067 30.182 30.300 -0.309 0.000 1.166 255 R HN 0.275 nan 8.270 nan 0.000 0.534 256 N N 0.559 119.180 118.700 -0.131 0.000 2.747 256 N HA -0.164 4.575 4.740 -0.002 0.000 0.249 256 N C -0.992 174.462 175.510 -0.094 0.000 1.107 256 N CA 0.184 53.175 53.050 -0.098 0.000 0.707 256 N CB -0.978 37.461 38.487 -0.081 0.000 1.054 256 N HN 0.174 nan 8.380 nan 0.000 0.555 257 L N -0.277 120.879 121.223 -0.112 0.000 2.352 257 L HA 0.667 5.006 4.340 -0.002 0.000 0.269 257 L C 0.748 177.580 176.870 -0.062 0.000 1.034 257 L CA -1.233 53.553 54.840 -0.090 0.000 0.806 257 L CB 1.120 43.107 42.059 -0.119 0.000 1.244 257 L HN -0.203 nan 8.230 nan 0.000 0.447 258 V N 1.620 121.519 119.914 -0.025 0.000 2.644 258 V HA 0.434 4.553 4.120 -0.002 0.000 0.295 258 V C -0.089 176.026 176.094 0.035 0.000 1.053 258 V CA -0.480 61.833 62.300 0.022 0.000 0.987 258 V CB 2.081 33.942 31.823 0.062 0.000 1.006 258 V HN 0.473 nan 8.190 nan 0.000 0.472 259 V N 5.974 125.915 119.914 0.046 0.000 2.841 259 V HA 0.620 4.739 4.120 -0.002 0.000 0.310 259 V C -0.532 175.598 176.094 0.060 0.000 1.090 259 V CA -0.554 61.776 62.300 0.049 0.000 0.930 259 V CB 2.033 33.865 31.823 0.016 0.000 1.014 259 V HN 0.808 nan 8.190 nan 0.000 0.425 260 I N 4.274 124.896 120.570 0.087 0.000 2.954 260 I HA 0.542 4.710 4.170 -0.002 0.000 0.312 260 I C -2.543 173.645 176.117 0.117 0.000 1.391 260 I CA -1.800 59.542 61.300 0.070 0.000 0.906 260 I CB 1.232 39.260 38.000 0.046 0.000 2.079 260 I HN 0.373 nan 8.210 nan 0.000 0.618 261 P HA -0.013 nan 4.420 nan 0.000 0.266 261 P C -0.609 176.751 177.300 0.100 0.000 1.195 261 P CA 0.147 63.323 63.100 0.127 0.000 0.768 261 P CB 1.126 32.909 31.700 0.138 0.000 0.838 262 K N 2.102 122.542 120.400 0.066 0.000 2.159 262 K HA 0.478 4.797 4.320 -0.002 0.000 0.266 262 K C -0.939 175.654 176.600 -0.011 0.000 0.975 262 K CA -0.410 55.885 56.287 0.013 0.000 0.865 262 K CB 1.005 33.499 32.500 -0.011 0.000 1.087 262 K HN 0.486 nan 8.250 nan 0.000 0.446 263 S N 2.141 117.820 115.700 -0.035 0.000 2.537 263 S HA 0.346 4.816 4.470 -0.002 0.000 0.270 263 S C -0.220 174.342 174.600 -0.064 0.000 1.142 263 S CA -0.506 57.668 58.200 -0.043 0.000 0.870 263 S CB 1.194 64.386 63.200 -0.013 0.000 1.112 263 S HN 0.418 nan 8.310 nan 0.000 0.466 264 V N 0.721 120.599 119.914 -0.060 0.000 3.427 264 V HA 0.454 4.573 4.120 -0.002 0.000 0.305 264 V C 0.247 176.315 176.094 -0.043 0.000 1.412 264 V CA 0.014 62.279 62.300 -0.057 0.000 1.086 264 V CB 0.043 31.832 31.823 -0.057 0.000 0.964 264 V HN 0.696 nan 8.190 nan 0.000 0.439 265 T N 3.411 117.944 114.554 -0.034 0.000 2.738 265 T HA 0.377 4.726 4.350 -0.002 0.000 0.298 265 T C -1.745 172.949 174.700 -0.010 0.000 0.962 265 T CA -0.765 61.322 62.100 -0.021 0.000 0.972 265 T CB 1.564 70.422 68.868 -0.016 0.000 0.928 265 T HN 0.179 nan 8.240 nan 0.000 0.474 266 P HA -0.149 nan 4.420 nan 0.000 0.216 266 P C 1.289 178.601 177.300 0.020 0.000 1.154 266 P CA 1.097 64.196 63.100 -0.002 0.000 0.865 266 P CB 0.272 31.969 31.700 -0.004 0.000 0.789 267 E N -0.892 119.320 120.200 0.020 0.000 2.110 267 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 267 E C 2.075 178.705 176.600 0.050 0.000 0.988 267 E CA 1.151 57.571 56.400 0.033 0.000 0.804 267 E CB -0.476 29.237 29.700 0.022 0.000 0.745 267 E HN 0.242 nan 8.360 nan 0.000 0.458 268 R N -0.147 120.379 120.500 0.043 0.000 2.119 268 R HA 0.105 4.444 4.340 -0.002 0.000 0.222 268 R C 2.315 178.676 176.300 0.102 0.000 1.088 268 R CA 0.718 56.854 56.100 0.059 0.000 0.984 268 R CB -0.207 30.114 30.300 0.035 0.000 0.884 268 R HN 0.179 nan 8.270 nan 0.000 0.447 269 I N 0.835 121.454 120.570 0.083 0.000 2.208 269 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 269 I C 2.571 178.855 176.117 0.278 0.000 1.097 269 I CA 1.487 62.863 61.300 0.126 0.000 1.363 269 I CB -0.386 37.609 38.000 -0.008 0.000 1.051 269 I HN 0.200 nan 8.210 nan 0.000 0.413 270 A N 0.202 123.136 122.820 0.189 0.000 1.873 270 A HA -0.254 4.065 4.320 -0.002 0.000 0.215 270 A C 2.321 180.043 177.584 0.229 0.000 1.186 270 A CA 1.807 53.969 52.037 0.209 0.000 0.616 270 A CB -0.666 18.408 19.000 0.124 0.000 0.823 270 A HN 0.503 nan 8.150 nan 0.000 0.442 271 E N 0.126 120.425 120.200 0.164 0.000 2.058 271 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 271 E C 1.485 178.179 176.600 0.157 0.000 0.997 271 E CA 1.574 58.053 56.400 0.132 0.000 0.801 271 E CB -0.196 29.555 29.700 0.085 0.000 0.746 271 E HN 0.541 nan 8.360 nan 0.000 0.450 272 N N -0.219 118.601 118.700 0.200 0.000 2.364 272 N HA -0.138 4.601 4.740 -0.002 0.000 0.183 272 N C 1.221 176.849 175.510 0.196 0.000 1.022 272 N CA 0.669 53.840 53.050 0.202 0.000 0.883 272 N CB -0.310 38.333 38.487 0.259 0.000 0.965 272 N HN 0.233 nan 8.380 nan 0.000 0.438 273 F N 1.265 121.259 119.950 0.073 0.000 2.710 273 F HA 0.148 4.674 4.527 -0.002 0.000 0.298 273 F C 0.541 176.404 175.800 0.106 0.000 1.137 273 F CA 0.349 58.331 58.000 -0.029 0.000 1.444 273 F CB 0.282 39.225 39.000 -0.095 0.000 1.111 273 F HN -0.212 nan 8.300 nan 0.000 0.580 274 K N 1.216 121.702 120.400 0.143 0.000 2.518 274 K HA 0.203 4.522 4.320 -0.002 0.000 0.244 274 K C 0.281 176.928 176.600 0.079 0.000 1.232 274 K CA 0.093 56.452 56.287 0.120 0.000 1.189 274 K CB 0.235 32.817 32.500 0.138 0.000 1.737 274 K HN 0.179 nan 8.250 nan 0.000 0.333 275 V N -2.684 117.189 119.914 -0.069 0.000 3.276 275 V HA 0.221 4.340 4.120 -0.002 0.000 0.319 275 V C 0.361 176.168 176.094 -0.478 0.000 1.476 275 V CA -0.243 61.969 62.300 -0.147 0.000 1.097 275 V CB -0.628 31.000 31.823 -0.325 0.000 0.988 275 V HN 0.288 nan 8.190 nan 0.000 0.473 276 F N 2.234 122.111 119.950 -0.122 0.000 2.664 276 F HA 0.358 4.884 4.527 -0.002 0.000 0.303 276 F C 1.466 177.229 175.800 -0.061 0.000 1.092 276 F CA 0.143 58.053 58.000 -0.152 0.000 1.305 276 F CB 0.496 39.375 39.000 -0.202 0.000 1.054 276 F HN 0.365 nan 8.300 nan 0.000 0.565 277 D N -0.137 120.365 120.400 0.170 0.000 2.440 277 D HA 0.103 4.742 4.640 -0.002 0.000 0.216 277 D C 0.006 176.462 176.300 0.261 0.000 1.150 277 D CA -0.018 54.092 54.000 0.182 0.000 0.832 277 D CB -0.467 40.435 40.800 0.170 0.000 0.992 277 D HN 0.208 nan 8.370 nan 0.000 0.502 278 F N -1.059 118.870 119.950 -0.034 0.000 2.741 278 F HA 0.719 5.245 4.527 -0.003 0.000 0.313 278 F C -1.787 173.957 175.800 -0.094 0.000 1.153 278 F CA -1.393 56.580 58.000 -0.044 0.000 0.931 278 F CB 1.401 40.374 39.000 -0.045 0.000 1.335 278 F HN -0.180 nan 8.300 nan 0.000 0.460 279 E N 2.145 122.205 120.200 -0.233 0.000 2.275 279 E HA 0.538 4.887 4.350 -0.002 0.000 0.270 279 E C -1.795 174.643 176.600 -0.271 0.000 0.882 279 E CA -0.799 55.397 56.400 -0.341 0.000 0.758 279 E CB 1.926 31.547 29.700 -0.131 0.000 1.195 279 E HN 0.845 nan 8.360 nan 0.000 0.419 280 L N 3.160 124.175 121.223 -0.347 0.000 2.426 280 L HA 0.211 4.550 4.340 -0.002 0.000 0.271 280 L C 0.748 177.611 176.870 -0.013 0.000 1.169 280 L CA -0.243 54.490 54.840 -0.179 0.000 0.836 280 L CB 0.961 42.953 42.059 -0.110 0.000 1.112 280 L HN 0.614 nan 8.230 nan 0.000 0.465 281 S N 1.186 116.950 115.700 0.106 0.000 2.600 281 S HA 0.110 4.579 4.470 -0.002 0.000 0.265 281 S C 1.155 175.780 174.600 0.041 0.000 1.325 281 S CA -0.422 57.827 58.200 0.082 0.000 1.002 281 S CB 1.372 64.638 63.200 0.109 0.000 0.921 281 S HN 0.608 nan 8.310 nan 0.000 0.554 282 S N 0.739 116.454 115.700 0.025 0.000 2.370 282 S HA -0.184 4.285 4.470 -0.002 0.000 0.226 282 S C 1.961 176.568 174.600 0.013 0.000 1.033 282 S CA 1.729 59.936 58.200 0.013 0.000 1.011 282 S CB -0.680 62.523 63.200 0.006 0.000 0.852 282 S HN 0.828 nan 8.310 nan 0.000 0.457 283 Q N 1.612 121.421 119.800 0.016 0.000 2.079 283 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 283 Q C 1.395 177.392 176.000 -0.004 0.000 0.974 283 Q CA 1.659 57.465 55.803 0.006 0.000 0.840 283 Q CB -0.546 28.198 28.738 0.010 0.000 0.898 283 Q HN 0.364 nan 8.270 nan 0.000 0.430 284 D N -0.700 119.715 120.400 0.025 0.000 2.116 284 D HA -0.185 4.454 4.640 -0.002 0.000 0.193 284 D C 1.719 177.995 176.300 -0.040 0.000 0.998 284 D CA 1.354 55.363 54.000 0.014 0.000 0.836 284 D CB -0.088 40.768 40.800 0.094 0.000 0.951 284 D HN 0.315 nan 8.370 nan 0.000 0.449 285 M N 0.413 120.022 119.600 0.015 0.000 2.086 285 M HA -0.091 4.388 4.480 -0.002 0.000 0.261 285 M C 2.277 178.595 176.300 0.030 0.000 1.067 285 M CA 1.161 56.509 55.300 0.081 0.000 1.116 285 M CB -1.405 31.252 32.600 0.095 0.000 1.348 285 M HN -0.043 nan 8.290 nan 0.000 0.407 286 T N 0.569 115.115 114.554 -0.013 0.000 2.746 286 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 286 T C 1.867 176.493 174.700 -0.125 0.000 1.039 286 T CA 1.988 64.064 62.100 -0.040 0.000 1.142 286 T CB -0.351 68.501 68.868 -0.028 0.000 0.866 286 T HN 0.406 nan 8.240 nan 0.000 0.444 287 T N 2.305 116.750 114.554 -0.182 0.000 2.708 287 T HA 0.046 4.395 4.350 -0.002 0.000 0.266 287 T C 2.005 176.240 174.700 -0.775 0.000 1.037 287 T CA 0.904 62.791 62.100 -0.354 0.000 1.146 287 T CB -0.477 68.245 68.868 -0.243 0.000 0.865 287 T HN 0.232 nan 8.240 nan 0.000 0.435 288 L N 0.438 121.267 121.223 -0.655 0.000 2.046 288 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 288 L C 2.452 179.002 176.870 -0.533 0.000 1.077 288 L CA 1.062 55.394 54.840 -0.847 0.000 0.747 288 L CB -0.595 40.831 42.059 -1.055 0.000 0.896 288 L HN 0.243 nan 8.230 nan 0.000 0.432 289 L N -0.434 120.676 121.223 -0.189 0.000 2.131 289 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 289 L C 2.737 179.601 176.870 -0.010 0.000 1.092 289 L CA 1.458 56.328 54.840 0.050 0.000 0.759 289 L CB -0.558 41.560 42.059 0.099 0.000 0.903 289 L HN 0.400 nan 8.230 nan 0.000 0.435 290 S N -1.469 114.152 115.700 -0.133 0.000 2.515 290 S HA -0.136 4.333 4.470 -0.002 0.000 0.231 290 S C 1.612 176.303 174.600 0.152 0.000 0.987 290 S CA 0.399 58.583 58.200 -0.027 0.000 0.936 290 S CB -0.428 62.737 63.200 -0.059 0.000 0.766 290 S HN 0.369 nan 8.310 nan 0.000 0.528 291 Y N 2.077 122.427 120.300 0.083 0.000 2.529 291 Y HA 0.353 4.902 4.550 -0.002 0.000 0.290 291 Y C 1.013 177.052 175.900 0.233 0.000 1.177 291 Y CA -1.530 56.660 58.100 0.150 0.000 1.305 291 Y CB -1.572 36.989 38.460 0.168 0.000 1.047 291 Y HN 0.343 nan 8.280 nan 0.000 0.522 292 N N 2.320 121.213 118.700 0.321 0.000 2.357 292 N HA -0.107 4.632 4.740 -0.002 0.000 0.257 292 N C 0.749 176.399 175.510 0.233 0.000 1.250 292 N CA 0.377 53.595 53.050 0.280 0.000 0.862 292 N CB 0.359 38.953 38.487 0.178 0.000 1.066 292 N HN 0.430 nan 8.380 nan 0.000 0.468 293 R N 1.316 121.966 120.500 0.251 0.000 2.592 293 R HA 0.283 4.622 4.340 -0.002 0.000 0.439 293 R C -0.401 176.025 176.300 0.211 0.000 0.995 293 R CA -0.611 55.590 56.100 0.169 0.000 1.141 293 R CB -0.483 29.850 30.300 0.055 0.000 1.495 293 R HN 0.375 nan 8.270 nan 0.000 0.579 294 N N 0.713 119.541 118.700 0.214 0.000 2.727 294 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 294 N C -1.512 174.143 175.510 0.243 0.000 1.048 294 N CA 1.417 54.571 53.050 0.173 0.000 0.714 294 N CB -1.018 37.546 38.487 0.128 0.000 0.959 294 N HN 0.593 nan 8.380 nan 0.000 0.544 295 W N 1.460 122.844 121.300 0.140 0.000 2.376 295 W HA 0.408 5.065 4.660 -0.006 0.000 0.312 295 W C -0.063 176.595 176.519 0.232 0.000 1.060 295 W CA -0.749 56.697 57.345 0.168 0.000 1.221 295 W CB 0.693 30.253 29.460 0.167 0.000 1.281 295 W HN -0.059 nan 8.180 nan 0.000 0.456 296 R N 4.962 125.148 120.500 -0.524 0.000 2.338 296 R HA 0.247 4.586 4.340 -0.002 0.000 0.317 296 R C 1.047 176.886 176.300 -0.769 0.000 0.968 296 R CA -0.364 55.442 56.100 -0.490 0.000 0.849 296 R CB 1.789 31.907 30.300 -0.304 0.000 1.128 296 R HN 0.582 nan 8.270 nan 0.000 0.448 297 V N -0.538 119.068 119.914 -0.514 0.000 2.667 297 V HA -0.023 4.096 4.120 -0.002 0.000 0.252 297 V C 0.816 177.146 176.094 0.394 0.000 1.065 297 V CA 1.069 63.305 62.300 -0.107 0.000 1.083 297 V CB 0.397 32.283 31.823 0.105 0.000 0.692 297 V HN 0.531 nan 8.190 nan 0.000 0.468 298 S N 0.441 116.343 115.700 0.337 0.000 2.406 298 S HA 0.782 5.251 4.470 -0.002 0.000 0.224 298 S C 0.429 175.309 174.600 0.466 0.000 1.426 298 S CA 0.077 58.595 58.200 0.531 0.000 1.179 298 S CB 0.833 64.489 63.200 0.759 0.000 1.042 298 S HN 0.799 nan 8.310 nan 0.000 0.479 299 A N 3.474 126.469 122.820 0.292 0.000 2.431 299 A HA 0.437 4.756 4.320 -0.002 0.000 0.239 299 A C 0.781 178.581 177.584 0.360 0.000 1.230 299 A CA -0.414 51.849 52.037 0.375 0.000 0.928 299 A CB -0.295 18.822 19.000 0.194 0.000 1.006 299 A HN 1.269 nan 8.150 nan 0.000 0.520 300 L N -0.382 120.886 121.223 0.075 0.000 3.879 300 L HA -0.208 4.131 4.340 -0.002 0.000 0.481 300 L C 0.801 177.658 176.870 -0.022 0.000 1.232 300 L CA 0.367 55.111 54.840 -0.161 0.000 0.736 300 L CB -1.502 40.220 42.059 -0.562 0.000 1.511 300 L HN 0.516 nan 8.230 nan 0.000 0.830 301 L N -0.451 120.708 121.223 -0.106 0.000 2.275 301 L HA -0.138 4.201 4.340 -0.002 0.000 0.215 301 L C 2.159 178.937 176.870 -0.153 0.000 1.119 301 L CA 1.349 56.123 54.840 -0.110 0.000 0.790 301 L CB -0.390 41.594 42.059 -0.126 0.000 0.919 301 L HN 0.879 nan 8.230 nan 0.000 0.443 302 S N -2.182 113.419 115.700 -0.165 0.000 2.555 302 S HA -0.083 4.386 4.470 -0.002 0.000 0.230 302 S C 1.294 175.810 174.600 -0.140 0.000 0.978 302 S CA 0.185 58.293 58.200 -0.154 0.000 0.934 302 S CB -0.477 62.623 63.200 -0.167 0.000 0.766 302 S HN 0.447 nan 8.310 nan 0.000 0.533 303 C N 2.280 121.502 119.300 -0.130 0.000 3.115 303 C HA 0.340 4.799 4.460 -0.002 0.000 0.277 303 C C 2.407 177.265 174.990 -0.219 0.000 1.460 303 C CA -0.043 58.931 59.018 -0.074 0.000 1.789 303 C CB -1.127 26.624 27.740 0.018 0.000 2.674 303 C HN 0.810 nan 8.230 nan 0.000 0.582 304 T N -0.969 113.287 114.554 -0.496 0.000 2.977 304 T HA -0.126 4.223 4.350 -0.002 0.000 0.271 304 T C 1.534 176.080 174.700 -0.256 0.000 1.105 304 T CA 1.915 63.507 62.100 -0.848 0.000 1.116 304 T CB -0.309 68.225 68.868 -0.557 0.000 0.878 304 T HN 0.580 nan 8.240 nan 0.000 0.509 305 S N -0.306 115.328 115.700 -0.110 0.000 2.556 305 S HA 0.124 4.593 4.470 -0.002 0.000 0.216 305 S C 0.602 175.223 174.600 0.036 0.000 0.970 305 S CA -0.769 57.421 58.200 -0.017 0.000 0.912 305 S CB -0.651 62.518 63.200 -0.051 0.000 0.790 305 S HN 0.655 nan 8.310 nan 0.000 0.504 306 H N 3.390 122.449 119.070 -0.019 0.000 2.848 306 H HA 0.140 4.695 4.556 -0.001 0.000 0.341 306 H C 1.421 176.780 175.328 0.052 0.000 1.060 306 H CA 0.910 56.966 56.048 0.013 0.000 1.444 306 H CB 1.138 30.918 29.762 0.030 0.000 1.446 306 H HN 0.474 nan 8.280 nan 0.000 0.583 307 K N 3.151 123.563 120.400 0.018 0.000 2.160 307 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 307 K C 0.088 176.803 176.600 0.191 0.000 1.047 307 K CA 1.923 58.261 56.287 0.084 0.000 0.930 307 K CB 0.254 32.738 32.500 -0.026 0.000 0.720 307 K HN 0.445 nan 8.250 nan 0.000 0.450 308 D N 0.004 120.637 120.400 0.388 0.000 2.388 308 D HA -0.006 4.633 4.640 -0.002 0.000 0.221 308 D C -0.641 175.621 176.300 -0.063 0.000 1.133 308 D CA -0.349 53.706 54.000 0.092 0.000 0.831 308 D CB -0.156 40.650 40.800 0.010 0.000 0.962 308 D HN 0.171 nan 8.370 nan 0.000 0.502 309 Y N 3.576 123.820 120.300 -0.093 0.000 2.721 309 Y HA -0.005 4.543 4.550 -0.004 0.000 0.329 309 Y C -1.241 174.431 175.900 -0.380 0.000 1.211 309 Y CA -1.119 56.811 58.100 -0.283 0.000 1.512 309 Y CB 0.965 39.251 38.460 -0.290 0.000 1.249 309 Y HN -0.045 nan 8.280 nan 0.000 0.549 310 P HA -0.060 nan 4.420 nan 0.000 0.235 310 P C 0.221 177.145 177.300 -0.627 0.000 1.177 310 P CA 1.030 63.617 63.100 -0.856 0.000 0.785 310 P CB 0.217 31.323 31.700 -0.991 0.000 0.885 311 F N -1.171 118.344 119.950 -0.725 0.000 2.639 311 F HA 0.213 4.737 4.527 -0.004 0.000 0.300 311 F C 2.102 177.918 175.800 0.027 0.000 1.109 311 F CA -0.513 57.322 58.000 -0.275 0.000 1.335 311 F CB -1.022 37.849 39.000 -0.215 0.000 1.014 311 F HN -0.031 nan 8.300 nan 0.000 0.537 312 H N -0.316 118.941 119.070 0.313 0.000 2.395 312 H HA 0.035 4.590 4.556 -0.001 0.000 0.299 312 H C 0.925 176.345 175.328 0.154 0.000 1.070 312 H CA 0.660 56.855 56.048 0.246 0.000 1.356 312 H CB -0.016 29.866 29.762 0.200 0.000 1.401 312 H HN 0.113 nan 8.280 nan 0.000 0.524 313 E N 1.487 121.816 120.200 0.215 0.000 2.415 313 E HA -0.082 4.267 4.350 -0.002 0.000 0.262 313 E C 1.357 178.049 176.600 0.154 0.000 1.038 313 E CA 0.103 56.576 56.400 0.122 0.000 0.921 313 E CB 1.085 30.794 29.700 0.014 0.000 0.950 313 E HN 0.471 nan 8.360 nan 0.000 0.438 314 E N 2.291 122.582 120.200 0.151 0.000 2.070 314 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 314 E C 0.291 177.076 176.600 0.308 0.000 1.004 314 E CA 1.400 57.933 56.400 0.222 0.000 0.805 314 E CB 0.135 29.998 29.700 0.271 0.000 0.744 314 E HN 0.406 nan 8.360 nan 0.000 0.451 315 F N 0.000 120.008 119.950 0.097 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 315 F CA 0.000 58.047 58.000 0.078 0.000 1.383 315 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574