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 2w0x_1_A DATA FIRST_RESID 8 DATA SEQUENCE AVASGSGEPR EEAGALGPAW DESQLRSYSF PTRPIPRLSQ SDPRAEELIE DATA SEQUENCE NEEPVVLTDT NLVYPALKWD LEYLQENIGN GDFSVYSAST HKFLYYDEKK DATA SEQUENCE MANFQNFKPR SNREEMKFHE FVEKLQDIQQ RGGEERLYLQ QTLNDTVGRK DATA SEQUENCE IVMDFLGFNW NWINKQQGKR GWGQLTSNLL LIGMEGNVTP AHYDEQQNFF DATA SEQUENCE AQIKGYKRCI LFPPDQFECL YPYPVHHPCD RQSQVDFDNP DYERFPNFQN DATA SEQUENCE VVGYETVVGP GDVLYIPMYW WHHIESLLNG GITITVNFWY KGAPTPKRIE DATA SEQUENCE YPLKAHQKVA IMRNIEKMLG EALGNPQEVG PLLNTMIKGR YN 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.592 177.584 0.014 0.000 1.274 8 A CA 0.000 52.043 52.037 0.010 0.000 0.836 8 A CB 0.000 19.005 19.000 0.009 0.000 0.831 9 V N 1.557 121.478 119.914 0.011 0.000 2.667 9 V HA 0.131 4.253 4.120 0.002 0.000 0.252 9 V C 1.904 178.002 176.094 0.008 0.000 1.065 9 V CA 1.644 63.952 62.300 0.013 0.000 1.083 9 V CB -0.536 31.294 31.823 0.011 0.000 0.692 9 V HN 0.834 nan 8.190 nan 0.000 0.468 10 A N 0.787 123.609 122.820 0.003 0.000 3.077 10 A HA 0.257 4.578 4.320 0.002 0.000 0.255 10 A C 1.527 179.123 177.584 0.019 0.000 1.728 10 A CA 0.508 52.547 52.037 0.004 0.000 1.383 10 A CB -0.635 18.366 19.000 0.002 0.000 1.097 10 A HN 0.552 nan 8.150 nan 0.000 0.634 11 S N -0.383 115.335 115.700 0.030 0.000 2.631 11 S HA 0.405 4.876 4.470 0.002 0.000 0.217 11 S C 1.368 176.008 174.600 0.067 0.000 0.958 11 S CA 0.377 58.603 58.200 0.044 0.000 0.920 11 S CB -0.597 62.630 63.200 0.045 0.000 0.776 11 S HN 1.888 nan 8.310 nan 0.000 0.517 12 G N 2.263 111.102 108.800 0.066 0.000 2.611 12 G HA2 -0.354 3.607 3.960 0.002 0.000 0.301 12 G HA3 -0.354 3.607 3.960 0.002 0.000 0.301 12 G C 0.841 175.814 174.900 0.122 0.000 1.233 12 G CA 0.348 45.502 45.100 0.090 0.000 0.993 12 G HN 0.608 nan 8.290 nan 0.000 0.553 13 S N 2.014 117.811 115.700 0.162 0.000 2.603 13 S HA 0.420 4.891 4.470 0.002 0.000 0.220 13 S C 1.397 176.161 174.600 0.273 0.000 0.967 13 S CA 1.471 59.801 58.200 0.218 0.000 0.920 13 S CB -0.685 62.642 63.200 0.211 0.000 0.773 13 S HN 2.385 nan 8.310 nan 0.000 0.529 14 G N 1.908 110.827 108.800 0.198 0.000 2.741 14 G HA2 -0.214 3.747 3.960 0.002 0.000 0.222 14 G HA3 -0.214 3.747 3.960 0.002 0.000 0.222 14 G C -0.901 174.057 174.900 0.098 0.000 1.364 14 G CA -0.830 44.349 45.100 0.133 0.000 0.866 14 G HN 0.425 nan 8.290 nan 0.000 0.555 15 E N 1.482 121.691 120.200 0.015 0.000 2.366 15 E HA 0.312 4.663 4.350 0.002 0.000 0.266 15 E C -2.011 174.472 176.600 -0.195 0.000 1.015 15 E CA -0.907 55.441 56.400 -0.086 0.000 0.906 15 E CB 0.262 29.919 29.700 -0.072 0.000 0.979 15 E HN 0.313 nan 8.360 nan 0.000 0.443 16 P HA -0.056 nan 4.420 nan 0.000 0.264 16 P C -0.423 176.581 177.300 -0.494 0.000 1.183 16 P CA 0.384 62.906 63.100 -0.963 0.000 0.763 16 P CB 0.486 31.350 31.700 -1.392 0.000 0.807 17 R N 2.143 122.446 120.500 -0.329 0.000 2.641 17 R HA 0.165 4.506 4.340 0.002 0.000 0.269 17 R C 0.450 176.654 176.300 -0.160 0.000 1.074 17 R CA -0.250 55.771 56.100 -0.132 0.000 1.133 17 R CB 0.402 30.718 30.300 0.027 0.000 1.029 17 R HN 0.458 nan 8.270 nan 0.000 0.488 18 E N 2.714 122.859 120.200 -0.091 0.000 2.200 18 E HA 0.064 4.415 4.350 0.002 0.000 0.283 18 E C -0.323 176.264 176.600 -0.022 0.000 1.015 18 E CA -0.216 56.141 56.400 -0.073 0.000 0.819 18 E CB 1.210 30.874 29.700 -0.059 0.000 1.081 18 E HN 0.426 nan 8.360 nan 0.000 0.397 19 E N 0.935 121.130 120.200 -0.007 0.000 2.390 19 E HA 0.304 4.656 4.350 0.002 0.000 0.261 19 E C -0.125 176.485 176.600 0.017 0.000 1.076 19 E CA -0.428 55.990 56.400 0.031 0.000 0.905 19 E CB 0.799 30.532 29.700 0.055 0.000 0.984 19 E HN 0.474 nan 8.360 nan 0.000 0.427 20 A N 1.369 124.202 122.820 0.023 0.000 2.531 20 A HA 0.366 4.688 4.320 0.002 0.000 0.236 20 A C 1.187 178.777 177.584 0.010 0.000 1.062 20 A CA 0.594 52.639 52.037 0.012 0.000 0.760 20 A CB -0.379 18.628 19.000 0.013 0.000 0.995 20 A HN 0.856 nan 8.150 nan 0.000 0.501 21 G N 0.446 109.249 108.800 0.004 0.000 2.176 21 G HA2 0.162 4.123 3.960 0.002 0.000 0.252 21 G HA3 0.162 4.123 3.960 0.002 0.000 0.252 21 G C 0.999 175.900 174.900 0.001 0.000 1.024 21 G CA 1.027 46.129 45.100 0.003 0.000 0.755 21 G HN 2.702 nan 8.290 nan 0.000 0.507 22 A N -2.221 120.597 122.820 -0.003 0.000 2.822 22 A HA -0.214 4.107 4.320 0.002 0.000 0.287 22 A C 1.504 179.085 177.584 -0.005 0.000 1.479 22 A CA 1.759 53.791 52.037 -0.008 0.000 0.779 22 A CB -1.777 17.217 19.000 -0.009 0.000 1.022 22 A HN 1.412 nan 8.150 nan 0.000 0.532 23 L N -1.010 120.214 121.223 0.001 0.000 2.599 23 L HA 0.398 4.739 4.340 0.002 0.000 0.230 23 L C 1.470 178.340 176.870 -0.000 0.000 1.141 23 L CA 0.752 55.596 54.840 0.008 0.000 0.877 23 L CB -0.557 41.515 42.059 0.022 0.000 1.009 23 L HN 1.554 nan 8.230 nan 0.000 0.447 24 G N -0.176 108.614 108.800 -0.017 0.000 2.525 24 G HA2 -0.115 3.846 3.960 0.002 0.000 0.685 24 G HA3 -0.115 3.846 3.960 0.002 0.000 0.685 24 G C -3.043 171.817 174.900 -0.067 0.000 1.290 24 G CA -1.247 43.830 45.100 -0.038 0.000 0.915 24 G HN -0.122 nan 8.290 nan 0.000 0.548 25 P HA 0.439 nan 4.420 nan 0.000 0.271 25 P C 1.038 178.211 177.300 -0.211 0.000 1.216 25 P CA 0.690 63.670 63.100 -0.200 0.000 0.771 25 P CB 1.064 32.618 31.700 -0.242 0.000 0.864 26 A N 4.416 127.071 122.820 -0.276 0.000 1.927 26 A HA -0.084 4.238 4.320 0.002 0.000 0.220 26 A C 0.603 178.013 177.584 -0.290 0.000 1.185 26 A CA 1.393 53.270 52.037 -0.266 0.000 0.639 26 A CB -0.825 18.054 19.000 -0.201 0.000 0.820 26 A HN 0.753 nan 8.150 nan 0.000 0.451 27 W N -2.352 118.758 121.300 -0.317 0.000 2.937 27 W HA 0.541 5.202 4.660 0.002 0.000 0.360 27 W C -1.933 174.508 176.519 -0.129 0.000 1.215 27 W CA -0.568 56.630 57.345 -0.244 0.000 1.183 27 W CB -0.126 29.143 29.460 -0.317 0.000 1.458 27 W HN 0.290 nan 8.180 nan 0.000 0.574 28 D N -1.551 118.991 120.400 0.237 0.000 2.547 28 D HA 0.233 4.875 4.640 0.002 0.000 0.231 28 D C 0.560 177.042 176.300 0.302 0.000 1.099 28 D CA -0.560 53.499 54.000 0.098 0.000 0.901 28 D CB 2.482 43.287 40.800 0.008 0.000 1.478 28 D HN 0.369 nan 8.370 nan 0.000 0.471 29 E N 0.061 120.379 120.200 0.197 0.000 2.169 29 E HA -0.276 4.076 4.350 0.002 0.000 0.202 29 E C 1.573 178.259 176.600 0.143 0.000 1.016 29 E CA 1.850 58.378 56.400 0.214 0.000 0.817 29 E CB -0.096 29.669 29.700 0.108 0.000 0.736 29 E HN 0.591 nan 8.360 nan 0.000 0.462 30 S N 0.044 115.802 115.700 0.097 0.000 2.547 30 S HA -0.122 4.350 4.470 0.002 0.000 0.235 30 S C 1.520 176.152 174.600 0.055 0.000 0.980 30 S CA 0.669 58.902 58.200 0.055 0.000 0.941 30 S CB -0.007 63.215 63.200 0.037 0.000 0.763 30 S HN 0.255 nan 8.310 nan 0.000 0.532 31 Q N 0.190 120.045 119.800 0.092 0.000 2.392 31 Q HA 0.343 4.685 4.340 0.002 0.000 0.203 31 Q C -0.124 175.893 176.000 0.030 0.000 0.917 31 Q CA 0.095 55.937 55.803 0.066 0.000 0.939 31 Q CB 0.148 28.944 28.738 0.096 0.000 1.063 31 Q HN 0.553 nan 8.270 nan 0.000 0.516 32 L N 1.746 122.987 121.223 0.030 0.000 2.312 32 L HA 0.331 4.672 4.340 0.002 0.000 0.281 32 L C 0.353 177.193 176.870 -0.051 0.000 1.070 32 L CA -0.472 54.367 54.840 -0.002 0.000 0.805 32 L CB 0.903 42.971 42.059 0.015 0.000 1.174 32 L HN 0.052 nan 8.230 nan 0.000 0.434 33 R N 1.211 121.659 120.500 -0.086 0.000 2.707 33 R HA 0.254 4.595 4.340 0.002 0.000 0.270 33 R C -0.321 175.674 176.300 -0.509 0.000 1.083 33 R CA -0.334 55.599 56.100 -0.278 0.000 1.182 33 R CB 0.636 30.769 30.300 -0.278 0.000 1.084 33 R HN 0.534 nan 8.270 nan 0.000 0.528 34 S N 1.084 116.437 115.700 -0.579 0.000 2.433 34 S HA 0.409 4.880 4.470 0.002 0.000 0.310 34 S C -1.225 173.014 174.600 -0.603 0.000 1.097 34 S CA -0.550 57.374 58.200 -0.460 0.000 1.103 34 S CB 0.444 63.514 63.200 -0.216 0.000 0.992 34 S HN 0.293 nan 8.310 nan 0.000 0.469 35 Y N 0.470 120.682 120.300 -0.148 0.000 2.659 35 Y HA 0.398 4.949 4.550 0.002 0.000 0.333 35 Y C 1.419 177.117 175.900 -0.336 0.000 1.064 35 Y CA -1.401 56.549 58.100 -0.249 0.000 1.141 35 Y CB 1.062 39.219 38.460 -0.505 0.000 1.316 35 Y HN 0.606 nan 8.280 nan 0.000 0.509 36 S N -0.451 115.230 115.700 -0.031 0.000 2.556 36 S HA 0.221 4.692 4.470 0.002 0.000 0.216 36 S C -0.297 174.316 174.600 0.022 0.000 0.970 36 S CA -0.212 58.030 58.200 0.070 0.000 0.912 36 S CB -0.927 62.457 63.200 0.307 0.000 0.790 36 S HN 0.401 nan 8.310 nan 0.000 0.504 37 F N 0.706 120.675 119.950 0.032 0.000 2.598 37 F HA 0.916 5.445 4.527 0.002 0.000 0.327 37 F C -2.874 172.930 175.800 0.006 0.000 1.057 37 F CA -2.958 55.007 58.000 -0.058 0.000 0.957 37 F CB -0.048 38.837 39.000 -0.192 0.000 1.278 37 F HN -0.222 nan 8.300 nan 0.000 0.484 38 P HA 0.429 nan 4.420 nan 0.000 0.279 38 P C -1.170 176.244 177.300 0.190 0.000 1.252 38 P CA -0.342 62.822 63.100 0.106 0.000 0.811 38 P CB 1.790 33.521 31.700 0.051 0.000 1.035 39 T N -1.550 113.060 114.554 0.093 0.000 2.956 39 T HA 0.588 4.940 4.350 0.002 0.000 0.312 39 T C -0.397 174.295 174.700 -0.015 0.000 1.151 39 T CA -0.992 61.142 62.100 0.056 0.000 1.024 39 T CB 1.755 70.701 68.868 0.129 0.000 1.140 39 T HN 0.301 nan 8.240 nan 0.000 0.473 40 R N 1.682 122.114 120.500 -0.113 0.000 2.643 40 R HA 0.672 5.013 4.340 0.002 0.000 0.272 40 R C -2.710 173.607 176.300 0.027 0.000 0.995 40 R CA -2.254 53.800 56.100 -0.077 0.000 1.032 40 R CB 1.166 31.353 30.300 -0.188 0.000 1.126 40 R HN 0.429 nan 8.270 nan 0.000 0.505 41 P HA 0.149 nan 4.420 nan 0.000 0.279 41 P C -0.536 176.879 177.300 0.193 0.000 1.239 41 P CA -0.176 63.004 63.100 0.134 0.000 0.789 41 P CB 0.564 32.332 31.700 0.114 0.000 0.933 42 I N 4.546 125.228 120.570 0.187 0.000 2.529 42 I HA 0.151 4.322 4.170 0.002 0.000 0.284 42 I C -1.798 174.389 176.117 0.117 0.000 1.082 42 I CA -1.934 59.462 61.300 0.160 0.000 1.406 42 I CB 0.124 38.184 38.000 0.100 0.000 1.405 42 I HN 0.201 nan 8.210 nan 0.000 0.548 43 P HA 0.156 nan 4.420 nan 0.000 0.268 43 P C -0.983 176.359 177.300 0.071 0.000 1.204 43 P CA -0.126 63.022 63.100 0.081 0.000 0.768 43 P CB 0.396 32.137 31.700 0.069 0.000 0.842 44 R N 3.088 123.628 120.500 0.067 0.000 2.215 44 R HA 0.561 4.902 4.340 0.002 0.000 0.336 44 R C -0.291 176.032 176.300 0.037 0.000 0.996 44 R CA -0.463 55.672 56.100 0.057 0.000 0.847 44 R CB 0.518 30.859 30.300 0.068 0.000 1.127 44 R HN 0.487 nan 8.270 nan 0.000 0.465 45 L N 0.281 121.518 121.223 0.024 0.000 2.341 45 L HA 0.462 4.803 4.340 0.002 0.000 0.254 45 L C -0.058 176.800 176.870 -0.021 0.000 1.040 45 L CA -0.984 53.861 54.840 0.009 0.000 0.837 45 L CB 2.228 44.299 42.059 0.020 0.000 1.425 45 L HN 0.426 nan 8.230 nan 0.000 0.414 46 S N 0.011 115.693 115.700 -0.031 0.000 2.562 46 S HA 0.049 4.520 4.470 0.002 0.000 0.275 46 S C 0.697 175.258 174.600 -0.064 0.000 1.281 46 S CA -0.369 57.793 58.200 -0.064 0.000 1.045 46 S CB 1.231 64.397 63.200 -0.056 0.000 0.962 46 S HN 0.696 nan 8.310 nan 0.000 0.503 47 Q N 3.239 122.965 119.800 -0.125 0.000 2.308 47 Q HA -0.135 4.207 4.340 0.002 0.000 0.209 47 Q C 1.502 177.490 176.000 -0.020 0.000 0.985 47 Q CA 2.422 58.159 55.803 -0.110 0.000 0.881 47 Q CB -0.554 27.980 28.738 -0.340 0.000 0.917 47 Q HN 0.820 nan 8.270 nan 0.000 0.443 48 S N -0.720 114.955 115.700 -0.042 0.000 2.501 48 S HA 0.006 4.478 4.470 0.002 0.000 0.220 48 S C 0.570 175.164 174.600 -0.009 0.000 0.997 48 S CA -0.034 58.154 58.200 -0.019 0.000 0.919 48 S CB 0.045 63.225 63.200 -0.034 0.000 0.778 48 S HN 0.232 nan 8.310 nan 0.000 0.523 49 D N 3.714 124.108 120.400 -0.010 0.000 2.412 49 D HA 0.173 4.815 4.640 0.002 0.000 0.257 49 D C -1.797 174.507 176.300 0.006 0.000 1.217 49 D CA -1.799 52.200 54.000 -0.001 0.000 0.897 49 D CB 1.392 42.193 40.800 0.001 0.000 1.132 49 D HN 0.074 nan 8.370 nan 0.000 0.493 50 P HA -0.033 nan 4.420 nan 0.000 0.228 50 P C 1.105 178.410 177.300 0.008 0.000 1.151 50 P CA 0.704 63.805 63.100 0.003 0.000 0.770 50 P CB 0.285 31.984 31.700 -0.001 0.000 0.786 51 R N -0.480 120.029 120.500 0.014 0.000 2.115 51 R HA 0.044 4.386 4.340 0.002 0.000 0.226 51 R C 2.166 178.482 176.300 0.027 0.000 1.100 51 R CA 1.234 57.346 56.100 0.021 0.000 0.980 51 R CB -0.673 29.642 30.300 0.025 0.000 0.875 51 R HN 0.159 nan 8.270 nan 0.000 0.445 52 A N 0.826 123.664 122.820 0.029 0.000 1.897 52 A HA -0.155 4.166 4.320 0.002 0.000 0.215 52 A C 1.927 179.532 177.584 0.035 0.000 1.181 52 A CA 1.193 53.256 52.037 0.044 0.000 0.620 52 A CB -0.221 18.809 19.000 0.051 0.000 0.821 52 A HN 0.142 nan 8.150 nan 0.000 0.443 53 E N 0.022 120.231 120.200 0.016 0.000 2.110 53 E HA -0.198 4.153 4.350 0.002 0.000 0.193 53 E C 1.913 178.500 176.600 -0.021 0.000 0.988 53 E CA 1.512 57.902 56.400 -0.018 0.000 0.804 53 E CB -0.168 29.515 29.700 -0.028 0.000 0.745 53 E HN 0.750 nan 8.360 nan 0.000 0.458 54 E N -0.198 120.002 120.200 0.000 0.000 2.031 54 E HA -0.191 4.160 4.350 0.002 0.000 0.193 54 E C 2.045 178.658 176.600 0.022 0.000 0.994 54 E CA 1.198 57.603 56.400 0.009 0.000 0.800 54 E CB -0.169 29.542 29.700 0.018 0.000 0.752 54 E HN 0.276 nan 8.360 nan 0.000 0.447 55 L N 0.640 121.882 121.223 0.033 0.000 2.042 55 L HA -0.206 4.136 4.340 0.002 0.000 0.210 55 L C 2.563 179.477 176.870 0.073 0.000 1.076 55 L CA 1.020 55.889 54.840 0.048 0.000 0.749 55 L CB -0.345 41.743 42.059 0.049 0.000 0.893 55 L HN 0.293 nan 8.230 nan 0.000 0.432 56 I N -0.428 120.160 120.570 0.030 0.000 2.202 56 I HA -0.249 3.923 4.170 0.002 0.000 0.242 56 I C 2.588 178.689 176.117 -0.026 0.000 1.091 56 I CA 1.045 62.303 61.300 -0.070 0.000 1.368 56 I CB -0.224 37.630 38.000 -0.244 0.000 1.058 56 I HN 0.242 nan 8.210 nan 0.000 0.410 57 E N 1.496 121.672 120.200 -0.039 0.000 2.160 57 E HA -0.212 4.139 4.350 0.002 0.000 0.195 57 E C 1.532 178.161 176.600 0.048 0.000 0.991 57 E CA 1.402 57.787 56.400 -0.025 0.000 0.810 57 E CB -0.147 29.529 29.700 -0.040 0.000 0.742 57 E HN 0.334 nan 8.360 nan 0.000 0.466 58 N N 0.990 119.733 118.700 0.071 0.000 2.314 58 N HA -0.004 4.737 4.740 0.002 0.000 0.200 58 N C -0.744 174.856 175.510 0.149 0.000 1.135 58 N CA 0.418 53.529 53.050 0.102 0.000 0.835 58 N CB 0.267 38.806 38.487 0.086 0.000 0.989 58 N HN 0.258 nan 8.380 nan 0.000 0.478 59 E N 0.666 120.977 120.200 0.185 0.000 2.228 59 E HA -0.216 4.136 4.350 0.002 0.000 0.213 59 E C -0.879 175.737 176.600 0.027 0.000 1.282 59 E CA 0.715 57.242 56.400 0.212 0.000 0.707 59 E CB -1.321 28.511 29.700 0.220 0.000 1.150 59 E HN 0.506 nan 8.360 nan 0.000 0.362 60 E N 0.399 120.570 120.200 -0.049 0.000 2.256 60 E HA 0.360 4.711 4.350 0.002 0.000 0.267 60 E C -2.386 173.959 176.600 -0.426 0.000 0.892 60 E CA -2.353 53.822 56.400 -0.377 0.000 0.775 60 E CB 1.782 31.402 29.700 -0.133 0.000 1.207 60 E HN -0.051 nan 8.360 nan 0.000 0.420 61 P HA 0.065 nan 4.420 nan 0.000 0.272 61 P C -0.923 176.284 177.300 -0.155 0.000 1.223 61 P CA -0.162 62.629 63.100 -0.515 0.000 0.784 61 P CB 0.962 32.281 31.700 -0.636 0.000 0.923 62 V N 2.659 122.583 119.914 0.017 0.000 2.924 62 V HA 0.203 4.324 4.120 0.002 0.000 0.300 62 V C -1.153 175.011 176.094 0.116 0.000 1.227 62 V CA -0.824 61.522 62.300 0.075 0.000 0.954 62 V CB 2.523 34.413 31.823 0.112 0.000 1.055 62 V HN 0.192 nan 8.190 nan 0.000 0.429 63 V N 7.582 127.548 119.914 0.086 0.000 2.385 63 V HA 0.434 4.555 4.120 0.002 0.000 0.269 63 V C 0.102 176.228 176.094 0.054 0.000 1.043 63 V CA -0.263 62.089 62.300 0.087 0.000 0.906 63 V CB 1.211 33.082 31.823 0.080 0.000 0.995 63 V HN 0.683 nan 8.190 nan 0.000 0.467 64 L N 5.199 126.439 121.223 0.028 0.000 2.264 64 L HA 0.349 4.690 4.340 0.002 0.000 0.289 64 L C 1.479 178.278 176.870 -0.118 0.000 1.044 64 L CA -0.196 54.601 54.840 -0.072 0.000 0.807 64 L CB 1.573 43.528 42.059 -0.173 0.000 1.192 64 L HN 0.827 nan 8.230 nan 0.000 0.425 65 T N -3.129 111.359 114.554 -0.111 0.000 3.051 65 T HA 0.005 4.357 4.350 0.002 0.000 0.255 65 T C 0.486 175.094 174.700 -0.152 0.000 1.085 65 T CA 0.399 62.441 62.100 -0.095 0.000 1.109 65 T CB -0.079 68.757 68.868 -0.052 0.000 0.921 65 T HN 0.663 nan 8.240 nan 0.000 0.488 66 D N 1.275 121.543 120.400 -0.221 0.000 2.952 66 D HA 0.121 4.762 4.640 0.002 0.000 0.373 66 D C 1.092 177.161 176.300 -0.385 0.000 1.360 66 D CA -0.122 53.728 54.000 -0.250 0.000 0.788 66 D CB -0.138 40.548 40.800 -0.189 0.000 1.192 66 D HN 0.353 nan 8.370 nan 0.000 0.462 67 T N -3.497 110.737 114.554 -0.535 0.000 3.014 67 T HA -0.045 4.306 4.350 0.002 0.000 0.263 67 T C 1.002 175.357 174.700 -0.576 0.000 1.078 67 T CA 0.225 61.834 62.100 -0.817 0.000 1.135 67 T CB -0.376 67.721 68.868 -1.285 0.000 0.895 67 T HN 0.160 nan 8.240 nan 0.000 0.480 68 N N 0.297 118.749 118.700 -0.413 0.000 2.741 68 N HA -0.152 4.590 4.740 0.002 0.000 0.251 68 N C 0.739 176.057 175.510 -0.320 0.000 1.112 68 N CA 0.799 53.674 53.050 -0.290 0.000 0.750 68 N CB -1.503 36.822 38.487 -0.270 0.000 1.119 68 N HN 0.380 nan 8.380 nan 0.000 0.561 69 L N 1.200 122.139 121.223 -0.472 0.000 2.021 69 L HA -0.151 4.190 4.340 0.002 0.000 0.215 69 L C 1.678 178.148 176.870 -0.666 0.000 1.074 69 L CA 2.490 56.987 54.840 -0.571 0.000 0.760 69 L CB -0.261 41.392 42.059 -0.676 0.000 0.889 69 L HN 0.286 nan 8.230 nan 0.000 0.433 70 V N -3.937 115.595 119.914 -0.635 0.000 2.854 70 V HA 0.148 4.270 4.120 0.002 0.000 0.366 70 V C 1.431 177.283 176.094 -0.404 0.000 1.322 70 V CA -0.305 61.493 62.300 -0.836 0.000 1.243 70 V CB -1.336 29.902 31.823 -0.975 0.000 1.337 70 V HN 0.461 nan 8.190 nan 0.000 0.585 71 Y N 3.024 123.134 120.300 -0.318 0.000 2.102 71 Y HA -0.087 4.463 4.550 0.000 0.000 0.280 71 Y C -0.704 175.089 175.900 -0.178 0.000 1.178 71 Y CA 2.537 60.506 58.100 -0.219 0.000 1.146 71 Y CB -1.418 36.949 38.460 -0.156 0.000 0.968 71 Y HN 0.412 nan 8.280 nan 0.000 0.504 72 P HA -0.056 nan 4.420 nan 0.000 0.222 72 P C 0.969 178.031 177.300 -0.396 0.000 1.147 72 P CA 2.029 64.946 63.100 -0.305 0.000 0.790 72 P CB -0.251 31.473 31.700 0.039 0.000 0.780 73 A N -1.023 121.443 122.820 -0.591 0.000 2.218 73 A HA 0.064 4.385 4.320 0.002 0.000 0.209 73 A C 1.854 178.852 177.584 -0.977 0.000 1.168 73 A CA 0.273 51.460 52.037 -1.416 0.000 0.804 73 A CB -1.233 16.650 19.000 -1.862 0.000 0.834 73 A HN 0.113 nan 8.150 nan 0.000 0.482 74 L N -0.127 120.746 121.223 -0.583 0.000 2.353 74 L HA -0.187 4.154 4.340 0.002 0.000 0.220 74 L C 2.272 178.982 176.870 -0.266 0.000 1.133 74 L CA 1.597 56.215 54.840 -0.370 0.000 0.798 74 L CB -0.341 41.547 42.059 -0.285 0.000 0.922 74 L HN 0.545 nan 8.230 nan 0.000 0.445 75 K N -1.582 118.636 120.400 -0.303 0.000 2.418 75 K HA -0.081 4.241 4.320 0.002 0.000 0.195 75 K C -0.114 176.429 176.600 -0.095 0.000 1.035 75 K CA -0.137 56.025 56.287 -0.208 0.000 1.003 75 K CB -0.194 32.134 32.500 -0.286 0.000 0.793 75 K HN 0.008 nan 8.250 nan 0.000 0.494 76 W N 4.377 125.500 121.300 -0.295 0.000 2.417 76 W HA 0.043 4.705 4.660 0.002 0.000 0.332 76 W C -0.002 176.495 176.519 -0.036 0.000 1.413 76 W CA -0.720 56.526 57.345 -0.165 0.000 1.299 76 W CB -0.284 29.150 29.460 -0.043 0.000 1.304 76 W HN 0.330 nan 8.180 nan 0.000 0.565 77 D N 0.342 120.882 120.400 0.234 0.000 2.714 77 D HA 0.344 4.986 4.640 0.002 0.000 0.278 77 D C 0.931 177.359 176.300 0.214 0.000 1.102 77 D CA -0.785 53.331 54.000 0.193 0.000 1.108 77 D CB 0.466 41.347 40.800 0.134 0.000 1.444 77 D HN 0.151 nan 8.370 nan 0.000 0.568 78 L N -0.582 120.758 121.223 0.195 0.000 2.017 78 L HA -0.119 4.223 4.340 0.002 0.000 0.208 78 L C 2.473 179.472 176.870 0.215 0.000 1.073 78 L CA 1.683 56.670 54.840 0.246 0.000 0.745 78 L CB -0.505 41.631 42.059 0.130 0.000 0.894 78 L HN 0.616 nan 8.230 nan 0.000 0.432 79 E N 0.054 120.340 120.200 0.143 0.000 2.033 79 E HA -0.332 4.019 4.350 0.002 0.000 0.199 79 E C 2.266 178.920 176.600 0.091 0.000 1.011 79 E CA 2.035 58.499 56.400 0.107 0.000 0.815 79 E CB -0.358 29.396 29.700 0.091 0.000 0.755 79 E HN 0.448 nan 8.360 nan 0.000 0.451 80 Y N 0.889 121.186 120.300 -0.006 0.000 2.207 80 Y HA -0.212 4.340 4.550 0.003 0.000 0.287 80 Y C 2.025 177.813 175.900 -0.186 0.000 1.156 80 Y CA 1.738 59.802 58.100 -0.060 0.000 1.182 80 Y CB -0.057 38.394 38.460 -0.016 0.000 0.979 80 Y HN 0.065 nan 8.280 nan 0.000 0.521 81 L N -0.203 120.964 121.223 -0.093 0.000 2.044 81 L HA -0.204 4.138 4.340 0.002 0.000 0.205 81 L C 2.643 179.120 176.870 -0.654 0.000 1.075 81 L CA 1.650 56.186 54.840 -0.506 0.000 0.747 81 L CB -0.738 40.932 42.059 -0.649 0.000 0.903 81 L HN 0.237 nan 8.230 nan 0.000 0.435 82 Q N 0.348 119.986 119.800 -0.270 0.000 2.152 82 Q HA -0.303 4.039 4.340 0.002 0.000 0.206 82 Q C 2.020 177.959 176.000 -0.101 0.000 0.985 82 Q CA 2.046 57.866 55.803 0.029 0.000 0.863 82 Q CB 0.073 28.979 28.738 0.281 0.000 0.904 82 Q HN 0.330 nan 8.270 nan 0.000 0.422 83 E N -0.011 120.083 120.200 -0.178 0.000 2.152 83 E HA -0.091 4.261 4.350 0.002 0.000 0.192 83 E C 0.853 177.290 176.600 -0.272 0.000 0.983 83 E CA 1.327 57.605 56.400 -0.203 0.000 0.818 83 E CB 0.245 29.809 29.700 -0.227 0.000 0.758 83 E HN 0.414 nan 8.360 nan 0.000 0.467 84 N N -0.729 117.731 118.700 -0.399 0.000 2.166 84 N HA 0.100 4.841 4.740 0.002 0.000 0.213 84 N C 0.944 176.269 175.510 -0.308 0.000 1.222 84 N CA 0.007 52.827 53.050 -0.382 0.000 0.900 84 N CB 0.630 38.774 38.487 -0.572 0.000 1.055 84 N HN 0.178 nan 8.380 nan 0.000 0.515 85 I N 0.885 121.247 120.570 -0.347 0.000 3.684 85 I HA 0.065 4.237 4.170 0.002 0.000 0.304 85 I C 0.831 176.907 176.117 -0.069 0.000 1.278 85 I CA 0.327 61.460 61.300 -0.278 0.000 1.272 85 I CB -0.082 37.618 38.000 -0.500 0.000 1.029 85 I HN 0.105 nan 8.210 nan 0.000 0.458 86 G N 1.791 110.558 108.800 -0.056 0.000 2.698 86 G HA2 -0.270 3.691 3.960 0.002 0.000 0.225 86 G HA3 -0.270 3.691 3.960 0.002 0.000 0.225 86 G C -0.042 174.930 174.900 0.121 0.000 1.345 86 G CA 0.040 45.150 45.100 0.017 0.000 0.871 86 G HN 0.486 nan 8.290 nan 0.000 0.540 87 N N 0.129 118.903 118.700 0.124 0.000 2.517 87 N HA 0.366 5.108 4.740 0.002 0.000 0.285 87 N C 0.749 176.342 175.510 0.139 0.000 1.528 87 N CA 0.223 53.386 53.050 0.189 0.000 0.892 87 N CB 1.059 39.636 38.487 0.150 0.000 1.356 87 N HN 1.092 nan 8.380 nan 0.000 0.495 88 G N 0.351 109.197 108.800 0.076 0.000 2.683 88 G HA2 0.079 4.041 3.960 0.002 0.000 0.260 88 G HA3 0.079 4.041 3.960 0.002 0.000 0.260 88 G C -0.369 174.491 174.900 -0.067 0.000 1.238 88 G CA -0.018 45.042 45.100 -0.065 0.000 0.934 88 G HN 0.182 nan 8.290 nan 0.000 0.534 89 D N -0.643 119.651 120.400 -0.175 0.000 2.255 89 D HA 0.434 5.075 4.640 0.002 0.000 0.249 89 D C -0.734 175.372 176.300 -0.324 0.000 1.078 89 D CA 0.369 54.302 54.000 -0.111 0.000 0.896 89 D CB 1.204 41.951 40.800 -0.088 0.000 1.194 89 D HN 0.050 nan 8.370 nan 0.000 0.429 90 F N 0.578 120.499 119.950 -0.048 0.000 2.477 90 F HA 0.212 4.741 4.527 0.003 0.000 0.335 90 F C 0.615 176.333 175.800 -0.138 0.000 1.130 90 F CA -0.847 57.106 58.000 -0.078 0.000 0.948 90 F CB 1.326 40.290 39.000 -0.061 0.000 1.154 90 F HN -0.011 nan 8.300 nan 0.000 0.439 91 S N 2.632 118.314 115.700 -0.032 0.000 2.516 91 S HA 0.393 4.865 4.470 0.002 0.000 0.282 91 S C -0.231 174.261 174.600 -0.180 0.000 1.286 91 S CA -0.473 57.635 58.200 -0.153 0.000 1.066 91 S CB 0.537 63.634 63.200 -0.171 0.000 0.884 91 S HN 0.349 nan 8.310 nan 0.000 0.491 92 V N 4.601 124.366 119.914 -0.249 0.000 2.525 92 V HA 0.340 4.461 4.120 0.002 0.000 0.299 92 V C -1.146 174.865 176.094 -0.139 0.000 1.034 92 V CA -0.791 61.417 62.300 -0.152 0.000 0.863 92 V CB 0.975 32.749 31.823 -0.081 0.000 0.999 92 V HN 0.804 nan 8.190 nan 0.000 0.423 93 Y N 2.190 122.570 120.300 0.135 0.000 2.323 93 Y HA 0.606 5.157 4.550 0.002 0.000 0.331 93 Y C 0.759 176.914 175.900 0.425 0.000 1.092 93 Y CA 0.035 58.297 58.100 0.270 0.000 1.150 93 Y CB 1.946 40.614 38.460 0.348 0.000 1.200 93 Y HN 0.589 nan 8.280 nan 0.000 0.472 94 S N 1.938 117.914 115.700 0.459 0.000 2.532 94 S HA 0.920 5.391 4.470 0.002 0.000 0.301 94 S C -1.106 173.601 174.600 0.179 0.000 1.083 94 S CA -0.366 58.044 58.200 0.350 0.000 1.025 94 S CB 0.901 64.217 63.200 0.192 0.000 1.056 94 S HN 0.856 nan 8.310 nan 0.000 0.494 95 A N 2.045 124.886 122.820 0.036 0.000 2.547 95 A HA 0.774 5.095 4.320 0.002 0.000 0.297 95 A C 0.345 177.869 177.584 -0.101 0.000 1.056 95 A CA 0.005 51.921 52.037 -0.201 0.000 0.688 95 A CB 0.839 19.394 19.000 -0.740 0.000 1.282 95 A HN 1.185 nan 8.150 nan 0.000 0.400 96 S N 0.183 115.834 115.700 -0.082 0.000 2.701 96 S HA 0.460 4.931 4.470 0.002 0.000 0.220 96 S C 0.795 175.375 174.600 -0.033 0.000 0.954 96 S CA 1.163 59.345 58.200 -0.031 0.000 0.936 96 S CB -0.108 63.079 63.200 -0.023 0.000 0.777 96 S HN 1.376 nan 8.310 nan 0.000 0.518 97 T N -0.848 113.648 114.554 -0.097 0.000 2.901 97 T HA 0.424 4.775 4.350 0.002 0.000 0.293 97 T C 0.920 175.574 174.700 -0.077 0.000 1.084 97 T CA -0.311 61.737 62.100 -0.087 0.000 1.008 97 T CB 0.722 69.482 68.868 -0.179 0.000 1.170 97 T HN 0.371 nan 8.240 nan 0.000 0.509 98 H N 1.197 120.296 119.070 0.048 0.000 2.524 98 H HA 0.267 4.825 4.556 0.002 0.000 0.282 98 H C 0.040 175.488 175.328 0.200 0.000 1.016 98 H CA 0.131 56.269 56.048 0.149 0.000 1.270 98 H CB 0.101 29.955 29.762 0.154 0.000 1.394 98 H HN 0.303 nan 8.280 nan 0.000 0.568 99 K N 0.933 121.134 120.400 -0.332 0.000 2.258 99 K HA 0.171 4.493 4.320 0.002 0.000 0.284 99 K C -1.211 175.311 176.600 -0.130 0.000 1.051 99 K CA -0.544 55.664 56.287 -0.132 0.000 0.923 99 K CB 0.763 33.131 32.500 -0.219 0.000 1.046 99 K HN 0.029 nan 8.250 nan 0.000 0.474 100 F N 3.783 123.768 119.950 0.058 0.000 2.387 100 F HA 0.145 4.673 4.527 0.003 0.000 0.332 100 F C 0.041 175.853 175.800 0.020 0.000 1.174 100 F CA -0.987 57.052 58.000 0.065 0.000 1.257 100 F CB 0.293 39.369 39.000 0.126 0.000 1.569 100 F HN 0.314 nan 8.300 nan 0.000 0.554 101 L N 3.174 124.475 121.223 0.130 0.000 2.534 101 L HA 0.032 4.374 4.340 0.002 0.000 0.271 101 L C -0.342 176.620 176.870 0.154 0.000 1.178 101 L CA -0.161 54.765 54.840 0.144 0.000 0.907 101 L CB -0.394 41.751 42.059 0.142 0.000 1.164 101 L HN 0.418 nan 8.230 nan 0.000 0.482 102 Y N 6.576 126.882 120.300 0.010 0.000 2.511 102 Y HA 0.359 4.910 4.550 0.003 0.000 0.332 102 Y C -0.762 175.111 175.900 -0.045 0.000 1.177 102 Y CA -0.096 57.929 58.100 -0.124 0.000 1.422 102 Y CB 0.228 38.636 38.460 -0.086 0.000 1.271 102 Y HN 0.606 nan 8.280 nan 0.000 0.550 103 Y N 2.505 122.221 120.300 -0.974 0.000 2.512 103 Y HA 0.475 5.026 4.550 0.003 0.000 0.348 103 Y C -1.416 173.880 175.900 -1.008 0.000 0.990 103 Y CA -1.808 55.825 58.100 -0.778 0.000 1.033 103 Y CB 1.156 39.470 38.460 -0.243 0.000 1.259 103 Y HN 0.513 nan 8.280 nan 0.000 0.461 104 D N 2.233 122.385 120.400 -0.414 0.000 2.412 104 D HA 0.191 4.832 4.640 0.002 0.000 0.224 104 D C 0.236 176.516 176.300 -0.032 0.000 1.093 104 D CA -0.241 53.643 54.000 -0.194 0.000 0.850 104 D CB 1.217 42.004 40.800 -0.021 0.000 1.046 104 D HN 0.837 nan 8.370 nan 0.000 0.507 105 E N 2.191 122.416 120.200 0.041 0.000 2.204 105 E HA -0.136 4.216 4.350 0.002 0.000 0.194 105 E C 1.160 177.796 176.600 0.060 0.000 0.989 105 E CA 0.753 57.217 56.400 0.107 0.000 0.824 105 E CB 0.336 30.114 29.700 0.131 0.000 0.756 105 E HN 0.475 nan 8.360 nan 0.000 0.477 106 K N 0.651 121.076 120.400 0.041 0.000 2.442 106 K HA -0.072 4.250 4.320 0.002 0.000 0.198 106 K C 1.478 178.102 176.600 0.040 0.000 1.042 106 K CA 0.740 57.051 56.287 0.040 0.000 0.958 106 K CB 0.126 32.649 32.500 0.038 0.000 0.766 106 K HN -0.033 nan 8.250 nan 0.000 0.474 107 K N -0.229 120.182 120.400 0.019 0.000 2.358 107 K HA 0.211 4.533 4.320 0.002 0.000 0.200 107 K C 1.514 178.124 176.600 0.016 0.000 1.030 107 K CA -0.090 56.209 56.287 0.020 0.000 1.097 107 K CB 0.371 32.848 32.500 -0.038 0.000 0.862 107 K HN 0.045 nan 8.250 nan 0.000 0.534 108 M N 0.364 119.975 119.600 0.018 0.000 2.229 108 M HA -0.092 4.390 4.480 0.002 0.000 0.264 108 M C 2.294 178.649 176.300 0.092 0.000 1.063 108 M CA 1.284 56.618 55.300 0.057 0.000 1.114 108 M CB -0.239 32.419 32.600 0.096 0.000 1.387 108 M HN 0.205 nan 8.290 nan 0.000 0.420 109 A N 1.738 124.601 122.820 0.073 0.000 1.997 109 A HA -0.218 4.104 4.320 0.002 0.000 0.221 109 A C 1.471 179.091 177.584 0.060 0.000 1.172 109 A CA 2.328 54.400 52.037 0.059 0.000 0.645 109 A CB -0.942 18.086 19.000 0.047 0.000 0.813 109 A HN 0.730 nan 8.150 nan 0.000 0.454 110 N N -2.776 115.984 118.700 0.099 0.000 2.234 110 N HA 0.270 5.012 4.740 0.002 0.000 0.227 110 N C -0.644 174.863 175.510 -0.004 0.000 1.151 110 N CA -0.346 52.734 53.050 0.049 0.000 0.865 110 N CB -0.072 38.440 38.487 0.041 0.000 1.066 110 N HN 0.206 nan 8.380 nan 0.000 0.515 111 F N 1.453 121.383 119.950 -0.034 0.000 2.710 111 F HA 0.344 4.872 4.527 0.003 0.000 0.345 111 F C 0.987 176.801 175.800 0.024 0.000 1.362 111 F CA -0.788 57.198 58.000 -0.022 0.000 1.175 111 F CB 1.213 40.127 39.000 -0.143 0.000 1.561 111 F HN -0.130 nan 8.300 nan 0.000 0.593 112 Q N -0.423 119.438 119.800 0.101 0.000 2.248 112 Q HA -0.181 4.161 4.340 0.002 0.000 0.208 112 Q C 0.992 177.050 176.000 0.097 0.000 0.984 112 Q CA 1.188 57.038 55.803 0.078 0.000 0.875 112 Q CB -0.135 28.619 28.738 0.026 0.000 0.910 112 Q HN 0.425 nan 8.270 nan 0.000 0.433 113 N N 0.063 118.846 118.700 0.139 0.000 2.461 113 N HA 0.012 4.753 4.740 0.002 0.000 0.188 113 N C -0.600 175.022 175.510 0.186 0.000 1.134 113 N CA 0.013 53.145 53.050 0.138 0.000 0.878 113 N CB -0.112 38.463 38.487 0.147 0.000 0.972 113 N HN 0.133 nan 8.380 nan 0.000 0.456 114 F N 1.817 121.796 119.950 0.048 0.000 2.411 114 F HA 0.324 4.853 4.527 0.002 0.000 0.355 114 F C -0.293 175.457 175.800 -0.083 0.000 1.117 114 F CA -0.785 57.205 58.000 -0.016 0.000 1.139 114 F CB 0.673 39.597 39.000 -0.126 0.000 1.120 114 F HN -0.316 nan 8.300 nan 0.000 0.493 115 K N 7.693 127.581 120.400 -0.853 0.000 2.507 115 K HA 0.362 4.684 4.320 0.002 0.000 0.253 115 K C -2.641 173.301 176.600 -1.097 0.000 0.969 115 K CA -1.989 53.834 56.287 -0.774 0.000 0.908 115 K CB 1.132 33.411 32.500 -0.368 0.000 1.127 115 K HN 0.414 nan 8.250 nan 0.000 0.437 116 P HA 0.119 nan 4.420 nan 0.000 0.264 116 P C 0.878 177.910 177.300 -0.448 0.000 1.183 116 P CA -0.253 62.285 63.100 -0.937 0.000 0.763 116 P CB 0.801 31.911 31.700 -0.984 0.000 0.807 117 R N 1.048 121.395 120.500 -0.256 0.000 2.073 117 R HA 0.009 4.351 4.340 0.002 0.000 0.229 117 R C 0.880 177.126 176.300 -0.090 0.000 1.120 117 R CA 1.095 57.108 56.100 -0.145 0.000 0.967 117 R CB -0.559 29.678 30.300 -0.105 0.000 0.862 117 R HN 0.680 nan 8.270 nan 0.000 0.436 118 S N 0.902 116.613 115.700 0.019 0.000 2.565 118 S HA 0.418 4.890 4.470 0.002 0.000 0.290 118 S C -0.222 174.548 174.600 0.283 0.000 1.150 118 S CA -0.897 57.382 58.200 0.132 0.000 1.058 118 S CB 2.089 65.403 63.200 0.190 0.000 1.032 118 S HN 0.041 nan 8.310 nan 0.000 0.510 119 N N 1.412 120.264 118.700 0.253 0.000 2.321 119 N HA 0.325 5.066 4.740 0.002 0.000 0.299 119 N C -0.896 174.722 175.510 0.179 0.000 1.048 119 N CA -0.602 52.575 53.050 0.211 0.000 0.836 119 N CB 2.015 40.553 38.487 0.084 0.000 1.269 119 N HN 0.683 nan 8.380 nan 0.000 0.486 120 R N 1.137 121.682 120.500 0.075 0.000 2.297 120 R HA 0.210 4.551 4.340 0.002 0.000 0.308 120 R C -0.654 175.556 176.300 -0.150 0.000 1.029 120 R CA -0.305 55.636 56.100 -0.265 0.000 0.929 120 R CB 0.846 30.918 30.300 -0.379 0.000 1.046 120 R HN 0.654 nan 8.270 nan 0.000 0.461 121 E N 3.534 123.629 120.200 -0.175 0.000 2.246 121 E HA 0.147 4.498 4.350 0.002 0.000 0.266 121 E C -1.093 175.446 176.600 -0.102 0.000 0.880 121 E CA -0.804 55.539 56.400 -0.094 0.000 0.762 121 E CB 1.306 30.982 29.700 -0.039 0.000 1.180 121 E HN 0.484 nan 8.360 nan 0.000 0.416 122 E N 4.453 124.608 120.200 -0.075 0.000 2.354 122 E HA 0.297 4.649 4.350 0.002 0.000 0.269 122 E C 0.114 176.704 176.600 -0.017 0.000 1.036 122 E CA 0.145 56.514 56.400 -0.052 0.000 0.876 122 E CB 1.094 30.765 29.700 -0.048 0.000 1.009 122 E HN 0.634 nan 8.360 nan 0.000 0.416 123 M N -0.551 119.062 119.600 0.022 0.000 2.833 123 M HA 0.473 4.955 4.480 0.002 0.000 0.270 123 M C -1.146 175.219 176.300 0.108 0.000 1.209 123 M CA -1.178 54.137 55.300 0.026 0.000 0.826 123 M CB 1.757 34.349 32.600 -0.013 0.000 1.657 123 M HN -0.139 nan 8.290 nan 0.000 0.492 124 K N 0.734 121.151 120.400 0.027 0.000 2.154 124 K HA 0.307 4.628 4.320 0.002 0.000 0.264 124 K C 0.258 176.853 176.600 -0.008 0.000 1.008 124 K CA -0.316 56.031 56.287 0.100 0.000 0.937 124 K CB 0.879 33.396 32.500 0.029 0.000 1.002 124 K HN 0.752 nan 8.250 nan 0.000 0.469 125 F N 2.431 122.329 119.950 -0.087 0.000 2.091 125 F HA -0.309 4.220 4.527 0.002 0.000 0.299 125 F C 2.477 178.218 175.800 -0.099 0.000 1.103 125 F CA 2.477 60.300 58.000 -0.295 0.000 1.228 125 F CB -0.291 38.430 39.000 -0.464 0.000 0.984 125 F HN 0.852 nan 8.300 nan 0.000 0.477 126 H N -1.383 117.754 119.070 0.112 0.000 2.422 126 H HA -0.112 4.445 4.556 0.002 0.000 0.298 126 H C 1.791 177.096 175.328 -0.039 0.000 1.098 126 H CA 1.833 57.903 56.048 0.035 0.000 1.315 126 H CB -0.999 28.794 29.762 0.051 0.000 1.382 126 H HN 0.444 nan 8.280 nan 0.000 0.523 127 E N -0.163 119.648 120.200 -0.650 0.000 2.072 127 E HA -0.124 4.227 4.350 0.002 0.000 0.191 127 E C 1.700 178.193 176.600 -0.177 0.000 0.985 127 E CA 0.946 57.123 56.400 -0.373 0.000 0.801 127 E CB -0.239 29.239 29.700 -0.369 0.000 0.750 127 E HN 0.485 nan 8.360 nan 0.000 0.452 128 F N 1.808 121.540 119.950 -0.364 0.000 2.095 128 F HA -0.222 4.306 4.527 0.002 0.000 0.298 128 F C 2.063 177.664 175.800 -0.332 0.000 1.104 128 F CA 1.137 58.915 58.000 -0.371 0.000 1.232 128 F CB -0.505 38.146 39.000 -0.581 0.000 0.987 128 F HN -0.224 nan 8.300 nan 0.000 0.475 129 V N 0.655 120.191 119.914 -0.629 0.000 2.392 129 V HA -0.299 3.823 4.120 0.002 0.000 0.249 129 V C 2.281 178.172 176.094 -0.339 0.000 1.059 129 V CA 2.289 64.253 62.300 -0.560 0.000 1.051 129 V CB -0.885 30.778 31.823 -0.266 0.000 0.658 129 V HN 0.369 nan 8.190 nan 0.000 0.455 130 E N -0.074 120.001 120.200 -0.207 0.000 2.047 130 E HA -0.195 4.157 4.350 0.002 0.000 0.191 130 E C 2.370 178.892 176.600 -0.130 0.000 0.987 130 E CA 1.082 57.413 56.400 -0.115 0.000 0.799 130 E CB -0.191 29.486 29.700 -0.038 0.000 0.752 130 E HN 0.492 nan 8.360 nan 0.000 0.449 131 K N 0.592 120.904 120.400 -0.147 0.000 2.074 131 K HA -0.174 4.148 4.320 0.002 0.000 0.209 131 K C 2.235 178.755 176.600 -0.133 0.000 1.048 131 K CA 1.040 57.266 56.287 -0.103 0.000 0.926 131 K CB -0.239 32.230 32.500 -0.051 0.000 0.713 131 K HN 0.144 nan 8.250 nan 0.000 0.444 132 L N 0.759 121.826 121.223 -0.259 0.000 1.970 132 L HA -0.246 4.095 4.340 0.002 0.000 0.212 132 L C 2.826 179.608 176.870 -0.148 0.000 1.071 132 L CA 1.243 55.938 54.840 -0.241 0.000 0.751 132 L CB -0.634 41.174 42.059 -0.417 0.000 0.889 132 L HN 0.244 nan 8.230 nan 0.000 0.432 133 Q N 0.278 119.987 119.800 -0.150 0.000 2.077 133 Q HA -0.286 4.055 4.340 0.002 0.000 0.206 133 Q C 1.829 177.793 176.000 -0.061 0.000 0.989 133 Q CA 2.294 58.043 55.803 -0.091 0.000 0.853 133 Q CB -0.448 28.242 28.738 -0.080 0.000 0.907 133 Q HN 0.458 nan 8.270 nan 0.000 0.418 134 D N -0.197 120.167 120.400 -0.060 0.000 2.116 134 D HA -0.155 4.486 4.640 0.002 0.000 0.193 134 D C 2.009 178.294 176.300 -0.025 0.000 0.998 134 D CA 1.416 55.394 54.000 -0.036 0.000 0.836 134 D CB -0.334 40.447 40.800 -0.032 0.000 0.951 134 D HN 0.347 nan 8.370 nan 0.000 0.449 135 I N -0.094 120.459 120.570 -0.028 0.000 2.252 135 I HA -0.238 3.933 4.170 0.002 0.000 0.245 135 I C 2.576 178.688 176.117 -0.008 0.000 1.102 135 I CA 0.897 62.191 61.300 -0.010 0.000 1.385 135 I CB -0.378 37.622 38.000 -0.000 0.000 1.064 135 I HN 0.132 nan 8.210 nan 0.000 0.414 136 Q N 0.651 120.439 119.800 -0.020 0.000 2.050 136 Q HA -0.268 4.073 4.340 0.002 0.000 0.202 136 Q C 2.236 178.231 176.000 -0.009 0.000 0.980 136 Q CA 1.842 57.637 55.803 -0.014 0.000 0.840 136 Q CB -0.199 28.525 28.738 -0.025 0.000 0.898 136 Q HN 0.634 nan 8.270 nan 0.000 0.424 137 Q N 0.845 120.637 119.800 -0.013 0.000 2.369 137 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 137 Q C 1.450 177.448 176.000 -0.003 0.000 0.963 137 Q CA 1.133 56.931 55.803 -0.008 0.000 0.894 137 Q CB -0.065 28.666 28.738 -0.011 0.000 0.965 137 Q HN 0.283 nan 8.270 nan 0.000 0.475 138 R N -0.439 120.060 120.500 -0.002 0.000 2.432 138 R HA 0.319 4.661 4.340 0.002 0.000 0.260 138 R C 0.879 177.182 176.300 0.006 0.000 0.935 138 R CA 0.381 56.483 56.100 0.002 0.000 1.080 138 R CB 0.092 30.393 30.300 0.002 0.000 1.155 138 R HN 0.223 nan 8.270 nan 0.000 0.531 139 G N 0.637 109.441 108.800 0.007 0.000 2.187 139 G HA2 -0.324 3.637 3.960 0.002 0.000 0.261 139 G HA3 -0.324 3.637 3.960 0.002 0.000 0.261 139 G C 0.508 175.418 174.900 0.017 0.000 1.000 139 G CA 0.186 45.293 45.100 0.012 0.000 0.718 139 G HN 0.709 nan 8.290 nan 0.000 0.519 140 G N -1.074 107.737 108.800 0.017 0.000 2.720 140 G HA2 0.388 4.350 3.960 0.002 0.000 0.237 140 G HA3 0.388 4.350 3.960 0.002 0.000 0.237 140 G C 0.695 175.615 174.900 0.034 0.000 1.239 140 G CA 0.294 45.408 45.100 0.024 0.000 0.847 140 G HN 0.229 nan 8.290 nan 0.000 0.593 141 E N -0.502 119.722 120.200 0.040 0.000 2.489 141 E HA 0.033 4.384 4.350 0.002 0.000 0.204 141 E C 1.045 177.685 176.600 0.067 0.000 1.006 141 E CA -0.143 56.288 56.400 0.052 0.000 0.936 141 E CB 0.241 29.969 29.700 0.046 0.000 1.002 141 E HN 0.759 nan 8.360 nan 0.000 0.488 142 E N 1.403 121.641 120.200 0.063 0.000 2.459 142 E HA -0.025 4.326 4.350 0.002 0.000 0.264 142 E C -0.323 176.352 176.600 0.126 0.000 1.055 142 E CA 0.461 56.911 56.400 0.083 0.000 0.957 142 E CB 0.588 30.332 29.700 0.073 0.000 0.952 142 E HN -0.083 nan 8.360 nan 0.000 0.448 143 R N 2.744 123.359 120.500 0.192 0.000 2.744 143 R HA 0.528 4.870 4.340 0.002 0.000 0.279 143 R C -0.954 175.613 176.300 0.446 0.000 0.977 143 R CA -0.787 55.496 56.100 0.306 0.000 0.906 143 R CB 1.340 31.890 30.300 0.418 0.000 1.197 143 R HN 0.428 nan 8.270 nan 0.000 0.463 144 L N 1.664 123.098 121.223 0.352 0.000 2.354 144 L HA 0.564 4.906 4.340 0.002 0.000 0.264 144 L C -1.372 175.592 176.870 0.157 0.000 1.008 144 L CA -1.089 53.961 54.840 0.349 0.000 0.819 144 L CB 1.681 43.940 42.059 0.334 0.000 1.339 144 L HN 0.495 nan 8.230 nan 0.000 0.420 145 Y N 2.781 123.053 120.300 -0.047 0.000 2.317 145 Y HA 0.399 4.950 4.550 0.002 0.000 0.325 145 Y C -0.968 174.869 175.900 -0.106 0.000 1.066 145 Y CA -1.070 56.872 58.100 -0.263 0.000 1.203 145 Y CB 1.740 39.691 38.460 -0.848 0.000 1.127 145 Y HN 0.430 nan 8.280 nan 0.000 0.451 146 L N 6.127 127.400 121.223 0.084 0.000 2.331 146 L HA 0.441 4.782 4.340 0.002 0.000 0.278 146 L C -0.900 175.976 176.870 0.010 0.000 1.106 146 L CA 0.227 54.959 54.840 -0.180 0.000 0.824 146 L CB 0.430 42.040 42.059 -0.748 0.000 1.142 146 L HN 0.690 nan 8.230 nan 0.000 0.443 147 Q N 5.214 125.025 119.800 0.019 0.000 2.589 147 Q HA 0.321 4.663 4.340 0.002 0.000 0.245 147 Q C -1.528 174.486 176.000 0.023 0.000 0.931 147 Q CA -0.524 55.270 55.803 -0.015 0.000 0.730 147 Q CB 1.927 30.615 28.738 -0.082 0.000 1.315 147 Q HN 0.509 nan 8.270 nan 0.000 0.469 148 Q N 1.274 121.085 119.800 0.019 0.000 2.285 148 Q HA 0.323 4.665 4.340 0.002 0.000 0.269 148 Q C -1.031 174.943 176.000 -0.043 0.000 1.030 148 Q CA -0.290 55.512 55.803 -0.002 0.000 0.788 148 Q CB 2.326 31.118 28.738 0.091 0.000 1.266 148 Q HN 0.440 nan 8.270 nan 0.000 0.438 149 T N 3.510 118.003 114.554 -0.101 0.000 2.930 149 T HA 0.304 4.655 4.350 0.002 0.000 0.306 149 T C -0.144 174.498 174.700 -0.098 0.000 1.045 149 T CA -0.252 61.781 62.100 -0.111 0.000 1.134 149 T CB 0.101 68.894 68.868 -0.125 0.000 0.961 149 T HN 0.605 nan 8.240 nan 0.000 0.545 150 L N 6.120 127.313 121.223 -0.051 0.000 2.342 150 L HA 0.301 4.643 4.340 0.002 0.000 0.285 150 L C 0.703 177.496 176.870 -0.128 0.000 1.095 150 L CA -0.712 54.104 54.840 -0.040 0.000 0.843 150 L CB -0.089 42.031 42.059 0.102 0.000 1.201 150 L HN 0.780 nan 8.230 nan 0.000 0.445 151 N N 0.542 119.140 118.700 -0.169 0.000 3.040 151 N HA 0.211 4.952 4.740 0.002 0.000 0.339 151 N C 0.287 175.683 175.510 -0.189 0.000 1.387 151 N CA -0.653 52.290 53.050 -0.177 0.000 0.745 151 N CB 0.366 38.748 38.487 -0.174 0.000 1.237 151 N HN 0.146 nan 8.380 nan 0.000 0.565 152 D N -1.203 119.100 120.400 -0.161 0.000 2.194 152 D HA -0.070 4.571 4.640 0.002 0.000 0.204 152 D C 1.103 177.326 176.300 -0.129 0.000 0.964 152 D CA 1.521 55.434 54.000 -0.144 0.000 0.846 152 D CB -0.671 40.060 40.800 -0.115 0.000 0.962 152 D HN 0.761 nan 8.370 nan 0.000 0.490 153 T N -0.679 113.797 114.554 -0.130 0.000 3.308 153 T HA 0.038 4.389 4.350 0.002 0.000 0.255 153 T C 0.825 175.475 174.700 -0.084 0.000 1.162 153 T CA -0.271 61.767 62.100 -0.102 0.000 1.031 153 T CB -1.018 67.786 68.868 -0.106 0.000 0.973 153 T HN -0.038 nan 8.240 nan 0.000 0.544 154 V N -0.613 119.239 119.914 -0.103 0.000 2.649 154 V HA 0.803 4.924 4.120 0.002 0.000 0.292 154 V C 1.037 177.078 176.094 -0.089 0.000 1.055 154 V CA -1.008 61.239 62.300 -0.088 0.000 1.023 154 V CB 0.353 32.114 31.823 -0.104 0.000 0.992 154 V HN 0.346 nan 8.190 nan 0.000 0.480 155 G N 4.088 112.833 108.800 -0.093 0.000 2.750 155 G HA2 0.159 4.121 3.960 0.002 0.000 0.250 155 G HA3 0.159 4.121 3.960 0.002 0.000 0.250 155 G C 0.705 175.560 174.900 -0.074 0.000 1.230 155 G CA -0.163 44.882 45.100 -0.091 0.000 0.883 155 G HN 0.945 nan 8.290 nan 0.000 0.573 156 R N -0.318 120.146 120.500 -0.060 0.000 2.115 156 R HA 0.008 4.350 4.340 0.002 0.000 0.226 156 R C 2.199 178.497 176.300 -0.004 0.000 1.100 156 R CA 0.716 56.797 56.100 -0.032 0.000 0.980 156 R CB -0.120 30.165 30.300 -0.026 0.000 0.875 156 R HN 0.268 nan 8.270 nan 0.000 0.445 157 K N 0.908 121.295 120.400 -0.021 0.000 2.057 157 K HA -0.012 4.310 4.320 0.002 0.000 0.206 157 K C 2.064 178.735 176.600 0.118 0.000 1.050 157 K CA 0.889 57.198 56.287 0.038 0.000 0.935 157 K CB -0.113 32.364 32.500 -0.040 0.000 0.715 157 K HN 0.133 nan 8.250 nan 0.000 0.439 158 I N 1.155 121.748 120.570 0.038 0.000 2.286 158 I HA -0.192 3.979 4.170 0.002 0.000 0.248 158 I C 2.334 178.554 176.117 0.171 0.000 1.115 158 I CA 0.976 62.336 61.300 0.100 0.000 1.392 158 I CB -1.184 36.764 38.000 -0.088 0.000 1.065 158 I HN -0.180 nan 8.210 nan 0.000 0.418 159 V N 0.022 119.978 119.914 0.069 0.000 2.427 159 V HA -0.246 3.875 4.120 0.002 0.000 0.248 159 V C 2.647 178.817 176.094 0.126 0.000 1.051 159 V CA 1.161 63.495 62.300 0.057 0.000 1.048 159 V CB -0.581 31.227 31.823 -0.025 0.000 0.666 159 V HN 0.297 nan 8.190 nan 0.000 0.456 160 M N 0.085 119.758 119.600 0.121 0.000 2.065 160 M HA -0.179 4.303 4.480 0.002 0.000 0.259 160 M C 2.107 178.503 176.300 0.159 0.000 1.069 160 M CA 1.909 57.288 55.300 0.132 0.000 1.110 160 M CB -1.249 31.426 32.600 0.125 0.000 1.328 160 M HN 0.376 nan 8.290 nan 0.000 0.405 161 D N -0.223 120.305 120.400 0.214 0.000 2.106 161 D HA -0.206 4.435 4.640 0.002 0.000 0.191 161 D C 1.852 178.105 176.300 -0.078 0.000 0.997 161 D CA 1.243 55.366 54.000 0.205 0.000 0.834 161 D CB -0.684 40.411 40.800 0.491 0.000 0.956 161 D HN 0.285 nan 8.370 nan 0.000 0.448 162 F N 1.004 120.768 119.950 -0.311 0.000 2.120 162 F HA -0.177 4.351 4.527 0.003 0.000 0.300 162 F C 2.324 177.945 175.800 -0.298 0.000 1.095 162 F CA 1.162 58.697 58.000 -0.775 0.000 1.249 162 F CB -0.136 38.709 39.000 -0.258 0.000 0.995 162 F HN -0.078 nan 8.300 nan 0.000 0.480 163 L N -0.918 120.442 121.223 0.229 0.000 2.141 163 L HA -0.136 4.205 4.340 0.002 0.000 0.209 163 L C 2.569 179.639 176.870 0.333 0.000 1.094 163 L CA 1.103 56.139 54.840 0.326 0.000 0.763 163 L CB -1.333 40.847 42.059 0.201 0.000 0.908 163 L HN 0.263 nan 8.230 nan 0.000 0.437 164 G N -0.566 108.358 108.800 0.207 0.000 2.679 164 G HA2 -0.132 3.829 3.960 0.002 0.000 0.212 164 G HA3 -0.132 3.829 3.960 0.002 0.000 0.212 164 G C 0.585 175.659 174.900 0.289 0.000 1.137 164 G CA -0.284 44.956 45.100 0.233 0.000 0.787 164 G HN 0.011 nan 8.290 nan 0.000 0.534 165 F N 0.497 120.434 119.950 -0.021 0.000 2.539 165 F HA 0.144 4.672 4.527 0.001 0.000 0.340 165 F C 0.989 176.512 175.800 -0.462 0.000 1.185 165 F CA -1.418 56.336 58.000 -0.410 0.000 1.333 165 F CB 0.278 38.750 39.000 -0.879 0.000 1.152 165 F HN -0.011 nan 8.300 nan 0.000 0.602 166 N N 2.117 120.645 118.700 -0.286 0.000 3.178 166 N HA -0.032 4.709 4.740 0.002 0.000 0.300 166 N C 0.719 176.162 175.510 -0.113 0.000 1.242 166 N CA -0.018 52.941 53.050 -0.153 0.000 1.192 166 N CB -0.420 37.978 38.487 -0.147 0.000 1.463 166 N HN 0.491 nan 8.380 nan 0.000 0.539 167 W N 0.845 122.246 121.300 0.168 0.000 2.402 167 W HA -0.097 4.565 4.660 0.003 0.000 0.286 167 W C 2.132 178.708 176.519 0.096 0.000 1.221 167 W CA 0.227 57.668 57.345 0.161 0.000 1.257 167 W CB -0.232 29.336 29.460 0.179 0.000 1.120 167 W HN 0.415 nan 8.180 nan 0.000 0.551 168 N N -0.197 118.666 118.700 0.271 0.000 2.104 168 N HA -0.276 4.466 4.740 0.002 0.000 0.190 168 N C 1.448 177.014 175.510 0.094 0.000 1.024 168 N CA 2.076 55.221 53.050 0.158 0.000 0.853 168 N CB -0.743 37.818 38.487 0.123 0.000 1.008 168 N HN 0.260 nan 8.380 nan 0.000 0.424 169 W N 0.553 121.803 121.300 -0.085 0.000 2.407 169 W HA 0.115 4.778 4.660 0.004 0.000 0.305 169 W C 2.155 178.548 176.519 -0.212 0.000 1.196 169 W CA 0.968 58.209 57.345 -0.173 0.000 1.311 169 W CB -0.561 28.751 29.460 -0.247 0.000 1.135 169 W HN 0.127 nan 8.180 nan 0.000 0.514 170 I N 1.170 121.594 120.570 -0.243 0.000 2.353 170 I HA -0.316 3.856 4.170 0.002 0.000 0.248 170 I C 1.732 177.665 176.117 -0.306 0.000 1.119 170 I CA 1.514 62.523 61.300 -0.485 0.000 1.417 170 I CB -0.433 37.473 38.000 -0.156 0.000 1.078 170 I HN -0.034 nan 8.210 nan 0.000 0.421 171 N N 1.179 119.856 118.700 -0.038 0.000 2.205 171 N HA -0.199 4.543 4.740 0.002 0.000 0.186 171 N C 1.626 177.032 175.510 -0.173 0.000 1.015 171 N CA 1.157 54.205 53.050 -0.003 0.000 0.862 171 N CB -0.219 38.338 38.487 0.116 0.000 0.986 171 N HN 0.392 nan 8.380 nan 0.000 0.429 172 K N 0.241 120.476 120.400 -0.276 0.000 2.155 172 K HA 0.018 4.340 4.320 0.002 0.000 0.203 172 K C 1.806 178.114 176.600 -0.487 0.000 1.052 172 K CA 0.606 56.697 56.287 -0.327 0.000 0.948 172 K CB 0.140 32.459 32.500 -0.302 0.000 0.728 172 K HN 0.157 nan 8.250 nan 0.000 0.448 173 Q N 0.849 120.221 119.800 -0.712 0.000 2.016 173 Q HA -0.207 4.135 4.340 0.002 0.000 0.200 173 Q C 2.112 177.594 176.000 -0.864 0.000 0.978 173 Q CA 1.382 56.681 55.803 -0.839 0.000 0.833 173 Q CB -0.310 27.809 28.738 -1.031 0.000 0.895 173 Q HN 0.394 nan 8.270 nan 0.000 0.427 174 Q N -0.204 119.171 119.800 -0.708 0.000 2.096 174 Q HA -0.201 4.141 4.340 0.002 0.000 0.208 174 Q C 1.900 177.639 176.000 -0.434 0.000 0.993 174 Q CA 1.980 57.443 55.803 -0.566 0.000 0.862 174 Q CB -0.395 28.161 28.738 -0.303 0.000 0.915 174 Q HN 0.449 nan 8.270 nan 0.000 0.416 175 G N 0.620 109.223 108.800 -0.329 0.000 2.433 175 G HA2 -0.254 3.707 3.960 0.002 0.000 0.216 175 G HA3 -0.254 3.707 3.960 0.002 0.000 0.216 175 G C 1.297 176.029 174.900 -0.280 0.000 1.186 175 G CA 0.941 45.901 45.100 -0.234 0.000 0.779 175 G HN 0.329 nan 8.290 nan 0.000 0.543 176 K N -0.021 120.168 120.400 -0.351 0.000 2.152 176 K HA -0.062 4.260 4.320 0.002 0.000 0.206 176 K C 2.322 178.703 176.600 -0.364 0.000 1.048 176 K CA 0.930 57.023 56.287 -0.324 0.000 0.933 176 K CB -0.022 32.272 32.500 -0.345 0.000 0.721 176 K HN 0.074 nan 8.250 nan 0.000 0.447 177 R N -0.526 119.617 120.500 -0.594 0.000 2.317 177 R HA 0.100 4.441 4.340 0.002 0.000 0.208 177 R C 1.124 177.219 176.300 -0.342 0.000 0.914 177 R CA 0.677 56.394 56.100 -0.638 0.000 1.060 177 R CB -0.059 29.367 30.300 -1.455 0.000 1.015 177 R HN 0.412 nan 8.270 nan 0.000 0.498 178 G N 0.877 109.533 108.800 -0.239 0.000 2.166 178 G HA2 -0.239 3.722 3.960 0.002 0.000 0.260 178 G HA3 -0.239 3.722 3.960 0.002 0.000 0.260 178 G C -0.115 174.860 174.900 0.125 0.000 0.986 178 G CA 0.281 45.358 45.100 -0.039 0.000 0.683 178 G HN 0.184 nan 8.290 nan 0.000 0.527 179 W N 0.379 121.645 121.300 -0.056 0.000 2.160 179 W HA 0.507 5.168 4.660 0.002 0.000 0.352 179 W C 1.293 177.831 176.519 0.032 0.000 1.288 179 W CA -0.189 57.143 57.345 -0.023 0.000 1.279 179 W CB -0.342 29.077 29.460 -0.069 0.000 1.181 179 W HN 0.354 nan 8.180 nan 0.000 0.593 180 G N 0.676 109.660 108.800 0.307 0.000 2.485 180 G HA2 0.343 4.304 3.960 0.002 0.000 0.260 180 G HA3 0.343 4.304 3.960 0.002 0.000 0.260 180 G C -0.349 174.745 174.900 0.323 0.000 1.459 180 G CA -0.692 44.546 45.100 0.229 0.000 1.060 180 G HN 0.516 nan 8.290 nan 0.000 0.546 181 Q N -1.310 118.639 119.800 0.248 0.000 2.417 181 Q HA 0.393 4.734 4.340 0.002 0.000 0.241 181 Q C -0.184 175.996 176.000 0.301 0.000 1.008 181 Q CA -0.818 55.147 55.803 0.270 0.000 0.901 181 Q CB 1.037 29.865 28.738 0.151 0.000 1.259 181 Q HN 0.347 nan 8.270 nan 0.000 0.489 182 L N 2.535 123.901 121.223 0.238 0.000 2.562 182 L HA 0.004 4.346 4.340 0.002 0.000 0.271 182 L C 1.100 177.947 176.870 -0.038 0.000 1.167 182 L CA 1.225 55.969 54.840 -0.160 0.000 0.917 182 L CB 0.717 42.756 42.059 -0.033 0.000 1.187 182 L HN 1.008 nan 8.230 nan 0.000 0.482 183 T N 0.629 115.159 114.554 -0.041 0.000 3.009 183 T HA 0.221 4.573 4.350 0.002 0.000 0.258 183 T C 0.555 175.274 174.700 0.032 0.000 1.063 183 T CA 0.652 62.776 62.100 0.039 0.000 1.139 183 T CB -0.087 68.837 68.868 0.094 0.000 0.890 183 T HN 0.875 nan 8.240 nan 0.000 0.471 184 S N -0.570 115.139 115.700 0.015 0.000 2.645 184 S HA 0.474 4.945 4.470 0.002 0.000 0.268 184 S C -2.154 172.396 174.600 -0.084 0.000 1.110 184 S CA -1.299 56.884 58.200 -0.028 0.000 0.823 184 S CB 0.674 63.835 63.200 -0.065 0.000 1.091 184 S HN 0.388 nan 8.310 nan 0.000 0.466 185 N N 0.051 118.689 118.700 -0.103 0.000 2.448 185 N HA 0.643 5.384 4.740 0.002 0.000 0.279 185 N C -1.642 173.769 175.510 -0.164 0.000 1.025 185 N CA -0.464 52.480 53.050 -0.176 0.000 0.898 185 N CB 1.714 40.169 38.487 -0.053 0.000 1.303 185 N HN 0.620 nan 8.380 nan 0.000 0.495 186 L N 2.534 123.602 121.223 -0.259 0.000 2.309 186 L HA 0.597 4.938 4.340 0.002 0.000 0.282 186 L C -1.279 175.532 176.870 -0.098 0.000 1.036 186 L CA -0.796 53.912 54.840 -0.220 0.000 0.806 186 L CB 1.106 42.937 42.059 -0.380 0.000 1.220 186 L HN 0.494 nan 8.230 nan 0.000 0.429 187 L N 5.857 127.079 121.223 -0.002 0.000 2.272 187 L HA 0.601 4.943 4.340 0.002 0.000 0.289 187 L C -1.469 175.446 176.870 0.074 0.000 1.032 187 L CA 0.038 54.934 54.840 0.093 0.000 0.810 187 L CB 1.008 43.187 42.059 0.199 0.000 1.205 187 L HN 0.561 nan 8.230 nan 0.000 0.422 188 L N 6.843 128.118 121.223 0.087 0.000 2.325 188 L HA 0.584 4.926 4.340 0.002 0.000 0.281 188 L C -0.758 176.251 176.870 0.232 0.000 1.004 188 L CA -0.164 54.765 54.840 0.148 0.000 0.823 188 L CB 1.652 43.790 42.059 0.131 0.000 1.236 188 L HN 0.534 nan 8.230 nan 0.000 0.415 189 I N 2.613 123.347 120.570 0.273 0.000 2.468 189 I HA 0.624 4.795 4.170 0.002 0.000 0.285 189 I C 0.122 176.318 176.117 0.132 0.000 1.039 189 I CA -0.345 61.083 61.300 0.214 0.000 1.074 189 I CB 1.943 40.096 38.000 0.256 0.000 1.228 189 I HN 0.655 nan 8.210 nan 0.000 0.436 190 G N 5.775 114.503 108.800 -0.120 0.000 2.533 190 G HA2 0.757 4.719 3.960 0.002 0.000 0.304 190 G HA3 0.757 4.719 3.960 0.002 0.000 0.304 190 G C -0.865 173.883 174.900 -0.254 0.000 1.263 190 G CA -0.825 43.940 45.100 -0.558 0.000 0.964 190 G HN 0.372 nan 8.290 nan 0.000 0.479 191 M N 1.221 120.679 119.600 -0.237 0.000 2.274 191 M HA 0.233 4.715 4.480 0.002 0.000 0.344 191 M C 0.613 176.869 176.300 -0.073 0.000 1.161 191 M CA -0.447 54.801 55.300 -0.086 0.000 1.126 191 M CB 1.120 33.710 32.600 -0.016 0.000 1.522 191 M HN 0.715 nan 8.290 nan 0.000 0.461 192 E N 0.743 120.934 120.200 -0.015 0.000 2.604 192 E HA 0.072 4.424 4.350 0.002 0.000 0.267 192 E C 0.937 177.555 176.600 0.030 0.000 0.970 192 E CA 0.384 56.792 56.400 0.014 0.000 0.956 192 E CB -0.165 29.554 29.700 0.032 0.000 0.939 192 E HN 0.930 nan 8.360 nan 0.000 0.465 193 G N 2.488 111.315 108.800 0.045 0.000 2.234 193 G HA2 -0.317 3.645 3.960 0.002 0.000 0.260 193 G HA3 -0.317 3.645 3.960 0.002 0.000 0.260 193 G C 0.058 175.040 174.900 0.136 0.000 0.987 193 G CA 0.207 45.352 45.100 0.074 0.000 0.625 193 G HN 0.599 nan 8.290 nan 0.000 0.532 194 N N 0.123 118.877 118.700 0.090 0.000 2.454 194 N HA 0.420 5.162 4.740 0.002 0.000 0.254 194 N C -0.028 175.598 175.510 0.194 0.000 1.228 194 N CA 0.475 53.604 53.050 0.132 0.000 0.900 194 N CB 1.387 39.726 38.487 -0.247 0.000 1.089 194 N HN 0.286 nan 8.380 nan 0.000 0.449 195 V N 1.420 121.539 119.914 0.341 0.000 2.638 195 V HA 0.327 4.449 4.120 0.002 0.000 0.306 195 V C -0.198 176.031 176.094 0.226 0.000 1.052 195 V CA -0.746 61.699 62.300 0.241 0.000 0.885 195 V CB 2.162 34.173 31.823 0.312 0.000 0.999 195 V HN 0.586 nan 8.190 nan 0.000 0.424 196 T N 6.994 121.580 114.554 0.053 0.000 2.753 196 T HA 0.394 4.746 4.350 0.002 0.000 0.297 196 T C -2.585 171.977 174.700 -0.230 0.000 0.981 196 T CA -1.155 60.937 62.100 -0.014 0.000 0.956 196 T CB 1.370 70.211 68.868 -0.045 0.000 0.936 196 T HN 0.389 nan 8.240 nan 0.000 0.463 197 P HA 0.188 nan 4.420 nan 0.000 0.268 197 P C -0.336 176.818 177.300 -0.243 0.000 1.208 197 P CA -0.403 62.578 63.100 -0.197 0.000 0.777 197 P CB 0.363 32.030 31.700 -0.055 0.000 0.875 198 A N 2.986 125.641 122.820 -0.274 0.000 2.565 198 A HA 0.230 4.552 4.320 0.002 0.000 0.237 198 A C 0.466 178.141 177.584 0.152 0.000 1.053 198 A CA 0.713 52.705 52.037 -0.075 0.000 0.755 198 A CB -0.897 18.072 19.000 -0.052 0.000 0.980 198 A HN 0.863 nan 8.150 nan 0.000 0.506 199 H N -0.305 118.813 119.070 0.080 0.000 2.918 199 H HA 0.661 5.219 4.556 0.002 0.000 0.303 199 H C -1.382 173.706 175.328 -0.400 0.000 1.380 199 H CA -0.797 55.197 56.048 -0.090 0.000 1.134 199 H CB 1.064 30.701 29.762 -0.208 0.000 1.842 199 H HN 0.857 nan 8.280 nan 0.000 0.533 200 Y N -0.195 119.835 120.300 -0.450 0.000 2.570 200 Y HA 0.631 5.183 4.550 0.002 0.000 0.345 200 Y C -1.576 174.037 175.900 -0.478 0.000 1.014 200 Y CA -1.091 56.713 58.100 -0.493 0.000 1.063 200 Y CB 1.923 39.919 38.460 -0.774 0.000 1.272 200 Y HN 0.562 nan 8.280 nan 0.000 0.477 201 D N 1.348 121.634 120.400 -0.189 0.000 2.457 201 D HA 0.189 4.830 4.640 0.002 0.000 0.240 201 D C -0.818 175.151 176.300 -0.551 0.000 1.041 201 D CA -0.583 53.125 54.000 -0.485 0.000 0.861 201 D CB 2.170 42.594 40.800 -0.627 0.000 1.394 201 D HN 0.800 nan 8.370 nan 0.000 0.473 202 E N 0.917 120.735 120.200 -0.636 0.000 2.351 202 E HA 0.067 4.418 4.350 0.002 0.000 0.236 202 E C -0.147 176.054 176.600 -0.665 0.000 1.341 202 E CA -0.073 55.898 56.400 -0.715 0.000 1.579 202 E CB 0.417 29.829 29.700 -0.480 0.000 1.393 202 E HN 0.191 nan 8.360 nan 0.000 0.438 203 Q N 0.658 119.980 119.800 -0.798 0.000 2.421 203 Q HA 0.265 4.607 4.340 0.002 0.000 0.280 203 Q C -0.379 175.188 176.000 -0.721 0.000 1.085 203 Q CA -0.790 54.544 55.803 -0.783 0.000 0.807 203 Q CB 2.067 30.102 28.738 -1.172 0.000 1.405 203 Q HN 0.150 nan 8.270 nan 0.000 0.419 204 Q N 1.614 121.012 119.800 -0.671 0.000 2.293 204 Q HA 0.310 4.651 4.340 0.002 0.000 0.251 204 Q C -0.462 175.272 176.000 -0.444 0.000 0.930 204 Q CA 0.010 55.366 55.803 -0.745 0.000 0.893 204 Q CB 0.789 28.573 28.738 -1.590 0.000 1.215 204 Q HN 0.404 nan 8.270 nan 0.000 0.425 205 N N 2.139 120.662 118.700 -0.295 0.000 2.480 205 N HA 0.288 5.029 4.740 0.002 0.000 0.289 205 N C -1.934 173.638 175.510 0.103 0.000 1.073 205 N CA -0.387 52.695 53.050 0.052 0.000 0.885 205 N CB 0.682 39.220 38.487 0.084 0.000 1.421 205 N HN 0.226 nan 8.380 nan 0.000 0.503 206 F N 3.334 123.596 119.950 0.520 0.000 2.391 206 F HA 0.398 4.927 4.527 0.003 0.000 0.359 206 F C -0.105 175.966 175.800 0.452 0.000 1.122 206 F CA -0.841 57.424 58.000 0.441 0.000 1.120 206 F CB 0.529 39.718 39.000 0.315 0.000 1.142 206 F HN 0.343 nan 8.300 nan 0.000 0.483 207 F N 4.282 124.460 119.950 0.379 0.000 2.308 207 F HA 0.710 5.239 4.527 0.002 0.000 0.370 207 F C -0.308 175.592 175.800 0.167 0.000 1.100 207 F CA -0.924 57.223 58.000 0.246 0.000 1.108 207 F CB 0.352 39.435 39.000 0.139 0.000 1.293 207 F HN 0.476 nan 8.300 nan 0.000 0.478 208 A N 5.602 128.390 122.820 -0.054 0.000 2.260 208 A HA 0.458 4.780 4.320 0.002 0.000 0.312 208 A C -0.396 177.016 177.584 -0.287 0.000 1.321 208 A CA -0.576 51.382 52.037 -0.132 0.000 0.928 208 A CB 0.417 19.348 19.000 -0.115 0.000 1.158 208 A HN 0.729 nan 8.150 nan 0.000 0.542 209 Q N 2.112 121.796 119.800 -0.194 0.000 2.293 209 Q HA 0.594 4.936 4.340 0.002 0.000 0.251 209 Q C -0.088 175.790 176.000 -0.203 0.000 0.930 209 Q CA 0.297 55.988 55.803 -0.186 0.000 0.893 209 Q CB 0.797 29.505 28.738 -0.050 0.000 1.215 209 Q HN 0.690 nan 8.270 nan 0.000 0.425 210 I N 1.290 121.746 120.570 -0.190 0.000 3.746 210 I HA 0.262 4.433 4.170 0.002 0.000 0.262 210 I C 0.159 176.186 176.117 -0.150 0.000 1.153 210 I CA -0.184 60.998 61.300 -0.197 0.000 1.395 210 I CB 0.467 38.354 38.000 -0.188 0.000 1.589 210 I HN 0.420 nan 8.210 nan 0.000 0.441 211 K N 1.003 121.348 120.400 -0.092 0.000 2.316 211 K HA 0.540 4.862 4.320 0.002 0.000 0.251 211 K C -0.255 176.291 176.600 -0.091 0.000 0.934 211 K CA 0.198 56.444 56.287 -0.069 0.000 0.802 211 K CB 1.922 34.434 32.500 0.018 0.000 1.171 211 K HN 0.282 nan 8.250 nan 0.000 0.426 212 G N 1.663 110.387 108.800 -0.125 0.000 2.750 212 G HA2 -0.271 3.690 3.960 0.002 0.000 0.228 212 G HA3 -0.271 3.690 3.960 0.002 0.000 0.228 212 G C -1.602 173.124 174.900 -0.289 0.000 1.367 212 G CA -0.468 44.586 45.100 -0.077 0.000 0.871 212 G HN 0.501 nan 8.290 nan 0.000 0.560 213 Y N 0.262 120.583 120.300 0.036 0.000 2.409 213 Y HA 0.678 5.228 4.550 0.001 0.000 0.343 213 Y C 0.707 176.599 175.900 -0.012 0.000 0.973 213 Y CA -0.653 57.449 58.100 0.003 0.000 1.064 213 Y CB 2.363 40.797 38.460 -0.044 0.000 1.207 213 Y HN 0.526 nan 8.280 nan 0.000 0.452 214 K N 2.646 123.125 120.400 0.132 0.000 2.345 214 K HA 0.435 4.756 4.320 0.002 0.000 0.255 214 K C -0.777 175.853 176.600 0.050 0.000 0.934 214 K CA -1.079 55.279 56.287 0.117 0.000 0.801 214 K CB 2.265 34.897 32.500 0.221 0.000 1.137 214 K HN 0.562 nan 8.250 nan 0.000 0.424 215 R N 3.031 123.544 120.500 0.022 0.000 2.202 215 R HA 0.253 4.595 4.340 0.002 0.000 0.334 215 R C -1.219 175.134 176.300 0.089 0.000 1.036 215 R CA -0.343 55.762 56.100 0.009 0.000 0.878 215 R CB 0.283 30.591 30.300 0.014 0.000 1.067 215 R HN 0.643 nan 8.270 nan 0.000 0.457 216 C N 6.923 126.253 119.300 0.050 0.000 2.281 216 C HA 0.485 4.946 4.460 0.002 0.000 0.323 216 C C 0.061 175.100 174.990 0.083 0.000 1.270 216 C CA -0.836 58.203 59.018 0.034 0.000 1.559 216 C CB -0.056 27.615 27.740 -0.114 0.000 2.239 216 C HN 0.733 nan 8.230 nan 0.000 0.488 217 I N 4.594 125.252 120.570 0.148 0.000 2.355 217 I HA 0.387 4.558 4.170 0.002 0.000 0.288 217 I C -0.575 175.490 176.117 -0.085 0.000 0.999 217 I CA -0.189 61.136 61.300 0.041 0.000 1.163 217 I CB 0.763 38.819 38.000 0.093 0.000 1.316 217 I HN 0.327 nan 8.210 nan 0.000 0.454 218 L N 6.885 128.031 121.223 -0.128 0.000 2.334 218 L HA 0.599 4.940 4.340 0.002 0.000 0.272 218 L C -0.774 175.961 176.870 -0.224 0.000 1.020 218 L CA -0.241 54.614 54.840 0.025 0.000 0.812 218 L CB 1.104 43.322 42.059 0.264 0.000 1.264 218 L HN 0.267 nan 8.230 nan 0.000 0.439 219 F N 1.524 121.739 119.950 0.443 0.000 2.529 219 F HA 0.572 5.100 4.527 0.003 0.000 0.320 219 F C -2.151 173.637 175.800 -0.019 0.000 1.118 219 F CA -2.344 55.796 58.000 0.234 0.000 0.915 219 F CB 1.324 40.335 39.000 0.018 0.000 1.161 219 F HN 0.289 nan 8.300 nan 0.000 0.445 220 P HA 0.083 nan 4.420 nan 0.000 0.269 220 P C -2.120 174.896 177.300 -0.474 0.000 1.217 220 P CA -1.007 61.343 63.100 -1.249 0.000 0.783 220 P CB 0.326 31.538 31.700 -0.813 0.000 0.898 221 P HA -0.190 nan 4.420 nan 0.000 0.218 221 P C 0.816 178.102 177.300 -0.025 0.000 1.146 221 P CA 1.504 64.511 63.100 -0.155 0.000 0.813 221 P CB -0.317 31.259 31.700 -0.207 0.000 0.778 222 D N -1.067 119.267 120.400 -0.110 0.000 2.378 222 D HA -0.134 4.507 4.640 0.002 0.000 0.227 222 D C 1.036 177.318 176.300 -0.031 0.000 1.012 222 D CA 0.693 54.657 54.000 -0.060 0.000 0.905 222 D CB -0.720 40.036 40.800 -0.074 0.000 0.895 222 D HN 0.208 nan 8.370 nan 0.000 0.532 223 Q N -0.647 119.135 119.800 -0.030 0.000 2.222 223 Q HA 0.073 4.414 4.340 0.002 0.000 0.206 223 Q C 0.928 176.825 176.000 -0.171 0.000 0.877 223 Q CA -0.468 55.255 55.803 -0.133 0.000 0.958 223 Q CB -0.238 28.362 28.738 -0.230 0.000 1.075 223 Q HN 0.285 nan 8.270 nan 0.000 0.483 224 F N 2.847 122.746 119.950 -0.084 0.000 2.087 224 F HA -0.286 4.243 4.527 0.002 0.000 0.299 224 F C 1.507 177.157 175.800 -0.250 0.000 1.100 224 F CA 2.021 60.013 58.000 -0.014 0.000 1.226 224 F CB 0.319 39.336 39.000 0.029 0.000 0.983 224 F HN 0.067 nan 8.300 nan 0.000 0.479 225 E N -0.765 119.446 120.200 0.019 0.000 2.204 225 E HA -0.179 4.173 4.350 0.002 0.000 0.195 225 E C 2.048 178.334 176.600 -0.524 0.000 0.990 225 E CA 1.510 57.799 56.400 -0.185 0.000 0.821 225 E CB -0.627 29.027 29.700 -0.077 0.000 0.750 225 E HN 0.471 nan 8.360 nan 0.000 0.477 226 C N -0.578 118.451 119.300 -0.451 0.000 2.799 226 C HA 0.289 4.751 4.460 0.002 0.000 0.267 226 C C 1.809 176.599 174.990 -0.334 0.000 1.257 226 C CA -0.220 58.586 59.018 -0.354 0.000 1.702 226 C CB -0.558 26.996 27.740 -0.310 0.000 1.934 226 C HN 0.321 nan 8.230 nan 0.000 0.594 227 L N -2.055 118.762 121.223 -0.676 0.000 2.781 227 L HA 0.255 4.597 4.340 0.002 0.000 0.245 227 L C -0.147 176.419 176.870 -0.506 0.000 1.118 227 L CA -0.036 54.394 54.840 -0.685 0.000 0.918 227 L CB 0.046 41.194 42.059 -1.518 0.000 1.246 227 L HN 0.208 nan 8.230 nan 0.000 0.526 228 Y N -1.048 118.943 120.300 -0.515 0.000 3.001 228 Y HA -0.177 4.375 4.550 0.002 0.000 0.187 228 Y C -2.130 173.553 175.900 -0.360 0.000 1.462 228 Y CA -1.176 56.682 58.100 -0.403 0.000 0.936 228 Y CB -2.056 36.148 38.460 -0.427 0.000 1.337 228 Y HN 0.162 nan 8.280 nan 0.000 0.428 229 P HA -0.043 nan 4.420 nan 0.000 0.267 229 P C 0.226 177.529 177.300 0.005 0.000 1.200 229 P CA 0.165 63.323 63.100 0.097 0.000 0.772 229 P CB 0.544 32.360 31.700 0.194 0.000 0.855 230 Y N 2.037 122.315 120.300 -0.037 0.000 2.546 230 Y HA 0.049 4.601 4.550 0.002 0.000 0.351 230 Y C -1.207 174.680 175.900 -0.022 0.000 1.266 230 Y CA -0.966 57.061 58.100 -0.121 0.000 1.487 230 Y CB -1.359 36.923 38.460 -0.297 0.000 1.365 230 Y HN 0.374 nan 8.280 nan 0.000 0.642 231 P HA -0.065 nan 4.420 nan 0.000 0.267 231 P C 0.635 178.031 177.300 0.160 0.000 1.200 231 P CA 0.203 63.423 63.100 0.201 0.000 0.772 231 P CB 0.573 32.442 31.700 0.281 0.000 0.855 232 V N 2.379 122.368 119.914 0.124 0.000 2.453 232 V HA -0.262 3.859 4.120 0.002 0.000 0.252 232 V C 1.883 177.922 176.094 -0.091 0.000 1.068 232 V CA 1.881 64.173 62.300 -0.014 0.000 1.070 232 V CB -1.295 30.467 31.823 -0.101 0.000 0.664 232 V HN 0.668 nan 8.190 nan 0.000 0.461 233 H N -2.305 116.850 119.070 0.142 0.000 2.548 233 H HA 0.075 4.633 4.556 0.003 0.000 0.268 233 H C 1.142 176.505 175.328 0.058 0.000 0.975 233 H CA 0.171 56.322 56.048 0.173 0.000 1.195 233 H CB -0.040 29.905 29.762 0.304 0.000 1.397 233 H HN 0.479 nan 8.280 nan 0.000 0.572 234 H N 1.761 120.690 119.070 -0.236 0.000 2.690 234 H HA -0.001 4.556 4.556 0.002 0.000 0.365 234 H C -1.612 173.385 175.328 -0.553 0.000 1.142 234 H CA -1.607 53.929 56.048 -0.853 0.000 1.417 234 H CB 1.802 31.086 29.762 -0.797 0.000 1.446 234 H HN -0.011 nan 8.280 nan 0.000 0.599 235 P HA -0.089 nan 4.420 nan 0.000 0.219 235 P C 0.659 177.695 177.300 -0.441 0.000 1.146 235 P CA 1.172 63.887 63.100 -0.642 0.000 0.808 235 P CB 0.182 31.247 31.700 -1.057 0.000 0.779 236 C N -0.876 118.195 119.300 -0.381 0.000 2.435 236 C HA 0.215 4.676 4.460 0.002 0.000 0.326 236 C C 0.802 175.678 174.990 -0.190 0.000 1.328 236 C CA -1.075 57.697 59.018 -0.410 0.000 1.741 236 C CB -2.362 24.770 27.740 -1.012 0.000 1.998 236 C HN 0.225 nan 8.230 nan 0.000 0.585 237 D N 1.094 121.433 120.400 -0.102 0.000 2.730 237 D HA -0.091 4.551 4.640 0.002 0.000 0.225 237 D C 1.156 177.364 176.300 -0.153 0.000 1.107 237 D CA 1.247 55.210 54.000 -0.062 0.000 0.837 237 D CB 0.407 41.157 40.800 -0.082 0.000 1.171 237 D HN 0.519 nan 8.370 nan 0.000 0.498 238 R N -0.064 120.298 120.500 -0.231 0.000 3.749 238 R HA -0.188 4.153 4.340 0.002 0.000 0.476 238 R C -0.148 175.959 176.300 -0.323 0.000 0.814 238 R CA 0.985 56.679 56.100 -0.676 0.000 1.494 238 R CB -1.291 28.360 30.300 -1.082 0.000 2.164 238 R HN 0.557 nan 8.270 nan 0.000 0.473 239 Q N 1.099 120.920 119.800 0.034 0.000 2.259 239 Q HA 0.361 4.703 4.340 0.002 0.000 0.246 239 Q C 0.160 176.409 176.000 0.414 0.000 0.920 239 Q CA -0.125 55.831 55.803 0.256 0.000 0.895 239 Q CB 1.637 30.515 28.738 0.232 0.000 1.220 239 Q HN 0.069 nan 8.270 nan 0.000 0.439 240 S N 1.053 116.993 115.700 0.399 0.000 2.549 240 S HA 0.016 4.488 4.470 0.002 0.000 0.279 240 S C 0.859 175.427 174.600 -0.054 0.000 1.321 240 S CA -0.083 58.201 58.200 0.139 0.000 1.054 240 S CB 0.530 63.739 63.200 0.014 0.000 0.899 240 S HN 0.510 nan 8.310 nan 0.000 0.497 241 Q N 2.242 121.782 119.800 -0.434 0.000 2.369 241 Q HA 0.055 4.396 4.340 0.002 0.000 0.206 241 Q C 0.091 175.696 176.000 -0.658 0.000 0.963 241 Q CA 0.450 55.819 55.803 -0.723 0.000 0.894 241 Q CB 0.096 28.259 28.738 -0.957 0.000 0.965 241 Q HN 0.579 nan 8.270 nan 0.000 0.475 242 V N 2.460 121.934 119.914 -0.733 0.000 2.508 242 V HA -0.023 4.098 4.120 0.002 0.000 0.281 242 V C 0.060 176.006 176.094 -0.247 0.000 1.041 242 V CA -0.322 61.539 62.300 -0.731 0.000 1.016 242 V CB 0.948 32.163 31.823 -1.013 0.000 0.984 242 V HN 0.111 nan 8.190 nan 0.000 0.478 243 D N 4.217 124.523 120.400 -0.156 0.000 2.359 243 D HA 0.107 4.748 4.640 0.002 0.000 0.250 243 D C 0.745 177.093 176.300 0.079 0.000 1.264 243 D CA -0.221 53.794 54.000 0.024 0.000 0.911 243 D CB 0.430 41.249 40.800 0.031 0.000 1.056 243 D HN 0.366 nan 8.370 nan 0.000 0.499 244 F N 1.717 121.622 119.950 -0.076 0.000 2.287 244 F HA -0.145 4.384 4.527 0.002 0.000 0.301 244 F C 1.899 177.871 175.800 0.286 0.000 1.069 244 F CA 0.863 58.907 58.000 0.073 0.000 1.372 244 F CB -0.029 39.006 39.000 0.058 0.000 1.056 244 F HN 0.403 nan 8.300 nan 0.000 0.523 245 D N -1.334 119.320 120.400 0.423 0.000 2.305 245 D HA -0.034 4.607 4.640 0.002 0.000 0.206 245 D C 0.482 176.895 176.300 0.188 0.000 0.974 245 D CA 0.760 54.970 54.000 0.351 0.000 0.871 245 D CB -0.066 40.943 40.800 0.349 0.000 0.947 245 D HN 0.134 nan 8.370 nan 0.000 0.516 246 N N 0.428 119.191 118.700 0.104 0.000 2.722 246 N HA 0.168 4.909 4.740 0.002 0.000 0.242 246 N C -2.951 172.500 175.510 -0.099 0.000 1.398 246 N CA -1.307 51.754 53.050 0.017 0.000 0.755 246 N CB 1.097 39.602 38.487 0.031 0.000 1.268 246 N HN -0.251 nan 8.380 nan 0.000 0.522 247 P HA 0.150 nan 4.420 nan 0.000 0.276 247 P C -0.656 176.300 177.300 -0.573 0.000 1.235 247 P CA -0.041 62.767 63.100 -0.486 0.000 0.772 247 P CB 0.647 31.951 31.700 -0.659 0.000 0.871 248 D N 2.727 122.939 120.400 -0.313 0.000 2.468 248 D HA 0.041 4.682 4.640 0.002 0.000 0.218 248 D C 0.184 176.326 176.300 -0.264 0.000 1.155 248 D CA -0.327 53.514 54.000 -0.264 0.000 0.924 248 D CB 0.085 40.755 40.800 -0.215 0.000 1.029 248 D HN 0.239 nan 8.370 nan 0.000 0.515 249 Y N 1.606 121.888 120.300 -0.030 0.000 2.574 249 Y HA -0.038 4.513 4.550 0.002 0.000 0.294 249 Y C 2.064 177.908 175.900 -0.094 0.000 1.142 249 Y CA 0.483 58.573 58.100 -0.017 0.000 1.314 249 Y CB 0.020 38.496 38.460 0.028 0.000 0.991 249 Y HN 0.420 nan 8.280 nan 0.000 0.555 250 E N -0.046 120.129 120.200 -0.042 0.000 2.046 250 E HA -0.113 4.239 4.350 0.002 0.000 0.190 250 E C 2.164 178.603 176.600 -0.269 0.000 0.982 250 E CA 0.896 57.227 56.400 -0.115 0.000 0.800 250 E CB -0.032 29.597 29.700 -0.119 0.000 0.756 250 E HN 0.361 nan 8.360 nan 0.000 0.449 251 R N -0.428 119.746 120.500 -0.543 0.000 2.115 251 R HA 0.000 4.342 4.340 0.002 0.000 0.226 251 R C 0.165 175.823 176.300 -1.069 0.000 1.100 251 R CA 0.686 56.217 56.100 -0.949 0.000 0.980 251 R CB 0.190 29.552 30.300 -1.563 0.000 0.875 251 R HN 0.093 nan 8.270 nan 0.000 0.445 252 F N 0.458 120.149 119.950 -0.431 0.000 2.597 252 F HA 0.323 4.852 4.527 0.003 0.000 0.336 252 F C -1.757 173.960 175.800 -0.139 0.000 1.432 252 F CA -2.977 54.548 58.000 -0.792 0.000 1.120 252 F CB 1.036 39.508 39.000 -0.880 0.000 1.253 252 F HN -0.165 nan 8.300 nan 0.000 0.546 253 P HA -0.197 nan 4.420 nan 0.000 0.216 253 P C 0.682 178.155 177.300 0.289 0.000 1.153 253 P CA 1.640 64.870 63.100 0.216 0.000 0.858 253 P CB 0.266 32.046 31.700 0.134 0.000 0.789 254 N N -1.456 117.477 118.700 0.389 0.000 2.571 254 N HA -0.054 4.688 4.740 0.002 0.000 0.189 254 N C 1.215 176.862 175.510 0.228 0.000 1.154 254 N CA -0.079 53.122 53.050 0.251 0.000 0.907 254 N CB -0.711 37.868 38.487 0.154 0.000 0.977 254 N HN 0.031 nan 8.380 nan 0.000 0.449 255 F N 1.636 121.727 119.950 0.235 0.000 2.546 255 F HA -0.054 4.475 4.527 0.002 0.000 0.298 255 F C 1.850 177.704 175.800 0.090 0.000 1.120 255 F CA 1.025 59.075 58.000 0.084 0.000 1.456 255 F CB 0.089 39.138 39.000 0.081 0.000 1.088 255 F HN 0.095 nan 8.300 nan 0.000 0.572 256 Q N -0.583 119.294 119.800 0.128 0.000 2.378 256 Q HA -0.091 4.250 4.340 0.002 0.000 0.205 256 Q C 0.939 176.866 176.000 -0.122 0.000 0.954 256 Q CA 1.213 56.974 55.803 -0.071 0.000 0.901 256 Q CB -0.170 28.451 28.738 -0.194 0.000 0.981 256 Q HN 0.526 nan 8.270 nan 0.000 0.483 257 N N -0.694 117.933 118.700 -0.120 0.000 2.236 257 N HA 0.064 4.806 4.740 0.002 0.000 0.196 257 N C -0.425 174.971 175.510 -0.191 0.000 1.114 257 N CA -0.171 52.804 53.050 -0.125 0.000 0.859 257 N CB 1.083 39.521 38.487 -0.082 0.000 0.982 257 N HN -0.080 nan 8.380 nan 0.000 0.493 258 V N 1.666 121.368 119.914 -0.354 0.000 2.572 258 V HA 0.168 4.289 4.120 0.002 0.000 0.291 258 V C -0.426 175.514 176.094 -0.255 0.000 1.039 258 V CA 0.012 62.027 62.300 -0.476 0.000 1.055 258 V CB 0.789 31.986 31.823 -1.043 0.000 0.969 258 V HN -0.134 nan 8.190 nan 0.000 0.482 259 V N 6.686 126.549 119.914 -0.085 0.000 2.483 259 V HA 0.705 4.826 4.120 0.002 0.000 0.297 259 V C 0.557 176.754 176.094 0.171 0.000 1.027 259 V CA -0.042 62.286 62.300 0.048 0.000 0.855 259 V CB 1.397 33.210 31.823 -0.016 0.000 0.995 259 V HN 0.994 nan 8.190 nan 0.000 0.424 260 G N 2.566 111.451 108.800 0.141 0.000 2.488 260 G HA2 0.642 4.604 3.960 0.002 0.000 0.318 260 G HA3 0.642 4.604 3.960 0.002 0.000 0.318 260 G C -1.659 173.133 174.900 -0.179 0.000 1.188 260 G CA -0.460 44.542 45.100 -0.163 0.000 0.944 260 G HN 0.506 nan 8.290 nan 0.000 0.495 261 Y N -0.292 119.946 120.300 -0.103 0.000 2.364 261 Y HA 0.471 5.022 4.550 0.002 0.000 0.340 261 Y C 0.474 176.367 175.900 -0.012 0.000 0.975 261 Y CA -0.664 57.447 58.100 0.019 0.000 1.089 261 Y CB 2.195 40.714 38.460 0.099 0.000 1.192 261 Y HN 0.783 nan 8.280 nan 0.000 0.454 262 E N 0.731 121.027 120.200 0.160 0.000 2.433 262 E HA 0.851 5.203 4.350 0.002 0.000 0.273 262 E C -1.496 175.172 176.600 0.113 0.000 0.950 262 E CA -0.993 55.476 56.400 0.116 0.000 0.796 262 E CB 2.865 32.634 29.700 0.115 0.000 1.330 262 E HN 0.467 nan 8.360 nan 0.000 0.455 263 T N -0.086 114.519 114.554 0.085 0.000 2.907 263 T HA 0.303 4.655 4.350 0.002 0.000 0.344 263 T C -2.022 172.700 174.700 0.037 0.000 1.675 263 T CA -0.600 61.551 62.100 0.086 0.000 1.076 263 T CB 1.495 70.417 68.868 0.090 0.000 1.483 263 T HN 0.375 nan 8.240 nan 0.000 0.487 264 V N 4.028 123.966 119.914 0.040 0.000 2.417 264 V HA 0.680 4.801 4.120 0.002 0.000 0.291 264 V C 0.330 176.497 176.094 0.122 0.000 1.024 264 V CA -0.635 61.632 62.300 -0.054 0.000 0.861 264 V CB 1.324 32.868 31.823 -0.466 0.000 0.985 264 V HN 0.798 nan 8.190 nan 0.000 0.436 265 V N 2.430 122.424 119.914 0.133 0.000 2.630 265 V HA 1.077 5.199 4.120 0.002 0.000 0.305 265 V C 0.358 176.520 176.094 0.114 0.000 1.046 265 V CA -0.095 62.302 62.300 0.161 0.000 0.934 265 V CB 1.288 33.221 31.823 0.182 0.000 1.003 265 V HN 0.905 nan 8.190 nan 0.000 0.451 266 G N 2.093 110.898 108.800 0.009 0.000 2.818 266 G HA2 0.722 4.684 3.960 0.002 0.000 0.286 266 G HA3 0.722 4.684 3.960 0.002 0.000 0.286 266 G C -3.261 171.481 174.900 -0.263 0.000 1.364 266 G CA -2.123 42.737 45.100 -0.400 0.000 0.938 266 G HN 0.625 nan 8.290 nan 0.000 0.490 267 P HA 0.131 nan 4.420 nan 0.000 0.255 267 P C 0.983 178.198 177.300 -0.142 0.000 1.161 267 P CA 2.257 65.231 63.100 -0.209 0.000 0.768 267 P CB 0.580 32.172 31.700 -0.181 0.000 0.746 268 G N 2.543 111.251 108.800 -0.154 0.000 2.254 268 G HA2 -0.178 3.783 3.960 0.002 0.000 0.225 268 G HA3 -0.178 3.783 3.960 0.002 0.000 0.225 268 G C -0.107 174.710 174.900 -0.137 0.000 1.003 268 G CA -0.382 44.632 45.100 -0.143 0.000 0.622 268 G HN 0.490 nan 8.290 nan 0.000 0.507 269 D N 0.699 121.046 120.400 -0.088 0.000 2.345 269 D HA 0.501 5.143 4.640 0.002 0.000 0.247 269 D C 0.209 176.487 176.300 -0.035 0.000 1.108 269 D CA 0.127 54.100 54.000 -0.044 0.000 0.894 269 D CB 2.089 42.909 40.800 0.032 0.000 1.203 269 D HN 0.180 nan 8.370 nan 0.000 0.430 270 V N 2.900 122.794 119.914 -0.034 0.000 2.448 270 V HA 0.218 4.339 4.120 0.002 0.000 0.295 270 V C -0.281 175.929 176.094 0.194 0.000 1.025 270 V CA -0.917 61.415 62.300 0.054 0.000 0.859 270 V CB 1.745 33.510 31.823 -0.096 0.000 0.988 270 V HN 0.305 nan 8.190 nan 0.000 0.431 271 L N 6.152 127.568 121.223 0.322 0.000 2.265 271 L HA 0.507 4.849 4.340 0.002 0.000 0.289 271 L C -0.774 176.299 176.870 0.338 0.000 1.033 271 L CA -0.329 54.666 54.840 0.257 0.000 0.814 271 L CB 0.893 43.022 42.059 0.117 0.000 1.203 271 L HN 0.647 nan 8.230 nan 0.000 0.423 272 Y N 6.550 126.957 120.300 0.177 0.000 2.480 272 Y HA 0.411 4.962 4.550 0.002 0.000 0.341 272 Y C -0.388 175.406 175.900 -0.177 0.000 1.031 272 Y CA -0.858 57.252 58.100 0.016 0.000 1.295 272 Y CB 0.192 38.688 38.460 0.059 0.000 1.162 272 Y HN 0.533 nan 8.280 nan 0.000 0.523 273 I N 10.432 130.663 120.570 -0.566 0.000 2.347 273 I HA 0.267 4.439 4.170 0.002 0.000 0.283 273 I C -2.296 173.258 176.117 -0.938 0.000 1.058 273 I CA -2.141 58.741 61.300 -0.696 0.000 1.202 273 I CB 0.881 38.584 38.000 -0.495 0.000 1.386 273 I HN 0.475 nan 8.210 nan 0.000 0.475 274 P HA 0.040 nan 4.420 nan 0.000 0.269 274 P C -0.077 177.019 177.300 -0.341 0.000 1.215 274 P CA -0.417 62.121 63.100 -0.936 0.000 0.780 274 P CB 0.624 31.782 31.700 -0.904 0.000 0.898 275 M N 3.331 122.767 119.600 -0.273 0.000 2.251 275 M HA -0.039 4.442 4.480 0.002 0.000 0.343 275 M C -0.131 176.163 176.300 -0.010 0.000 1.245 275 M CA 0.771 55.898 55.300 -0.290 0.000 1.061 275 M CB -0.524 31.838 32.600 -0.397 0.000 1.723 275 M HN 0.450 nan 8.290 nan 0.000 0.449 276 Y N 0.369 120.630 120.300 -0.065 0.000 4.779 276 Y HA -0.275 4.277 4.550 0.003 0.000 0.284 276 Y C -0.599 175.225 175.900 -0.127 0.000 0.973 276 Y CA 1.196 59.196 58.100 -0.166 0.000 1.792 276 Y CB -2.063 36.274 38.460 -0.204 0.000 1.120 276 Y HN 0.734 nan 8.280 nan 0.000 0.450 277 W N 1.668 122.966 121.300 -0.004 0.000 2.303 277 W HA 0.325 4.987 4.660 0.003 0.000 0.318 277 W C 0.305 176.960 176.519 0.226 0.000 1.362 277 W CA -0.352 57.053 57.345 0.101 0.000 1.234 277 W CB -0.000 29.474 29.460 0.024 0.000 1.248 277 W HN 0.000 nan 8.180 nan 0.000 0.546 278 W N 5.040 126.575 121.300 0.393 0.000 2.193 278 W HA 0.123 4.785 4.660 0.002 0.000 0.338 278 W C 0.795 177.577 176.519 0.438 0.000 1.310 278 W CA 0.421 57.998 57.345 0.387 0.000 1.243 278 W CB 0.113 29.829 29.460 0.426 0.000 1.165 278 W HN 0.262 nan 8.180 nan 0.000 0.566 279 H N 0.461 119.808 119.070 0.461 0.000 2.894 279 H HA 0.339 4.897 4.556 0.003 0.000 0.367 279 H C -1.831 173.591 175.328 0.155 0.000 1.144 279 H CA -1.042 55.155 56.048 0.248 0.000 1.180 279 H CB 1.340 31.154 29.762 0.087 0.000 1.758 279 H HN 0.668 nan 8.280 nan 0.000 0.541 280 H N 2.830 121.968 119.070 0.112 0.000 2.539 280 H HA 0.609 5.166 4.556 0.002 0.000 0.332 280 H C -1.240 174.109 175.328 0.035 0.000 1.031 280 H CA -0.575 55.467 56.048 -0.010 0.000 1.206 280 H CB 0.842 30.604 29.762 0.000 0.000 1.446 280 H HN 0.567 nan 8.280 nan 0.000 0.496 281 I N 5.565 125.993 120.570 -0.237 0.000 2.466 281 I HA 0.257 4.428 4.170 0.002 0.000 0.289 281 I C -0.962 175.121 176.117 -0.057 0.000 1.026 281 I CA -0.575 60.695 61.300 -0.049 0.000 1.078 281 I CB 1.754 39.768 38.000 0.024 0.000 1.249 281 I HN 0.704 nan 8.210 nan 0.000 0.429 282 E N 4.288 124.536 120.200 0.080 0.000 2.314 282 E HA 0.512 4.864 4.350 0.002 0.000 0.272 282 E C -1.481 175.187 176.600 0.115 0.000 0.884 282 E CA -0.863 55.610 56.400 0.122 0.000 0.753 282 E CB 1.958 31.799 29.700 0.235 0.000 1.213 282 E HN 0.331 nan 8.360 nan 0.000 0.432 283 S N 3.401 119.151 115.700 0.084 0.000 2.465 283 S HA 0.218 4.690 4.470 0.002 0.000 0.279 283 S C 0.603 175.238 174.600 0.058 0.000 1.201 283 S CA -0.710 57.523 58.200 0.056 0.000 1.053 283 S CB 0.141 63.335 63.200 -0.009 0.000 0.953 283 S HN 0.375 nan 8.310 nan 0.000 0.488 284 L N 3.662 124.917 121.223 0.053 0.000 2.573 284 L HA -0.007 4.334 4.340 0.002 0.000 0.290 284 L C 0.320 177.218 176.870 0.047 0.000 1.247 284 L CA 0.040 54.900 54.840 0.034 0.000 0.876 284 L CB -0.222 41.845 42.059 0.014 0.000 1.123 284 L HN 0.499 nan 8.230 nan 0.000 0.505 285 L N 4.271 125.517 121.223 0.039 0.000 2.490 285 L HA -0.001 4.341 4.340 0.002 0.000 0.274 285 L C 0.980 177.878 176.870 0.045 0.000 1.201 285 L CA -0.060 54.801 54.840 0.035 0.000 0.869 285 L CB -0.167 41.904 42.059 0.020 0.000 1.123 285 L HN 0.712 nan 8.230 nan 0.000 0.484 286 N N 2.403 121.129 118.700 0.043 0.000 2.735 286 N HA -0.170 4.571 4.740 0.002 0.000 0.248 286 N C 0.731 176.278 175.510 0.061 0.000 1.083 286 N CA 1.002 54.079 53.050 0.046 0.000 0.703 286 N CB -0.937 37.574 38.487 0.040 0.000 1.005 286 N HN 1.012 nan 8.380 nan 0.000 0.550 287 G N -1.033 107.811 108.800 0.072 0.000 3.192 287 G HA2 0.491 4.453 3.960 0.002 0.000 0.239 287 G HA3 0.491 4.453 3.960 0.002 0.000 0.239 287 G C 0.894 175.855 174.900 0.101 0.000 1.084 287 G CA 0.956 46.118 45.100 0.105 0.000 0.784 287 G HN 0.788 nan 8.290 nan 0.000 0.540 288 G N 0.361 109.201 108.800 0.068 0.000 2.725 288 G HA2 -0.096 3.865 3.960 0.002 0.000 0.220 288 G HA3 -0.096 3.865 3.960 0.002 0.000 0.220 288 G C 0.300 175.226 174.900 0.043 0.000 1.357 288 G CA -0.314 44.818 45.100 0.053 0.000 0.866 288 G HN 1.195 nan 8.290 nan 0.000 0.548 289 I N -1.151 119.439 120.570 0.034 0.000 2.938 289 I HA 0.664 4.835 4.170 0.002 0.000 0.285 289 I C 0.817 176.956 176.117 0.037 0.000 1.182 289 I CA 0.274 61.590 61.300 0.026 0.000 1.388 289 I CB 1.093 39.115 38.000 0.038 0.000 1.390 289 I HN 1.107 nan 8.210 nan 0.000 0.600 290 T N 3.556 118.125 114.554 0.024 0.000 2.908 290 T HA 0.769 5.120 4.350 0.002 0.000 0.290 290 T C -0.500 174.238 174.700 0.064 0.000 1.034 290 T CA -0.765 61.354 62.100 0.032 0.000 1.010 290 T CB 1.809 70.691 68.868 0.023 0.000 1.068 290 T HN 0.579 nan 8.240 nan 0.000 0.481 291 I N 1.277 121.881 120.570 0.056 0.000 2.619 291 I HA 0.573 4.745 4.170 0.002 0.000 0.292 291 I C -0.631 175.488 176.117 0.003 0.000 1.100 291 I CA -0.749 60.606 61.300 0.091 0.000 1.043 291 I CB 2.741 40.838 38.000 0.161 0.000 1.239 291 I HN 0.750 nan 8.210 nan 0.000 0.420 292 T N 4.188 118.731 114.554 -0.018 0.000 2.894 292 T HA 0.570 4.922 4.350 0.002 0.000 0.309 292 T C -1.025 173.592 174.700 -0.139 0.000 1.208 292 T CA -0.566 61.414 62.100 -0.201 0.000 1.016 292 T CB 2.701 71.321 68.868 -0.414 0.000 1.192 292 T HN 0.193 nan 8.240 nan 0.000 0.491 293 V N 3.539 123.332 119.914 -0.202 0.000 2.588 293 V HA 0.570 4.691 4.120 0.002 0.000 0.304 293 V C -0.587 175.420 176.094 -0.144 0.000 1.042 293 V CA -1.005 61.216 62.300 -0.130 0.000 0.877 293 V CB 1.909 33.683 31.823 -0.082 0.000 0.996 293 V HN 1.004 nan 8.190 nan 0.000 0.425 294 N N 3.055 121.669 118.700 -0.143 0.000 2.485 294 N HA 0.627 5.369 4.740 0.002 0.000 0.280 294 N C -1.395 174.131 175.510 0.026 0.000 1.205 294 N CA -0.673 52.415 53.050 0.062 0.000 0.959 294 N CB 1.255 39.770 38.487 0.046 0.000 1.206 294 N HN 0.288 nan 8.380 nan 0.000 0.545 295 F N -0.240 119.841 119.950 0.219 0.000 2.577 295 F HA 0.354 4.883 4.527 0.002 0.000 0.344 295 F C -1.031 174.989 175.800 0.367 0.000 1.145 295 F CA -0.642 57.515 58.000 0.263 0.000 0.996 295 F CB 0.829 40.093 39.000 0.439 0.000 1.248 295 F HN 0.354 nan 8.300 nan 0.000 0.447 296 W N 4.085 125.390 121.300 0.009 0.000 2.335 296 W HA 0.477 5.139 4.660 0.002 0.000 0.307 296 W C -1.040 175.337 176.519 -0.237 0.000 1.117 296 W CA -1.481 55.826 57.345 -0.064 0.000 1.228 296 W CB 0.645 30.056 29.460 -0.082 0.000 1.240 296 W HN 0.337 nan 8.180 nan 0.000 0.468 297 Y N 2.646 123.003 120.300 0.096 0.000 2.364 297 Y HA 0.290 4.841 4.550 0.002 0.000 0.340 297 Y C 0.821 176.616 175.900 -0.175 0.000 0.975 297 Y CA -1.250 56.866 58.100 0.027 0.000 1.089 297 Y CB 1.474 39.987 38.460 0.088 0.000 1.192 297 Y HN 0.134 nan 8.280 nan 0.000 0.454 298 K N 1.667 122.101 120.400 0.057 0.000 2.527 298 K HA 0.083 4.405 4.320 0.002 0.000 0.278 298 K C 0.637 177.178 176.600 -0.099 0.000 0.981 298 K CA 0.214 56.477 56.287 -0.040 0.000 1.009 298 K CB 0.374 32.893 32.500 0.031 0.000 0.895 298 K HN 0.941 nan 8.250 nan 0.000 0.493 299 G N 0.963 109.651 108.800 -0.187 0.000 2.651 299 G HA2 0.364 4.326 3.960 0.002 0.000 0.260 299 G HA3 0.364 4.326 3.960 0.002 0.000 0.260 299 G C -0.322 174.579 174.900 0.002 0.000 1.216 299 G CA -0.445 44.525 45.100 -0.216 0.000 0.913 299 G HN 0.726 nan 8.290 nan 0.000 0.535 300 A N 0.427 123.315 122.820 0.113 0.000 2.448 300 A HA 0.540 4.862 4.320 0.002 0.000 0.239 300 A C -1.629 176.010 177.584 0.091 0.000 1.080 300 A CA -0.579 51.557 52.037 0.165 0.000 0.779 300 A CB -0.439 18.686 19.000 0.209 0.000 1.026 300 A HN 0.554 nan 8.150 nan 0.000 0.499 301 P HA 0.279 nan 4.420 nan 0.000 0.272 301 P C -0.364 176.969 177.300 0.055 0.000 1.230 301 P CA -0.142 62.992 63.100 0.057 0.000 0.788 301 P CB 0.261 31.990 31.700 0.049 0.000 0.949 302 T N 3.537 118.118 114.554 0.045 0.000 2.799 302 T HA 0.216 4.567 4.350 0.002 0.000 0.296 302 T C -1.730 172.984 174.700 0.022 0.000 0.947 302 T CA -0.707 61.415 62.100 0.037 0.000 1.141 302 T CB -0.550 68.333 68.868 0.025 0.000 0.891 302 T HN 0.404 nan 8.240 nan 0.000 0.533 303 P HA 0.040 nan 4.420 nan 0.000 0.270 303 P C 1.100 178.400 177.300 0.001 0.000 1.216 303 P CA -0.333 62.773 63.100 0.010 0.000 0.788 303 P CB 0.832 32.534 31.700 0.003 0.000 0.883 304 K N -0.108 120.294 120.400 0.003 0.000 2.184 304 K HA -0.249 4.073 4.320 0.002 0.000 0.216 304 K C 0.935 177.534 176.600 -0.002 0.000 0.756 304 K CA 1.885 58.174 56.287 0.002 0.000 0.992 304 K CB -0.309 32.192 32.500 0.002 0.000 0.669 304 K HN 0.418 nan 8.250 nan 0.000 0.758 305 R N -0.789 119.706 120.500 -0.008 0.000 2.947 305 R HA 0.315 4.656 4.340 0.002 0.000 0.253 305 R C -0.814 175.457 176.300 -0.049 0.000 1.208 305 R CA -0.836 55.254 56.100 -0.017 0.000 1.012 305 R CB 0.518 30.818 30.300 0.000 0.000 1.267 305 R HN 0.394 nan 8.270 nan 0.000 0.473 306 I N -0.376 120.146 120.570 -0.081 0.000 2.815 306 I HA 0.203 4.375 4.170 0.002 0.000 0.291 306 I C -0.308 175.665 176.117 -0.240 0.000 1.209 306 I CA 0.541 61.713 61.300 -0.213 0.000 1.431 306 I CB 0.229 38.036 38.000 -0.322 0.000 1.351 306 I HN 0.572 nan 8.210 nan 0.000 0.585 307 E N 5.152 125.158 120.200 -0.323 0.000 2.191 307 E HA 0.451 4.802 4.350 0.002 0.000 0.263 307 E C -1.701 174.698 176.600 -0.336 0.000 0.881 307 E CA -0.631 55.642 56.400 -0.212 0.000 0.757 307 E CB 1.281 30.924 29.700 -0.095 0.000 1.147 307 E HN 0.595 nan 8.360 nan 0.000 0.414 308 Y N 3.101 123.386 120.300 -0.025 0.000 2.376 308 Y HA 0.378 4.930 4.550 0.003 0.000 0.325 308 Y C -1.425 174.460 175.900 -0.025 0.000 1.199 308 Y CA -1.682 56.398 58.100 -0.032 0.000 1.206 308 Y CB 0.431 38.872 38.460 -0.031 0.000 1.229 308 Y HN 0.476 nan 8.280 nan 0.000 0.480 309 P HA 0.194 nan 4.420 nan 0.000 0.277 309 P C -1.070 176.221 177.300 -0.014 0.000 1.240 309 P CA -0.516 62.657 63.100 0.122 0.000 0.798 309 P CB 1.005 32.743 31.700 0.063 0.000 0.979 310 L N 1.974 123.172 121.223 -0.041 0.000 2.483 310 L HA 0.097 4.439 4.340 0.002 0.000 0.276 310 L C 1.283 178.048 176.870 -0.175 0.000 1.213 310 L CA 0.535 55.269 54.840 -0.177 0.000 0.843 310 L CB -0.613 41.349 42.059 -0.162 0.000 1.107 310 L HN 0.430 nan 8.230 nan 0.000 0.487 311 K N 1.604 121.840 120.400 -0.274 0.000 2.107 311 K HA 0.368 4.689 4.320 0.002 0.000 0.251 311 K C 1.081 177.469 176.600 -0.353 0.000 1.012 311 K CA 0.010 56.125 56.287 -0.286 0.000 0.920 311 K CB 0.434 32.729 32.500 -0.342 0.000 1.033 311 K HN 0.660 nan 8.250 nan 0.000 0.478 312 A N 1.297 123.970 122.820 -0.246 0.000 1.908 312 A HA -0.240 4.081 4.320 0.002 0.000 0.218 312 A C 2.048 179.428 177.584 -0.340 0.000 1.181 312 A CA 2.224 54.120 52.037 -0.235 0.000 0.627 312 A CB -1.156 17.753 19.000 -0.152 0.000 0.818 312 A HN 0.975 nan 8.150 nan 0.000 0.445 313 H N -1.247 117.639 119.070 -0.306 0.000 2.457 313 H HA 0.005 4.563 4.556 0.003 0.000 0.294 313 H C 1.777 176.734 175.328 -0.619 0.000 1.064 313 H CA 1.521 57.220 56.048 -0.581 0.000 1.330 313 H CB -0.553 28.903 29.762 -0.510 0.000 1.395 313 H HN 0.585 nan 8.280 nan 0.000 0.541 314 Q N 0.648 119.978 119.800 -0.783 0.000 2.167 314 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 314 Q C 1.886 177.681 176.000 -0.342 0.000 0.970 314 Q CA 1.222 56.743 55.803 -0.469 0.000 0.855 314 Q CB 0.074 28.542 28.738 -0.451 0.000 0.911 314 Q HN 0.568 nan 8.270 nan 0.000 0.438 315 K N -0.038 120.150 120.400 -0.353 0.000 2.103 315 K HA -0.062 4.260 4.320 0.002 0.000 0.204 315 K C 2.068 178.453 176.600 -0.359 0.000 1.052 315 K CA 0.961 57.067 56.287 -0.301 0.000 0.945 315 K CB 0.081 32.413 32.500 -0.279 0.000 0.722 315 K HN 0.005 nan 8.250 nan 0.000 0.443 316 V N 1.663 121.318 119.914 -0.431 0.000 2.295 316 V HA -0.273 3.849 4.120 0.002 0.000 0.246 316 V C 2.401 178.334 176.094 -0.267 0.000 1.049 316 V CA 2.088 64.129 62.300 -0.432 0.000 1.024 316 V CB -0.762 30.798 31.823 -0.439 0.000 0.648 316 V HN 0.341 nan 8.190 nan 0.000 0.447 317 A N -0.029 122.616 122.820 -0.292 0.000 1.908 317 A HA -0.214 4.108 4.320 0.002 0.000 0.218 317 A C 2.198 179.733 177.584 -0.081 0.000 1.181 317 A CA 2.128 54.096 52.037 -0.115 0.000 0.627 317 A CB -0.598 18.344 19.000 -0.097 0.000 0.818 317 A HN 0.521 nan 8.150 nan 0.000 0.445 318 I N -0.945 119.548 120.570 -0.129 0.000 2.226 318 I HA -0.308 3.863 4.170 0.002 0.000 0.245 318 I C 2.760 178.825 176.117 -0.086 0.000 1.100 318 I CA 1.555 62.796 61.300 -0.098 0.000 1.374 318 I CB -0.310 37.622 38.000 -0.113 0.000 1.057 318 I HN 0.370 nan 8.210 nan 0.000 0.413 319 M N -0.166 119.355 119.600 -0.132 0.000 2.086 319 M HA -0.193 4.288 4.480 0.002 0.000 0.261 319 M C 2.498 178.792 176.300 -0.010 0.000 1.067 319 M CA 1.779 57.018 55.300 -0.101 0.000 1.116 319 M CB -0.458 32.012 32.600 -0.215 0.000 1.348 319 M HN 0.115 nan 8.290 nan 0.000 0.407 320 R N 0.087 120.596 120.500 0.015 0.000 2.096 320 R HA -0.187 4.154 4.340 0.002 0.000 0.240 320 R C 2.016 178.336 176.300 0.034 0.000 1.139 320 R CA 1.794 57.931 56.100 0.061 0.000 0.952 320 R CB -0.725 29.635 30.300 0.100 0.000 0.854 320 R HN 0.362 nan 8.270 nan 0.000 0.436 321 N N 0.733 119.445 118.700 0.019 0.000 2.142 321 N HA -0.118 4.623 4.740 0.002 0.000 0.186 321 N C 1.648 177.176 175.510 0.030 0.000 1.023 321 N CA 1.092 54.154 53.050 0.021 0.000 0.852 321 N CB -0.065 38.429 38.487 0.011 0.000 0.998 321 N HN 0.031 nan 8.380 nan 0.000 0.424 322 I N 1.543 122.125 120.570 0.020 0.000 2.118 322 I HA -0.251 3.921 4.170 0.002 0.000 0.241 322 I C 1.956 178.114 176.117 0.068 0.000 1.070 322 I CA 1.403 62.722 61.300 0.031 0.000 1.327 322 I CB -1.355 36.651 38.000 0.011 0.000 1.034 322 I HN 0.363 nan 8.210 nan 0.000 0.405 323 E N 0.602 120.852 120.200 0.083 0.000 2.077 323 E HA -0.230 4.122 4.350 0.002 0.000 0.193 323 E C 2.181 178.905 176.600 0.207 0.000 0.989 323 E CA 1.201 57.687 56.400 0.143 0.000 0.800 323 E CB -0.124 29.657 29.700 0.135 0.000 0.746 323 E HN 0.515 nan 8.360 nan 0.000 0.452 324 K N 0.081 120.544 120.400 0.105 0.000 2.001 324 K HA -0.084 4.237 4.320 0.002 0.000 0.208 324 K C 2.134 178.841 176.600 0.178 0.000 1.048 324 K CA 1.207 57.566 56.287 0.119 0.000 0.932 324 K CB -0.030 32.488 32.500 0.030 0.000 0.715 324 K HN 0.053 nan 8.250 nan 0.000 0.437 325 M N 0.540 120.207 119.600 0.111 0.000 2.159 325 M HA -0.099 4.383 4.480 0.002 0.000 0.263 325 M C 2.228 178.582 176.300 0.090 0.000 1.063 325 M CA 1.170 56.522 55.300 0.086 0.000 1.110 325 M CB -0.871 31.763 32.600 0.057 0.000 1.374 325 M HN 0.122 nan 8.290 nan 0.000 0.411 326 L N 0.421 121.706 121.223 0.104 0.000 2.056 326 L HA 0.001 4.343 4.340 0.002 0.000 0.207 326 L C 2.335 179.249 176.870 0.075 0.000 1.078 326 L CA 1.935 56.827 54.840 0.085 0.000 0.749 326 L CB -1.244 40.870 42.059 0.092 0.000 0.901 326 L HN 0.326 nan 8.230 nan 0.000 0.433 327 G N -1.253 107.621 108.800 0.123 0.000 2.442 327 G HA2 -0.325 3.636 3.960 0.002 0.000 0.219 327 G HA3 -0.325 3.636 3.960 0.002 0.000 0.219 327 G C 1.514 176.409 174.900 -0.008 0.000 1.141 327 G CA 0.858 45.940 45.100 -0.030 0.000 0.763 327 G HN 0.545 nan 8.290 nan 0.000 0.554 328 E N 0.345 120.585 120.200 0.066 0.000 2.072 328 E HA 0.065 4.417 4.350 0.002 0.000 0.190 328 E C 2.783 179.400 176.600 0.029 0.000 0.982 328 E CA 0.822 57.252 56.400 0.050 0.000 0.803 328 E CB -0.215 29.527 29.700 0.070 0.000 0.755 328 E HN 0.306 nan 8.360 nan 0.000 0.453 329 A N 1.309 124.149 122.820 0.034 0.000 1.877 329 A HA -0.140 4.182 4.320 0.002 0.000 0.216 329 A C 2.189 179.781 177.584 0.014 0.000 1.186 329 A CA 1.171 53.223 52.037 0.025 0.000 0.620 329 A CB -0.727 18.291 19.000 0.029 0.000 0.822 329 A HN 0.331 nan 8.150 nan 0.000 0.443 330 L N -1.200 120.028 121.223 0.008 0.000 2.362 330 L HA 0.043 4.384 4.340 0.002 0.000 0.219 330 L C 1.902 178.764 176.870 -0.014 0.000 1.134 330 L CA 0.643 55.482 54.840 -0.003 0.000 0.807 330 L CB -0.487 41.568 42.059 -0.008 0.000 0.927 330 L HN 0.647 nan 8.230 nan 0.000 0.447 331 G N 0.687 109.478 108.800 -0.015 0.000 2.162 331 G HA2 -0.344 3.618 3.960 0.002 0.000 0.260 331 G HA3 -0.344 3.618 3.960 0.002 0.000 0.260 331 G C 0.042 174.917 174.900 -0.042 0.000 0.976 331 G CA 0.499 45.587 45.100 -0.020 0.000 0.655 331 G HN 0.495 nan 8.290 nan 0.000 0.533 332 N N -0.865 117.795 118.700 -0.067 0.000 2.648 332 N HA 0.421 5.163 4.740 0.002 0.000 0.272 332 N C -1.428 173.988 175.510 -0.157 0.000 1.118 332 N CA -1.133 51.856 53.050 -0.100 0.000 0.973 332 N CB 1.721 40.161 38.487 -0.078 0.000 1.565 332 N HN -0.112 nan 8.380 nan 0.000 0.542 333 P HA -0.140 nan 4.420 nan 0.000 0.222 333 P C 0.503 177.695 177.300 -0.179 0.000 1.147 333 P CA 1.092 63.957 63.100 -0.392 0.000 0.790 333 P CB 0.485 31.904 31.700 -0.469 0.000 0.780 334 Q N 0.207 119.899 119.800 -0.180 0.000 2.297 334 Q HA -0.088 4.254 4.340 0.002 0.000 0.204 334 Q C 1.668 177.633 176.000 -0.059 0.000 0.962 334 Q CA 1.001 56.712 55.803 -0.153 0.000 0.879 334 Q CB -0.203 28.417 28.738 -0.196 0.000 0.947 334 Q HN 0.541 nan 8.270 nan 0.000 0.462 335 E N 0.251 120.421 120.200 -0.051 0.000 2.502 335 E HA -0.018 4.334 4.350 0.002 0.000 0.194 335 E C 1.888 178.497 176.600 0.014 0.000 1.062 335 E CA -0.055 56.335 56.400 -0.016 0.000 0.867 335 E CB 0.300 29.988 29.700 -0.020 0.000 0.888 335 E HN 0.050 nan 8.360 nan 0.000 0.510 336 V N 0.961 120.890 119.914 0.026 0.000 2.261 336 V HA -0.240 3.881 4.120 0.002 0.000 0.246 336 V C 2.360 178.507 176.094 0.087 0.000 1.047 336 V CA 2.214 64.556 62.300 0.069 0.000 1.015 336 V CB -0.934 30.962 31.823 0.121 0.000 0.642 336 V HN 0.417 nan 8.190 nan 0.000 0.446 337 G N 0.377 109.237 108.800 0.099 0.000 2.480 337 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 337 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 337 G C -0.170 174.775 174.900 0.075 0.000 1.200 337 G CA 1.184 46.345 45.100 0.101 0.000 0.782 337 G HN 0.503 nan 8.290 nan 0.000 0.554 338 P HA -0.102 nan 4.420 nan 0.000 0.216 338 P C 2.056 179.384 177.300 0.047 0.000 1.153 338 P CA 0.683 63.811 63.100 0.046 0.000 0.858 338 P CB -0.114 31.605 31.700 0.032 0.000 0.789 339 L N -1.416 119.836 121.223 0.047 0.000 2.056 339 L HA -0.133 4.208 4.340 0.002 0.000 0.207 339 L C 2.239 179.144 176.870 0.057 0.000 1.078 339 L CA 1.434 56.302 54.840 0.047 0.000 0.749 339 L CB -0.709 41.376 42.059 0.042 0.000 0.901 339 L HN -0.119 nan 8.230 nan 0.000 0.433 340 L N -0.344 120.919 121.223 0.065 0.000 2.046 340 L HA -0.240 4.101 4.340 0.002 0.000 0.208 340 L C 2.425 179.339 176.870 0.074 0.000 1.077 340 L CA 1.214 56.096 54.840 0.070 0.000 0.747 340 L CB -0.909 41.197 42.059 0.078 0.000 0.896 340 L HN 0.390 nan 8.230 nan 0.000 0.432 341 N N -0.266 118.477 118.700 0.072 0.000 2.043 341 N HA -0.177 4.564 4.740 0.002 0.000 0.193 341 N C 1.798 177.348 175.510 0.066 0.000 1.037 341 N CA 2.151 55.242 53.050 0.069 0.000 0.851 341 N CB -0.528 37.995 38.487 0.060 0.000 1.027 341 N HN 0.284 nan 8.380 nan 0.000 0.422 342 T N 1.887 116.475 114.554 0.057 0.000 2.685 342 T HA -0.198 4.153 4.350 0.002 0.000 0.268 342 T C 1.968 176.709 174.700 0.067 0.000 1.034 342 T CA 1.318 63.449 62.100 0.052 0.000 1.149 342 T CB -0.198 68.696 68.868 0.043 0.000 0.860 342 T HN 0.271 nan 8.240 nan 0.000 0.449 343 M N 0.398 120.049 119.600 0.083 0.000 2.159 343 M HA -0.020 4.462 4.480 0.002 0.000 0.263 343 M C 2.129 178.540 176.300 0.185 0.000 1.063 343 M CA 1.605 56.977 55.300 0.121 0.000 1.110 343 M CB -0.128 32.538 32.600 0.109 0.000 1.374 343 M HN 0.469 nan 8.290 nan 0.000 0.411 344 I N -2.611 118.059 120.570 0.166 0.000 3.081 344 I HA 0.108 4.280 4.170 0.002 0.000 0.274 344 I C 0.184 176.382 176.117 0.135 0.000 1.178 344 I CA -0.011 61.423 61.300 0.222 0.000 1.460 344 I CB -0.131 37.976 38.000 0.178 0.000 1.137 344 I HN -0.147 nan 8.210 nan 0.000 0.443 345 K N 2.819 123.271 120.400 0.087 0.000 2.453 345 K HA 0.183 4.504 4.320 0.002 0.000 0.280 345 K C 1.023 177.641 176.600 0.030 0.000 1.045 345 K CA 0.912 57.232 56.287 0.055 0.000 1.059 345 K CB 0.100 32.626 32.500 0.044 0.000 0.901 345 K HN 0.616 nan 8.250 nan 0.000 0.475 346 G N 3.081 111.892 108.800 0.019 0.000 2.168 346 G HA2 -0.331 3.631 3.960 0.002 0.000 0.263 346 G HA3 -0.331 3.631 3.960 0.002 0.000 0.263 346 G C 0.788 175.661 174.900 -0.044 0.000 0.977 346 G CA 0.634 45.730 45.100 -0.007 0.000 0.659 346 G HN 0.715 nan 8.290 nan 0.000 0.533 347 R N -2.474 117.991 120.500 -0.057 0.000 2.302 347 R HA 0.322 4.664 4.340 0.002 0.000 0.187 347 R C 1.413 177.505 176.300 -0.348 0.000 0.904 347 R CA 0.727 56.701 56.100 -0.210 0.000 1.105 347 R CB 0.283 30.457 30.300 -0.209 0.000 1.239 347 R HN 0.379 nan 8.270 nan 0.000 0.620 348 Y N 0.685 120.992 120.300 0.011 0.000 2.471 348 Y HA 0.197 4.749 4.550 0.003 0.000 0.249 348 Y C 0.303 176.211 175.900 0.012 0.000 1.116 348 Y CA -0.945 57.161 58.100 0.010 0.000 1.240 348 Y CB 0.419 38.885 38.460 0.010 0.000 1.251 348 Y HN 0.096 nan 8.280 nan 0.000 0.527 349 N N 0.000 118.783 118.700 0.139 0.000 1.763 349 N HA 0.000 4.741 4.740 0.002 0.000 0.220 349 N CA 0.000 53.106 53.050 0.094 0.000 0.885 349 N CB 0.000 38.537 38.487 0.083 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667