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 3l6b_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQYDISFADV EKAHINIRDS IHLTPVLTSS ILNQLTGRNL FFKCELFQKT DATA SEQUENCE GSFKIRGALN AVRSLVXXXX XRKPKAVVTH SSGNHGQALT YAAKLEGIPA DATA SEQUENCE YIVVPQTAPD CKKLAIQAYG ASIVYCEPSD ESRENVAKRV TEETEGIMVH DATA SEQUENCE PNQEPAVIAG QGTIALEVLN QVPLVDALVV PVGGGGMLAG IAITVKALKP DATA SEQUENCE SVKVYAAEPS NADDCYQSKL KGKLMPNLYP PETIADGVKS SIGLNTWPII DATA SEQUENCE RDLVDDIFTV TEDEIKCATQ LVWERMKLLI EPTAGVGVAA VLSQHFQTVS DATA SEQUENCE PEVKNICIVL SGGNVDLTSS ITWVKQA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.350 177.584 -0.391 0.000 1.274 3 A CA 0.000 51.868 52.037 -0.282 0.000 0.836 3 A CB 0.000 18.896 19.000 -0.174 0.000 0.831 4 Q N 0.130 119.572 119.800 -0.595 0.000 2.320 4 Q HA 0.644 4.976 4.340 -0.013 0.000 0.268 4 Q C -1.793 173.871 176.000 -0.561 0.000 1.023 4 Q CA -0.533 55.020 55.803 -0.416 0.000 0.744 4 Q CB 1.153 29.764 28.738 -0.212 0.000 1.246 4 Q HN 0.504 nan 8.270 nan 0.000 0.462 5 Y N 0.434 120.723 120.300 -0.019 0.000 2.730 5 Y HA 0.268 4.818 4.550 0.000 0.000 0.325 5 Y C 0.930 176.824 175.900 -0.011 0.000 1.132 5 Y CA -0.885 57.201 58.100 -0.023 0.000 1.206 5 Y CB 0.851 39.294 38.460 -0.029 0.000 1.390 5 Y HN 0.568 nan 8.280 nan 0.000 0.555 6 D N 0.495 121.000 120.400 0.175 0.000 2.347 6 D HA 0.047 4.679 4.640 -0.013 0.000 0.215 6 D C 0.122 176.467 176.300 0.076 0.000 0.976 6 D CA 1.117 55.171 54.000 0.089 0.000 0.884 6 D CB 0.125 40.964 40.800 0.065 0.000 0.915 6 D HN 0.470 nan 8.370 nan 0.000 0.526 7 I N -2.646 117.983 120.570 0.098 0.000 3.042 7 I HA 0.478 4.641 4.170 -0.013 0.000 0.310 7 I C -0.389 175.790 176.117 0.104 0.000 1.117 7 I CA -0.958 60.386 61.300 0.074 0.000 1.003 7 I CB 2.460 40.489 38.000 0.048 0.000 1.228 7 I HN -0.277 nan 8.210 nan 0.000 0.443 8 S N 2.062 117.811 115.700 0.081 0.000 2.671 8 S HA 0.482 4.944 4.470 -0.013 0.000 0.299 8 S C 0.408 175.077 174.600 0.114 0.000 1.116 8 S CA -0.606 57.662 58.200 0.114 0.000 0.912 8 S CB 1.467 64.725 63.200 0.097 0.000 1.130 8 S HN 0.824 nan 8.310 nan 0.000 0.501 9 F N 1.789 121.753 119.950 0.023 0.000 2.120 9 F HA -0.049 4.467 4.527 -0.018 0.000 0.300 9 F C 2.427 178.236 175.800 0.015 0.000 1.095 9 F CA 2.017 60.023 58.000 0.010 0.000 1.249 9 F CB -0.982 38.021 39.000 0.005 0.000 0.995 9 F HN 0.773 nan 8.300 nan 0.000 0.480 10 A N 0.075 122.842 122.820 -0.088 0.000 1.940 10 A HA -0.226 4.087 4.320 -0.013 0.000 0.219 10 A C 2.012 179.488 177.584 -0.180 0.000 1.176 10 A CA 2.029 53.964 52.037 -0.170 0.000 0.631 10 A CB -1.025 17.965 19.000 -0.016 0.000 0.814 10 A HN 0.494 nan 8.150 nan 0.000 0.446 11 D N -0.252 120.085 120.400 -0.104 0.000 2.144 11 D HA -0.099 4.533 4.640 -0.013 0.000 0.199 11 D C 2.063 178.298 176.300 -0.108 0.000 0.984 11 D CA 1.504 55.460 54.000 -0.073 0.000 0.834 11 D CB -0.359 40.428 40.800 -0.022 0.000 0.955 11 D HN 0.282 nan 8.370 nan 0.000 0.465 12 V N 1.021 120.830 119.914 -0.175 0.000 2.379 12 V HA -0.187 3.925 4.120 -0.013 0.000 0.245 12 V C 2.472 178.429 176.094 -0.228 0.000 1.044 12 V CA 1.521 63.714 62.300 -0.179 0.000 1.036 12 V CB -0.446 31.275 31.823 -0.170 0.000 0.664 12 V HN 0.173 nan 8.190 nan 0.000 0.453 13 E N 0.664 120.605 120.200 -0.431 0.000 2.058 13 E HA -0.306 4.036 4.350 -0.013 0.000 0.194 13 E C 2.315 178.848 176.600 -0.111 0.000 0.997 13 E CA 1.829 58.035 56.400 -0.323 0.000 0.801 13 E CB -0.128 29.281 29.700 -0.485 0.000 0.746 13 E HN 0.573 nan 8.360 nan 0.000 0.450 14 K N 0.163 120.496 120.400 -0.113 0.000 2.032 14 K HA -0.188 4.124 4.320 -0.013 0.000 0.209 14 K C 2.068 178.661 176.600 -0.011 0.000 1.048 14 K CA 1.388 57.646 56.287 -0.049 0.000 0.927 14 K CB -0.268 32.203 32.500 -0.047 0.000 0.712 14 K HN 0.165 nan 8.250 nan 0.000 0.441 15 A N 0.770 123.586 122.820 -0.007 0.000 1.908 15 A HA -0.250 4.063 4.320 -0.013 0.000 0.218 15 A C 2.102 179.741 177.584 0.091 0.000 1.181 15 A CA 1.856 53.912 52.037 0.031 0.000 0.627 15 A CB -1.054 17.961 19.000 0.025 0.000 0.818 15 A HN 0.617 nan 8.150 nan 0.000 0.445 16 H N -0.617 118.430 119.070 -0.038 0.000 2.321 16 H HA -0.089 4.459 4.556 -0.013 0.000 0.300 16 H C 2.029 177.351 175.328 -0.010 0.000 1.087 16 H CA 1.564 57.601 56.048 -0.018 0.000 1.319 16 H CB -0.060 29.686 29.762 -0.027 0.000 1.379 16 H HN 0.493 nan 8.280 nan 0.000 0.501 17 I N 0.951 121.526 120.570 0.008 0.000 2.286 17 I HA -0.284 3.878 4.170 -0.013 0.000 0.248 17 I C 1.828 177.923 176.117 -0.036 0.000 1.115 17 I CA 0.974 62.242 61.300 -0.055 0.000 1.392 17 I CB -0.258 37.724 38.000 -0.030 0.000 1.065 17 I HN 0.298 nan 8.210 nan 0.000 0.418 18 N N 0.844 119.541 118.700 -0.005 0.000 2.457 18 N HA -0.028 4.704 4.740 -0.013 0.000 0.180 18 N C 1.635 177.149 175.510 0.007 0.000 1.050 18 N CA 1.106 54.156 53.050 0.001 0.000 0.906 18 N CB 0.131 38.623 38.487 0.007 0.000 0.968 18 N HN 0.591 nan 8.380 nan 0.000 0.445 19 I N -1.898 118.683 120.570 0.019 0.000 4.323 19 I HA 0.188 4.350 4.170 -0.013 0.000 0.328 19 I C 1.938 178.064 176.117 0.014 0.000 1.310 19 I CA -0.170 61.149 61.300 0.032 0.000 1.186 19 I CB 0.133 38.175 38.000 0.071 0.000 1.130 19 I HN -0.142 nan 8.210 nan 0.000 0.411 20 R N 1.225 121.701 120.500 -0.040 0.000 2.127 20 R HA -0.117 4.216 4.340 -0.013 0.000 0.238 20 R C 0.805 177.085 176.300 -0.032 0.000 1.134 20 R CA 1.858 57.908 56.100 -0.083 0.000 0.975 20 R CB -0.897 29.239 30.300 -0.273 0.000 0.865 20 R HN 0.321 nan 8.270 nan 0.000 0.447 21 D N 0.472 120.857 120.400 -0.024 0.000 2.371 21 D HA -0.010 4.623 4.640 -0.013 0.000 0.221 21 D C 0.678 176.986 176.300 0.012 0.000 0.986 21 D CA 0.832 54.830 54.000 -0.004 0.000 0.899 21 D CB 0.349 41.145 40.800 -0.007 0.000 0.902 21 D HN 0.271 nan 8.370 nan 0.000 0.530 22 S N -0.226 115.481 115.700 0.011 0.000 2.603 22 S HA 0.210 4.673 4.470 -0.013 0.000 0.232 22 S C 0.848 175.440 174.600 -0.013 0.000 1.016 22 S CA -0.489 57.721 58.200 0.017 0.000 0.976 22 S CB 0.927 64.143 63.200 0.027 0.000 0.921 22 S HN 0.306 nan 8.310 nan 0.000 0.516 23 I N -1.439 119.116 120.570 -0.024 0.000 3.206 23 I HA 0.618 4.780 4.170 -0.013 0.000 0.313 23 I C -0.872 175.219 176.117 -0.043 0.000 1.103 23 I CA -1.273 59.976 61.300 -0.084 0.000 0.985 23 I CB 1.243 39.252 38.000 0.016 0.000 1.240 23 I HN -0.075 nan 8.210 nan 0.000 0.464 24 H N 1.962 121.085 119.070 0.088 0.000 2.502 24 H HA 0.382 4.931 4.556 -0.012 0.000 0.327 24 H C -0.577 174.818 175.328 0.111 0.000 1.099 24 H CA -0.820 55.282 56.048 0.091 0.000 1.323 24 H CB 1.827 31.649 29.762 0.100 0.000 1.450 24 H HN 0.466 nan 8.280 nan 0.000 0.502 25 L N 4.422 125.783 121.223 0.230 0.000 2.448 25 L HA 0.098 4.431 4.340 -0.013 0.000 0.278 25 L C 0.310 177.292 176.870 0.186 0.000 1.201 25 L CA -0.289 54.660 54.840 0.183 0.000 1.036 25 L CB -0.837 41.303 42.059 0.135 0.000 1.325 25 L HN 0.683 nan 8.230 nan 0.000 0.441 26 T N 3.859 118.542 114.554 0.216 0.000 2.926 26 T HA 0.390 4.732 4.350 -0.013 0.000 0.307 26 T C -2.276 172.547 174.700 0.205 0.000 1.059 26 T CA -1.266 60.979 62.100 0.241 0.000 1.122 26 T CB 0.335 69.361 68.868 0.262 0.000 0.972 26 T HN 0.509 nan 8.240 nan 0.000 0.545 27 P HA 0.302 nan 4.420 nan 0.000 0.274 27 P C -0.844 176.579 177.300 0.205 0.000 1.246 27 P CA -0.598 62.622 63.100 0.200 0.000 0.795 27 P CB 0.638 32.465 31.700 0.212 0.000 1.006 28 V N 2.522 122.549 119.914 0.189 0.000 2.357 28 V HA 0.226 4.338 4.120 -0.013 0.000 0.284 28 V C 0.365 176.608 176.094 0.249 0.000 1.018 28 V CA -0.401 62.031 62.300 0.220 0.000 0.841 28 V CB 0.841 32.785 31.823 0.201 0.000 0.991 28 V HN 0.352 nan 8.190 nan 0.000 0.437 29 L N 4.492 125.881 121.223 0.277 0.000 2.332 29 L HA 0.847 5.179 4.340 -0.013 0.000 0.269 29 L C 0.546 177.593 176.870 0.294 0.000 1.016 29 L CA 0.081 55.065 54.840 0.241 0.000 0.809 29 L CB 2.176 44.348 42.059 0.188 0.000 1.280 29 L HN 0.844 nan 8.230 nan 0.000 0.447 30 T N -2.722 111.938 114.554 0.177 0.000 2.916 30 T HA 0.770 5.112 4.350 -0.013 0.000 0.292 30 T C -0.632 174.112 174.700 0.073 0.000 1.064 30 T CA -0.813 61.364 62.100 0.128 0.000 1.011 30 T CB 1.685 70.524 68.868 -0.048 0.000 1.152 30 T HN 0.471 nan 8.240 nan 0.000 0.510 31 S N 0.045 115.791 115.700 0.077 0.000 2.736 31 S HA 0.440 4.902 4.470 -0.013 0.000 0.285 31 S C 1.164 175.769 174.600 0.008 0.000 1.163 31 S CA -0.078 58.128 58.200 0.010 0.000 1.025 31 S CB 1.143 64.309 63.200 -0.057 0.000 1.030 31 S HN 1.031 nan 8.310 nan 0.000 0.486 32 S N 4.890 120.584 115.700 -0.010 0.000 2.368 32 S HA -0.116 4.347 4.470 -0.013 0.000 0.225 32 S C 1.737 176.332 174.600 -0.008 0.000 1.030 32 S CA 1.161 59.354 58.200 -0.012 0.000 0.999 32 S CB -0.651 62.543 63.200 -0.010 0.000 0.844 32 S HN 0.732 nan 8.310 nan 0.000 0.459 33 I N 1.203 121.767 120.570 -0.009 0.000 2.252 33 I HA -0.014 4.148 4.170 -0.013 0.000 0.245 33 I C 1.850 177.966 176.117 -0.002 0.000 1.102 33 I CA 1.030 62.325 61.300 -0.009 0.000 1.385 33 I CB -0.411 37.581 38.000 -0.014 0.000 1.064 33 I HN 0.183 nan 8.210 nan 0.000 0.414 34 L N 0.618 121.847 121.223 0.010 0.000 2.156 34 L HA -0.121 4.211 4.340 -0.013 0.000 0.208 34 L C 2.166 179.056 176.870 0.033 0.000 1.095 34 L CA 1.315 56.179 54.840 0.040 0.000 0.770 34 L CB -1.398 40.731 42.059 0.117 0.000 0.914 34 L HN 0.246 nan 8.230 nan 0.000 0.439 35 N N -0.493 118.217 118.700 0.018 0.000 2.120 35 N HA -0.235 4.497 4.740 -0.013 0.000 0.188 35 N C 1.835 177.341 175.510 -0.007 0.000 1.024 35 N CA 1.113 54.156 53.050 -0.012 0.000 0.852 35 N CB -0.258 38.207 38.487 -0.036 0.000 1.003 35 N HN 0.480 nan 8.380 nan 0.000 0.424 36 Q N 0.359 120.156 119.800 -0.005 0.000 2.084 36 Q HA -0.035 4.297 4.340 -0.013 0.000 0.202 36 Q C 1.890 177.888 176.000 -0.002 0.000 0.978 36 Q CA 0.944 56.745 55.803 -0.003 0.000 0.844 36 Q CB -0.058 28.678 28.738 -0.003 0.000 0.898 36 Q HN 0.350 nan 8.270 nan 0.000 0.426 37 L N 0.154 121.376 121.223 -0.003 0.000 2.141 37 L HA -0.106 4.226 4.340 -0.013 0.000 0.209 37 L C 2.419 179.286 176.870 -0.005 0.000 1.094 37 L CA 1.608 56.445 54.840 -0.005 0.000 0.763 37 L CB -0.252 41.802 42.059 -0.009 0.000 0.908 37 L HN 0.438 nan 8.230 nan 0.000 0.437 38 T N -5.142 109.409 114.554 -0.006 0.000 3.014 38 T HA 0.204 4.546 4.350 -0.013 0.000 0.250 38 T C 1.528 176.237 174.700 0.015 0.000 1.060 38 T CA 0.457 62.555 62.100 -0.004 0.000 1.040 38 T CB 0.592 69.442 68.868 -0.030 0.000 0.971 38 T HN 0.358 nan 8.240 nan 0.000 0.497 39 G N 2.286 111.092 108.800 0.009 0.000 2.166 39 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.260 39 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.260 39 G C 0.185 175.098 174.900 0.021 0.000 0.986 39 G CA 0.223 45.332 45.100 0.014 0.000 0.683 39 G HN 0.658 nan 8.290 nan 0.000 0.527 40 R N -0.829 119.682 120.500 0.018 0.000 2.875 40 R HA 0.513 4.845 4.340 -0.013 0.000 0.251 40 R C -0.683 175.611 176.300 -0.009 0.000 1.123 40 R CA -1.195 54.921 56.100 0.028 0.000 1.064 40 R CB 0.449 30.780 30.300 0.051 0.000 1.205 40 R HN 0.103 nan 8.270 nan 0.000 0.503 41 N N 1.187 119.888 118.700 0.001 0.000 2.527 41 N HA 0.270 5.003 4.740 -0.013 0.000 0.236 41 N C -1.000 174.401 175.510 -0.181 0.000 0.999 41 N CA -0.180 52.824 53.050 -0.077 0.000 0.935 41 N CB 0.326 38.839 38.487 0.044 0.000 1.132 41 N HN 0.365 nan 8.380 nan 0.000 0.511 42 L N 2.702 123.712 121.223 -0.354 0.000 2.343 42 L HA 0.590 4.923 4.340 -0.013 0.000 0.275 42 L C -0.606 175.801 176.870 -0.771 0.000 1.056 42 L CA -0.735 53.844 54.840 -0.434 0.000 0.804 42 L CB 0.836 42.668 42.059 -0.379 0.000 1.203 42 L HN 0.326 nan 8.230 nan 0.000 0.440 43 F N 1.117 120.812 119.950 -0.425 0.000 2.561 43 F HA 0.466 4.985 4.527 -0.012 0.000 0.313 43 F C -0.635 174.893 175.800 -0.454 0.000 1.126 43 F CA -0.366 57.488 58.000 -0.244 0.000 0.918 43 F CB 1.681 40.614 39.000 -0.111 0.000 1.199 43 F HN 0.103 nan 8.300 nan 0.000 0.444 44 F N 2.297 122.335 119.950 0.146 0.000 2.375 44 F HA 0.419 4.938 4.527 -0.012 0.000 0.361 44 F C 0.051 175.901 175.800 0.083 0.000 1.117 44 F CA -1.083 56.963 58.000 0.077 0.000 1.037 44 F CB 1.530 40.546 39.000 0.027 0.000 1.192 44 F HN 0.179 nan 8.300 nan 0.000 0.452 45 K N 3.066 123.568 120.400 0.171 0.000 2.310 45 K HA 0.282 4.594 4.320 -0.013 0.000 0.290 45 K C -0.793 175.874 176.600 0.111 0.000 1.077 45 K CA -0.136 56.227 56.287 0.127 0.000 0.922 45 K CB 0.168 32.709 32.500 0.068 0.000 1.057 45 K HN 0.714 nan 8.250 nan 0.000 0.479 46 C N 6.187 125.550 119.300 0.106 0.000 2.861 46 C HA 0.174 4.626 4.460 -0.013 0.000 0.542 46 C C 1.019 176.003 174.990 -0.009 0.000 1.074 46 C CA -0.652 58.349 59.018 -0.027 0.000 1.232 46 C CB -1.265 26.425 27.740 -0.083 0.000 1.433 46 C HN 0.809 nan 8.230 nan 0.000 0.606 47 E N 1.155 121.387 120.200 0.052 0.000 2.409 47 E HA -0.133 4.210 4.350 -0.013 0.000 0.198 47 E C 2.073 178.727 176.600 0.090 0.000 1.024 47 E CA 0.591 57.067 56.400 0.127 0.000 0.861 47 E CB -0.055 29.768 29.700 0.206 0.000 0.788 47 E HN 0.899 nan 8.360 nan 0.000 0.521 48 L N -2.208 118.986 121.223 -0.048 0.000 2.261 48 L HA -0.073 4.259 4.340 -0.013 0.000 0.216 48 L C 1.590 178.472 176.870 0.019 0.000 1.114 48 L CA 1.249 56.046 54.840 -0.071 0.000 0.777 48 L CB -0.509 41.439 42.059 -0.185 0.000 0.910 48 L HN -0.147 nan 8.230 nan 0.000 0.440 49 F N 0.132 120.154 119.950 0.120 0.000 2.765 49 F HA 0.268 4.788 4.527 -0.013 0.000 0.302 49 F C 1.473 177.392 175.800 0.198 0.000 1.111 49 F CA -0.783 57.287 58.000 0.117 0.000 1.359 49 F CB -0.754 38.296 39.000 0.084 0.000 1.097 49 F HN 0.207 nan 8.300 nan 0.000 0.577 50 Q N 1.498 121.493 119.800 0.325 0.000 2.454 50 Q HA 0.096 4.429 4.340 -0.013 0.000 0.247 50 Q C 0.079 176.159 176.000 0.134 0.000 1.028 50 Q CA 0.030 55.981 55.803 0.246 0.000 0.910 50 Q CB 0.516 29.348 28.738 0.156 0.000 1.276 50 Q HN 0.164 nan 8.270 nan 0.000 0.489 51 K N 1.401 121.767 120.400 -0.057 0.000 2.511 51 K HA -0.036 4.276 4.320 -0.013 0.000 0.280 51 K C 0.355 176.839 176.600 -0.194 0.000 1.008 51 K CA 1.100 57.273 56.287 -0.189 0.000 1.050 51 K CB -0.107 32.167 32.500 -0.376 0.000 0.889 51 K HN 1.016 nan 8.250 nan 0.000 0.484 52 T N -0.919 113.531 114.554 -0.174 0.000 6.412 52 T HA -0.222 4.121 4.350 -0.013 0.000 0.279 52 T C 0.970 175.664 174.700 -0.010 0.000 2.177 52 T CA 1.511 63.548 62.100 -0.105 0.000 3.599 52 T CB -2.119 66.589 68.868 -0.266 0.000 1.259 52 T HN 1.356 nan 8.240 nan 0.000 1.146 53 G N -0.471 108.342 108.800 0.022 0.000 2.176 53 G HA2 0.206 4.158 3.960 -0.013 0.000 0.232 53 G HA3 0.206 4.158 3.960 -0.013 0.000 0.232 53 G C 0.400 175.327 174.900 0.045 0.000 0.986 53 G CA 0.996 46.131 45.100 0.059 0.000 0.643 53 G HN 2.608 nan 8.290 nan 0.000 0.522 54 S N -1.223 114.481 115.700 0.007 0.000 2.643 54 S HA 0.661 5.124 4.470 -0.013 0.000 0.270 54 S C 0.712 175.305 174.600 -0.012 0.000 1.166 54 S CA 0.035 58.233 58.200 -0.002 0.000 0.815 54 S CB 0.448 63.577 63.200 -0.119 0.000 1.139 54 S HN 1.373 nan 8.310 nan 0.000 0.472 55 F N 0.649 120.628 119.950 0.048 0.000 2.546 55 F HA 0.354 4.873 4.527 -0.014 0.000 0.298 55 F C 1.745 177.575 175.800 0.051 0.000 1.120 55 F CA 0.341 58.371 58.000 0.050 0.000 1.456 55 F CB -0.417 38.613 39.000 0.049 0.000 1.088 55 F HN 0.384 nan 8.300 nan 0.000 0.572 56 K N 0.987 120.961 120.400 -0.710 0.000 2.280 56 K HA -0.139 4.173 4.320 -0.013 0.000 0.202 56 K C 1.953 178.477 176.600 -0.127 0.000 1.047 56 K CA 0.822 56.823 56.287 -0.478 0.000 0.942 56 K CB -0.687 31.572 32.500 -0.400 0.000 0.739 56 K HN 0.413 nan 8.250 nan 0.000 0.457 57 I N 1.782 122.294 120.570 -0.096 0.000 2.423 57 I HA -0.261 3.901 4.170 -0.013 0.000 0.254 57 I C 2.013 178.148 176.117 0.031 0.000 1.151 57 I CA 1.249 62.526 61.300 -0.038 0.000 1.421 57 I CB -0.073 37.890 38.000 -0.062 0.000 1.079 57 I HN 0.058 nan 8.210 nan 0.000 0.431 58 R N -0.252 120.297 120.500 0.081 0.000 2.070 58 R HA -0.078 4.255 4.340 -0.013 0.000 0.232 58 R C 2.355 178.721 176.300 0.110 0.000 1.138 58 R CA 1.477 57.648 56.100 0.118 0.000 0.936 58 R CB -1.234 29.172 30.300 0.176 0.000 0.839 58 R HN 0.480 nan 8.270 nan 0.000 0.429 59 G N 0.599 109.480 108.800 0.135 0.000 2.422 59 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.218 59 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.218 59 G C 1.546 176.516 174.900 0.118 0.000 1.146 59 G CA 0.782 45.960 45.100 0.131 0.000 0.769 59 G HN 0.417 nan 8.290 nan 0.000 0.547 60 A N 0.567 123.444 122.820 0.096 0.000 1.873 60 A HA 0.134 4.446 4.320 -0.013 0.000 0.215 60 A C 2.432 180.029 177.584 0.021 0.000 1.186 60 A CA 1.190 53.249 52.037 0.038 0.000 0.616 60 A CB -0.419 18.535 19.000 -0.076 0.000 0.823 60 A HN 0.338 nan 8.150 nan 0.000 0.442 61 L N -0.526 120.715 121.223 0.029 0.000 2.046 61 L HA -0.206 4.126 4.340 -0.013 0.000 0.208 61 L C 2.532 179.418 176.870 0.027 0.000 1.077 61 L CA 1.653 56.508 54.840 0.024 0.000 0.747 61 L CB -0.566 41.516 42.059 0.037 0.000 0.896 61 L HN 0.480 nan 8.230 nan 0.000 0.432 62 N N 0.059 118.786 118.700 0.045 0.000 2.120 62 N HA -0.176 4.557 4.740 -0.013 0.000 0.188 62 N C 1.742 177.274 175.510 0.036 0.000 1.024 62 N CA 1.544 54.619 53.050 0.042 0.000 0.852 62 N CB -0.044 38.474 38.487 0.052 0.000 1.003 62 N HN 0.307 nan 8.380 nan 0.000 0.424 63 A N -0.265 122.584 122.820 0.047 0.000 1.898 63 A HA -0.039 4.274 4.320 -0.013 0.000 0.216 63 A C 2.406 180.007 177.584 0.028 0.000 1.181 63 A CA 1.453 53.517 52.037 0.046 0.000 0.620 63 A CB -0.824 18.220 19.000 0.073 0.000 0.819 63 A HN 0.161 nan 8.150 nan 0.000 0.442 64 V N -0.006 119.917 119.914 0.015 0.000 2.343 64 V HA -0.235 3.878 4.120 -0.013 0.000 0.247 64 V C 2.540 178.632 176.094 -0.003 0.000 1.051 64 V CA 2.203 64.501 62.300 -0.002 0.000 1.036 64 V CB -0.782 31.026 31.823 -0.025 0.000 0.654 64 V HN 0.518 nan 8.190 nan 0.000 0.451 65 R N -0.290 120.209 120.500 -0.001 0.000 2.235 65 R HA -0.003 4.329 4.340 -0.013 0.000 0.213 65 R C 2.216 178.518 176.300 0.003 0.000 1.059 65 R CA 0.962 57.061 56.100 -0.002 0.000 0.997 65 R CB -0.209 30.090 30.300 -0.001 0.000 0.884 65 R HN 0.381 nan 8.270 nan 0.000 0.462 66 S N 0.634 116.339 115.700 0.010 0.000 2.562 66 S HA 0.101 4.564 4.470 -0.013 0.000 0.221 66 S C 1.583 176.189 174.600 0.010 0.000 0.975 66 S CA 0.414 58.620 58.200 0.011 0.000 0.918 66 S CB 0.126 63.337 63.200 0.017 0.000 0.772 66 S HN 0.222 nan 8.310 nan 0.000 0.531 67 L N 0.677 121.905 121.223 0.008 0.000 2.179 67 L HA 0.079 4.411 4.340 -0.013 0.000 0.208 67 L C 1.021 177.893 176.870 0.003 0.000 1.096 67 L CA 0.290 55.134 54.840 0.007 0.000 0.779 67 L CB -0.578 41.485 42.059 0.007 0.000 0.922 67 L HN 0.115 nan 8.230 nan 0.000 0.443 75 K N 2.128 122.528 120.400 0.000 0.000 2.126 75 K HA 0.368 4.680 4.320 -0.013 0.000 0.257 75 K C -2.135 174.468 176.600 0.004 0.000 1.007 75 K CA -1.625 54.662 56.287 0.000 0.000 0.928 75 K CB 0.417 32.915 32.500 -0.003 0.000 1.013 75 K HN 0.250 nan 8.250 nan 0.000 0.473 76 P HA 0.010 nan 4.420 nan 0.000 0.267 76 P C -0.068 177.243 177.300 0.019 0.000 1.200 76 P CA 0.054 63.161 63.100 0.012 0.000 0.772 76 P CB 0.562 32.270 31.700 0.013 0.000 0.855 77 K N 0.960 121.374 120.400 0.023 0.000 2.097 77 K HA 0.177 4.489 4.320 -0.013 0.000 0.205 77 K C 0.616 177.256 176.600 0.066 0.000 1.050 77 K CA 1.109 57.417 56.287 0.035 0.000 0.938 77 K CB 0.060 32.575 32.500 0.025 0.000 0.718 77 K HN 0.619 nan 8.250 nan 0.000 0.442 78 A N 0.004 122.867 122.820 0.072 0.000 2.597 78 A HA 0.445 4.757 4.320 -0.013 0.000 0.292 78 A C -1.298 176.341 177.584 0.091 0.000 1.057 78 A CA -0.938 51.175 52.037 0.127 0.000 0.674 78 A CB 1.059 20.210 19.000 0.252 0.000 1.278 78 A HN -0.048 nan 8.150 nan 0.000 0.416 79 V N -0.841 119.132 119.914 0.098 0.000 2.630 79 V HA 0.943 5.055 4.120 -0.013 0.000 0.305 79 V C -0.397 175.764 176.094 0.111 0.000 1.046 79 V CA -0.698 61.645 62.300 0.070 0.000 0.934 79 V CB 1.224 33.062 31.823 0.025 0.000 1.003 79 V HN 1.049 nan 8.190 nan 0.000 0.451 80 V N 2.696 122.659 119.914 0.081 0.000 2.876 80 V HA 0.869 4.981 4.120 -0.013 0.000 0.312 80 V C -0.024 176.103 176.094 0.056 0.000 1.085 80 V CA 0.036 62.390 62.300 0.090 0.000 0.945 80 V CB 1.984 33.843 31.823 0.061 0.000 1.017 80 V HN 1.292 nan 8.190 nan 0.000 0.428 81 T N 1.173 115.756 114.554 0.049 0.000 2.739 81 T HA 0.600 4.942 4.350 -0.013 0.000 0.303 81 T C -1.801 172.912 174.700 0.022 0.000 1.389 81 T CA -0.507 61.588 62.100 -0.008 0.000 1.001 81 T CB 1.553 70.446 68.868 0.041 0.000 1.436 81 T HN 1.112 nan 8.240 nan 0.000 0.500 82 H N -0.496 118.577 119.070 0.006 0.000 2.569 82 H HA 0.896 5.444 4.556 -0.013 0.000 0.357 82 H C -0.577 174.760 175.328 0.015 0.000 1.153 82 H CA -0.830 55.219 56.048 0.003 0.000 1.193 82 H CB 1.728 31.476 29.762 -0.024 0.000 1.602 82 H HN 0.517 nan 8.280 nan 0.000 0.523 83 S N 0.612 116.419 115.700 0.177 0.000 2.542 83 S HA 0.232 4.694 4.470 -0.013 0.000 0.276 83 S C 0.399 175.075 174.600 0.127 0.000 1.148 83 S CA -0.179 58.099 58.200 0.130 0.000 0.886 83 S CB 0.787 64.053 63.200 0.110 0.000 1.109 83 S HN 0.985 nan 8.310 nan 0.000 0.458 84 S N 2.368 118.133 115.700 0.108 0.000 2.561 84 S HA 0.385 4.847 4.470 -0.013 0.000 0.225 84 S C 1.375 176.028 174.600 0.089 0.000 0.977 84 S CA 1.040 59.298 58.200 0.096 0.000 0.926 84 S CB 0.101 63.350 63.200 0.081 0.000 0.769 84 S HN 1.853 nan 8.310 nan 0.000 0.533 85 G N 1.377 110.225 108.800 0.079 0.000 3.675 85 G HA2 -0.173 3.780 3.960 -0.013 0.000 0.206 85 G HA3 -0.173 3.780 3.960 -0.013 0.000 0.206 85 G C 0.833 175.755 174.900 0.036 0.000 1.086 85 G CA 0.111 45.252 45.100 0.068 0.000 0.894 85 G HN 0.313 nan 8.290 nan 0.000 0.412 86 N N 0.550 119.262 118.700 0.020 0.000 2.135 86 N HA -0.002 4.730 4.740 -0.013 0.000 0.186 86 N C 1.677 177.149 175.510 -0.063 0.000 1.027 86 N CA 1.720 54.749 53.050 -0.035 0.000 0.849 86 N CB -0.567 37.876 38.487 -0.073 0.000 1.002 86 N HN 0.586 nan 8.380 nan 0.000 0.425 87 H N -0.002 118.990 119.070 -0.129 0.000 2.387 87 H HA 0.028 4.576 4.556 -0.013 0.000 0.299 87 H C 1.939 177.207 175.328 -0.101 0.000 1.090 87 H CA 1.919 57.886 56.048 -0.135 0.000 1.332 87 H CB -0.554 29.132 29.762 -0.127 0.000 1.386 87 H HN 0.222 nan 8.280 nan 0.000 0.516 88 G N -0.143 108.599 108.800 -0.097 0.000 2.446 88 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.217 88 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.217 88 G C 1.577 176.385 174.900 -0.154 0.000 1.168 88 G CA 0.824 45.850 45.100 -0.124 0.000 0.771 88 G HN 0.485 nan 8.290 nan 0.000 0.551 89 Q N 0.131 119.861 119.800 -0.116 0.000 2.084 89 Q HA -0.006 4.327 4.340 -0.013 0.000 0.202 89 Q C 3.032 178.825 176.000 -0.345 0.000 0.978 89 Q CA 1.315 57.016 55.803 -0.171 0.000 0.844 89 Q CB -0.270 28.426 28.738 -0.069 0.000 0.898 89 Q HN 0.482 nan 8.270 nan 0.000 0.426 90 A N 0.718 123.369 122.820 -0.282 0.000 1.898 90 A HA -0.169 4.144 4.320 -0.013 0.000 0.216 90 A C 2.035 179.478 177.584 -0.236 0.000 1.181 90 A CA 1.138 53.021 52.037 -0.256 0.000 0.620 90 A CB -0.603 18.271 19.000 -0.210 0.000 0.819 90 A HN 0.344 nan 8.150 nan 0.000 0.442 91 L N -0.223 120.789 121.223 -0.351 0.000 2.056 91 L HA -0.098 4.234 4.340 -0.013 0.000 0.207 91 L C 2.458 179.210 176.870 -0.197 0.000 1.078 91 L CA 2.749 57.401 54.840 -0.313 0.000 0.749 91 L CB -0.963 40.820 42.059 -0.459 0.000 0.901 91 L HN 0.371 nan 8.230 nan 0.000 0.433 92 T N -1.428 113.010 114.554 -0.195 0.000 2.708 92 T HA -0.259 4.083 4.350 -0.013 0.000 0.266 92 T C 1.655 176.274 174.700 -0.135 0.000 1.037 92 T CA 1.924 63.943 62.100 -0.135 0.000 1.146 92 T CB -0.604 68.212 68.868 -0.086 0.000 0.865 92 T HN 0.489 nan 8.240 nan 0.000 0.435 93 Y N 2.134 122.201 120.300 -0.389 0.000 2.145 93 Y HA -0.079 4.463 4.550 -0.013 0.000 0.286 93 Y C 2.557 178.349 175.900 -0.179 0.000 1.145 93 Y CA 1.106 58.997 58.100 -0.348 0.000 1.148 93 Y CB -0.784 37.340 38.460 -0.559 0.000 0.981 93 Y HN 0.175 nan 8.280 nan 0.000 0.507 94 A N 0.489 123.226 122.820 -0.140 0.000 1.902 94 A HA -0.141 4.171 4.320 -0.013 0.000 0.217 94 A C 2.411 179.887 177.584 -0.179 0.000 1.181 94 A CA 2.073 54.013 52.037 -0.163 0.000 0.623 94 A CB -1.535 17.426 19.000 -0.064 0.000 0.818 94 A HN 0.632 nan 8.150 nan 0.000 0.443 95 A N -0.494 122.241 122.820 -0.141 0.000 1.930 95 A HA -0.126 4.187 4.320 -0.013 0.000 0.217 95 A C 2.124 179.638 177.584 -0.117 0.000 1.175 95 A CA 1.861 53.835 52.037 -0.105 0.000 0.627 95 A CB -0.421 18.532 19.000 -0.078 0.000 0.815 95 A HN 0.540 nan 8.150 nan 0.000 0.443 96 K N -0.138 120.173 120.400 -0.148 0.000 2.097 96 K HA -0.061 4.251 4.320 -0.013 0.000 0.206 96 K C 1.753 178.255 176.600 -0.163 0.000 1.049 96 K CA 1.214 57.422 56.287 -0.132 0.000 0.933 96 K CB -0.326 32.111 32.500 -0.105 0.000 0.717 96 K HN 0.500 nan 8.250 nan 0.000 0.442 97 L N 0.868 121.937 121.223 -0.256 0.000 2.187 97 L HA -0.162 4.170 4.340 -0.013 0.000 0.213 97 L C 1.573 178.365 176.870 -0.131 0.000 1.100 97 L CA 1.038 55.742 54.840 -0.228 0.000 0.765 97 L CB -0.203 41.678 42.059 -0.297 0.000 0.904 97 L HN 0.184 nan 8.230 nan 0.000 0.437 98 E N -0.178 119.956 120.200 -0.109 0.000 2.476 98 E HA 0.127 4.469 4.350 -0.013 0.000 0.196 98 E C 1.285 177.853 176.600 -0.053 0.000 1.029 98 E CA 0.654 57.012 56.400 -0.070 0.000 0.896 98 E CB 0.603 30.268 29.700 -0.058 0.000 1.012 98 E HN 0.397 nan 8.360 nan 0.000 0.475 99 G N 2.167 110.932 108.800 -0.059 0.000 2.221 99 G HA2 -0.288 3.664 3.960 -0.013 0.000 0.265 99 G HA3 -0.288 3.664 3.960 -0.013 0.000 0.265 99 G C 0.175 175.055 174.900 -0.032 0.000 1.041 99 G CA 0.226 45.301 45.100 -0.042 0.000 0.807 99 G HN 0.281 nan 8.290 nan 0.000 0.502 100 I N 1.627 122.174 120.570 -0.038 0.000 2.339 100 I HA 0.319 4.482 4.170 -0.013 0.000 0.290 100 I C -1.681 174.420 176.117 -0.027 0.000 0.994 100 I CA -2.578 58.710 61.300 -0.021 0.000 1.191 100 I CB 1.755 39.744 38.000 -0.018 0.000 1.343 100 I HN -0.103 nan 8.210 nan 0.000 0.458 101 P HA 0.220 nan 4.420 nan 0.000 0.270 101 P C -0.993 176.283 177.300 -0.040 0.000 1.223 101 P CA -0.330 62.740 63.100 -0.050 0.000 0.785 101 P CB 0.885 32.563 31.700 -0.036 0.000 0.923 102 A N 1.836 124.570 122.820 -0.143 0.000 2.393 102 A HA 0.662 4.974 4.320 -0.013 0.000 0.306 102 A C -1.649 175.788 177.584 -0.244 0.000 1.050 102 A CA -0.528 51.455 52.037 -0.090 0.000 0.724 102 A CB 0.880 19.831 19.000 -0.083 0.000 1.248 102 A HN 0.458 nan 8.150 nan 0.000 0.424 103 Y N 2.645 122.928 120.300 -0.028 0.000 2.328 103 Y HA 0.511 5.053 4.550 -0.013 0.000 0.336 103 Y C -0.137 175.746 175.900 -0.028 0.000 0.960 103 Y CA -0.780 57.303 58.100 -0.029 0.000 1.134 103 Y CB 1.699 40.147 38.460 -0.020 0.000 1.166 103 Y HN 0.419 nan 8.280 nan 0.000 0.464 104 I N 4.853 125.463 120.570 0.066 0.000 2.382 104 I HA 0.268 4.430 4.170 -0.013 0.000 0.286 104 I C -0.448 175.694 176.117 0.041 0.000 1.002 104 I CA -0.974 60.351 61.300 0.041 0.000 1.135 104 I CB 1.220 39.221 38.000 0.002 0.000 1.288 104 I HN 0.262 nan 8.210 nan 0.000 0.448 105 V N 7.404 127.366 119.914 0.081 0.000 2.432 105 V HA 0.362 4.474 4.120 -0.013 0.000 0.271 105 V C 0.239 176.405 176.094 0.120 0.000 1.046 105 V CA -0.373 61.981 62.300 0.090 0.000 0.945 105 V CB 1.692 33.588 31.823 0.122 0.000 0.992 105 V HN 0.473 nan 8.190 nan 0.000 0.471 106 V N 7.471 127.463 119.914 0.129 0.000 2.577 106 V HA 0.396 4.509 4.120 -0.013 0.000 0.303 106 V C -2.488 173.757 176.094 0.253 0.000 1.042 106 V CA -2.159 60.258 62.300 0.195 0.000 0.872 106 V CB 2.298 34.263 31.823 0.236 0.000 0.998 106 V HN 0.664 nan 8.190 nan 0.000 0.423 107 P HA 0.104 nan 4.420 nan 0.000 0.266 107 P C 0.604 177.965 177.300 0.102 0.000 1.195 107 P CA 0.196 63.369 63.100 0.123 0.000 0.768 107 P CB 0.491 32.236 31.700 0.075 0.000 0.838 108 Q N 1.156 120.980 119.800 0.039 0.000 2.248 108 Q HA -0.163 4.169 4.340 -0.013 0.000 0.208 108 Q C 1.278 177.202 176.000 -0.127 0.000 0.984 108 Q CA 2.096 57.825 55.803 -0.122 0.000 0.875 108 Q CB -0.622 28.067 28.738 -0.082 0.000 0.910 108 Q HN 0.617 nan 8.270 nan 0.000 0.433 109 T N -2.821 111.710 114.554 -0.039 0.000 3.163 109 T HA 0.523 4.865 4.350 -0.013 0.000 0.252 109 T C 0.497 175.197 174.700 0.000 0.000 1.056 109 T CA -0.046 62.039 62.100 -0.025 0.000 0.947 109 T CB 0.291 69.156 68.868 -0.005 0.000 1.016 109 T HN 0.212 nan 8.240 nan 0.000 0.554 110 A N 2.791 125.621 122.820 0.016 0.000 2.466 110 A HA 0.511 4.823 4.320 -0.013 0.000 0.238 110 A C -2.231 175.375 177.584 0.036 0.000 1.074 110 A CA -1.217 50.847 52.037 0.046 0.000 0.774 110 A CB -0.337 18.715 19.000 0.086 0.000 1.015 110 A HN 0.273 nan 8.150 nan 0.000 0.498 111 P HA 0.057 nan 4.420 nan 0.000 0.266 111 P C -0.039 177.293 177.300 0.054 0.000 1.195 111 P CA -0.069 63.065 63.100 0.057 0.000 0.768 111 P CB 0.489 32.235 31.700 0.076 0.000 0.838 112 D N 1.238 121.663 120.400 0.042 0.000 2.123 112 D HA -0.166 4.466 4.640 -0.013 0.000 0.196 112 D C 1.774 178.106 176.300 0.055 0.000 0.992 112 D CA 1.390 55.413 54.000 0.040 0.000 0.833 112 D CB -0.824 39.992 40.800 0.027 0.000 0.954 112 D HN 0.480 nan 8.370 nan 0.000 0.455 113 C N 0.788 120.121 119.300 0.055 0.000 2.413 113 C HA -0.030 4.422 4.460 -0.013 0.000 0.277 113 C C 2.282 177.312 174.990 0.067 0.000 1.265 113 C CA 0.363 59.414 59.018 0.054 0.000 1.752 113 C CB -0.913 26.859 27.740 0.053 0.000 1.998 113 C HN 0.153 nan 8.230 nan 0.000 0.489 114 K N 1.071 121.518 120.400 0.078 0.000 2.076 114 K HA -0.030 4.283 4.320 -0.013 0.000 0.204 114 K C 2.367 179.031 176.600 0.107 0.000 1.051 114 K CA 1.256 57.597 56.287 0.090 0.000 0.949 114 K CB -0.148 32.404 32.500 0.087 0.000 0.726 114 K HN 0.558 nan 8.250 nan 0.000 0.443 115 K N 0.973 121.446 120.400 0.122 0.000 2.032 115 K HA -0.119 4.194 4.320 -0.013 0.000 0.209 115 K C 2.108 178.786 176.600 0.130 0.000 1.048 115 K CA 1.267 57.657 56.287 0.170 0.000 0.927 115 K CB -0.191 32.437 32.500 0.214 0.000 0.712 115 K HN 0.067 nan 8.250 nan 0.000 0.441 116 L N 0.456 121.735 121.223 0.094 0.000 2.056 116 L HA -0.151 4.181 4.340 -0.013 0.000 0.207 116 L C 2.618 179.516 176.870 0.047 0.000 1.078 116 L CA 1.033 55.910 54.840 0.062 0.000 0.749 116 L CB -0.586 41.497 42.059 0.040 0.000 0.901 116 L HN 0.209 nan 8.230 nan 0.000 0.433 117 A N 0.293 123.151 122.820 0.062 0.000 1.933 117 A HA -0.170 4.142 4.320 -0.013 0.000 0.218 117 A C 2.233 179.916 177.584 0.166 0.000 1.175 117 A CA 1.431 53.512 52.037 0.074 0.000 0.628 117 A CB -0.638 18.436 19.000 0.123 0.000 0.814 117 A HN 0.338 nan 8.150 nan 0.000 0.444 118 I N -0.569 120.094 120.570 0.155 0.000 2.226 118 I HA -0.336 3.826 4.170 -0.013 0.000 0.245 118 I C 2.802 178.985 176.117 0.109 0.000 1.100 118 I CA 1.673 63.062 61.300 0.150 0.000 1.374 118 I CB -0.341 37.708 38.000 0.081 0.000 1.057 118 I HN 0.442 nan 8.210 nan 0.000 0.413 119 Q N 0.298 120.134 119.800 0.061 0.000 2.119 119 Q HA -0.152 4.180 4.340 -0.013 0.000 0.201 119 Q C 2.454 178.459 176.000 0.008 0.000 0.972 119 Q CA 1.541 57.358 55.803 0.023 0.000 0.847 119 Q CB -0.280 28.470 28.738 0.020 0.000 0.903 119 Q HN 0.575 nan 8.270 nan 0.000 0.433 120 A N 0.200 123.009 122.820 -0.018 0.000 1.940 120 A HA -0.197 4.115 4.320 -0.013 0.000 0.219 120 A C 1.414 178.921 177.584 -0.128 0.000 1.176 120 A CA 1.271 53.245 52.037 -0.105 0.000 0.631 120 A CB -0.729 18.155 19.000 -0.194 0.000 0.814 120 A HN 0.411 nan 8.150 nan 0.000 0.446 121 Y N -0.766 119.538 120.300 0.007 0.000 2.578 121 Y HA 0.276 4.819 4.550 -0.012 0.000 0.297 121 Y C 1.903 177.795 175.900 -0.012 0.000 1.176 121 Y CA 0.508 58.619 58.100 0.019 0.000 1.315 121 Y CB -0.156 38.328 38.460 0.040 0.000 1.031 121 Y HN 0.488 nan 8.280 nan 0.000 0.524 122 G N -0.722 108.127 108.800 0.083 0.000 2.157 122 G HA2 -0.171 3.781 3.960 -0.013 0.000 0.239 122 G HA3 -0.171 3.781 3.960 -0.013 0.000 0.239 122 G C 0.395 175.271 174.900 -0.041 0.000 0.982 122 G CA -0.159 44.948 45.100 0.011 0.000 0.650 122 G HN 0.602 nan 8.290 nan 0.000 0.527 123 A N 0.049 122.849 122.820 -0.033 0.000 2.366 123 A HA 0.721 5.033 4.320 -0.013 0.000 0.249 123 A C 0.854 178.338 177.584 -0.166 0.000 1.084 123 A CA 0.789 52.757 52.037 -0.116 0.000 0.794 123 A CB 0.505 19.459 19.000 -0.076 0.000 1.034 123 A HN 1.055 nan 8.150 nan 0.000 0.491 124 S N 0.640 116.160 115.700 -0.299 0.000 2.439 124 S HA 0.353 4.815 4.470 -0.013 0.000 0.282 124 S C -0.092 174.417 174.600 -0.153 0.000 1.170 124 S CA -0.086 57.962 58.200 -0.254 0.000 1.054 124 S CB 0.137 63.089 63.200 -0.414 0.000 0.956 124 S HN 0.535 nan 8.310 nan 0.000 0.490 125 I N 4.408 124.885 120.570 -0.155 0.000 2.385 125 I HA 0.440 4.602 4.170 -0.013 0.000 0.294 125 I C -1.065 174.865 176.117 -0.311 0.000 0.988 125 I CA -0.464 60.700 61.300 -0.227 0.000 1.265 125 I CB 0.896 38.723 38.000 -0.288 0.000 1.388 125 I HN 0.273 nan 8.210 nan 0.000 0.480 126 V N 7.839 127.585 119.914 -0.280 0.000 2.447 126 V HA 0.280 4.392 4.120 -0.013 0.000 0.292 126 V C -0.942 175.034 176.094 -0.198 0.000 1.021 126 V CA -0.631 61.545 62.300 -0.207 0.000 0.850 126 V CB 0.975 32.784 31.823 -0.023 0.000 1.005 126 V HN 0.452 nan 8.190 nan 0.000 0.426 127 Y N 3.744 124.073 120.300 0.049 0.000 2.359 127 Y HA 0.489 5.032 4.550 -0.013 0.000 0.330 127 Y C 0.951 176.873 175.900 0.036 0.000 1.143 127 Y CA -0.547 57.578 58.100 0.042 0.000 1.318 127 Y CB 0.709 39.190 38.460 0.035 0.000 1.234 127 Y HN 0.855 nan 8.280 nan 0.000 0.522 128 C N 0.303 119.729 119.300 0.210 0.000 2.871 128 C HA 0.685 5.137 4.460 -0.013 0.000 0.351 128 C C -0.216 174.830 174.990 0.093 0.000 1.338 128 C CA -1.273 57.815 59.018 0.116 0.000 1.686 128 C CB 1.129 28.913 27.740 0.072 0.000 2.135 128 C HN 0.819 nan 8.230 nan 0.000 0.476 129 E N 2.072 122.305 120.200 0.054 0.000 2.373 129 E HA 0.272 4.614 4.350 -0.013 0.000 0.263 129 E C -2.274 174.344 176.600 0.030 0.000 1.073 129 E CA -1.299 55.123 56.400 0.037 0.000 0.894 129 E CB 0.558 30.273 29.700 0.025 0.000 1.008 129 E HN 0.526 nan 8.360 nan 0.000 0.420 130 P HA 0.009 nan 4.420 nan 0.000 0.252 130 P C -1.178 176.132 177.300 0.018 0.000 1.727 130 P CA 0.113 63.228 63.100 0.025 0.000 1.134 130 P CB -0.086 31.628 31.700 0.024 0.000 1.876 131 S N 0.819 116.521 115.700 0.003 0.000 2.565 131 S HA 0.305 4.767 4.470 -0.013 0.000 0.269 131 S C 0.412 174.988 174.600 -0.039 0.000 1.153 131 S CA -0.701 57.494 58.200 -0.009 0.000 0.835 131 S CB 1.113 64.305 63.200 -0.013 0.000 1.122 131 S HN -0.034 nan 8.310 nan 0.000 0.462 132 D N 1.243 121.619 120.400 -0.040 0.000 2.123 132 D HA -0.117 4.516 4.640 -0.013 0.000 0.196 132 D C 1.588 177.829 176.300 -0.098 0.000 0.992 132 D CA 1.831 55.789 54.000 -0.070 0.000 0.833 132 D CB -0.178 40.605 40.800 -0.029 0.000 0.954 132 D HN 0.829 nan 8.370 nan 0.000 0.455 133 E N 0.273 120.436 120.200 -0.063 0.000 2.051 133 E HA -0.175 4.167 4.350 -0.013 0.000 0.192 133 E C 2.004 178.568 176.600 -0.060 0.000 0.991 133 E CA 1.211 57.578 56.400 -0.054 0.000 0.799 133 E CB 0.010 29.685 29.700 -0.041 0.000 0.748 133 E HN 0.033 nan 8.360 nan 0.000 0.449 134 S N -0.244 115.424 115.700 -0.053 0.000 2.368 134 S HA -0.126 4.336 4.470 -0.013 0.000 0.224 134 S C 1.967 176.525 174.600 -0.070 0.000 1.029 134 S CA 1.088 59.264 58.200 -0.040 0.000 0.988 134 S CB -0.135 63.057 63.200 -0.014 0.000 0.838 134 S HN 0.232 nan 8.310 nan 0.000 0.462 135 R N 0.682 121.099 120.500 -0.139 0.000 2.083 135 R HA -0.060 4.273 4.340 -0.013 0.000 0.237 135 R C 2.479 178.566 176.300 -0.355 0.000 1.137 135 R CA 1.717 57.658 56.100 -0.265 0.000 0.951 135 R CB -0.307 29.712 30.300 -0.467 0.000 0.851 135 R HN 0.466 nan 8.270 nan 0.000 0.434 136 E N 0.336 120.323 120.200 -0.355 0.000 2.072 136 E HA -0.132 4.210 4.350 -0.013 0.000 0.191 136 E C 1.711 178.306 176.600 -0.009 0.000 0.985 136 E CA 0.965 57.280 56.400 -0.140 0.000 0.801 136 E CB -0.274 29.400 29.700 -0.043 0.000 0.750 136 E HN 0.332 nan 8.360 nan 0.000 0.452 137 N N 0.640 119.324 118.700 -0.025 0.000 2.142 137 N HA -0.101 4.631 4.740 -0.013 0.000 0.186 137 N C 2.074 177.592 175.510 0.012 0.000 1.023 137 N CA 0.766 53.817 53.050 0.001 0.000 0.852 137 N CB -0.393 38.090 38.487 -0.006 0.000 0.998 137 N HN -0.008 nan 8.380 nan 0.000 0.424 138 V N 1.499 121.418 119.914 0.009 0.000 2.358 138 V HA -0.127 3.985 4.120 -0.013 0.000 0.246 138 V C 2.397 178.517 176.094 0.042 0.000 1.047 138 V CA 1.639 63.953 62.300 0.023 0.000 1.035 138 V CB -0.981 30.860 31.823 0.028 0.000 0.658 138 V HN 0.271 nan 8.190 nan 0.000 0.452 139 A N -0.053 122.812 122.820 0.076 0.000 1.933 139 A HA -0.276 4.036 4.320 -0.013 0.000 0.218 139 A C 2.342 179.972 177.584 0.076 0.000 1.175 139 A CA 2.227 54.332 52.037 0.113 0.000 0.628 139 A CB -0.474 18.672 19.000 0.244 0.000 0.814 139 A HN 0.546 nan 8.150 nan 0.000 0.444 140 K N -0.361 120.081 120.400 0.069 0.000 2.026 140 K HA -0.179 4.133 4.320 -0.013 0.000 0.208 140 K C 2.355 178.965 176.600 0.017 0.000 1.048 140 K CA 1.504 57.820 56.287 0.047 0.000 0.929 140 K CB -0.232 32.295 32.500 0.044 0.000 0.713 140 K HN 0.449 nan 8.250 nan 0.000 0.439 141 R N 0.432 120.938 120.500 0.010 0.000 2.081 141 R HA -0.104 4.228 4.340 -0.013 0.000 0.235 141 R C 2.043 178.324 176.300 -0.032 0.000 1.131 141 R CA 1.555 57.651 56.100 -0.008 0.000 0.960 141 R CB -0.214 30.084 30.300 -0.004 0.000 0.856 141 R HN 0.092 nan 8.270 nan 0.000 0.436 142 V N 0.707 120.601 119.914 -0.033 0.000 2.343 142 V HA -0.228 3.884 4.120 -0.013 0.000 0.247 142 V C 2.231 178.250 176.094 -0.125 0.000 1.051 142 V CA 2.292 64.539 62.300 -0.088 0.000 1.036 142 V CB -0.614 31.176 31.823 -0.056 0.000 0.654 142 V HN 0.482 nan 8.190 nan 0.000 0.451 143 T N -0.239 114.280 114.554 -0.059 0.000 2.684 143 T HA -0.227 4.115 4.350 -0.013 0.000 0.267 143 T C 1.806 176.469 174.700 -0.062 0.000 1.036 143 T CA 1.859 63.929 62.100 -0.051 0.000 1.148 143 T CB -0.254 68.613 68.868 -0.001 0.000 0.863 143 T HN 0.615 nan 8.240 nan 0.000 0.436 144 E N 0.873 121.046 120.200 -0.045 0.000 2.051 144 E HA -0.145 4.197 4.350 -0.013 0.000 0.192 144 E C 2.398 178.961 176.600 -0.062 0.000 0.991 144 E CA 1.085 57.461 56.400 -0.041 0.000 0.799 144 E CB -0.121 29.564 29.700 -0.025 0.000 0.748 144 E HN 0.599 nan 8.360 nan 0.000 0.449 145 E N -0.068 120.082 120.200 -0.084 0.000 2.110 145 E HA -0.142 4.201 4.350 -0.013 0.000 0.193 145 E C 2.157 178.675 176.600 -0.137 0.000 0.988 145 E CA 1.667 58.008 56.400 -0.099 0.000 0.804 145 E CB -0.042 29.596 29.700 -0.104 0.000 0.745 145 E HN 0.318 nan 8.360 nan 0.000 0.458 146 T N -2.030 112.397 114.554 -0.212 0.000 3.081 146 T HA 0.029 4.372 4.350 -0.013 0.000 0.255 146 T C 0.408 175.033 174.700 -0.126 0.000 1.113 146 T CA 0.192 62.138 62.100 -0.257 0.000 1.082 146 T CB -0.076 68.471 68.868 -0.536 0.000 0.939 146 T HN 0.141 nan 8.240 nan 0.000 0.506 147 E N 0.733 120.881 120.200 -0.088 0.000 2.440 147 E HA -0.147 4.195 4.350 -0.013 0.000 0.246 147 E C 0.623 177.203 176.600 -0.033 0.000 1.165 147 E CA 0.035 56.407 56.400 -0.046 0.000 0.726 147 E CB -1.848 27.834 29.700 -0.029 0.000 1.271 147 E HN 0.786 nan 8.360 nan 0.000 0.397 148 G N 0.101 108.873 108.800 -0.046 0.000 2.543 148 G HA2 0.620 4.573 3.960 -0.013 0.000 0.290 148 G HA3 0.620 4.573 3.960 -0.013 0.000 0.290 148 G C 0.022 174.924 174.900 0.004 0.000 1.310 148 G CA -0.740 44.353 45.100 -0.011 0.000 1.025 148 G HN 0.144 nan 8.290 nan 0.000 0.502 149 I N 0.504 121.087 120.570 0.022 0.000 2.339 149 I HA 0.209 4.371 4.170 -0.013 0.000 0.290 149 I C -0.068 176.072 176.117 0.038 0.000 0.994 149 I CA -0.638 60.678 61.300 0.027 0.000 1.191 149 I CB 1.925 39.941 38.000 0.027 0.000 1.343 149 I HN 0.306 nan 8.210 nan 0.000 0.458 150 M N 8.218 127.844 119.600 0.044 0.000 2.217 150 M HA 0.217 4.689 4.480 -0.013 0.000 0.352 150 M C -1.020 175.323 176.300 0.071 0.000 1.376 150 M CA 0.247 55.582 55.300 0.059 0.000 1.107 150 M CB 0.554 33.197 32.600 0.072 0.000 1.723 150 M HN 0.313 nan 8.290 nan 0.000 0.461 151 V N 6.543 126.504 119.914 0.078 0.000 2.266 151 V HA 0.219 4.331 4.120 -0.013 0.000 0.271 151 V C 0.042 176.208 176.094 0.120 0.000 1.032 151 V CA -0.784 61.584 62.300 0.114 0.000 0.806 151 V CB 0.176 32.075 31.823 0.126 0.000 1.052 151 V HN 0.769 nan 8.190 nan 0.000 0.449 152 H N 8.083 127.132 119.070 -0.034 0.000 2.928 152 H HA 0.119 4.668 4.556 -0.011 0.000 0.338 152 H C -1.475 173.648 175.328 -0.341 0.000 1.047 152 H CA -1.119 54.830 56.048 -0.165 0.000 1.435 152 H CB 2.154 31.866 29.762 -0.083 0.000 1.428 152 H HN 0.316 nan 8.280 nan 0.000 0.590 153 P HA -0.108 nan 4.420 nan 0.000 0.226 153 P C 0.010 177.098 177.300 -0.352 0.000 1.153 153 P CA 1.489 63.990 63.100 -0.998 0.000 0.777 153 P CB 0.504 31.795 31.700 -0.682 0.000 0.794 154 N N -3.306 115.453 118.700 0.098 0.000 1.941 154 N HA 0.009 4.741 4.740 -0.013 0.000 0.229 154 N C 1.367 176.954 175.510 0.129 0.000 1.397 154 N CA -0.050 53.082 53.050 0.137 0.000 0.824 154 N CB -0.467 38.106 38.487 0.144 0.000 1.083 154 N HN -0.232 nan 8.380 nan 0.000 0.488 155 Q N 0.223 120.087 119.800 0.106 0.000 2.352 155 Q HA 0.166 4.498 4.340 -0.013 0.000 0.212 155 Q C -0.306 175.657 176.000 -0.061 0.000 0.888 155 Q CA 0.311 56.040 55.803 -0.123 0.000 0.934 155 Q CB 0.433 28.888 28.738 -0.472 0.000 1.093 155 Q HN 0.438 nan 8.270 nan 0.000 0.523 156 E N 2.335 122.545 120.200 0.017 0.000 2.299 156 E HA 0.063 4.405 4.350 -0.013 0.000 0.272 156 E C -1.878 174.744 176.600 0.036 0.000 1.043 156 E CA -1.921 54.500 56.400 0.036 0.000 0.895 156 E CB 1.180 30.925 29.700 0.074 0.000 1.011 156 E HN -0.124 nan 8.360 nan 0.000 0.432 157 P HA -0.241 nan 4.420 nan 0.000 0.216 157 P C 0.670 177.992 177.300 0.036 0.000 1.154 157 P CA 2.230 65.349 63.100 0.032 0.000 0.865 157 P CB 0.132 31.849 31.700 0.028 0.000 0.789 158 A N -0.995 121.848 122.820 0.039 0.000 1.972 158 A HA -0.139 4.174 4.320 -0.013 0.000 0.219 158 A C 2.310 179.928 177.584 0.056 0.000 1.169 158 A CA 1.611 53.673 52.037 0.042 0.000 0.635 158 A CB -1.587 17.438 19.000 0.041 0.000 0.810 158 A HN 0.047 nan 8.150 nan 0.000 0.446 159 V N 0.155 120.109 119.914 0.067 0.000 2.323 159 V HA -0.234 3.878 4.120 -0.013 0.000 0.244 159 V C 2.409 178.553 176.094 0.085 0.000 1.041 159 V CA 1.931 64.282 62.300 0.085 0.000 1.025 159 V CB -0.648 31.217 31.823 0.070 0.000 0.656 159 V HN 0.580 nan 8.190 nan 0.000 0.451 160 I N 0.707 121.316 120.570 0.066 0.000 2.163 160 I HA -0.276 3.886 4.170 -0.013 0.000 0.243 160 I C 2.681 178.827 176.117 0.047 0.000 1.085 160 I CA 1.670 63.005 61.300 0.059 0.000 1.347 160 I CB -0.659 37.365 38.000 0.041 0.000 1.044 160 I HN 0.291 nan 8.210 nan 0.000 0.408 161 A N 0.970 123.812 122.820 0.037 0.000 1.933 161 A HA -0.130 4.182 4.320 -0.013 0.000 0.218 161 A C 2.450 180.049 177.584 0.025 0.000 1.175 161 A CA 1.931 53.979 52.037 0.019 0.000 0.628 161 A CB -1.447 17.558 19.000 0.009 0.000 0.814 161 A HN 0.478 nan 8.150 nan 0.000 0.444 162 G N -0.784 108.049 108.800 0.054 0.000 2.421 162 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.216 162 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.216 162 G C 1.483 176.440 174.900 0.095 0.000 1.171 162 G CA 1.014 46.160 45.100 0.077 0.000 0.775 162 G HN 0.513 nan 8.290 nan 0.000 0.543 163 Q N 0.640 120.515 119.800 0.125 0.000 2.170 163 Q HA -0.044 4.288 4.340 -0.013 0.000 0.203 163 Q C 2.699 178.709 176.000 0.017 0.000 0.976 163 Q CA 1.300 57.190 55.803 0.146 0.000 0.858 163 Q CB -1.157 27.695 28.738 0.189 0.000 0.907 163 Q HN 0.445 nan 8.270 nan 0.000 0.433 164 G N 1.595 110.394 108.800 -0.001 0.000 2.479 164 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.220 164 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.220 164 G C 1.550 176.405 174.900 -0.075 0.000 1.115 164 G CA 1.583 46.661 45.100 -0.036 0.000 0.757 164 G HN 0.545 nan 8.290 nan 0.000 0.560 165 T N -0.405 114.090 114.554 -0.098 0.000 2.929 165 T HA -0.022 4.320 4.350 -0.013 0.000 0.271 165 T C 2.287 176.837 174.700 -0.250 0.000 1.085 165 T CA 0.873 62.817 62.100 -0.261 0.000 1.125 165 T CB -0.280 68.443 68.868 -0.242 0.000 0.874 165 T HN 0.299 nan 8.240 nan 0.000 0.494 166 I N 1.873 122.379 120.570 -0.107 0.000 2.194 166 I HA -0.204 3.959 4.170 -0.013 0.000 0.246 166 I C 3.152 179.220 176.117 -0.082 0.000 1.093 166 I CA 1.462 62.719 61.300 -0.072 0.000 1.355 166 I CB -0.600 37.351 38.000 -0.082 0.000 1.046 166 I HN 0.379 nan 8.210 nan 0.000 0.413 167 A N 0.642 123.409 122.820 -0.087 0.000 1.930 167 A HA -0.108 4.205 4.320 -0.013 0.000 0.217 167 A C 2.290 179.842 177.584 -0.053 0.000 1.175 167 A CA 1.153 53.153 52.037 -0.062 0.000 0.627 167 A CB -0.723 18.250 19.000 -0.044 0.000 0.815 167 A HN 0.384 nan 8.150 nan 0.000 0.443 168 L N -0.643 120.524 121.223 -0.093 0.000 2.042 168 L HA -0.239 4.093 4.340 -0.013 0.000 0.210 168 L C 2.596 179.450 176.870 -0.027 0.000 1.076 168 L CA 1.822 56.621 54.840 -0.067 0.000 0.749 168 L CB -0.612 41.328 42.059 -0.198 0.000 0.893 168 L HN 0.483 nan 8.230 nan 0.000 0.432 169 E N -0.474 119.697 120.200 -0.049 0.000 2.046 169 E HA -0.164 4.178 4.350 -0.013 0.000 0.190 169 E C 2.305 178.914 176.600 0.016 0.000 0.982 169 E CA 1.122 57.545 56.400 0.039 0.000 0.800 169 E CB -0.109 29.636 29.700 0.075 0.000 0.756 169 E HN 0.217 nan 8.360 nan 0.000 0.449 170 V N 1.705 121.612 119.914 -0.013 0.000 2.332 170 V HA -0.267 3.845 4.120 -0.013 0.000 0.248 170 V C 2.316 178.376 176.094 -0.057 0.000 1.055 170 V CA 1.560 63.840 62.300 -0.033 0.000 1.038 170 V CB -0.436 31.360 31.823 -0.045 0.000 0.651 170 V HN 0.271 nan 8.190 nan 0.000 0.450 171 L N 0.150 121.346 121.223 -0.046 0.000 2.191 171 L HA -0.172 4.160 4.340 -0.013 0.000 0.212 171 L C 2.308 179.153 176.870 -0.041 0.000 1.103 171 L CA 1.862 56.671 54.840 -0.052 0.000 0.769 171 L CB -0.602 41.436 42.059 -0.036 0.000 0.908 171 L HN 0.461 nan 8.230 nan 0.000 0.438 172 N N -0.361 118.331 118.700 -0.013 0.000 2.251 172 N HA -0.154 4.579 4.740 -0.013 0.000 0.181 172 N C 1.882 177.384 175.510 -0.014 0.000 1.019 172 N CA 0.950 54.001 53.050 0.002 0.000 0.862 172 N CB 0.138 38.648 38.487 0.039 0.000 0.992 172 N HN 0.251 nan 8.380 nan 0.000 0.429 173 Q N -0.890 118.899 119.800 -0.018 0.000 2.245 173 Q HA 0.115 4.447 4.340 -0.013 0.000 0.201 173 Q C -0.319 175.627 176.000 -0.090 0.000 0.955 173 Q CA 0.636 56.427 55.803 -0.021 0.000 0.870 173 Q CB 0.755 29.500 28.738 0.012 0.000 0.945 173 Q HN 0.152 nan 8.270 nan 0.000 0.461 174 V N 2.233 122.049 119.914 -0.164 0.000 2.320 174 V HA 0.117 4.230 4.120 -0.013 0.000 0.257 174 V C -1.921 174.026 176.094 -0.245 0.000 0.996 174 V CA -0.891 61.206 62.300 -0.338 0.000 0.928 174 V CB 0.972 32.465 31.823 -0.549 0.000 1.169 174 V HN 0.097 nan 8.190 nan 0.000 0.475 175 P HA -0.074 nan 4.420 nan 0.000 0.222 175 P C 1.055 178.290 177.300 -0.108 0.000 1.147 175 P CA 1.060 64.097 63.100 -0.105 0.000 0.790 175 P CB 0.504 32.164 31.700 -0.065 0.000 0.780 176 L N -0.587 120.553 121.223 -0.138 0.000 2.685 176 L HA 0.158 4.490 4.340 -0.013 0.000 0.233 176 L C 1.054 177.852 176.870 -0.121 0.000 1.173 176 L CA -0.578 54.200 54.840 -0.102 0.000 0.961 176 L CB 0.082 42.103 42.059 -0.064 0.000 1.217 176 L HN -0.201 nan 8.230 nan 0.000 0.478 177 V N 1.243 121.051 119.914 -0.177 0.000 2.694 177 V HA -0.122 3.990 4.120 -0.013 0.000 0.306 177 V C 0.948 176.996 176.094 -0.077 0.000 1.054 177 V CA 0.881 63.088 62.300 -0.155 0.000 1.161 177 V CB 0.869 32.585 31.823 -0.178 0.000 0.916 177 V HN 0.332 nan 8.190 nan 0.000 0.490 178 D N 4.658 125.039 120.400 -0.031 0.000 2.388 178 D HA 0.361 4.993 4.640 -0.013 0.000 0.208 178 D C 0.300 176.583 176.300 -0.029 0.000 1.035 178 D CA 1.128 55.119 54.000 -0.015 0.000 0.875 178 D CB 1.026 41.842 40.800 0.026 0.000 0.984 178 D HN 0.739 nan 8.370 nan 0.000 0.508 179 A N 0.294 123.105 122.820 -0.015 0.000 2.594 179 A HA 0.552 4.864 4.320 -0.013 0.000 0.296 179 A C -1.851 175.724 177.584 -0.015 0.000 1.061 179 A CA -0.573 51.436 52.037 -0.047 0.000 0.689 179 A CB 1.060 20.101 19.000 0.069 0.000 1.280 179 A HN -0.004 nan 8.150 nan 0.000 0.406 180 L N 1.108 122.300 121.223 -0.052 0.000 2.317 180 L HA 0.679 5.011 4.340 -0.013 0.000 0.281 180 L C -0.363 176.546 176.870 0.065 0.000 1.024 180 L CA -0.476 54.356 54.840 -0.012 0.000 0.810 180 L CB 1.953 43.984 42.059 -0.046 0.000 1.240 180 L HN 0.469 nan 8.230 nan 0.000 0.427 181 V N 3.835 123.793 119.914 0.072 0.000 2.417 181 V HA 0.617 4.729 4.120 -0.013 0.000 0.291 181 V C -0.573 175.551 176.094 0.051 0.000 1.024 181 V CA -0.659 61.713 62.300 0.121 0.000 0.861 181 V CB 1.956 33.809 31.823 0.049 0.000 0.985 181 V HN 0.430 nan 8.190 nan 0.000 0.436 182 V N 7.148 127.109 119.914 0.077 0.000 2.525 182 V HA 0.441 4.553 4.120 -0.013 0.000 0.299 182 V C -2.393 173.730 176.094 0.050 0.000 1.034 182 V CA -1.864 60.448 62.300 0.021 0.000 0.863 182 V CB 2.339 34.157 31.823 -0.009 0.000 0.999 182 V HN 0.703 nan 8.190 nan 0.000 0.423 183 P HA 0.187 nan 4.420 nan 0.000 0.271 183 P C -0.741 176.600 177.300 0.069 0.000 1.216 183 P CA 0.117 63.254 63.100 0.061 0.000 0.776 183 P CB 1.864 33.603 31.700 0.064 0.000 0.881 184 V N 2.710 122.677 119.914 0.089 0.000 2.487 184 V HA 0.692 4.804 4.120 -0.013 0.000 0.298 184 V C 0.419 176.574 176.094 0.102 0.000 1.028 184 V CA 0.094 62.452 62.300 0.097 0.000 0.860 184 V CB 1.486 33.373 31.823 0.106 0.000 0.991 184 V HN 0.780 nan 8.190 nan 0.000 0.427 185 G N 4.168 113.035 108.800 0.112 0.000 2.560 185 G HA2 0.305 4.258 3.960 -0.013 0.000 0.212 185 G HA3 0.305 4.258 3.960 -0.013 0.000 0.212 185 G C 1.114 176.081 174.900 0.112 0.000 2.038 185 G CA 0.498 45.662 45.100 0.108 0.000 0.728 185 G HN 1.100 nan 8.290 nan 0.000 0.784 186 G N -0.261 108.614 108.800 0.125 0.000 2.534 186 G HA2 0.338 4.290 3.960 -0.013 0.000 0.217 186 G HA3 0.338 4.290 3.960 -0.013 0.000 0.217 186 G C 1.317 176.293 174.900 0.126 0.000 1.128 186 G CA 1.163 46.344 45.100 0.135 0.000 0.784 186 G HN 1.904 nan 8.290 nan 0.000 0.542 187 G N -1.231 107.640 108.800 0.118 0.000 2.141 187 G HA2 -0.113 3.839 3.960 -0.013 0.000 0.242 187 G HA3 -0.113 3.839 3.960 -0.013 0.000 0.242 187 G C 1.243 176.191 174.900 0.081 0.000 0.982 187 G CA 0.740 45.899 45.100 0.099 0.000 0.662 187 G HN 0.983 nan 8.290 nan 0.000 0.527 188 G N 0.263 109.124 108.800 0.101 0.000 2.414 188 G HA2 -0.002 3.950 3.960 -0.013 0.000 0.215 188 G HA3 -0.002 3.950 3.960 -0.013 0.000 0.215 188 G C 1.675 176.619 174.900 0.072 0.000 1.188 188 G CA 1.797 46.953 45.100 0.094 0.000 0.783 188 G HN 0.721 nan 8.290 nan 0.000 0.537 189 M N -0.297 119.347 119.600 0.072 0.000 2.086 189 M HA 0.025 4.497 4.480 -0.013 0.000 0.261 189 M C 2.400 178.650 176.300 -0.083 0.000 1.067 189 M CA 1.374 56.624 55.300 -0.082 0.000 1.116 189 M CB -0.162 32.202 32.600 -0.393 0.000 1.348 189 M HN 0.217 nan 8.290 nan 0.000 0.407 190 L N 0.882 122.083 121.223 -0.038 0.000 2.042 190 L HA -0.096 4.236 4.340 -0.013 0.000 0.210 190 L C 2.443 179.292 176.870 -0.035 0.000 1.076 190 L CA 2.298 57.123 54.840 -0.025 0.000 0.749 190 L CB -0.975 41.096 42.059 0.021 0.000 0.893 190 L HN 0.367 nan 8.230 nan 0.000 0.432 191 A N -0.763 122.042 122.820 -0.025 0.000 1.898 191 A HA 0.004 4.316 4.320 -0.013 0.000 0.216 191 A C 2.337 179.887 177.584 -0.057 0.000 1.181 191 A CA 1.342 53.346 52.037 -0.056 0.000 0.620 191 A CB -1.533 17.442 19.000 -0.041 0.000 0.819 191 A HN 0.511 nan 8.150 nan 0.000 0.442 192 G N 0.041 108.824 108.800 -0.029 0.000 2.418 192 G HA2 -0.192 3.761 3.960 -0.013 0.000 0.217 192 G HA3 -0.192 3.761 3.960 -0.013 0.000 0.217 192 G C 1.529 176.411 174.900 -0.030 0.000 1.158 192 G CA 1.133 46.222 45.100 -0.020 0.000 0.771 192 G HN 0.462 nan 8.290 nan 0.000 0.545 193 I N 1.272 121.811 120.570 -0.052 0.000 2.226 193 I HA -0.160 4.003 4.170 -0.013 0.000 0.245 193 I C 3.280 179.366 176.117 -0.053 0.000 1.100 193 I CA 0.893 62.159 61.300 -0.056 0.000 1.374 193 I CB -0.176 37.777 38.000 -0.079 0.000 1.057 193 I HN 0.254 nan 8.210 nan 0.000 0.413 194 A N 1.144 123.924 122.820 -0.067 0.000 1.877 194 A HA -0.178 4.135 4.320 -0.013 0.000 0.216 194 A C 2.271 179.804 177.584 -0.084 0.000 1.186 194 A CA 1.309 53.293 52.037 -0.088 0.000 0.620 194 A CB -0.616 18.313 19.000 -0.117 0.000 0.822 194 A HN 0.287 nan 8.150 nan 0.000 0.443 195 I N 0.255 120.781 120.570 -0.073 0.000 2.208 195 I HA -0.214 3.949 4.170 -0.013 0.000 0.245 195 I C 2.512 178.659 176.117 0.050 0.000 1.097 195 I CA 2.183 63.468 61.300 -0.025 0.000 1.363 195 I CB -1.748 36.256 38.000 0.007 0.000 1.051 195 I HN 0.295 nan 8.210 nan 0.000 0.413 196 T N 0.788 115.388 114.554 0.076 0.000 2.732 196 T HA -0.072 4.270 4.350 -0.013 0.000 0.261 196 T C 2.168 176.879 174.700 0.018 0.000 1.040 196 T CA 1.130 63.329 62.100 0.165 0.000 1.145 196 T CB -0.441 68.510 68.868 0.139 0.000 0.866 196 T HN 0.087 nan 8.240 nan 0.000 0.427 197 V N 1.801 121.698 119.914 -0.029 0.000 2.343 197 V HA -0.141 3.972 4.120 -0.013 0.000 0.247 197 V C 2.491 178.525 176.094 -0.101 0.000 1.051 197 V CA 1.424 63.680 62.300 -0.072 0.000 1.036 197 V CB -0.447 31.328 31.823 -0.080 0.000 0.654 197 V HN 0.332 nan 8.190 nan 0.000 0.451 198 K N 0.282 120.627 120.400 -0.092 0.000 2.365 198 K HA 0.100 4.413 4.320 -0.013 0.000 0.199 198 K C 2.087 178.617 176.600 -0.116 0.000 1.045 198 K CA 1.228 57.458 56.287 -0.096 0.000 0.962 198 K CB -0.596 31.855 32.500 -0.081 0.000 0.759 198 K HN 0.495 nan 8.250 nan 0.000 0.469 199 A N 0.719 123.445 122.820 -0.156 0.000 1.930 199 A HA 0.024 4.336 4.320 -0.013 0.000 0.215 199 A C 2.194 179.548 177.584 -0.384 0.000 1.176 199 A CA 0.792 52.663 52.037 -0.276 0.000 0.632 199 A CB -0.257 18.512 19.000 -0.385 0.000 0.819 199 A HN 0.148 nan 8.150 nan 0.000 0.445 200 L N -2.032 118.965 121.223 -0.376 0.000 2.168 200 L HA 0.173 4.505 4.340 -0.013 0.000 0.203 200 L C 1.204 177.966 176.870 -0.180 0.000 1.078 200 L CA 0.916 55.565 54.840 -0.318 0.000 0.780 200 L CB 0.186 42.087 42.059 -0.263 0.000 0.939 200 L HN 0.255 nan 8.230 nan 0.000 0.451 201 K N -0.112 120.203 120.400 -0.142 0.000 2.896 201 K HA 0.186 4.498 4.320 -0.013 0.000 0.228 201 K C -2.178 174.363 176.600 -0.098 0.000 1.151 201 K CA -1.031 55.193 56.287 -0.105 0.000 1.035 201 K CB 1.358 33.805 32.500 -0.089 0.000 1.263 201 K HN -0.230 nan 8.250 nan 0.000 0.574 202 P HA -0.148 nan 4.420 nan 0.000 0.228 202 P C 0.982 178.234 177.300 -0.080 0.000 1.151 202 P CA 0.988 64.036 63.100 -0.087 0.000 0.770 202 P CB 0.270 31.924 31.700 -0.076 0.000 0.786 203 S N -1.027 114.630 115.700 -0.072 0.000 2.442 203 S HA -0.043 4.420 4.470 -0.013 0.000 0.236 203 S C 1.051 175.604 174.600 -0.077 0.000 1.007 203 S CA 0.249 58.411 58.200 -0.064 0.000 0.965 203 S CB -1.455 61.714 63.200 -0.051 0.000 0.773 203 S HN -0.055 nan 8.310 nan 0.000 0.504 204 V N 3.755 123.615 119.914 -0.090 0.000 2.529 204 V HA 0.158 4.271 4.120 -0.013 0.000 0.292 204 V C 0.523 176.524 176.094 -0.156 0.000 1.028 204 V CA -0.266 61.970 62.300 -0.107 0.000 1.074 204 V CB 0.311 32.074 31.823 -0.100 0.000 0.958 204 V HN 0.347 nan 8.190 nan 0.000 0.481 205 K N 3.723 123.989 120.400 -0.223 0.000 2.237 205 K HA 0.428 4.740 4.320 -0.013 0.000 0.270 205 K C -0.571 175.765 176.600 -0.439 0.000 1.015 205 K CA -0.313 55.723 56.287 -0.418 0.000 0.949 205 K CB 1.601 33.649 32.500 -0.753 0.000 0.976 205 K HN 0.417 nan 8.250 nan 0.000 0.472 206 V N 4.118 123.787 119.914 -0.409 0.000 2.376 206 V HA 0.238 4.350 4.120 -0.013 0.000 0.287 206 V C -1.219 174.789 176.094 -0.143 0.000 1.015 206 V CA -0.862 61.300 62.300 -0.231 0.000 0.834 206 V CB 0.476 32.228 31.823 -0.118 0.000 1.001 206 V HN 0.498 nan 8.190 nan 0.000 0.428 207 Y N 2.599 122.987 120.300 0.145 0.000 2.352 207 Y HA 0.772 5.315 4.550 -0.012 0.000 0.339 207 Y C 0.501 176.532 175.900 0.218 0.000 0.992 207 Y CA -1.029 57.227 58.100 0.260 0.000 1.100 207 Y CB 1.911 40.650 38.460 0.464 0.000 1.192 207 Y HN 0.688 nan 8.280 nan 0.000 0.458 208 A N 1.991 125.047 122.820 0.392 0.000 2.304 208 A HA 0.884 5.196 4.320 -0.013 0.000 0.301 208 A C -0.606 177.174 177.584 0.326 0.000 1.132 208 A CA -0.283 51.917 52.037 0.271 0.000 0.819 208 A CB 0.342 19.460 19.000 0.197 0.000 1.094 208 A HN 0.848 nan 8.150 nan 0.000 0.492 209 A N 1.271 124.225 122.820 0.223 0.000 2.343 209 A HA 0.728 5.040 4.320 -0.013 0.000 0.316 209 A C -0.502 177.160 177.584 0.130 0.000 1.104 209 A CA -0.421 51.732 52.037 0.193 0.000 0.768 209 A CB 1.013 20.084 19.000 0.119 0.000 1.213 209 A HN 0.896 nan 8.150 nan 0.000 0.456 210 E N 2.542 122.810 120.200 0.113 0.000 2.331 210 E HA 0.526 4.868 4.350 -0.013 0.000 0.275 210 E C -2.983 173.636 176.600 0.030 0.000 0.895 210 E CA -2.215 54.231 56.400 0.076 0.000 0.753 210 E CB 2.621 32.381 29.700 0.100 0.000 1.216 210 E HN 0.362 nan 8.360 nan 0.000 0.434 211 P HA 0.064 nan 4.420 nan 0.000 0.268 211 P C 0.018 177.300 177.300 -0.031 0.000 1.204 211 P CA 0.081 63.170 63.100 -0.019 0.000 0.768 211 P CB 0.963 32.650 31.700 -0.021 0.000 0.842 212 S N 1.994 117.659 115.700 -0.058 0.000 2.400 212 S HA -0.183 4.280 4.470 -0.013 0.000 0.232 212 S C 1.339 175.911 174.600 -0.046 0.000 1.025 212 S CA 1.561 59.714 58.200 -0.078 0.000 0.993 212 S CB -0.842 62.304 63.200 -0.090 0.000 0.808 212 S HN 0.570 nan 8.310 nan 0.000 0.478 213 N N 0.814 119.492 118.700 -0.038 0.000 2.521 213 N HA 0.217 4.949 4.740 -0.013 0.000 0.188 213 N C 0.181 175.689 175.510 -0.003 0.000 1.146 213 N CA 0.552 53.588 53.050 -0.024 0.000 0.893 213 N CB 0.192 38.659 38.487 -0.033 0.000 0.975 213 N HN 0.358 nan 8.380 nan 0.000 0.451 214 A N 0.569 123.391 122.820 0.004 0.000 3.415 214 A HA 0.108 4.420 4.320 -0.013 0.000 0.244 214 A C -0.382 177.224 177.584 0.036 0.000 0.988 214 A CA -0.625 51.426 52.037 0.024 0.000 0.991 214 A CB -0.151 18.864 19.000 0.025 0.000 1.240 214 A HN 0.210 nan 8.150 nan 0.000 0.541 215 D N 0.275 120.698 120.400 0.039 0.000 2.460 215 D HA -0.065 4.567 4.640 -0.013 0.000 0.229 215 D C 0.595 176.957 176.300 0.103 0.000 1.170 215 D CA 0.358 54.400 54.000 0.069 0.000 0.827 215 D CB -0.117 40.707 40.800 0.039 0.000 0.973 215 D HN 0.563 nan 8.370 nan 0.000 0.496 216 D N -0.434 120.003 120.400 0.061 0.000 2.149 216 D HA -0.241 4.392 4.640 -0.013 0.000 0.198 216 D C 1.708 178.020 176.300 0.019 0.000 0.990 216 D CA 0.477 54.491 54.000 0.023 0.000 0.839 216 D CB -0.828 39.972 40.800 -0.000 0.000 0.948 216 D HN 0.320 nan 8.370 nan 0.000 0.460 217 C N -0.240 119.105 119.300 0.075 0.000 2.446 217 C HA -0.122 4.330 4.460 -0.013 0.000 0.277 217 C C 2.635 177.694 174.990 0.116 0.000 1.275 217 C CA 0.556 59.634 59.018 0.100 0.000 1.727 217 C CB -1.679 26.144 27.740 0.139 0.000 2.010 217 C HN 0.404 nan 8.230 nan 0.000 0.486 218 Y N 1.410 121.722 120.300 0.020 0.000 2.145 218 Y HA -0.199 4.344 4.550 -0.012 0.000 0.286 218 Y C 2.580 178.473 175.900 -0.013 0.000 1.145 218 Y CA 2.180 60.282 58.100 0.003 0.000 1.148 218 Y CB -0.508 37.945 38.460 -0.011 0.000 0.981 218 Y HN 0.335 nan 8.280 nan 0.000 0.507 219 Q N -0.116 119.712 119.800 0.046 0.000 2.084 219 Q HA -0.163 4.169 4.340 -0.013 0.000 0.202 219 Q C 2.464 178.370 176.000 -0.157 0.000 0.978 219 Q CA 1.736 57.500 55.803 -0.064 0.000 0.844 219 Q CB -0.664 28.078 28.738 0.007 0.000 0.898 219 Q HN 0.471 nan 8.270 nan 0.000 0.426 220 S N 0.970 116.561 115.700 -0.181 0.000 2.356 220 S HA -0.102 4.361 4.470 -0.013 0.000 0.223 220 S C 1.827 176.331 174.600 -0.160 0.000 1.032 220 S CA 0.975 58.957 58.200 -0.363 0.000 1.005 220 S CB -0.010 62.796 63.200 -0.657 0.000 0.867 220 S HN 0.258 nan 8.310 nan 0.000 0.449 221 K N 1.162 121.581 120.400 0.031 0.000 2.097 221 K HA 0.053 4.365 4.320 -0.013 0.000 0.206 221 K C 2.071 178.655 176.600 -0.026 0.000 1.049 221 K CA 0.736 57.109 56.287 0.143 0.000 0.933 221 K CB -0.662 31.878 32.500 0.068 0.000 0.717 221 K HN 0.351 nan 8.250 nan 0.000 0.442 222 L N 0.937 122.036 121.223 -0.207 0.000 2.046 222 L HA -0.191 4.142 4.340 -0.013 0.000 0.208 222 L C 2.130 178.941 176.870 -0.099 0.000 1.077 222 L CA 1.482 56.191 54.840 -0.220 0.000 0.747 222 L CB -0.132 41.718 42.059 -0.347 0.000 0.896 222 L HN 0.172 nan 8.230 nan 0.000 0.432 223 K N -0.784 119.566 120.400 -0.083 0.000 2.379 223 K HA 0.111 4.423 4.320 -0.013 0.000 0.194 223 K C 1.093 177.697 176.600 0.008 0.000 1.031 223 K CA 0.629 56.886 56.287 -0.049 0.000 1.037 223 K CB 0.440 32.895 32.500 -0.075 0.000 0.824 223 K HN 0.410 nan 8.250 nan 0.000 0.516 224 G N 2.974 111.825 108.800 0.084 0.000 2.160 224 G HA2 -0.308 3.644 3.960 -0.013 0.000 0.251 224 G HA3 -0.308 3.644 3.960 -0.013 0.000 0.251 224 G C -0.256 174.836 174.900 0.320 0.000 1.008 224 G CA 0.988 46.229 45.100 0.235 0.000 0.724 224 G HN 0.425 nan 8.290 nan 0.000 0.514 225 K N -1.559 118.874 120.400 0.055 0.000 2.556 225 K HA 0.713 5.025 4.320 -0.013 0.000 0.274 225 K C -0.717 175.436 176.600 -0.744 0.000 0.966 225 K CA -1.489 54.714 56.287 -0.140 0.000 0.865 225 K CB 1.620 34.081 32.500 -0.065 0.000 1.444 225 K HN 0.438 nan 8.250 nan 0.000 0.433 226 L N 2.291 122.944 121.223 -0.951 0.000 2.500 226 L HA 0.221 4.553 4.340 -0.013 0.000 0.272 226 L C -0.934 175.660 176.870 -0.460 0.000 1.149 226 L CA 0.482 54.751 54.840 -0.951 0.000 0.897 226 L CB 0.001 41.631 42.059 -0.715 0.000 1.178 226 L HN 0.658 nan 8.230 nan 0.000 0.473 227 M N 7.809 127.175 119.600 -0.389 0.000 2.065 227 M HA 0.403 4.876 4.480 -0.013 0.000 0.308 227 M C -2.338 173.871 176.300 -0.151 0.000 0.939 227 M CA -2.039 53.131 55.300 -0.217 0.000 0.890 227 M CB 0.714 33.207 32.600 -0.177 0.000 1.383 227 M HN 0.311 nan 8.290 nan 0.000 0.381 228 P HA 0.162 nan 4.420 nan 0.000 0.272 228 P C -0.511 176.760 177.300 -0.047 0.000 1.240 228 P CA -0.235 62.821 63.100 -0.074 0.000 0.791 228 P CB 0.424 32.086 31.700 -0.064 0.000 0.978 229 N N 0.338 119.025 118.700 -0.020 0.000 2.411 229 N HA -0.012 4.720 4.740 -0.013 0.000 0.261 229 N C 1.016 176.513 175.510 -0.021 0.000 1.248 229 N CA -0.084 52.967 53.050 0.002 0.000 0.885 229 N CB 0.013 38.515 38.487 0.024 0.000 1.062 229 N HN 0.370 nan 8.380 nan 0.000 0.471 230 L N 1.632 122.846 121.223 -0.015 0.000 2.131 230 L HA -0.020 4.313 4.340 -0.013 0.000 0.206 230 L C 0.005 176.714 176.870 -0.268 0.000 1.087 230 L CA 0.922 55.689 54.840 -0.121 0.000 0.767 230 L CB -0.129 41.879 42.059 -0.085 0.000 0.917 230 L HN 0.567 nan 8.230 nan 0.000 0.441 231 Y N -1.057 119.236 120.300 -0.011 0.000 2.487 231 Y HA 0.368 4.911 4.550 -0.012 0.000 0.337 231 Y C -2.045 173.851 175.900 -0.008 0.000 1.076 231 Y CA -2.920 55.174 58.100 -0.009 0.000 1.115 231 Y CB 0.511 38.966 38.460 -0.009 0.000 1.235 231 Y HN -0.222 nan 8.280 nan 0.000 0.468 232 P HA 0.064 nan 4.420 nan 0.000 0.262 232 P C -2.541 174.809 177.300 0.085 0.000 1.199 232 P CA -0.737 62.413 63.100 0.084 0.000 0.763 232 P CB -0.048 31.693 31.700 0.068 0.000 0.790 233 P HA 0.039 nan 4.420 nan 0.000 0.266 233 P C -0.357 176.957 177.300 0.023 0.000 1.195 233 P CA 0.442 63.566 63.100 0.040 0.000 0.768 233 P CB 0.461 32.180 31.700 0.032 0.000 0.838 234 E N 1.615 121.819 120.200 0.007 0.000 2.073 234 E HA 0.401 4.744 4.350 -0.013 0.000 0.269 234 E C -0.282 176.304 176.600 -0.024 0.000 0.917 234 E CA -0.034 56.362 56.400 -0.008 0.000 0.757 234 E CB 1.350 31.040 29.700 -0.016 0.000 1.111 234 E HN 0.252 nan 8.360 nan 0.000 0.410 235 T N 1.656 116.193 114.554 -0.029 0.000 2.942 235 T HA 0.271 4.613 4.350 -0.013 0.000 0.327 235 T C 0.678 175.335 174.700 -0.072 0.000 1.360 235 T CA -0.643 61.425 62.100 -0.054 0.000 1.055 235 T CB 1.067 69.909 68.868 -0.044 0.000 1.261 235 T HN 0.490 nan 8.240 nan 0.000 0.485 236 I N 3.044 123.535 120.570 -0.132 0.000 2.614 236 I HA 0.200 4.362 4.170 -0.013 0.000 0.258 236 I C 1.462 177.498 176.117 -0.135 0.000 1.189 236 I CA 0.815 62.004 61.300 -0.185 0.000 1.462 236 I CB -0.201 37.562 38.000 -0.395 0.000 1.092 236 I HN 0.738 nan 8.210 nan 0.000 0.442 237 A N 1.280 124.040 122.820 -0.101 0.000 3.037 237 A HA 0.051 4.363 4.320 -0.013 0.000 0.272 237 A C 0.964 178.544 177.584 -0.006 0.000 1.723 237 A CA 0.169 52.176 52.037 -0.050 0.000 1.413 237 A CB -0.893 18.082 19.000 -0.041 0.000 1.112 237 A HN 0.641 nan 8.150 nan 0.000 0.606 238 D N 0.539 120.943 120.400 0.006 0.000 2.310 238 D HA -0.047 4.586 4.640 -0.013 0.000 0.212 238 D C 1.257 177.585 176.300 0.047 0.000 0.965 238 D CA 1.211 55.227 54.000 0.027 0.000 0.879 238 D CB 0.107 40.929 40.800 0.037 0.000 0.921 238 D HN 0.372 nan 8.370 nan 0.000 0.510 239 G N 0.103 108.937 108.800 0.056 0.000 3.042 239 G HA2 0.134 4.087 3.960 -0.013 0.000 0.212 239 G HA3 0.134 4.087 3.960 -0.013 0.000 0.212 239 G C 0.835 175.784 174.900 0.082 0.000 1.166 239 G CA 0.353 45.496 45.100 0.072 0.000 0.767 239 G HN 0.425 nan 8.290 nan 0.000 0.546 240 V N -2.907 117.049 119.914 0.070 0.000 2.838 240 V HA 0.442 4.555 4.120 -0.013 0.000 0.363 240 V C 1.040 177.171 176.094 0.061 0.000 1.324 240 V CA -0.633 61.712 62.300 0.075 0.000 1.220 240 V CB 0.163 32.032 31.823 0.077 0.000 1.328 240 V HN 0.126 nan 8.190 nan 0.000 0.595 241 K N 0.525 120.959 120.400 0.057 0.000 2.365 241 K HA 0.225 4.538 4.320 -0.013 0.000 0.197 241 K C 0.895 177.527 176.600 0.054 0.000 1.042 241 K CA 0.351 56.667 56.287 0.048 0.000 0.987 241 K CB 0.181 32.706 32.500 0.041 0.000 0.779 241 K HN 0.535 nan 8.250 nan 0.000 0.484 242 S N 1.455 117.197 115.700 0.069 0.000 2.562 242 S HA 0.085 4.547 4.470 -0.013 0.000 0.281 242 S C 0.146 174.790 174.600 0.073 0.000 1.333 242 S CA -0.417 57.830 58.200 0.078 0.000 1.052 242 S CB 1.190 64.457 63.200 0.112 0.000 0.884 242 S HN 0.078 nan 8.310 nan 0.000 0.506 243 S N 2.078 117.815 115.700 0.061 0.000 2.592 243 S HA 0.302 4.764 4.470 -0.013 0.000 0.271 243 S C 0.824 175.467 174.600 0.072 0.000 1.326 243 S CA -0.771 57.458 58.200 0.048 0.000 1.024 243 S CB 0.085 63.295 63.200 0.016 0.000 0.921 243 S HN 0.625 nan 8.310 nan 0.000 0.527 244 I N 0.036 120.645 120.570 0.065 0.000 2.993 244 I HA 0.586 4.748 4.170 -0.013 0.000 0.286 244 I C 0.735 176.900 176.117 0.079 0.000 1.215 244 I CA -0.399 60.958 61.300 0.094 0.000 1.393 244 I CB -0.108 37.969 38.000 0.128 0.000 1.371 244 I HN 0.550 nan 8.210 nan 0.000 0.602 245 G N 3.407 112.269 108.800 0.104 0.000 2.932 245 G HA2 0.513 4.466 3.960 -0.013 0.000 0.283 245 G HA3 0.513 4.466 3.960 -0.013 0.000 0.283 245 G C 0.306 175.274 174.900 0.113 0.000 1.336 245 G CA -1.046 44.099 45.100 0.074 0.000 1.056 245 G HN 0.742 nan 8.290 nan 0.000 0.522 246 L N -0.069 121.198 121.223 0.075 0.000 2.201 246 L HA -0.042 4.291 4.340 -0.013 0.000 0.212 246 L C 2.203 179.147 176.870 0.123 0.000 1.105 246 L CA 0.671 55.581 54.840 0.115 0.000 0.775 246 L CB -0.131 41.967 42.059 0.065 0.000 0.913 246 L HN 0.365 nan 8.230 nan 0.000 0.440 247 N N -0.840 117.902 118.700 0.071 0.000 2.368 247 N HA -0.082 4.650 4.740 -0.013 0.000 0.176 247 N C 1.975 177.527 175.510 0.070 0.000 1.021 247 N CA 1.685 54.771 53.050 0.060 0.000 0.888 247 N CB -0.256 38.241 38.487 0.018 0.000 0.995 247 N HN 0.357 nan 8.380 nan 0.000 0.437 248 T N -2.429 112.176 114.554 0.085 0.000 3.009 248 T HA -0.061 4.282 4.350 -0.013 0.000 0.258 248 T C 1.673 176.439 174.700 0.110 0.000 1.063 248 T CA -0.010 62.135 62.100 0.073 0.000 1.139 248 T CB -0.472 68.445 68.868 0.083 0.000 0.890 248 T HN 0.387 nan 8.240 nan 0.000 0.471 249 W N 3.222 124.523 121.300 0.001 0.000 2.317 249 W HA -0.121 4.533 4.660 -0.010 0.000 0.318 249 W C -1.655 174.867 176.519 0.005 0.000 1.227 249 W CA 1.371 58.718 57.345 0.003 0.000 1.269 249 W CB -1.280 28.185 29.460 0.009 0.000 1.155 249 W HN 0.281 nan 8.180 nan 0.000 0.484 250 P HA -0.200 nan 4.420 nan 0.000 0.216 250 P C 1.716 178.782 177.300 -0.391 0.000 1.150 250 P CA 2.205 65.040 63.100 -0.443 0.000 0.837 250 P CB -0.356 31.327 31.700 -0.029 0.000 0.786 251 I N -1.323 119.016 120.570 -0.385 0.000 2.179 251 I HA -0.221 3.941 4.170 -0.013 0.000 0.242 251 I C 2.294 178.163 176.117 -0.413 0.000 1.088 251 I CA 1.401 62.332 61.300 -0.616 0.000 1.357 251 I CB -0.584 37.136 38.000 -0.468 0.000 1.051 251 I HN -0.142 nan 8.210 nan 0.000 0.409 252 I N 0.318 120.723 120.570 -0.275 0.000 2.179 252 I HA -0.313 3.850 4.170 -0.013 0.000 0.242 252 I C 2.801 178.755 176.117 -0.272 0.000 1.088 252 I CA 1.300 62.501 61.300 -0.166 0.000 1.357 252 I CB -0.469 37.554 38.000 0.039 0.000 1.051 252 I HN 0.195 nan 8.210 nan 0.000 0.409 253 R N 0.900 121.020 120.500 -0.634 0.000 2.096 253 R HA -0.228 4.104 4.340 -0.013 0.000 0.240 253 R C 1.556 177.644 176.300 -0.354 0.000 1.139 253 R CA 2.320 57.971 56.100 -0.747 0.000 0.952 253 R CB -0.150 29.317 30.300 -1.389 0.000 0.854 253 R HN 0.340 nan 8.270 nan 0.000 0.436 254 D N -0.581 119.631 120.400 -0.314 0.000 2.277 254 D HA 0.026 4.659 4.640 -0.013 0.000 0.209 254 D C 1.570 177.786 176.300 -0.141 0.000 0.970 254 D CA 0.780 54.678 54.000 -0.169 0.000 0.874 254 D CB 0.344 41.108 40.800 -0.061 0.000 0.982 254 D HN 0.283 nan 8.370 nan 0.000 0.504 255 L N 0.045 121.153 121.223 -0.192 0.000 2.781 255 L HA 0.216 4.549 4.340 -0.013 0.000 0.245 255 L C 0.109 176.909 176.870 -0.117 0.000 1.118 255 L CA 0.044 54.790 54.840 -0.157 0.000 0.918 255 L CB 1.382 43.310 42.059 -0.218 0.000 1.246 255 L HN -0.252 nan 8.230 nan 0.000 0.526 256 V N 0.793 120.648 119.914 -0.097 0.000 2.465 256 V HA 0.099 4.211 4.120 -0.013 0.000 0.279 256 V C 0.688 176.779 176.094 -0.005 0.000 1.045 256 V CA -0.231 62.046 62.300 -0.040 0.000 0.938 256 V CB 1.751 33.574 31.823 -0.001 0.000 0.986 256 V HN 0.156 nan 8.190 nan 0.000 0.467 257 D N 1.980 122.391 120.400 0.019 0.000 2.137 257 D HA 0.035 4.667 4.640 -0.013 0.000 0.202 257 D C 0.297 176.692 176.300 0.159 0.000 0.970 257 D CA 1.238 55.276 54.000 0.063 0.000 0.837 257 D CB 0.567 41.368 40.800 0.002 0.000 0.981 257 D HN 0.605 nan 8.370 nan 0.000 0.475 258 D N -1.178 119.388 120.400 0.276 0.000 2.653 258 D HA 0.380 5.013 4.640 -0.013 0.000 0.258 258 D C -1.420 174.923 176.300 0.070 0.000 1.252 258 D CA -0.537 53.520 54.000 0.095 0.000 0.777 258 D CB 2.040 42.796 40.800 -0.075 0.000 1.339 258 D HN -0.199 nan 8.370 nan 0.000 0.422 259 I N 1.457 121.946 120.570 -0.135 0.000 2.466 259 I HA 0.411 4.573 4.170 -0.013 0.000 0.289 259 I C -0.872 175.148 176.117 -0.161 0.000 1.026 259 I CA -0.754 60.558 61.300 0.019 0.000 1.078 259 I CB 1.619 39.722 38.000 0.171 0.000 1.249 259 I HN 0.139 nan 8.210 nan 0.000 0.429 260 F N 3.164 123.235 119.950 0.202 0.000 2.444 260 F HA 0.424 4.943 4.527 -0.013 0.000 0.342 260 F C 0.752 176.575 175.800 0.038 0.000 1.121 260 F CA -0.720 57.365 58.000 0.141 0.000 0.997 260 F CB 2.076 41.176 39.000 0.167 0.000 1.130 260 F HN 0.363 nan 8.300 nan 0.000 0.454 261 T N 0.582 115.159 114.554 0.038 0.000 2.907 261 T HA 0.768 5.110 4.350 -0.013 0.000 0.284 261 T C -0.531 174.157 174.700 -0.019 0.000 1.004 261 T CA -0.747 61.310 62.100 -0.071 0.000 1.063 261 T CB 1.515 70.194 68.868 -0.315 0.000 0.992 261 T HN 0.558 nan 8.240 nan 0.000 0.483 262 V N -0.396 119.502 119.914 -0.027 0.000 2.760 262 V HA 0.790 4.903 4.120 -0.013 0.000 0.309 262 V C 0.309 176.371 176.094 -0.055 0.000 1.077 262 V CA -0.927 61.355 62.300 -0.030 0.000 0.910 262 V CB 1.051 32.861 31.823 -0.022 0.000 1.008 262 V HN 1.235 nan 8.190 nan 0.000 0.424 263 T N -0.008 114.512 114.554 -0.058 0.000 2.828 263 T HA 0.308 4.651 4.350 -0.013 0.000 0.290 263 T C 0.917 175.569 174.700 -0.081 0.000 1.019 263 T CA -0.020 62.041 62.100 -0.065 0.000 1.031 263 T CB 1.026 69.861 68.868 -0.056 0.000 1.001 263 T HN 0.757 nan 8.240 nan 0.000 0.531 264 E N 0.852 120.999 120.200 -0.088 0.000 2.114 264 E HA -0.210 4.132 4.350 -0.013 0.000 0.199 264 E C 1.684 178.205 176.600 -0.131 0.000 1.008 264 E CA 1.917 58.244 56.400 -0.121 0.000 0.810 264 E CB -0.505 29.130 29.700 -0.109 0.000 0.739 264 E HN 0.911 nan 8.360 nan 0.000 0.456 265 D N 0.388 120.736 120.400 -0.087 0.000 2.117 265 D HA -0.135 4.498 4.640 -0.013 0.000 0.197 265 D C 1.797 178.051 176.300 -0.075 0.000 0.987 265 D CA 1.172 55.131 54.000 -0.067 0.000 0.829 265 D CB 0.125 40.903 40.800 -0.038 0.000 0.961 265 D HN 0.200 nan 8.370 nan 0.000 0.460 266 E N -0.366 119.789 120.200 -0.074 0.000 2.110 266 E HA -0.140 4.202 4.350 -0.013 0.000 0.193 266 E C 2.277 178.815 176.600 -0.104 0.000 0.988 266 E CA 0.679 57.035 56.400 -0.073 0.000 0.804 266 E CB -0.006 29.659 29.700 -0.058 0.000 0.745 266 E HN 0.442 nan 8.360 nan 0.000 0.458 267 I N 1.137 121.626 120.570 -0.135 0.000 2.252 267 I HA -0.279 3.884 4.170 -0.013 0.000 0.245 267 I C 2.264 178.224 176.117 -0.261 0.000 1.102 267 I CA 1.206 62.397 61.300 -0.182 0.000 1.385 267 I CB -0.182 37.699 38.000 -0.198 0.000 1.064 267 I HN 0.005 nan 8.210 nan 0.000 0.414 268 K N -0.044 120.175 120.400 -0.301 0.000 2.057 268 K HA -0.212 4.100 4.320 -0.013 0.000 0.207 268 K C 2.334 178.887 176.600 -0.079 0.000 1.049 268 K CA 1.667 57.743 56.287 -0.352 0.000 0.931 268 K CB -0.495 31.864 32.500 -0.235 0.000 0.714 268 K HN 0.424 nan 8.250 nan 0.000 0.440 269 C N 0.923 120.184 119.300 -0.064 0.000 2.432 269 C HA -0.062 4.390 4.460 -0.013 0.000 0.277 269 C C 2.877 177.817 174.990 -0.082 0.000 1.249 269 C CA 1.246 60.240 59.018 -0.040 0.000 1.725 269 C CB -0.867 26.852 27.740 -0.035 0.000 2.028 269 C HN 0.531 nan 8.230 nan 0.000 0.477 270 A N -0.463 122.292 122.820 -0.108 0.000 1.930 270 A HA -0.102 4.210 4.320 -0.013 0.000 0.217 270 A C 2.281 179.760 177.584 -0.175 0.000 1.175 270 A CA 2.488 54.456 52.037 -0.116 0.000 0.627 270 A CB -1.221 17.719 19.000 -0.100 0.000 0.815 270 A HN 0.640 nan 8.150 nan 0.000 0.443 271 T N -0.511 113.894 114.554 -0.248 0.000 2.708 271 T HA -0.196 4.147 4.350 -0.013 0.000 0.266 271 T C 2.093 176.367 174.700 -0.710 0.000 1.037 271 T CA 1.700 63.539 62.100 -0.434 0.000 1.146 271 T CB -0.251 68.349 68.868 -0.448 0.000 0.865 271 T HN 0.663 nan 8.240 nan 0.000 0.435 272 Q N 0.072 119.579 119.800 -0.489 0.000 2.124 272 Q HA -0.086 4.246 4.340 -0.013 0.000 0.202 272 Q C 2.245 178.165 176.000 -0.134 0.000 0.977 272 Q CA 1.029 56.612 55.803 -0.366 0.000 0.850 272 Q CB -0.260 28.407 28.738 -0.118 0.000 0.901 272 Q HN 0.360 nan 8.270 nan 0.000 0.429 273 L N -0.298 120.853 121.223 -0.120 0.000 2.046 273 L HA -0.144 4.189 4.340 -0.013 0.000 0.208 273 L C 2.098 178.933 176.870 -0.058 0.000 1.077 273 L CA 1.359 56.160 54.840 -0.064 0.000 0.747 273 L CB -0.438 41.581 42.059 -0.067 0.000 0.896 273 L HN 0.103 nan 8.230 nan 0.000 0.432 274 V N -1.446 118.407 119.914 -0.102 0.000 2.343 274 V HA -0.269 3.843 4.120 -0.013 0.000 0.247 274 V C 2.278 178.432 176.094 0.101 0.000 1.051 274 V CA 1.758 64.012 62.300 -0.076 0.000 1.036 274 V CB -0.891 30.867 31.823 -0.107 0.000 0.654 274 V HN 0.525 nan 8.190 nan 0.000 0.451 275 W N 0.778 122.060 121.300 -0.030 0.000 2.333 275 W HA -0.122 4.530 4.660 -0.013 0.000 0.316 275 W C 2.560 179.059 176.519 -0.033 0.000 1.215 275 W CA 1.358 58.690 57.345 -0.022 0.000 1.278 275 W CB -1.066 28.392 29.460 -0.004 0.000 1.154 275 W HN 0.346 nan 8.180 nan 0.000 0.486 276 E N -0.666 119.661 120.200 0.212 0.000 2.112 276 E HA -0.119 4.224 4.350 -0.013 0.000 0.190 276 E C 2.235 178.865 176.600 0.050 0.000 0.979 276 E CA 0.787 57.252 56.400 0.109 0.000 0.814 276 E CB 0.004 29.752 29.700 0.080 0.000 0.762 276 E HN 0.011 nan 8.360 nan 0.000 0.460 277 R N -0.367 120.146 120.500 0.023 0.000 2.175 277 R HA 0.203 4.536 4.340 -0.013 0.000 0.202 277 R C 1.844 178.124 176.300 -0.033 0.000 1.018 277 R CA 0.662 56.754 56.100 -0.013 0.000 1.029 277 R CB 0.033 30.312 30.300 -0.035 0.000 0.959 277 R HN 0.235 nan 8.270 nan 0.000 0.480 278 M N 0.515 120.088 119.600 -0.044 0.000 2.421 278 M HA 0.131 4.603 4.480 -0.013 0.000 0.258 278 M C -0.197 176.102 176.300 -0.002 0.000 1.122 278 M CA 0.116 55.376 55.300 -0.068 0.000 1.078 278 M CB 0.524 33.012 32.600 -0.187 0.000 1.380 278 M HN -0.191 nan 8.290 nan 0.000 0.499 279 K N 0.810 121.233 120.400 0.038 0.000 3.230 279 K HA -0.128 4.184 4.320 -0.013 0.000 0.285 279 K C -0.799 175.843 176.600 0.070 0.000 1.196 279 K CA 0.700 57.018 56.287 0.051 0.000 0.838 279 K CB -2.765 29.756 32.500 0.034 0.000 1.262 279 K HN 0.405 nan 8.250 nan 0.000 0.492 280 L N 0.996 122.270 121.223 0.084 0.000 2.287 280 L HA 0.301 4.634 4.340 -0.013 0.000 0.287 280 L C 0.625 177.577 176.870 0.136 0.000 1.022 280 L CA -1.040 53.846 54.840 0.077 0.000 0.814 280 L CB 0.996 43.047 42.059 -0.012 0.000 1.217 280 L HN -0.050 nan 8.230 nan 0.000 0.420 281 L N 6.584 127.835 121.223 0.046 0.000 2.391 281 L HA 0.296 4.628 4.340 -0.013 0.000 0.249 281 L C 0.253 177.222 176.870 0.166 0.000 1.308 281 L CA -0.015 54.799 54.840 -0.043 0.000 1.209 281 L CB -0.549 41.399 42.059 -0.185 0.000 1.401 281 L HN 0.395 nan 8.230 nan 0.000 0.416 282 I N -0.108 120.689 120.570 0.379 0.000 2.638 282 I HA 0.313 4.475 4.170 -0.013 0.000 0.286 282 I C 0.475 176.849 176.117 0.429 0.000 1.088 282 I CA -0.589 60.889 61.300 0.297 0.000 1.397 282 I CB 0.561 38.675 38.000 0.189 0.000 1.414 282 I HN 0.592 nan 8.210 nan 0.000 0.566 283 E N 4.914 125.272 120.200 0.263 0.000 2.374 283 E HA 0.264 4.607 4.350 -0.013 0.000 0.260 283 E C -2.170 174.536 176.600 0.177 0.000 1.101 283 E CA -1.666 54.891 56.400 0.262 0.000 0.907 283 E CB 0.420 30.227 29.700 0.178 0.000 1.014 283 E HN 0.423 nan 8.360 nan 0.000 0.427 284 P HA -0.166 nan 4.420 nan 0.000 0.217 284 P C 1.034 178.309 177.300 -0.042 0.000 1.148 284 P CA 1.418 64.488 63.100 -0.051 0.000 0.828 284 P CB 0.007 31.596 31.700 -0.186 0.000 0.783 285 T N -0.511 114.052 114.554 0.015 0.000 2.759 285 T HA -0.171 4.171 4.350 -0.013 0.000 0.269 285 T C 1.856 176.585 174.700 0.049 0.000 1.042 285 T CA 1.722 63.841 62.100 0.033 0.000 1.140 285 T CB -0.871 68.038 68.868 0.069 0.000 0.864 285 T HN 0.101 nan 8.240 nan 0.000 0.455 286 A N 1.035 123.896 122.820 0.070 0.000 2.119 286 A HA 0.267 4.579 4.320 -0.013 0.000 0.217 286 A C 2.491 180.098 177.584 0.038 0.000 1.153 286 A CA 1.320 53.401 52.037 0.074 0.000 0.692 286 A CB -0.911 18.148 19.000 0.097 0.000 0.799 286 A HN 0.512 nan 8.150 nan 0.000 0.458 287 G N -0.744 108.053 108.800 -0.004 0.000 2.534 287 G HA2 0.038 3.991 3.960 -0.013 0.000 0.217 287 G HA3 0.038 3.991 3.960 -0.013 0.000 0.217 287 G C 1.320 176.190 174.900 -0.050 0.000 1.128 287 G CA 0.940 46.009 45.100 -0.052 0.000 0.784 287 G HN 0.274 nan 8.290 nan 0.000 0.542 288 V N 1.494 121.390 119.914 -0.030 0.000 2.343 288 V HA -0.096 4.017 4.120 -0.013 0.000 0.247 288 V C 3.099 179.183 176.094 -0.016 0.000 1.051 288 V CA 2.088 64.373 62.300 -0.024 0.000 1.036 288 V CB -0.885 30.939 31.823 0.001 0.000 0.654 288 V HN 0.411 nan 8.190 nan 0.000 0.451 289 G N -0.347 108.452 108.800 -0.001 0.000 2.422 289 G HA2 -0.182 3.771 3.960 -0.013 0.000 0.218 289 G HA3 -0.182 3.771 3.960 -0.013 0.000 0.218 289 G C 1.632 176.490 174.900 -0.070 0.000 1.146 289 G CA 1.211 46.299 45.100 -0.020 0.000 0.769 289 G HN 0.403 nan 8.290 nan 0.000 0.547 290 V N 1.484 121.385 119.914 -0.023 0.000 2.358 290 V HA -0.078 4.034 4.120 -0.013 0.000 0.246 290 V C 3.304 179.343 176.094 -0.092 0.000 1.047 290 V CA 1.839 64.130 62.300 -0.015 0.000 1.035 290 V CB -0.860 30.993 31.823 0.049 0.000 0.658 290 V HN 0.453 nan 8.190 nan 0.000 0.452 291 A N 0.236 123.005 122.820 -0.085 0.000 1.940 291 A HA -0.146 4.166 4.320 -0.013 0.000 0.219 291 A C 2.439 179.951 177.584 -0.120 0.000 1.176 291 A CA 2.168 54.150 52.037 -0.092 0.000 0.631 291 A CB -0.782 18.172 19.000 -0.077 0.000 0.814 291 A HN 0.572 nan 8.150 nan 0.000 0.446 292 A N -0.574 122.163 122.820 -0.139 0.000 1.877 292 A HA -0.040 4.272 4.320 -0.013 0.000 0.216 292 A C 2.177 179.466 177.584 -0.491 0.000 1.186 292 A CA 1.896 53.819 52.037 -0.191 0.000 0.620 292 A CB -0.938 17.991 19.000 -0.118 0.000 0.822 292 A HN 0.465 nan 8.150 nan 0.000 0.443 293 V N -0.145 119.363 119.914 -0.678 0.000 2.667 293 V HA -0.156 3.956 4.120 -0.013 0.000 0.252 293 V C 2.271 178.068 176.094 -0.494 0.000 1.065 293 V CA 1.520 63.165 62.300 -1.091 0.000 1.083 293 V CB -0.646 30.635 31.823 -0.905 0.000 0.692 293 V HN 0.533 nan 8.190 nan 0.000 0.468 294 L N 0.547 121.612 121.223 -0.264 0.000 2.492 294 L HA 0.062 4.395 4.340 -0.013 0.000 0.223 294 L C 1.508 178.339 176.870 -0.066 0.000 1.132 294 L CA 0.211 54.977 54.840 -0.123 0.000 0.850 294 L CB -0.306 41.702 42.059 -0.085 0.000 0.966 294 L HN 0.463 nan 8.230 nan 0.000 0.454 295 S N -1.389 114.274 115.700 -0.063 0.000 2.593 295 S HA 0.002 4.464 4.470 -0.013 0.000 0.269 295 S C 0.856 175.499 174.600 0.071 0.000 1.334 295 S CA -0.519 57.691 58.200 0.018 0.000 1.015 295 S CB 1.511 64.744 63.200 0.055 0.000 0.912 295 S HN 0.162 nan 8.310 nan 0.000 0.541 296 Q N 0.688 120.538 119.800 0.083 0.000 2.096 296 Q HA -0.221 4.111 4.340 -0.013 0.000 0.204 296 Q C 1.854 177.943 176.000 0.148 0.000 0.982 296 Q CA 2.372 58.231 55.803 0.094 0.000 0.850 296 Q CB -0.689 28.098 28.738 0.082 0.000 0.901 296 Q HN 0.998 nan 8.270 nan 0.000 0.422 297 H N -1.221 117.917 119.070 0.113 0.000 2.457 297 H HA -0.070 4.478 4.556 -0.013 0.000 0.294 297 H C 1.162 176.609 175.328 0.198 0.000 1.064 297 H CA 1.371 57.521 56.048 0.171 0.000 1.330 297 H CB -0.318 29.585 29.762 0.235 0.000 1.395 297 H HN 0.381 nan 8.280 nan 0.000 0.541 298 F N 0.810 120.696 119.950 -0.107 0.000 2.451 298 F HA -0.093 4.426 4.527 -0.013 0.000 0.299 298 F C 2.046 177.697 175.800 -0.248 0.000 1.101 298 F CA 0.869 58.630 58.000 -0.398 0.000 1.436 298 F CB 0.047 38.701 39.000 -0.578 0.000 1.074 298 F HN 0.250 nan 8.300 nan 0.000 0.553 299 Q N -0.946 118.833 119.800 -0.035 0.000 2.291 299 Q HA -0.145 4.187 4.340 -0.013 0.000 0.205 299 Q C 2.116 178.040 176.000 -0.126 0.000 0.970 299 Q CA 1.681 57.457 55.803 -0.046 0.000 0.876 299 Q CB -0.283 28.455 28.738 0.001 0.000 0.935 299 Q HN 0.477 nan 8.270 nan 0.000 0.455 300 T N -2.733 111.697 114.554 -0.207 0.000 3.085 300 T HA 0.061 4.403 4.350 -0.013 0.000 0.263 300 T C 0.847 175.400 174.700 -0.244 0.000 1.127 300 T CA -0.190 61.783 62.100 -0.213 0.000 1.103 300 T CB -0.141 68.567 68.868 -0.266 0.000 0.921 300 T HN -0.113 nan 8.240 nan 0.000 0.510 301 V N 3.135 122.820 119.914 -0.382 0.000 2.599 301 V HA 0.183 4.296 4.120 -0.013 0.000 0.300 301 V C 1.039 177.017 176.094 -0.194 0.000 1.034 301 V CA -0.395 61.675 62.300 -0.383 0.000 1.115 301 V CB 0.627 31.950 31.823 -0.832 0.000 0.934 301 V HN 0.642 nan 8.190 nan 0.000 0.485 302 S N 7.677 123.317 115.700 -0.101 0.000 2.561 302 S HA 0.024 4.486 4.470 -0.013 0.000 0.294 302 S C -0.703 173.877 174.600 -0.032 0.000 1.294 302 S CA -0.454 57.718 58.200 -0.047 0.000 1.055 302 S CB 0.561 63.752 63.200 -0.015 0.000 0.819 302 S HN 0.744 nan 8.310 nan 0.000 0.503 303 P HA -0.048 nan 4.420 nan 0.000 0.228 303 P C 0.794 178.101 177.300 0.012 0.000 1.151 303 P CA 0.697 63.796 63.100 -0.001 0.000 0.770 303 P CB 0.100 31.799 31.700 -0.001 0.000 0.786 304 E N 0.014 120.220 120.200 0.010 0.000 2.268 304 E HA -0.020 4.322 4.350 -0.013 0.000 0.195 304 E C 0.659 177.277 176.600 0.029 0.000 0.995 304 E CA 0.511 56.921 56.400 0.017 0.000 0.836 304 E CB -0.311 29.395 29.700 0.010 0.000 0.763 304 E HN 0.175 nan 8.360 nan 0.000 0.491 305 V N 2.791 122.728 119.914 0.039 0.000 2.223 305 V HA 0.041 4.153 4.120 -0.013 0.000 0.249 305 V C 1.197 177.346 176.094 0.092 0.000 1.233 305 V CA 0.159 62.502 62.300 0.071 0.000 1.131 305 V CB 0.594 32.480 31.823 0.106 0.000 1.298 305 V HN -0.029 nan 8.190 nan 0.000 0.498 306 K N 3.427 123.877 120.400 0.083 0.000 2.240 306 K HA 0.177 4.490 4.320 -0.013 0.000 0.202 306 K C 0.625 177.302 176.600 0.128 0.000 1.053 306 K CA 0.777 57.119 56.287 0.092 0.000 0.973 306 K CB 0.191 32.734 32.500 0.072 0.000 0.924 306 K HN 0.624 nan 8.250 nan 0.000 0.477 307 N N 1.015 119.801 118.700 0.143 0.000 2.437 307 N HA 0.273 5.005 4.740 -0.013 0.000 0.243 307 N C -1.062 174.559 175.510 0.187 0.000 1.041 307 N CA -0.092 53.100 53.050 0.236 0.000 0.940 307 N CB 1.019 39.603 38.487 0.161 0.000 1.133 307 N HN 0.065 nan 8.380 nan 0.000 0.506 308 I N 1.695 122.399 120.570 0.223 0.000 2.389 308 I HA 0.250 4.412 4.170 -0.013 0.000 0.288 308 I C -0.439 175.729 176.117 0.083 0.000 0.999 308 I CA -0.913 60.462 61.300 0.126 0.000 1.129 308 I CB 1.530 39.587 38.000 0.096 0.000 1.288 308 I HN 0.485 nan 8.210 nan 0.000 0.444 309 C N 8.280 127.596 119.300 0.028 0.000 2.273 309 C HA 0.586 5.038 4.460 -0.013 0.000 0.328 309 C C 0.085 175.018 174.990 -0.095 0.000 1.275 309 C CA -0.456 58.545 59.018 -0.027 0.000 1.704 309 C CB -0.733 26.991 27.740 -0.026 0.000 2.326 309 C HN 0.630 nan 8.230 nan 0.000 0.517 310 I N 6.555 126.997 120.570 -0.213 0.000 2.359 310 I HA 0.286 4.448 4.170 -0.013 0.000 0.294 310 I C -0.074 176.021 176.117 -0.037 0.000 0.987 310 I CA -0.430 60.781 61.300 -0.148 0.000 1.225 310 I CB 1.646 39.514 38.000 -0.220 0.000 1.366 310 I HN 0.310 nan 8.210 nan 0.000 0.466 311 V N 7.583 127.490 119.914 -0.012 0.000 2.405 311 V HA 0.127 4.239 4.120 -0.013 0.000 0.264 311 V C 0.410 176.535 176.094 0.053 0.000 1.048 311 V CA -0.330 61.973 62.300 0.005 0.000 0.966 311 V CB 0.489 32.272 31.823 -0.066 0.000 1.015 311 V HN 0.463 nan 8.190 nan 0.000 0.477 312 L N 5.464 126.743 121.223 0.094 0.000 2.356 312 L HA 0.165 4.497 4.340 -0.013 0.000 0.282 312 L C 1.599 178.524 176.870 0.090 0.000 1.132 312 L CA -0.074 54.823 54.840 0.095 0.000 0.923 312 L CB 0.677 42.784 42.059 0.081 0.000 1.278 312 L HN 0.861 nan 8.230 nan 0.000 0.436 313 S N 0.625 116.403 115.700 0.130 0.000 2.461 313 S HA 0.140 4.603 4.470 -0.013 0.000 0.228 313 S C 0.865 175.641 174.600 0.294 0.000 1.005 313 S CA 0.298 58.654 58.200 0.259 0.000 0.942 313 S CB 0.260 63.640 63.200 0.301 0.000 0.776 313 S HN 0.654 nan 8.310 nan 0.000 0.514 314 G N -1.315 107.586 108.800 0.168 0.000 2.646 314 G HA2 0.514 4.466 3.960 -0.013 0.000 0.291 314 G HA3 0.514 4.466 3.960 -0.013 0.000 0.291 314 G C -0.229 174.728 174.900 0.095 0.000 1.445 314 G CA -0.262 44.910 45.100 0.121 0.000 0.814 314 G HN 0.387 nan 8.290 nan 0.000 0.495 315 G N -0.392 108.458 108.800 0.083 0.000 3.969 315 G HA2 0.204 4.156 3.960 -0.013 0.000 0.291 315 G HA3 0.204 4.156 3.960 -0.013 0.000 0.291 315 G C -0.087 174.871 174.900 0.097 0.000 1.016 315 G CA -0.316 44.840 45.100 0.092 0.000 0.819 315 G HN 0.368 nan 8.290 nan 0.000 0.493 316 N N 1.482 120.240 118.700 0.097 0.000 2.663 316 N HA 0.253 4.986 4.740 -0.013 0.000 0.250 316 N C -0.927 174.649 175.510 0.111 0.000 1.129 316 N CA 0.126 53.230 53.050 0.089 0.000 0.995 316 N CB 2.000 40.532 38.487 0.075 0.000 1.324 316 N HN 0.084 nan 8.380 nan 0.000 0.512 317 V N 1.126 121.110 119.914 0.117 0.000 2.604 317 V HA 0.267 4.379 4.120 -0.013 0.000 0.305 317 V C -0.638 175.524 176.094 0.113 0.000 1.043 317 V CA -0.902 61.494 62.300 0.159 0.000 0.888 317 V CB 2.198 34.181 31.823 0.267 0.000 0.995 317 V HN 0.313 nan 8.190 nan 0.000 0.429 318 D N 5.072 125.552 120.400 0.132 0.000 2.344 318 D HA 0.222 4.855 4.640 -0.013 0.000 0.253 318 D C 1.166 177.520 176.300 0.089 0.000 1.255 318 D CA 0.270 54.328 54.000 0.096 0.000 0.894 318 D CB 1.453 42.316 40.800 0.105 0.000 1.067 318 D HN 0.545 nan 8.370 nan 0.000 0.492 319 L N 1.831 123.066 121.223 0.019 0.000 2.056 319 L HA -0.166 4.167 4.340 -0.013 0.000 0.207 319 L C 2.306 179.163 176.870 -0.022 0.000 1.078 319 L CA 0.965 55.782 54.840 -0.038 0.000 0.749 319 L CB -0.433 41.572 42.059 -0.089 0.000 0.901 319 L HN 0.323 nan 8.230 nan 0.000 0.433 320 T N -1.695 112.858 114.554 -0.002 0.000 2.821 320 T HA -0.181 4.161 4.350 -0.013 0.000 0.267 320 T C 2.086 176.802 174.700 0.026 0.000 1.046 320 T CA 1.648 63.749 62.100 0.001 0.000 1.139 320 T CB -0.148 68.724 68.868 0.005 0.000 0.871 320 T HN 0.234 nan 8.240 nan 0.000 0.454 321 S N 0.605 116.345 115.700 0.067 0.000 2.489 321 S HA 0.024 4.486 4.470 -0.013 0.000 0.228 321 S C 1.923 176.628 174.600 0.176 0.000 0.995 321 S CA 0.363 58.632 58.200 0.115 0.000 0.934 321 S CB -0.318 62.962 63.200 0.134 0.000 0.771 321 S HN 0.358 nan 8.310 nan 0.000 0.522 322 S N 1.514 117.296 115.700 0.135 0.000 2.593 322 S HA 0.177 4.640 4.470 -0.013 0.000 0.217 322 S C 1.482 175.885 174.600 -0.328 0.000 0.966 322 S CA 0.254 58.469 58.200 0.026 0.000 0.914 322 S CB -0.315 62.991 63.200 0.176 0.000 0.776 322 S HN 0.801 nan 8.310 nan 0.000 0.523 323 I N -0.758 119.728 120.570 -0.141 0.000 2.928 323 I HA -0.011 4.152 4.170 -0.013 0.000 0.266 323 I C 1.639 177.686 176.117 -0.117 0.000 1.234 323 I CA 0.866 62.081 61.300 -0.142 0.000 1.483 323 I CB -0.665 37.293 38.000 -0.071 0.000 1.097 323 I HN -0.008 nan 8.210 nan 0.000 0.455 324 T N 1.385 115.908 114.554 -0.051 0.000 2.809 324 T HA -0.073 4.270 4.350 -0.013 0.000 0.260 324 T C 1.413 176.167 174.700 0.089 0.000 1.039 324 T CA 1.671 63.803 62.100 0.052 0.000 1.141 324 T CB -0.343 68.615 68.868 0.150 0.000 0.869 324 T HN 0.762 nan 8.240 nan 0.000 0.437 325 W N 1.188 122.511 121.300 0.038 0.000 3.211 325 W HA 0.549 5.202 4.660 -0.012 0.000 0.292 325 W C 0.125 176.656 176.519 0.020 0.000 1.268 325 W CA -0.622 56.735 57.345 0.020 0.000 1.702 325 W CB -0.748 28.716 29.460 0.007 0.000 1.092 325 W HN -0.082 nan 8.180 nan 0.000 0.643 326 V N 4.188 123.842 119.914 -0.433 0.000 2.479 326 V HA 0.132 4.245 4.120 -0.013 0.000 0.281 326 V C 0.034 176.065 176.094 -0.105 0.000 1.031 326 V CA 0.246 62.329 62.300 -0.361 0.000 1.038 326 V CB 0.648 32.232 31.823 -0.399 0.000 0.981 326 V HN 0.093 nan 8.190 nan 0.000 0.478 327 K N 6.131 126.511 120.400 -0.034 0.000 2.221 327 K HA 0.458 4.770 4.320 -0.013 0.000 0.258 327 K C -0.246 176.351 176.600 -0.005 0.000 0.944 327 K CA -0.798 55.488 56.287 -0.001 0.000 0.823 327 K CB 1.260 33.779 32.500 0.031 0.000 1.113 327 K HN 0.843 nan 8.250 nan 0.000 0.431 328 Q N 2.412 122.208 119.800 -0.006 0.000 2.340 328 Q HA 0.324 4.657 4.340 -0.013 0.000 0.249 328 Q C -0.480 175.521 176.000 0.002 0.000 0.957 328 Q CA -0.397 55.404 55.803 -0.004 0.000 0.882 328 Q CB 1.304 30.038 28.738 -0.007 0.000 1.235 328 Q HN 0.605 nan 8.270 nan 0.000 0.439 329 A N 0.000 122.821 122.820 0.002 0.000 2.254 329 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 329 A CA 0.000 52.039 52.037 0.003 0.000 0.836 329 A CB 0.000 19.002 19.000 0.003 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486