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 2w94_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTQGLVQLL ANAQCHLRTS TNYNGVHTQF NSALNYKNNG TNTIDGSEAW DATA SEQUENCE CSSIVDTNQY IVAGCEVPRT FMCVALQGRG DADQWVTSYK IRYSLDNVSW DATA SEQUENCE FEYRNGAAVT GVTDRNTVVN HFFDTPIRAR SIAIHPLTWN GHISLRCEFY DATA SEQUENCE TQPVQSSVTQ VGADIYTGDN CALNTGSGKR EVVVPVKFQF EFATLPKVAL DATA SEQUENCE NFDQIDCTDA TNQTRIGVQP RNITTKGFDC VFYTWNENKV YSLRADYIAT DATA SEQUENCE ALE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N -0.355 115.339 115.700 -0.011 0.000 2.423 2 S HA -0.054 4.418 4.470 0.003 0.000 0.231 2 S C 1.340 175.985 174.600 0.075 0.000 1.014 2 S CA 1.608 59.803 58.200 -0.008 0.000 0.965 2 S CB -0.861 62.366 63.200 0.045 0.000 0.785 2 S HN 0.663 nan 8.310 nan 0.000 0.495 3 T N -1.293 113.270 114.554 0.015 0.000 3.176 3 T HA 0.274 4.626 4.350 0.003 0.000 0.263 3 T C 0.259 174.985 174.700 0.044 0.000 1.021 3 T CA -0.573 61.506 62.100 -0.035 0.000 0.905 3 T CB -0.158 68.418 68.868 -0.487 0.000 1.057 3 T HN 0.438 nan 8.240 nan 0.000 0.558 4 Q N 0.762 120.586 119.800 0.040 0.000 2.395 4 Q HA 0.358 4.700 4.340 0.003 0.000 0.271 4 Q C 1.479 177.512 176.000 0.056 0.000 1.026 4 Q CA 1.314 57.145 55.803 0.047 0.000 0.900 4 Q CB 0.031 28.784 28.738 0.026 0.000 1.266 4 Q HN 0.613 nan 8.270 nan 0.000 0.430 5 G N 2.617 111.451 108.800 0.056 0.000 2.245 5 G HA2 -0.281 3.681 3.960 0.003 0.000 0.264 5 G HA3 -0.281 3.681 3.960 0.003 0.000 0.264 5 G C 0.039 174.980 174.900 0.068 0.000 0.985 5 G CA 0.489 45.620 45.100 0.052 0.000 0.625 5 G HN 0.510 nan 8.290 nan 0.000 0.536 6 L N 0.765 122.052 121.223 0.107 0.000 2.379 6 L HA 0.579 4.921 4.340 0.003 0.000 0.269 6 L C 0.876 177.827 176.870 0.135 0.000 1.084 6 L CA -1.166 53.757 54.840 0.138 0.000 0.802 6 L CB 1.639 43.827 42.059 0.216 0.000 1.175 6 L HN -0.076 nan 8.230 nan 0.000 0.448 7 V N 2.127 122.087 119.914 0.077 0.000 2.455 7 V HA 0.056 4.178 4.120 0.003 0.000 0.273 7 V C 0.174 176.260 176.094 -0.013 0.000 1.045 7 V CA -0.374 61.941 62.300 0.025 0.000 0.976 7 V CB 0.928 32.738 31.823 -0.022 0.000 0.993 7 V HN 0.723 nan 8.190 nan 0.000 0.475 8 Q N 4.560 124.328 119.800 -0.052 0.000 2.369 8 Q HA 0.287 4.629 4.340 0.003 0.000 0.247 8 Q C 0.892 176.822 176.000 -0.116 0.000 1.083 8 Q CA -0.185 55.494 55.803 -0.206 0.000 0.905 8 Q CB 0.865 29.515 28.738 -0.147 0.000 1.305 8 Q HN 0.687 nan 8.270 nan 0.000 0.465 9 L N 1.769 122.934 121.223 -0.096 0.000 2.017 9 L HA -0.250 4.092 4.340 0.003 0.000 0.208 9 L C 1.577 178.458 176.870 0.019 0.000 1.073 9 L CA 1.077 55.913 54.840 -0.005 0.000 0.745 9 L CB -0.242 41.863 42.059 0.076 0.000 0.894 9 L HN 0.630 nan 8.230 nan 0.000 0.432 10 L N -0.175 121.062 121.223 0.023 0.000 2.027 10 L HA -0.134 4.208 4.340 0.003 0.000 0.206 10 L C 2.788 179.667 176.870 0.015 0.000 1.074 10 L CA 1.884 56.742 54.840 0.031 0.000 0.745 10 L CB -1.025 41.051 42.059 0.030 0.000 0.898 10 L HN 0.161 nan 8.230 nan 0.000 0.433 11 A N -0.605 122.209 122.820 -0.010 0.000 1.908 11 A HA -0.222 4.100 4.320 0.003 0.000 0.218 11 A C 2.008 179.600 177.584 0.013 0.000 1.181 11 A CA 1.976 54.016 52.037 0.005 0.000 0.627 11 A CB -0.624 18.372 19.000 -0.006 0.000 0.818 11 A HN 0.548 nan 8.150 nan 0.000 0.445 12 N N -0.535 118.168 118.700 0.006 0.000 2.383 12 N HA 0.221 4.962 4.740 0.003 0.000 0.192 12 N C 0.634 176.156 175.510 0.020 0.000 1.141 12 N CA 0.784 53.840 53.050 0.011 0.000 0.851 12 N CB 0.077 38.566 38.487 0.003 0.000 0.976 12 N HN 0.588 nan 8.380 nan 0.000 0.465 13 A N 0.917 123.754 122.820 0.028 0.000 2.745 13 A HA -0.200 4.122 4.320 0.003 0.000 0.296 13 A C 1.246 178.854 177.584 0.041 0.000 1.500 13 A CA 0.655 52.716 52.037 0.040 0.000 0.766 13 A CB -1.511 17.514 19.000 0.042 0.000 1.030 13 A HN 0.294 nan 8.150 nan 0.000 0.489 14 Q N -1.587 118.234 119.800 0.035 0.000 2.392 14 Q HA 0.136 4.477 4.340 0.003 0.000 0.203 14 Q C 0.878 176.906 176.000 0.047 0.000 0.917 14 Q CA 1.312 57.134 55.803 0.030 0.000 0.939 14 Q CB 0.241 28.984 28.738 0.008 0.000 1.063 14 Q HN 1.368 nan 8.270 nan 0.000 0.516 15 C N -1.822 117.517 119.300 0.065 0.000 2.802 15 C HA 0.678 5.140 4.460 0.003 0.000 0.307 15 C C -0.078 174.977 174.990 0.109 0.000 1.222 15 C CA -1.353 57.716 59.018 0.085 0.000 1.580 15 C CB 1.043 28.831 27.740 0.079 0.000 2.119 15 C HN 0.343 nan 8.230 nan 0.000 0.479 16 H N 0.571 119.655 119.070 0.024 0.000 2.525 16 H HA 0.739 5.297 4.556 0.002 0.000 0.339 16 H C -0.897 174.431 175.328 -0.000 0.000 1.109 16 H CA -0.209 55.848 56.048 0.015 0.000 1.352 16 H CB 0.703 30.473 29.762 0.013 0.000 1.461 16 H HN 0.757 nan 8.280 nan 0.000 0.533 17 L N 5.405 126.300 121.223 -0.546 0.000 2.341 17 L HA 0.510 4.852 4.340 0.003 0.000 0.278 17 L C -0.195 176.405 176.870 -0.450 0.000 1.005 17 L CA -0.691 53.933 54.840 -0.360 0.000 0.818 17 L CB 1.674 43.556 42.059 -0.295 0.000 1.259 17 L HN 0.563 nan 8.230 nan 0.000 0.418 18 R N 1.552 121.906 120.500 -0.243 0.000 2.599 18 R HA 0.704 5.046 4.340 0.003 0.000 0.295 18 R C -0.933 175.214 176.300 -0.255 0.000 0.963 18 R CA -0.335 55.653 56.100 -0.186 0.000 0.883 18 R CB 2.073 32.370 30.300 -0.004 0.000 1.171 18 R HN 0.740 nan 8.270 nan 0.000 0.450 19 T N -0.233 114.112 114.554 -0.348 0.000 2.932 19 T HA 0.215 4.566 4.350 0.003 0.000 0.289 19 T C 1.194 175.639 174.700 -0.425 0.000 1.039 19 T CA -0.355 61.422 62.100 -0.538 0.000 1.024 19 T CB 1.752 70.162 68.868 -0.764 0.000 1.090 19 T HN 0.621 nan 8.240 nan 0.000 0.496 20 S N 1.156 116.437 115.700 -0.698 0.000 2.348 20 S HA 0.102 4.573 4.470 0.003 0.000 0.221 20 S C 1.065 175.523 174.600 -0.237 0.000 1.033 20 S CA 0.980 58.766 58.200 -0.691 0.000 1.010 20 S CB -0.976 61.606 63.200 -1.029 0.000 0.891 20 S HN 1.436 nan 8.310 nan 0.000 0.442 21 T N -0.860 113.662 114.554 -0.053 0.000 2.853 21 T HA 0.591 4.943 4.350 0.003 0.000 0.311 21 T C -1.935 172.892 174.700 0.211 0.000 1.307 21 T CA -1.119 60.999 62.100 0.030 0.000 1.019 21 T CB 1.582 70.442 68.868 -0.014 0.000 1.264 21 T HN 0.151 nan 8.240 nan 0.000 0.497 22 N N 0.695 119.485 118.700 0.149 0.000 2.314 22 N HA 0.314 5.056 4.740 0.003 0.000 0.294 22 N C -0.001 175.570 175.510 0.101 0.000 1.029 22 N CA -0.702 52.472 53.050 0.206 0.000 0.845 22 N CB 1.830 40.421 38.487 0.173 0.000 1.321 22 N HN 0.732 nan 8.380 nan 0.000 0.481 23 Y N 2.779 123.032 120.300 -0.078 0.000 2.069 23 Y HA -0.311 4.241 4.550 0.003 0.000 0.278 23 Y C 0.786 176.585 175.900 -0.168 0.000 1.175 23 Y CA 2.095 60.075 58.100 -0.200 0.000 1.134 23 Y CB 0.213 38.395 38.460 -0.463 0.000 0.965 23 Y HN 0.805 nan 8.280 nan 0.000 0.498 24 N N -3.549 115.138 118.700 -0.022 0.000 3.449 24 N HA 0.183 4.925 4.740 0.003 0.000 0.312 24 N C 0.765 176.356 175.510 0.136 0.000 1.557 24 N CA -0.062 52.982 53.050 -0.010 0.000 0.864 24 N CB 0.028 38.463 38.487 -0.088 0.000 1.799 24 N HN -0.020 nan 8.380 nan 0.000 0.554 25 G N -1.043 107.824 108.800 0.111 0.000 2.559 25 G HA2 0.036 3.998 3.960 0.003 0.000 0.216 25 G HA3 0.036 3.998 3.960 0.003 0.000 0.216 25 G C 0.798 175.797 174.900 0.165 0.000 1.126 25 G CA 1.240 46.410 45.100 0.118 0.000 0.778 25 G HN 0.935 nan 8.290 nan 0.000 0.543 26 V N -3.308 116.734 119.914 0.214 0.000 3.176 26 V HA 0.449 4.570 4.120 0.003 0.000 0.332 26 V C 0.442 176.544 176.094 0.013 0.000 1.414 26 V CA -0.472 61.909 62.300 0.134 0.000 1.133 26 V CB -0.650 31.219 31.823 0.078 0.000 1.088 26 V HN 0.196 nan 8.190 nan 0.000 0.473 27 H N 0.782 119.915 119.070 0.106 0.000 2.549 27 H HA 0.418 4.975 4.556 0.002 0.000 0.253 27 H C 1.058 176.467 175.328 0.136 0.000 1.170 27 H CA 0.460 56.560 56.048 0.088 0.000 0.943 27 H CB 0.424 30.238 29.762 0.087 0.000 1.849 27 H HN 0.636 nan 8.280 nan 0.000 0.603 28 T N -2.055 112.618 114.554 0.199 0.000 2.852 28 T HA 0.014 4.366 4.350 0.003 0.000 0.281 28 T C 1.639 176.397 174.700 0.098 0.000 0.993 28 T CA -0.812 61.375 62.100 0.146 0.000 0.933 28 T CB 1.124 69.910 68.868 -0.137 0.000 1.187 28 T HN 0.334 nan 8.240 nan 0.000 0.559 29 Q N -0.177 119.540 119.800 -0.139 0.000 2.439 29 Q HA -0.098 4.243 4.340 0.003 0.000 0.211 29 Q C 1.451 177.380 176.000 -0.118 0.000 0.978 29 Q CA 1.167 56.841 55.803 -0.215 0.000 0.897 29 Q CB -0.730 27.762 28.738 -0.410 0.000 0.956 29 Q HN 0.671 nan 8.270 nan 0.000 0.483 30 F N 2.403 122.287 119.950 -0.111 0.000 2.307 30 F HA -0.114 4.414 4.527 0.003 0.000 0.301 30 F C 1.106 176.712 175.800 -0.324 0.000 1.076 30 F CA 0.800 58.713 58.000 -0.145 0.000 1.383 30 F CB -0.412 38.535 39.000 -0.089 0.000 1.055 30 F HN 0.221 nan 8.300 nan 0.000 0.526 31 N N -1.017 117.541 118.700 -0.236 0.000 2.273 31 N HA 0.027 4.768 4.740 0.003 0.000 0.231 31 N C 1.346 176.589 175.510 -0.446 0.000 1.134 31 N CA 0.614 53.178 53.050 -0.810 0.000 0.856 31 N CB -0.106 38.044 38.487 -0.563 0.000 1.068 31 N HN 0.182 nan 8.380 nan 0.000 0.510 32 S N -1.340 114.259 115.700 -0.169 0.000 2.517 32 S HA 0.322 4.794 4.470 0.003 0.000 0.214 32 S C 1.012 175.619 174.600 0.012 0.000 0.991 32 S CA -0.544 57.650 58.200 -0.009 0.000 0.906 32 S CB 0.257 63.463 63.200 0.010 0.000 0.789 32 S HN 0.231 nan 8.310 nan 0.000 0.513 33 A N 2.133 124.960 122.820 0.012 0.000 2.462 33 A HA 0.515 4.836 4.320 0.003 0.000 0.243 33 A C 0.177 177.817 177.584 0.093 0.000 1.076 33 A CA -0.497 51.574 52.037 0.057 0.000 0.773 33 A CB -0.218 18.833 19.000 0.085 0.000 1.010 33 A HN 0.492 nan 8.150 nan 0.000 0.493 34 L N 2.478 123.731 121.223 0.050 0.000 2.593 34 L HA -0.057 4.285 4.340 0.003 0.000 0.287 34 L C 0.847 177.770 176.870 0.090 0.000 1.243 34 L CA 1.359 56.235 54.840 0.060 0.000 0.890 34 L CB -0.433 41.647 42.059 0.036 0.000 1.134 34 L HN 0.876 nan 8.230 nan 0.000 0.502 35 N N 1.786 120.541 118.700 0.092 0.000 2.753 35 N HA -0.342 4.400 4.740 0.003 0.000 0.251 35 N C -0.341 175.229 175.510 0.099 0.000 1.097 35 N CA 1.074 54.171 53.050 0.079 0.000 0.786 35 N CB -1.838 36.680 38.487 0.052 0.000 1.137 35 N HN 0.671 nan 8.380 nan 0.000 0.566 36 Y N 1.968 122.284 120.300 0.026 0.000 2.620 36 Y HA 0.131 4.682 4.550 0.002 0.000 0.330 36 Y C 0.419 176.332 175.900 0.021 0.000 1.186 36 Y CA 0.587 58.703 58.100 0.027 0.000 1.467 36 Y CB 0.515 38.999 38.460 0.039 0.000 1.262 36 Y HN -0.051 nan 8.280 nan 0.000 0.550 37 K N 5.481 125.481 120.400 -0.668 0.000 2.464 37 K HA 0.306 4.628 4.320 0.003 0.000 0.253 37 K C -1.080 175.076 176.600 -0.739 0.000 0.933 37 K CA -1.123 54.836 56.287 -0.546 0.000 0.801 37 K CB 1.579 33.937 32.500 -0.237 0.000 1.271 37 K HN 0.812 nan 8.250 nan 0.000 0.430 38 N N 0.205 118.625 118.700 -0.466 0.000 3.184 38 N HA 0.151 4.893 4.740 0.003 0.000 0.353 38 N C -0.821 174.607 175.510 -0.137 0.000 1.441 38 N CA -0.853 52.024 53.050 -0.289 0.000 0.723 38 N CB 0.067 38.486 38.487 -0.113 0.000 1.547 38 N HN 0.315 nan 8.380 nan 0.000 0.624 39 N N -0.878 117.779 118.700 -0.072 0.000 2.402 39 N HA 0.209 4.951 4.740 0.003 0.000 0.252 39 N C 0.630 176.122 175.510 -0.031 0.000 1.118 39 N CA -0.007 53.017 53.050 -0.044 0.000 0.945 39 N CB 0.315 38.787 38.487 -0.024 0.000 1.147 39 N HN 0.737 nan 8.380 nan 0.000 0.495 40 G N 1.600 110.380 108.800 -0.032 0.000 2.848 40 G HA2 -0.162 3.800 3.960 0.003 0.000 0.208 40 G HA3 -0.162 3.800 3.960 0.003 0.000 0.208 40 G C 1.215 176.109 174.900 -0.010 0.000 1.152 40 G CA 0.996 46.084 45.100 -0.019 0.000 0.789 40 G HN 0.654 nan 8.290 nan 0.000 0.531 41 T N -3.173 111.375 114.554 -0.010 0.000 3.044 41 T HA 0.166 4.518 4.350 0.003 0.000 0.250 41 T C 0.566 175.266 174.700 -0.001 0.000 1.081 41 T CA -0.260 61.837 62.100 -0.005 0.000 1.040 41 T CB 0.119 68.984 68.868 -0.006 0.000 0.962 41 T HN 0.219 nan 8.240 nan 0.000 0.506 42 N N 0.755 119.455 118.700 -0.001 0.000 2.314 42 N HA 0.300 5.042 4.740 0.003 0.000 0.294 42 N C 0.967 176.482 175.510 0.009 0.000 1.029 42 N CA -0.196 52.857 53.050 0.005 0.000 0.845 42 N CB 1.816 40.305 38.487 0.004 0.000 1.321 42 N HN 0.189 nan 8.380 nan 0.000 0.481 43 T N 0.587 115.149 114.554 0.015 0.000 3.067 43 T HA -0.048 4.304 4.350 0.003 0.000 0.261 43 T C 1.818 176.535 174.700 0.028 0.000 1.110 43 T CA 0.352 62.465 62.100 0.021 0.000 1.113 43 T CB -0.468 68.416 68.868 0.028 0.000 0.917 43 T HN 0.662 nan 8.240 nan 0.000 0.499 44 I N 0.975 121.562 120.570 0.028 0.000 2.830 44 I HA 0.018 4.190 4.170 0.003 0.000 0.263 44 I C 1.488 177.628 176.117 0.038 0.000 1.230 44 I CA 1.247 62.569 61.300 0.036 0.000 1.480 44 I CB -0.454 37.564 38.000 0.030 0.000 1.095 44 I HN 0.077 nan 8.210 nan 0.000 0.455 45 D N 1.033 121.451 120.400 0.031 0.000 2.340 45 D HA 0.244 4.886 4.640 0.003 0.000 0.220 45 D C 1.214 177.525 176.300 0.019 0.000 1.039 45 D CA 0.656 54.680 54.000 0.041 0.000 0.866 45 D CB -0.056 40.774 40.800 0.050 0.000 0.913 45 D HN 0.545 nan 8.370 nan 0.000 0.523 46 G N 0.950 109.733 108.800 -0.028 0.000 2.525 46 G HA2 -0.221 3.741 3.960 0.003 0.000 0.248 46 G HA3 -0.221 3.741 3.960 0.003 0.000 0.248 46 G C -0.062 174.715 174.900 -0.205 0.000 1.238 46 G CA 0.271 45.259 45.100 -0.186 0.000 0.926 46 G HN 0.907 nan 8.290 nan 0.000 0.574 47 S N -0.194 115.254 115.700 -0.420 0.000 2.585 47 S HA 0.613 5.085 4.470 0.003 0.000 0.277 47 S C 0.129 174.766 174.600 0.060 0.000 1.241 47 S CA 0.118 58.197 58.200 -0.201 0.000 1.041 47 S CB 1.909 64.952 63.200 -0.260 0.000 0.987 47 S HN 0.674 nan 8.310 nan 0.000 0.512 48 E N 1.263 121.544 120.200 0.136 0.000 2.261 48 E HA 0.508 4.860 4.350 0.003 0.000 0.308 48 E C -0.116 176.613 176.600 0.214 0.000 1.400 48 E CA -0.299 56.286 56.400 0.309 0.000 1.542 48 E CB -0.074 29.735 29.700 0.182 0.000 1.369 48 E HN 0.758 nan 8.360 nan 0.000 0.493 49 A N 1.150 124.042 122.820 0.121 0.000 2.550 49 A HA 0.205 4.527 4.320 0.003 0.000 0.295 49 A C -2.082 175.546 177.584 0.075 0.000 1.001 49 A CA -1.054 51.034 52.037 0.085 0.000 0.660 49 A CB 0.178 19.216 19.000 0.064 0.000 1.308 49 A HN 0.387 nan 8.150 nan 0.000 0.426 50 W N 1.767 123.040 121.300 -0.045 0.000 2.253 50 W HA 0.556 5.217 4.660 0.001 0.000 0.322 50 W C -0.659 175.869 176.519 0.015 0.000 1.342 50 W CA -0.250 57.075 57.345 -0.033 0.000 1.218 50 W CB 0.709 30.129 29.460 -0.068 0.000 1.205 50 W HN 0.744 nan 8.180 nan 0.000 0.551 51 C N 6.151 125.046 119.300 -0.675 0.000 2.441 51 C HA 0.573 5.035 4.460 0.003 0.000 0.318 51 C C 0.604 175.143 174.990 -0.752 0.000 1.222 51 C CA -0.827 57.768 59.018 -0.706 0.000 1.474 51 C CB 0.454 28.033 27.740 -0.267 0.000 2.125 51 C HN 0.735 nan 8.230 nan 0.000 0.479 52 S N 1.463 116.680 115.700 -0.806 0.000 2.600 52 S HA 0.265 4.737 4.470 0.003 0.000 0.265 52 S C 0.920 175.500 174.600 -0.033 0.000 1.325 52 S CA 0.129 58.087 58.200 -0.404 0.000 1.002 52 S CB 1.179 64.091 63.200 -0.480 0.000 0.921 52 S HN 0.806 nan 8.310 nan 0.000 0.554 53 S N 0.470 116.178 115.700 0.013 0.000 2.412 53 S HA 0.267 4.739 4.470 0.003 0.000 0.223 53 S C 0.612 175.218 174.600 0.010 0.000 1.048 53 S CA -0.246 58.002 58.200 0.080 0.000 0.954 53 S CB -0.545 62.651 63.200 -0.006 0.000 0.840 53 S HN 0.663 nan 8.310 nan 0.000 0.503 54 I N 2.443 122.969 120.570 -0.074 0.000 2.395 54 I HA 0.249 4.421 4.170 0.003 0.000 0.289 54 I C -0.923 175.051 176.117 -0.239 0.000 1.023 54 I CA -0.486 60.749 61.300 -0.109 0.000 1.350 54 I CB 1.692 39.642 38.000 -0.084 0.000 1.409 54 I HN -0.059 nan 8.210 nan 0.000 0.507 55 V N 6.202 125.969 119.914 -0.245 0.000 2.259 55 V HA 0.279 4.401 4.120 0.003 0.000 0.267 55 V C -0.461 175.519 176.094 -0.191 0.000 1.051 55 V CA -0.246 61.800 62.300 -0.424 0.000 0.830 55 V CB 0.214 31.804 31.823 -0.390 0.000 1.080 55 V HN 0.886 nan 8.190 nan 0.000 0.467 56 D N 2.147 122.421 120.400 -0.210 0.000 2.825 56 D HA 0.208 4.849 4.640 0.003 0.000 0.327 56 D C 0.608 176.980 176.300 0.121 0.000 1.277 56 D CA 0.103 54.147 54.000 0.073 0.000 0.950 56 D CB 1.356 42.192 40.800 0.059 0.000 1.438 56 D HN 0.224 nan 8.370 nan 0.000 0.526 57 T N -2.634 112.070 114.554 0.250 0.000 3.278 57 T HA 0.249 4.601 4.350 0.003 0.000 0.251 57 T C 0.029 174.862 174.700 0.222 0.000 1.039 57 T CA -0.343 61.934 62.100 0.294 0.000 0.935 57 T CB -0.713 68.315 68.868 0.267 0.000 1.034 57 T HN 0.333 nan 8.240 nan 0.000 0.575 58 N N 0.947 119.740 118.700 0.156 0.000 2.200 58 N HA 0.127 4.869 4.740 0.003 0.000 0.224 58 N C -0.116 175.499 175.510 0.175 0.000 1.179 58 N CA -0.165 52.997 53.050 0.186 0.000 0.877 58 N CB 0.616 39.175 38.487 0.121 0.000 1.072 58 N HN 0.440 nan 8.380 nan 0.000 0.519 59 Q N 0.762 120.612 119.800 0.083 0.000 2.212 59 Q HA 0.368 4.709 4.340 0.003 0.000 0.238 59 Q C -0.420 175.598 176.000 0.030 0.000 0.955 59 Q CA -0.342 55.439 55.803 -0.037 0.000 0.906 59 Q CB 1.164 29.853 28.738 -0.082 0.000 1.215 59 Q HN 0.286 nan 8.270 nan 0.000 0.478 60 Y N -2.304 117.978 120.300 -0.030 0.000 2.702 60 Y HA 0.624 5.176 4.550 0.003 0.000 0.336 60 Y C -1.659 174.017 175.900 -0.372 0.000 1.203 60 Y CA -1.212 56.711 58.100 -0.295 0.000 1.072 60 Y CB 0.899 38.845 38.460 -0.857 0.000 1.327 60 Y HN 0.551 nan 8.280 nan 0.000 0.456 61 I N 2.757 123.204 120.570 -0.206 0.000 2.436 61 I HA 0.717 4.889 4.170 0.003 0.000 0.289 61 I C -1.517 174.576 176.117 -0.040 0.000 1.010 61 I CA -1.138 59.940 61.300 -0.371 0.000 1.098 61 I CB 1.488 39.100 38.000 -0.646 0.000 1.266 61 I HN 0.616 nan 8.210 nan 0.000 0.434 62 V N 7.211 127.118 119.914 -0.011 0.000 2.398 62 V HA 0.669 4.791 4.120 0.003 0.000 0.286 62 V C 0.362 176.456 176.094 0.001 0.000 1.026 62 V CA -0.565 61.758 62.300 0.039 0.000 0.868 62 V CB 1.210 33.069 31.823 0.060 0.000 0.982 62 V HN 0.800 nan 8.190 nan 0.000 0.443 63 A N 3.508 126.316 122.820 -0.021 0.000 2.292 63 A HA 0.847 5.169 4.320 0.003 0.000 0.319 63 A C 0.332 177.904 177.584 -0.020 0.000 1.206 63 A CA -0.132 51.880 52.037 -0.042 0.000 0.835 63 A CB 1.069 19.991 19.000 -0.131 0.000 1.164 63 A HN 1.121 nan 8.150 nan 0.000 0.505 64 G N 0.513 109.345 108.800 0.053 0.000 2.544 64 G HA2 0.515 4.477 3.960 0.003 0.000 0.313 64 G HA3 0.515 4.477 3.960 0.003 0.000 0.313 64 G C -0.881 174.069 174.900 0.084 0.000 1.316 64 G CA -0.286 44.862 45.100 0.079 0.000 0.944 64 G HN 0.828 nan 8.290 nan 0.000 0.489 65 C N 1.662 121.006 119.300 0.072 0.000 2.455 65 C HA 0.414 4.876 4.460 0.003 0.000 0.320 65 C C 1.357 176.370 174.990 0.039 0.000 1.226 65 C CA -0.545 58.508 59.018 0.059 0.000 1.569 65 C CB 1.689 29.466 27.740 0.062 0.000 2.200 65 C HN 0.935 nan 8.230 nan 0.000 0.491 66 E N 0.647 120.863 120.200 0.026 0.000 2.285 66 E HA -0.019 4.332 4.350 0.003 0.000 0.194 66 E C 0.064 176.669 176.600 0.008 0.000 0.997 66 E CA 0.837 57.246 56.400 0.014 0.000 0.845 66 E CB 0.263 29.968 29.700 0.008 0.000 0.782 66 E HN 0.507 nan 8.360 nan 0.000 0.491 67 V N 3.708 123.625 119.914 0.006 0.000 2.364 67 V HA 0.163 4.285 4.120 0.003 0.000 0.272 67 V C -2.249 173.841 176.094 -0.007 0.000 1.036 67 V CA -2.086 60.212 62.300 -0.004 0.000 0.880 67 V CB 0.886 32.702 31.823 -0.011 0.000 0.991 67 V HN -0.025 nan 8.190 nan 0.000 0.460 68 P HA 0.134 nan 4.420 nan 0.000 0.265 68 P C -0.483 176.795 177.300 -0.036 0.000 1.187 68 P CA 0.221 63.320 63.100 -0.001 0.000 0.766 68 P CB 0.444 32.142 31.700 -0.003 0.000 0.820 69 R N 1.088 121.557 120.500 -0.051 0.000 2.837 69 R HA 0.510 4.851 4.340 0.003 0.000 0.271 69 R C -0.640 175.568 176.300 -0.154 0.000 0.993 69 R CA -0.654 55.325 56.100 -0.201 0.000 0.931 69 R CB 0.851 30.828 30.300 -0.538 0.000 1.206 69 R HN 0.252 nan 8.270 nan 0.000 0.474 70 T N 2.582 117.028 114.554 -0.179 0.000 2.762 70 T HA 0.359 4.711 4.350 0.003 0.000 0.303 70 T C -0.355 174.271 174.700 -0.124 0.000 0.977 70 T CA -0.233 61.820 62.100 -0.078 0.000 0.961 70 T CB -0.249 68.600 68.868 -0.031 0.000 0.944 70 T HN 0.179 nan 8.240 nan 0.000 0.481 71 F N 4.026 123.956 119.950 -0.033 0.000 2.444 71 F HA 0.241 4.770 4.527 0.003 0.000 0.360 71 F C 1.501 177.434 175.800 0.222 0.000 1.106 71 F CA -0.722 57.322 58.000 0.072 0.000 1.170 71 F CB 0.867 39.830 39.000 -0.061 0.000 1.113 71 F HN 0.416 nan 8.300 nan 0.000 0.521 72 M N 2.131 121.959 119.600 0.379 0.000 2.466 72 M HA 0.118 4.600 4.480 0.003 0.000 0.265 72 M C 0.188 176.577 176.300 0.148 0.000 1.122 72 M CA 0.584 56.078 55.300 0.323 0.000 1.157 72 M CB -0.218 32.526 32.600 0.241 0.000 1.352 72 M HN 0.552 nan 8.290 nan 0.000 0.464 73 C N 0.083 119.397 119.300 0.023 0.000 3.090 73 C HA 0.656 5.118 4.460 0.003 0.000 0.347 73 C C -1.302 173.642 174.990 -0.078 0.000 1.147 73 C CA -0.899 57.775 59.018 -0.574 0.000 1.305 73 C CB 1.116 28.123 27.740 -1.222 0.000 1.692 73 C HN 0.162 nan 8.230 nan 0.000 0.506 74 V N 5.591 125.315 119.914 -0.316 0.000 2.448 74 V HA 0.870 4.992 4.120 0.003 0.000 0.295 74 V C 0.232 176.248 176.094 -0.131 0.000 1.025 74 V CA 0.389 62.607 62.300 -0.137 0.000 0.859 74 V CB 1.465 33.270 31.823 -0.031 0.000 0.988 74 V HN 1.464 nan 8.190 nan 0.000 0.431 75 A N 6.746 129.517 122.820 -0.082 0.000 2.292 75 A HA 0.841 5.163 4.320 0.003 0.000 0.319 75 A C -1.022 176.507 177.584 -0.091 0.000 1.206 75 A CA -0.520 51.511 52.037 -0.010 0.000 0.835 75 A CB 1.264 20.355 19.000 0.153 0.000 1.164 75 A HN 1.009 nan 8.150 nan 0.000 0.505 76 L N 1.249 122.453 121.223 -0.030 0.000 2.333 76 L HA 0.711 5.053 4.340 0.003 0.000 0.269 76 L C -0.253 176.629 176.870 0.019 0.000 1.010 76 L CA -0.086 54.731 54.840 -0.037 0.000 0.818 76 L CB 1.964 44.014 42.059 -0.014 0.000 1.306 76 L HN 0.860 nan 8.230 nan 0.000 0.430 77 Q N 1.323 121.142 119.800 0.033 0.000 2.377 77 Q HA 0.604 4.946 4.340 0.003 0.000 0.279 77 Q C -0.691 175.365 176.000 0.092 0.000 1.049 77 Q CA -0.541 55.290 55.803 0.047 0.000 0.825 77 Q CB 1.938 30.702 28.738 0.044 0.000 1.401 77 Q HN 0.888 nan 8.270 nan 0.000 0.404 78 G N 1.366 110.229 108.800 0.105 0.000 2.553 78 G HA2 0.234 4.196 3.960 0.003 0.000 0.278 78 G HA3 0.234 4.196 3.960 0.003 0.000 0.278 78 G C -0.728 174.280 174.900 0.180 0.000 1.349 78 G CA -0.490 44.742 45.100 0.220 0.000 1.037 78 G HN 0.655 nan 8.290 nan 0.000 0.508 79 R N -0.612 120.015 120.500 0.211 0.000 2.389 79 R HA 0.315 4.657 4.340 0.003 0.000 0.295 79 R C 1.432 177.816 176.300 0.140 0.000 1.075 79 R CA 0.358 56.547 56.100 0.148 0.000 1.005 79 R CB 0.609 30.974 30.300 0.110 0.000 0.987 79 R HN 0.477 nan 8.270 nan 0.000 0.452 80 G N 2.478 111.345 108.800 0.112 0.000 2.572 80 G HA2 -0.182 3.779 3.960 0.003 0.000 0.216 80 G HA3 -0.182 3.779 3.960 0.003 0.000 0.216 80 G C 0.509 175.451 174.900 0.069 0.000 1.133 80 G CA 0.578 45.728 45.100 0.084 0.000 0.791 80 G HN 0.864 nan 8.290 nan 0.000 0.538 81 D N -0.735 119.705 120.400 0.067 0.000 2.469 81 D HA 0.451 5.092 4.640 0.003 0.000 0.213 81 D C 0.605 176.933 176.300 0.046 0.000 1.135 81 D CA 0.424 54.451 54.000 0.045 0.000 0.834 81 D CB 0.575 41.391 40.800 0.027 0.000 1.009 81 D HN 0.246 nan 8.370 nan 0.000 0.507 82 A N 0.122 122.981 122.820 0.067 0.000 2.612 82 A HA 0.411 4.733 4.320 0.003 0.000 0.293 82 A C -1.542 176.107 177.584 0.109 0.000 1.075 82 A CA -0.727 51.343 52.037 0.056 0.000 0.680 82 A CB 1.247 20.247 19.000 -0.000 0.000 1.279 82 A HN -0.115 nan 8.150 nan 0.000 0.411 83 D N 1.922 122.372 120.400 0.084 0.000 2.688 83 D HA 0.325 4.966 4.640 0.003 0.000 0.228 83 D C -0.342 175.840 176.300 -0.196 0.000 1.116 83 D CA 0.863 54.937 54.000 0.122 0.000 1.023 83 D CB 0.018 40.868 40.800 0.084 0.000 1.100 83 D HN 0.440 nan 8.370 nan 0.000 0.487 84 Q N 0.775 120.558 119.800 -0.029 0.000 2.347 84 Q HA 0.667 5.009 4.340 0.003 0.000 0.271 84 Q C -0.980 175.096 176.000 0.127 0.000 1.064 84 Q CA -1.121 54.585 55.803 -0.163 0.000 0.800 84 Q CB 2.451 31.148 28.738 -0.068 0.000 1.304 84 Q HN 0.349 nan 8.270 nan 0.000 0.438 85 W N -0.818 120.535 121.300 0.090 0.000 3.057 85 W HA 0.588 5.250 4.660 0.003 0.000 0.328 85 W C -2.270 174.339 176.519 0.151 0.000 1.232 85 W CA -0.926 56.475 57.345 0.093 0.000 1.187 85 W CB 0.038 29.547 29.460 0.080 0.000 1.417 85 W HN 0.274 nan 8.180 nan 0.000 0.569 86 V N 2.691 122.875 119.914 0.451 0.000 2.383 86 V HA 0.285 4.407 4.120 0.003 0.000 0.275 86 V C 1.043 177.407 176.094 0.450 0.000 1.036 86 V CA 0.357 62.900 62.300 0.405 0.000 0.889 86 V CB 1.022 33.031 31.823 0.310 0.000 0.985 86 V HN 0.809 nan 8.190 nan 0.000 0.459 87 T N 0.185 114.981 114.554 0.402 0.000 3.054 87 T HA 0.126 4.478 4.350 0.003 0.000 0.259 87 T C 0.645 175.486 174.700 0.234 0.000 1.092 87 T CA 0.558 62.850 62.100 0.320 0.000 1.121 87 T CB 0.149 69.163 68.868 0.243 0.000 0.912 87 T HN 0.784 nan 8.240 nan 0.000 0.489 88 S N 0.212 116.066 115.700 0.257 0.000 2.565 88 S HA 0.680 5.151 4.470 0.003 0.000 0.269 88 S C -1.537 173.253 174.600 0.316 0.000 1.153 88 S CA -1.211 57.096 58.200 0.179 0.000 0.835 88 S CB 1.581 64.819 63.200 0.063 0.000 1.122 88 S HN 0.679 nan 8.310 nan 0.000 0.462 89 Y N -0.834 119.563 120.300 0.162 0.000 2.670 89 Y HA 0.808 5.360 4.550 0.004 0.000 0.334 89 Y C -1.016 175.002 175.900 0.196 0.000 1.185 89 Y CA -1.256 56.967 58.100 0.205 0.000 1.053 89 Y CB 0.830 39.425 38.460 0.225 0.000 1.298 89 Y HN 0.999 nan 8.280 nan 0.000 0.459 90 K N 1.621 122.263 120.400 0.403 0.000 2.238 90 K HA 0.781 5.103 4.320 0.003 0.000 0.239 90 K C -1.456 175.458 176.600 0.523 0.000 0.987 90 K CA -0.791 55.700 56.287 0.339 0.000 0.857 90 K CB 2.306 34.931 32.500 0.209 0.000 1.154 90 K HN 0.657 nan 8.250 nan 0.000 0.439 91 I N 1.692 122.552 120.570 0.484 0.000 2.465 91 I HA 0.394 4.566 4.170 0.003 0.000 0.291 91 I C -0.401 175.959 176.117 0.406 0.000 1.014 91 I CA -0.728 60.879 61.300 0.512 0.000 1.093 91 I CB 1.863 40.202 38.000 0.564 0.000 1.267 91 I HN 0.714 nan 8.210 nan 0.000 0.431 92 R N 5.291 126.017 120.500 0.376 0.000 2.854 92 R HA 0.748 5.090 4.340 0.003 0.000 0.271 92 R C -1.557 174.972 176.300 0.383 0.000 0.994 92 R CA -0.769 55.518 56.100 0.312 0.000 0.945 92 R CB 2.879 33.324 30.300 0.243 0.000 1.194 92 R HN 0.588 nan 8.270 nan 0.000 0.476 93 Y N -2.635 117.747 120.300 0.136 0.000 2.656 93 Y HA 0.696 5.248 4.550 0.003 0.000 0.334 93 Y C -1.232 174.196 175.900 -0.787 0.000 1.179 93 Y CA -1.060 56.806 58.100 -0.390 0.000 1.050 93 Y CB 1.794 40.026 38.460 -0.378 0.000 1.308 93 Y HN 0.499 nan 8.280 nan 0.000 0.456 94 S N 1.112 116.251 115.700 -0.934 0.000 2.546 94 S HA 0.493 4.965 4.470 0.003 0.000 0.272 94 S C -0.934 173.451 174.600 -0.359 0.000 1.140 94 S CA -0.568 57.114 58.200 -0.864 0.000 0.920 94 S CB 1.657 63.764 63.200 -1.822 0.000 1.083 94 S HN 0.953 nan 8.310 nan 0.000 0.476 95 L N 3.745 124.896 121.223 -0.119 0.000 2.200 95 L HA 0.397 4.739 4.340 0.003 0.000 0.200 95 L C 1.658 178.493 176.870 -0.059 0.000 1.072 95 L CA 1.968 56.778 54.840 -0.049 0.000 0.787 95 L CB -0.336 41.732 42.059 0.015 0.000 0.957 95 L HN 0.853 nan 8.230 nan 0.000 0.459 96 D N -2.142 118.229 120.400 -0.048 0.000 2.349 96 D HA -0.022 4.620 4.640 0.003 0.000 0.214 96 D C 0.347 176.630 176.300 -0.029 0.000 1.063 96 D CA 0.253 54.240 54.000 -0.022 0.000 0.847 96 D CB -0.666 40.141 40.800 0.010 0.000 0.933 96 D HN 0.515 nan 8.370 nan 0.000 0.513 97 N N -1.375 117.274 118.700 -0.085 0.000 2.776 97 N HA -0.164 4.578 4.740 0.003 0.000 0.250 97 N C 0.114 175.676 175.510 0.087 0.000 1.112 97 N CA 0.538 53.586 53.050 -0.004 0.000 0.733 97 N CB -1.054 37.456 38.487 0.039 0.000 1.097 97 N HN 0.163 nan 8.380 nan 0.000 0.558 98 V N -2.090 117.854 119.914 0.050 0.000 3.161 98 V HA 0.178 4.300 4.120 0.003 0.000 0.221 98 V C 0.791 176.934 176.094 0.081 0.000 1.296 98 V CA 0.681 63.026 62.300 0.074 0.000 1.306 98 V CB 0.903 32.748 31.823 0.036 0.000 1.171 98 V HN 0.156 nan 8.190 nan 0.000 0.513 99 S N -0.036 115.658 115.700 -0.010 0.000 2.508 99 S HA 0.493 4.965 4.470 0.003 0.000 0.284 99 S C -1.366 173.038 174.600 -0.327 0.000 1.192 99 S CA -0.348 57.756 58.200 -0.160 0.000 1.070 99 S CB 0.837 63.939 63.200 -0.164 0.000 1.004 99 S HN 0.348 nan 8.310 nan 0.000 0.493 100 W N 2.071 122.973 121.300 -0.663 0.000 2.706 100 W HA 0.692 5.354 4.660 0.003 0.000 0.346 100 W C -0.921 174.917 176.519 -1.135 0.000 1.071 100 W CA -0.649 56.297 57.345 -0.665 0.000 1.206 100 W CB 0.893 30.122 29.460 -0.385 0.000 1.413 100 W HN 0.494 nan 8.180 nan 0.000 0.542 101 F N 0.709 120.476 119.950 -0.305 0.000 2.603 101 F HA 0.419 4.948 4.527 0.003 0.000 0.317 101 F C 0.072 175.620 175.800 -0.420 0.000 1.066 101 F CA -1.340 56.407 58.000 -0.423 0.000 0.941 101 F CB 1.666 40.297 39.000 -0.614 0.000 1.291 101 F HN 0.101 nan 8.300 nan 0.000 0.472 102 E N 0.964 121.165 120.200 0.001 0.000 2.166 102 E HA 0.151 4.503 4.350 0.003 0.000 0.275 102 E C -1.423 175.320 176.600 0.239 0.000 0.941 102 E CA -0.880 55.572 56.400 0.088 0.000 0.784 102 E CB 2.006 31.743 29.700 0.062 0.000 1.115 102 E HN 0.609 nan 8.360 nan 0.000 0.399 103 Y N 2.743 123.191 120.300 0.247 0.000 2.610 103 Y HA -0.079 4.473 4.550 0.003 0.000 0.332 103 Y C 0.707 176.721 175.900 0.191 0.000 1.201 103 Y CA 0.212 58.490 58.100 0.297 0.000 1.465 103 Y CB 0.360 39.019 38.460 0.332 0.000 1.283 103 Y HN 0.654 nan 8.280 nan 0.000 0.563 104 R N 3.394 123.692 120.500 -0.336 0.000 3.627 104 R HA -0.364 3.978 4.340 0.003 0.000 0.281 104 R C 0.253 176.497 176.300 -0.093 0.000 1.140 104 R CA 0.939 56.851 56.100 -0.313 0.000 0.761 104 R CB -1.909 28.109 30.300 -0.470 0.000 1.181 104 R HN 0.888 nan 8.270 nan 0.000 0.472 105 N N -0.849 117.848 118.700 -0.005 0.000 2.708 105 N HA -0.225 4.517 4.740 0.003 0.000 0.249 105 N C 0.669 176.189 175.510 0.017 0.000 1.097 105 N CA 2.450 55.512 53.050 0.020 0.000 0.710 105 N CB -1.106 37.384 38.487 0.006 0.000 1.032 105 N HN 0.901 nan 8.380 nan 0.000 0.551 106 G N -2.988 105.834 108.800 0.035 0.000 2.157 106 G HA2 -0.035 3.927 3.960 0.003 0.000 0.248 106 G HA3 -0.035 3.927 3.960 0.003 0.000 0.248 106 G C 0.359 175.276 174.900 0.028 0.000 0.979 106 G CA 0.749 45.873 45.100 0.039 0.000 0.650 106 G HN 1.336 nan 8.290 nan 0.000 0.529 107 A N 0.050 122.868 122.820 -0.003 0.000 2.366 107 A HA 0.843 5.165 4.320 0.003 0.000 0.249 107 A C 1.117 178.692 177.584 -0.014 0.000 1.084 107 A CA 0.919 52.945 52.037 -0.018 0.000 0.794 107 A CB 0.396 19.367 19.000 -0.049 0.000 1.034 107 A HN 2.116 nan 8.150 nan 0.000 0.491 108 A N 0.739 123.545 122.820 -0.023 0.000 2.445 108 A HA 0.507 4.828 4.320 0.003 0.000 0.242 108 A C -0.011 177.488 177.584 -0.141 0.000 1.075 108 A CA -0.047 51.956 52.037 -0.055 0.000 0.777 108 A CB -0.029 18.951 19.000 -0.034 0.000 1.013 108 A HN 1.137 nan 8.150 nan 0.000 0.493 109 V N 1.618 121.342 119.914 -0.318 0.000 2.680 109 V HA 0.337 4.459 4.120 0.003 0.000 0.309 109 V C 0.456 176.258 176.094 -0.486 0.000 1.052 109 V CA -0.583 61.414 62.300 -0.504 0.000 0.908 109 V CB 1.944 33.240 31.823 -0.878 0.000 1.001 109 V HN 0.958 nan 8.190 nan 0.000 0.431 110 T N 4.046 118.455 114.554 -0.241 0.000 2.853 110 T HA 0.372 4.723 4.350 0.003 0.000 0.298 110 T C 0.730 175.441 174.700 0.019 0.000 0.978 110 T CA 0.639 62.698 62.100 -0.068 0.000 1.152 110 T CB 0.967 69.845 68.868 0.017 0.000 0.914 110 T HN 0.974 nan 8.240 nan 0.000 0.539 111 G N 1.868 110.752 108.800 0.140 0.000 2.882 111 G HA2 0.632 4.594 3.960 0.003 0.000 0.164 111 G HA3 0.632 4.594 3.960 0.003 0.000 0.164 111 G C 0.124 175.134 174.900 0.183 0.000 1.429 111 G CA -0.238 45.045 45.100 0.304 0.000 1.059 111 G HN 0.812 nan 8.290 nan 0.000 0.581 112 V N -3.251 116.764 119.914 0.168 0.000 3.177 112 V HA 0.818 4.940 4.120 0.003 0.000 0.319 112 V C 0.579 176.598 176.094 -0.126 0.000 1.125 112 V CA 0.345 62.646 62.300 0.002 0.000 1.029 112 V CB 1.553 33.343 31.823 -0.055 0.000 1.119 112 V HN 1.053 nan 8.190 nan 0.000 0.452 113 T N -2.038 112.270 114.554 -0.409 0.000 3.209 113 T HA 0.419 4.771 4.350 0.003 0.000 0.295 113 T C -0.195 173.827 174.700 -1.129 0.000 0.977 113 T CA 0.425 62.229 62.100 -0.493 0.000 0.922 113 T CB -0.679 68.101 68.868 -0.146 0.000 1.152 113 T HN 1.195 nan 8.240 nan 0.000 0.527 114 D N -0.274 119.147 120.400 -1.632 0.000 2.851 114 D HA 0.306 4.948 4.640 0.003 0.000 0.339 114 D C 0.764 176.482 176.300 -0.969 0.000 1.347 114 D CA -0.927 52.121 54.000 -1.586 0.000 0.888 114 D CB 0.695 41.114 40.800 -0.634 0.000 1.431 114 D HN -0.107 nan 8.370 nan 0.000 0.509 115 R N -0.909 119.380 120.500 -0.352 0.000 2.073 115 R HA 0.151 4.493 4.340 0.003 0.000 0.229 115 R C 0.835 177.125 176.300 -0.016 0.000 1.120 115 R CA 1.111 57.218 56.100 0.012 0.000 0.967 115 R CB -0.131 30.225 30.300 0.092 0.000 0.862 115 R HN 0.412 nan 8.270 nan 0.000 0.436 116 N N -0.944 117.716 118.700 -0.067 0.000 2.193 116 N HA 0.030 4.772 4.740 0.003 0.000 0.210 116 N C -0.490 174.996 175.510 -0.041 0.000 1.215 116 N CA 0.267 53.300 53.050 -0.028 0.000 0.901 116 N CB 1.217 39.695 38.487 -0.014 0.000 1.060 116 N HN -0.037 nan 8.380 nan 0.000 0.508 117 T N 1.948 116.453 114.554 -0.082 0.000 2.737 117 T HA 0.253 4.605 4.350 0.003 0.000 0.296 117 T C 0.571 175.244 174.700 -0.045 0.000 0.922 117 T CA -0.161 61.901 62.100 -0.064 0.000 1.079 117 T CB 1.613 70.429 68.868 -0.087 0.000 0.892 117 T HN -0.238 nan 8.240 nan 0.000 0.514 118 V N 4.666 124.572 119.914 -0.013 0.000 2.637 118 V HA 0.173 4.295 4.120 0.003 0.000 0.296 118 V C 0.349 176.450 176.094 0.013 0.000 1.046 118 V CA -0.364 61.941 62.300 0.008 0.000 1.066 118 V CB 1.193 33.032 31.823 0.027 0.000 0.968 118 V HN 0.635 nan 8.190 nan 0.000 0.483 119 V N 5.163 125.095 119.914 0.030 0.000 2.350 119 V HA 0.372 4.494 4.120 0.003 0.000 0.285 119 V C -0.050 176.082 176.094 0.064 0.000 1.014 119 V CA -0.919 61.413 62.300 0.052 0.000 0.831 119 V CB 1.526 33.394 31.823 0.075 0.000 1.000 119 V HN 0.845 nan 8.190 nan 0.000 0.433 120 N N 2.664 121.390 118.700 0.042 0.000 2.488 120 N HA 0.263 5.005 4.740 0.003 0.000 0.274 120 N C -0.578 174.953 175.510 0.035 0.000 1.111 120 N CA -0.186 52.855 53.050 -0.015 0.000 0.974 120 N CB 0.882 39.347 38.487 -0.037 0.000 1.089 120 N HN 0.782 nan 8.380 nan 0.000 0.465 121 H N 1.780 120.759 119.070 -0.152 0.000 2.638 121 H HA 0.340 4.897 4.556 0.003 0.000 0.317 121 H C -1.032 174.033 175.328 -0.439 0.000 1.006 121 H CA -0.570 55.383 56.048 -0.158 0.000 1.222 121 H CB 0.046 29.747 29.762 -0.101 0.000 1.419 121 H HN 0.311 nan 8.280 nan 0.000 0.489 122 F N 5.498 125.079 119.950 -0.615 0.000 2.445 122 F HA 0.184 4.713 4.527 0.004 0.000 0.359 122 F C -0.052 175.429 175.800 -0.532 0.000 1.101 122 F CA -0.184 57.536 58.000 -0.467 0.000 1.177 122 F CB 0.158 39.012 39.000 -0.243 0.000 1.110 122 F HN 0.494 nan 8.300 nan 0.000 0.522 123 F N 3.427 123.372 119.950 -0.007 0.000 2.572 123 F HA -0.029 4.499 4.527 0.003 0.000 0.370 123 F C 1.634 177.556 175.800 0.204 0.000 1.103 123 F CA -0.151 57.890 58.000 0.069 0.000 1.286 123 F CB 0.274 39.237 39.000 -0.062 0.000 1.105 123 F HN 0.532 nan 8.300 nan 0.000 0.583 124 D N 0.921 121.676 120.400 0.592 0.000 2.157 124 D HA -0.153 4.489 4.640 0.003 0.000 0.191 124 D C 0.634 177.094 176.300 0.268 0.000 1.004 124 D CA 1.607 55.826 54.000 0.364 0.000 0.854 124 D CB -0.137 40.867 40.800 0.340 0.000 0.936 124 D HN 0.397 nan 8.370 nan 0.000 0.446 125 T N 1.110 115.843 114.554 0.300 0.000 2.861 125 T HA 0.392 4.744 4.350 0.003 0.000 0.287 125 T C -2.599 172.213 174.700 0.187 0.000 1.003 125 T CA -1.413 60.802 62.100 0.192 0.000 0.977 125 T CB 2.521 71.465 68.868 0.128 0.000 0.996 125 T HN -0.225 nan 8.240 nan 0.000 0.448 126 P HA 0.195 nan 4.420 nan 0.000 0.266 126 P C -0.746 176.539 177.300 -0.026 0.000 1.193 126 P CA -0.036 63.139 63.100 0.126 0.000 0.770 126 P CB 0.366 32.137 31.700 0.118 0.000 0.836 127 I N 2.686 123.171 120.570 -0.141 0.000 2.355 127 I HA 0.296 4.468 4.170 0.003 0.000 0.288 127 I C 0.722 176.728 176.117 -0.186 0.000 0.999 127 I CA -0.934 60.130 61.300 -0.393 0.000 1.163 127 I CB 1.367 38.813 38.000 -0.924 0.000 1.316 127 I HN 0.148 nan 8.210 nan 0.000 0.454 128 R N 5.701 126.102 120.500 -0.165 0.000 2.210 128 R HA 0.703 5.045 4.340 0.003 0.000 0.338 128 R C -0.974 175.294 176.300 -0.054 0.000 1.062 128 R CA 0.015 56.083 56.100 -0.053 0.000 0.902 128 R CB 0.628 30.902 30.300 -0.043 0.000 1.050 128 R HN 0.764 nan 8.270 nan 0.000 0.461 129 A N 3.766 126.624 122.820 0.063 0.000 2.610 129 A HA 0.454 4.776 4.320 0.003 0.000 0.291 129 A C -0.227 177.431 177.584 0.124 0.000 1.086 129 A CA -0.777 51.270 52.037 0.017 0.000 0.677 129 A CB 1.496 20.374 19.000 -0.203 0.000 1.278 129 A HN 0.772 nan 8.150 nan 0.000 0.414 130 R N -0.125 120.374 120.500 -0.002 0.000 2.123 130 R HA 0.274 4.616 4.340 0.003 0.000 0.209 130 R C -0.028 176.263 176.300 -0.015 0.000 1.078 130 R CA 1.024 57.137 56.100 0.023 0.000 1.028 130 R CB 0.245 30.534 30.300 -0.018 0.000 0.939 130 R HN 0.622 nan 8.270 nan 0.000 0.463 131 S N 0.083 115.673 115.700 -0.183 0.000 2.536 131 S HA 0.547 5.018 4.470 0.003 0.000 0.298 131 S C -0.984 173.386 174.600 -0.382 0.000 1.083 131 S CA -0.626 57.459 58.200 -0.193 0.000 0.995 131 S CB 2.452 65.644 63.200 -0.014 0.000 1.058 131 S HN 0.160 nan 8.310 nan 0.000 0.488 132 I N 1.372 121.762 120.570 -0.300 0.000 2.752 132 I HA 0.746 4.918 4.170 0.003 0.000 0.295 132 I C -1.574 174.513 176.117 -0.050 0.000 1.219 132 I CA -0.572 60.530 61.300 -0.329 0.000 1.030 132 I CB 1.672 39.087 38.000 -0.974 0.000 1.259 132 I HN 0.776 nan 8.210 nan 0.000 0.423 133 A N 7.513 130.457 122.820 0.206 0.000 2.422 133 A HA 0.755 5.077 4.320 0.003 0.000 0.302 133 A C -1.245 176.576 177.584 0.396 0.000 1.041 133 A CA -0.499 51.701 52.037 0.272 0.000 0.708 133 A CB 1.221 20.367 19.000 0.243 0.000 1.257 133 A HN 0.595 nan 8.150 nan 0.000 0.414 134 I N 2.934 123.700 120.570 0.327 0.000 2.342 134 I HA 0.262 4.434 4.170 0.003 0.000 0.291 134 I C -0.288 175.976 176.117 0.245 0.000 1.010 134 I CA -0.111 61.364 61.300 0.291 0.000 1.308 134 I CB 0.788 38.840 38.000 0.088 0.000 1.400 134 I HN 0.589 nan 8.210 nan 0.000 0.488 135 H N 6.819 126.081 119.070 0.319 0.000 2.725 135 H HA 0.288 4.847 4.556 0.004 0.000 0.283 135 H C -2.405 173.128 175.328 0.342 0.000 1.110 135 H CA -1.820 54.418 56.048 0.317 0.000 1.289 135 H CB 1.231 31.152 29.762 0.264 0.000 1.400 135 H HN 0.232 nan 8.280 nan 0.000 0.493 136 P HA -0.016 nan 4.420 nan 0.000 0.265 136 P C 0.589 178.158 177.300 0.449 0.000 1.193 136 P CA 0.280 63.617 63.100 0.395 0.000 0.765 136 P CB 1.244 33.098 31.700 0.256 0.000 0.823 137 L N 1.087 122.575 121.223 0.442 0.000 2.547 137 L HA 0.189 4.531 4.340 0.003 0.000 0.218 137 L C 0.983 177.991 176.870 0.229 0.000 1.048 137 L CA 0.705 55.749 54.840 0.339 0.000 0.859 137 L CB 0.108 42.292 42.059 0.210 0.000 1.128 137 L HN 0.438 nan 8.230 nan 0.000 0.483 138 T N -2.755 111.921 114.554 0.202 0.000 2.883 138 T HA 0.556 4.908 4.350 0.003 0.000 0.301 138 T C -1.582 173.191 174.700 0.122 0.000 1.158 138 T CA -0.638 61.366 62.100 -0.159 0.000 1.007 138 T CB 2.235 71.009 68.868 -0.157 0.000 1.186 138 T HN 0.222 nan 8.240 nan 0.000 0.499 139 W N 0.230 121.531 121.300 0.002 0.000 3.146 139 W HA 0.711 5.373 4.660 0.004 0.000 0.319 139 W C -1.674 174.754 176.519 -0.152 0.000 1.258 139 W CA -1.019 56.297 57.345 -0.047 0.000 1.189 139 W CB 0.826 30.231 29.460 -0.090 0.000 1.412 139 W HN 0.821 nan 8.180 nan 0.000 0.567 140 N N 0.778 119.406 118.700 -0.120 0.000 2.444 140 N HA 0.482 5.224 4.740 0.003 0.000 0.262 140 N C 0.860 176.188 175.510 -0.304 0.000 0.974 140 N CA 0.948 53.752 53.050 -0.410 0.000 0.933 140 N CB 1.447 39.282 38.487 -1.087 0.000 1.137 140 N HN 1.252 nan 8.380 nan 0.000 0.498 141 G N 2.051 110.789 108.800 -0.104 0.000 2.708 141 G HA2 -0.306 3.655 3.960 0.003 0.000 0.229 141 G HA3 -0.306 3.655 3.960 0.003 0.000 0.229 141 G C -0.030 174.921 174.900 0.086 0.000 1.236 141 G CA 0.839 45.903 45.100 -0.060 0.000 0.749 141 G HN 0.894 nan 8.290 nan 0.000 0.515 142 H N -1.161 117.866 119.070 -0.073 0.000 2.987 142 H HA 0.572 5.131 4.556 0.003 0.000 0.316 142 H C -0.745 174.348 175.328 -0.392 0.000 1.380 142 H CA -0.704 55.189 56.048 -0.258 0.000 1.160 142 H CB 0.704 30.279 29.762 -0.312 0.000 1.865 142 H HN 0.272 nan 8.280 nan 0.000 0.521 143 I N 3.254 123.216 120.570 -1.013 0.000 2.293 143 I HA 0.224 4.396 4.170 0.003 0.000 0.299 143 I C -0.524 175.295 176.117 -0.498 0.000 1.153 143 I CA 0.490 61.325 61.300 -0.775 0.000 1.302 143 I CB -0.104 37.268 38.000 -1.047 0.000 1.460 143 I HN 0.323 nan 8.210 nan 0.000 0.552 144 S N 7.275 122.832 115.700 -0.239 0.000 2.619 144 S HA 0.785 5.257 4.470 0.003 0.000 0.280 144 S C -0.663 173.926 174.600 -0.018 0.000 1.150 144 S CA -0.705 57.396 58.200 -0.165 0.000 0.978 144 S CB 2.052 65.218 63.200 -0.057 0.000 1.041 144 S HN 0.442 nan 8.310 nan 0.000 0.485 145 L N 0.263 121.501 121.223 0.025 0.000 2.568 145 L HA 0.817 5.159 4.340 0.003 0.000 0.257 145 L C -1.001 175.957 176.870 0.147 0.000 1.024 145 L CA -0.982 53.932 54.840 0.123 0.000 0.854 145 L CB 1.410 43.555 42.059 0.143 0.000 1.460 145 L HN 0.500 nan 8.230 nan 0.000 0.409 146 R N 0.121 120.689 120.500 0.113 0.000 2.803 146 R HA 0.950 5.291 4.340 0.003 0.000 0.276 146 R C -1.166 175.150 176.300 0.026 0.000 0.978 146 R CA -0.359 55.794 56.100 0.088 0.000 0.939 146 R CB 2.040 32.400 30.300 0.101 0.000 1.179 146 R HN 1.084 nan 8.270 nan 0.000 0.472 147 C N -0.806 118.483 119.300 -0.019 0.000 3.318 147 C HA 0.812 5.274 4.460 0.003 0.000 0.322 147 C C -1.270 173.622 174.990 -0.163 0.000 1.398 147 C CA -0.843 58.098 59.018 -0.128 0.000 1.339 147 C CB 1.708 29.309 27.740 -0.232 0.000 1.668 147 C HN 0.895 nan 8.230 nan 0.000 0.462 148 E N -0.315 119.713 120.200 -0.287 0.000 2.366 148 E HA 0.773 5.125 4.350 0.003 0.000 0.278 148 E C -2.029 174.245 176.600 -0.543 0.000 0.923 148 E CA -0.374 55.816 56.400 -0.351 0.000 0.761 148 E CB 1.444 30.930 29.700 -0.358 0.000 1.231 148 E HN 0.576 nan 8.360 nan 0.000 0.443 149 F N 2.442 122.297 119.950 -0.158 0.000 2.469 149 F HA 0.499 5.028 4.527 0.003 0.000 0.332 149 F C -0.669 174.988 175.800 -0.238 0.000 1.103 149 F CA -0.598 57.410 58.000 0.013 0.000 0.979 149 F CB 1.241 40.411 39.000 0.283 0.000 1.137 149 F HN 0.338 nan 8.300 nan 0.000 0.463 150 Y N 0.902 121.334 120.300 0.220 0.000 2.328 150 Y HA 0.522 5.074 4.550 0.004 0.000 0.337 150 Y C 0.354 176.265 175.900 0.018 0.000 0.966 150 Y CA -0.945 57.194 58.100 0.066 0.000 1.136 150 Y CB 1.841 40.291 38.460 -0.016 0.000 1.170 150 Y HN 0.601 nan 8.280 nan 0.000 0.470 151 T N -0.215 114.352 114.554 0.022 0.000 2.924 151 T HA 0.417 4.768 4.350 0.003 0.000 0.291 151 T C -0.469 174.206 174.700 -0.043 0.000 1.045 151 T CA -1.264 60.753 62.100 -0.139 0.000 1.015 151 T CB 1.546 70.163 68.868 -0.418 0.000 1.103 151 T HN 0.369 nan 8.240 nan 0.000 0.496 152 Q N 1.316 121.085 119.800 -0.052 0.000 2.432 152 Q HA 0.265 4.607 4.340 0.003 0.000 0.264 152 Q C -2.279 173.697 176.000 -0.040 0.000 1.035 152 Q CA -1.412 54.380 55.803 -0.019 0.000 0.908 152 Q CB -0.035 28.694 28.738 -0.015 0.000 1.280 152 Q HN 0.501 nan 8.270 nan 0.000 0.455 153 P HA -0.020 nan 4.420 nan 0.000 0.269 153 P C -0.570 176.710 177.300 -0.032 0.000 1.209 153 P CA -0.051 63.036 63.100 -0.022 0.000 0.776 153 P CB 0.442 32.138 31.700 -0.006 0.000 0.876 154 V N 0.212 120.105 119.914 -0.036 0.000 2.713 154 V HA 0.603 4.725 4.120 0.003 0.000 0.307 154 V C -0.344 175.737 176.094 -0.022 0.000 1.052 154 V CA -0.754 61.526 62.300 -0.035 0.000 0.967 154 V CB 1.509 33.306 31.823 -0.042 0.000 1.019 154 V HN 0.302 nan 8.190 nan 0.000 0.459 155 Q N 1.714 121.503 119.800 -0.019 0.000 2.306 155 Q HA 0.699 5.041 4.340 0.003 0.000 0.265 155 Q C -0.535 175.459 176.000 -0.010 0.000 1.022 155 Q CA -0.128 55.667 55.803 -0.014 0.000 0.853 155 Q CB 2.005 30.734 28.738 -0.015 0.000 1.327 155 Q HN 1.016 nan 8.270 nan 0.000 0.449 156 S N 0.849 116.546 115.700 -0.004 0.000 2.478 156 S HA 0.752 5.224 4.470 0.003 0.000 0.312 156 S C -1.020 173.586 174.600 0.009 0.000 1.094 156 S CA -0.537 57.665 58.200 0.004 0.000 1.081 156 S CB 0.500 63.705 63.200 0.009 0.000 1.007 156 S HN 0.599 nan 8.310 nan 0.000 0.475 157 S N 2.995 118.705 115.700 0.015 0.000 2.568 157 S HA 0.831 5.303 4.470 0.003 0.000 0.302 157 S C -0.951 173.686 174.600 0.062 0.000 1.082 157 S CA -0.725 57.487 58.200 0.021 0.000 1.009 157 S CB 1.547 64.749 63.200 0.004 0.000 1.069 157 S HN 0.540 nan 8.310 nan 0.000 0.500 158 V N 2.025 122.001 119.914 0.102 0.000 2.483 158 V HA 0.563 4.685 4.120 0.003 0.000 0.297 158 V C -0.345 175.904 176.094 0.259 0.000 1.027 158 V CA -0.383 62.043 62.300 0.211 0.000 0.855 158 V CB 1.612 33.631 31.823 0.327 0.000 0.995 158 V HN 1.070 nan 8.190 nan 0.000 0.424 159 T N 5.097 119.778 114.554 0.212 0.000 2.829 159 T HA 0.554 4.906 4.350 0.003 0.000 0.280 159 T C -0.653 174.151 174.700 0.174 0.000 0.999 159 T CA -0.545 61.657 62.100 0.170 0.000 0.983 159 T CB 1.587 70.502 68.868 0.079 0.000 0.968 159 T HN 0.669 nan 8.240 nan 0.000 0.446 160 Q N 1.577 121.473 119.800 0.160 0.000 2.340 160 Q HA 0.630 4.971 4.340 0.003 0.000 0.268 160 Q C -1.179 174.850 176.000 0.048 0.000 1.031 160 Q CA -0.842 54.985 55.803 0.040 0.000 0.804 160 Q CB 2.728 31.365 28.738 -0.169 0.000 1.286 160 Q HN 0.352 nan 8.270 nan 0.000 0.448 161 V N 1.313 121.193 119.914 -0.056 0.000 2.435 161 V HA 0.700 4.821 4.120 0.003 0.000 0.290 161 V C 0.117 175.967 176.094 -0.406 0.000 1.030 161 V CA -0.431 61.745 62.300 -0.206 0.000 0.881 161 V CB 1.745 33.501 31.823 -0.112 0.000 0.983 161 V HN 0.868 nan 8.190 nan 0.000 0.445 162 G N 3.252 111.456 108.800 -0.994 0.000 2.626 162 G HA2 0.698 4.659 3.960 0.003 0.000 0.304 162 G HA3 0.698 4.659 3.960 0.003 0.000 0.304 162 G C -0.610 174.014 174.900 -0.461 0.000 1.385 162 G CA -0.265 44.286 45.100 -0.915 0.000 0.957 162 G HN 1.029 nan 8.290 nan 0.000 0.504 163 A N 2.715 125.445 122.820 -0.150 0.000 2.312 163 A HA 0.702 5.024 4.320 0.003 0.000 0.326 163 A C 0.198 177.816 177.584 0.056 0.000 1.172 163 A CA -0.346 51.670 52.037 -0.036 0.000 0.821 163 A CB 0.473 19.457 19.000 -0.026 0.000 1.166 163 A HN 0.844 nan 8.150 nan 0.000 0.493 164 D N 0.108 120.567 120.400 0.098 0.000 2.809 164 D HA -0.119 4.523 4.640 0.003 0.000 0.234 164 D C -0.207 176.215 176.300 0.202 0.000 1.111 164 D CA 0.710 54.781 54.000 0.118 0.000 0.726 164 D CB -1.568 39.258 40.800 0.043 0.000 1.089 164 D HN 0.369 nan 8.370 nan 0.000 0.436 165 I N 0.589 121.337 120.570 0.298 0.000 2.533 165 I HA 0.172 4.344 4.170 0.003 0.000 0.284 165 I C 0.561 176.995 176.117 0.529 0.000 1.109 165 I CA -0.061 61.465 61.300 0.377 0.000 1.412 165 I CB -0.412 37.825 38.000 0.394 0.000 1.396 165 I HN 0.018 nan 8.210 nan 0.000 0.543 166 Y N 4.863 125.291 120.300 0.213 0.000 2.442 166 Y HA 0.246 4.797 4.550 0.003 0.000 0.344 166 Y C 1.394 177.210 175.900 -0.141 0.000 0.976 166 Y CA -1.118 56.980 58.100 -0.004 0.000 1.040 166 Y CB 1.931 40.388 38.460 -0.004 0.000 1.228 166 Y HN 0.734 nan 8.280 nan 0.000 0.451 167 T N 0.793 114.792 114.554 -0.925 0.000 2.881 167 T HA 0.338 4.690 4.350 0.003 0.000 0.270 167 T C 0.881 175.157 174.700 -0.707 0.000 1.068 167 T CA 0.889 62.513 62.100 -0.794 0.000 1.131 167 T CB -0.821 67.534 68.868 -0.856 0.000 0.871 167 T HN 1.714 nan 8.240 nan 0.000 0.479 168 G N 1.000 109.059 108.800 -1.235 0.000 2.690 168 G HA2 -0.012 3.950 3.960 0.003 0.000 0.686 168 G HA3 -0.012 3.950 3.960 0.003 0.000 0.686 168 G C -1.364 173.101 174.900 -0.725 0.000 1.277 168 G CA -0.609 44.052 45.100 -0.732 0.000 0.799 168 G HN 0.395 nan 8.290 nan 0.000 0.613 169 D N 0.462 120.680 120.400 -0.304 0.000 2.414 169 D HA 0.380 5.022 4.640 0.003 0.000 0.242 169 D C 1.241 177.133 176.300 -0.681 0.000 1.129 169 D CA 0.891 54.653 54.000 -0.397 0.000 0.885 169 D CB 0.599 41.369 40.800 -0.051 0.000 1.198 169 D HN 0.918 nan 8.370 nan 0.000 0.437 170 N N 0.552 118.407 118.700 -1.408 0.000 2.714 170 N HA -0.206 4.535 4.740 0.003 0.000 0.253 170 N C -0.345 174.896 175.510 -0.448 0.000 1.024 170 N CA 0.515 53.016 53.050 -0.914 0.000 0.726 170 N CB -1.211 37.025 38.487 -0.420 0.000 0.908 170 N HN 0.544 nan 8.380 nan 0.000 0.542 171 C N -1.558 117.477 119.300 -0.440 0.000 2.560 171 C HA 0.793 5.255 4.460 0.003 0.000 0.334 171 C C 2.309 177.197 174.990 -0.169 0.000 1.404 171 C CA -0.079 58.767 59.018 -0.287 0.000 2.410 171 C CB 0.306 27.848 27.740 -0.330 0.000 2.268 171 C HN 0.610 nan 8.230 nan 0.000 0.673 172 A N 0.031 122.786 122.820 -0.108 0.000 2.172 172 A HA 0.090 4.412 4.320 0.003 0.000 0.216 172 A C 1.965 179.534 177.584 -0.025 0.000 1.154 172 A CA 0.982 52.987 52.037 -0.053 0.000 0.701 172 A CB -0.746 18.238 19.000 -0.027 0.000 0.789 172 A HN 0.878 nan 8.150 nan 0.000 0.465 173 L N -0.551 120.654 121.223 -0.030 0.000 2.456 173 L HA -0.072 4.270 4.340 0.003 0.000 0.224 173 L C 1.805 178.669 176.870 -0.009 0.000 1.148 173 L CA 0.727 55.569 54.840 0.004 0.000 0.825 173 L CB -0.515 41.550 42.059 0.011 0.000 0.937 173 L HN 0.327 nan 8.230 nan 0.000 0.450 174 N N 0.195 118.876 118.700 -0.033 0.000 2.383 174 N HA -0.033 4.709 4.740 0.003 0.000 0.192 174 N C 0.189 175.701 175.510 0.003 0.000 1.141 174 N CA 0.298 53.343 53.050 -0.009 0.000 0.851 174 N CB 0.229 38.706 38.487 -0.016 0.000 0.976 174 N HN 0.362 nan 8.380 nan 0.000 0.465 175 T N -4.353 110.201 114.554 0.001 0.000 2.868 175 T HA 0.728 5.080 4.350 0.003 0.000 0.306 175 T C 0.199 174.907 174.700 0.014 0.000 1.224 175 T CA -0.230 61.873 62.100 0.007 0.000 1.012 175 T CB 1.786 70.656 68.868 0.003 0.000 1.221 175 T HN 0.195 nan 8.240 nan 0.000 0.499 176 G N 0.560 109.369 108.800 0.015 0.000 2.685 176 G HA2 0.285 4.247 3.960 0.003 0.000 0.387 176 G HA3 0.285 4.247 3.960 0.003 0.000 0.387 176 G C -0.438 174.478 174.900 0.027 0.000 1.324 176 G CA -0.231 44.882 45.100 0.022 0.000 0.878 176 G HN 1.523 nan 8.290 nan 0.000 0.527 177 S N -0.735 114.987 115.700 0.036 0.000 2.549 177 S HA 0.943 5.415 4.470 0.003 0.000 0.280 177 S C 0.501 175.141 174.600 0.066 0.000 1.109 177 S CA 1.302 59.528 58.200 0.044 0.000 0.905 177 S CB 1.201 64.421 63.200 0.033 0.000 1.081 177 S HN 2.896 nan 8.310 nan 0.000 0.477 178 G N 2.839 111.694 108.800 0.091 0.000 2.685 178 G HA2 -0.135 3.827 3.960 0.003 0.000 0.387 178 G HA3 -0.135 3.827 3.960 0.003 0.000 0.387 178 G C -0.697 174.309 174.900 0.178 0.000 1.324 178 G CA -0.343 44.833 45.100 0.125 0.000 0.878 178 G HN 0.856 nan 8.290 nan 0.000 0.527 179 K N 0.422 120.933 120.400 0.185 0.000 2.472 179 K HA 0.398 4.719 4.320 0.003 0.000 0.280 179 K C 0.377 177.072 176.600 0.158 0.000 1.028 179 K CA 0.515 56.926 56.287 0.206 0.000 1.045 179 K CB 0.118 32.680 32.500 0.102 0.000 0.902 179 K HN 0.573 nan 8.250 nan 0.000 0.478 180 R N 3.152 123.775 120.500 0.205 0.000 2.673 180 R HA 0.310 4.652 4.340 0.003 0.000 0.281 180 R C -1.156 175.272 176.300 0.214 0.000 0.991 180 R CA -0.760 55.437 56.100 0.161 0.000 0.896 180 R CB 2.144 32.522 30.300 0.131 0.000 1.201 180 R HN 0.632 nan 8.270 nan 0.000 0.457 181 E N 1.158 121.458 120.200 0.165 0.000 2.340 181 E HA 0.446 4.798 4.350 0.003 0.000 0.273 181 E C -1.354 175.340 176.600 0.157 0.000 0.891 181 E CA -0.927 55.594 56.400 0.202 0.000 0.757 181 E CB 3.115 32.900 29.700 0.141 0.000 1.231 181 E HN 0.071 nan 8.360 nan 0.000 0.439 182 V N 2.546 122.582 119.914 0.204 0.000 2.487 182 V HA 0.309 4.431 4.120 0.003 0.000 0.298 182 V C -0.636 175.586 176.094 0.214 0.000 1.028 182 V CA -0.768 61.630 62.300 0.165 0.000 0.860 182 V CB 1.790 33.691 31.823 0.130 0.000 0.991 182 V HN 0.415 nan 8.190 nan 0.000 0.427 183 V N 5.855 125.844 119.914 0.126 0.000 2.370 183 V HA 0.456 4.578 4.120 0.003 0.000 0.283 183 V C -0.224 175.910 176.094 0.067 0.000 1.023 183 V CA -0.559 61.791 62.300 0.084 0.000 0.857 183 V CB 1.801 33.644 31.823 0.033 0.000 0.985 183 V HN 0.591 nan 8.190 nan 0.000 0.443 184 V N 7.627 127.580 119.914 0.065 0.000 2.326 184 V HA 0.352 4.474 4.120 0.003 0.000 0.281 184 V C -2.382 173.646 176.094 -0.110 0.000 1.015 184 V CA -1.955 60.365 62.300 0.033 0.000 0.823 184 V CB 1.551 33.473 31.823 0.165 0.000 1.009 184 V HN 0.715 nan 8.190 nan 0.000 0.436 185 P HA 0.236 nan 4.420 nan 0.000 0.271 185 P C -0.694 176.400 177.300 -0.344 0.000 1.216 185 P CA 0.050 63.001 63.100 -0.247 0.000 0.776 185 P CB 0.923 32.522 31.700 -0.169 0.000 0.881 186 V N 4.269 123.815 119.914 -0.613 0.000 2.540 186 V HA 0.349 4.471 4.120 0.003 0.000 0.302 186 V C 0.000 175.712 176.094 -0.638 0.000 1.035 186 V CA -0.561 61.332 62.300 -0.678 0.000 0.873 186 V CB 1.893 32.982 31.823 -1.223 0.000 0.992 186 V HN 0.416 nan 8.190 nan 0.000 0.428 187 K N 4.002 124.174 120.400 -0.380 0.000 2.244 187 K HA 0.613 4.935 4.320 0.003 0.000 0.260 187 K C -1.054 175.439 176.600 -0.178 0.000 0.951 187 K CA -0.490 55.605 56.287 -0.320 0.000 0.826 187 K CB 1.603 34.010 32.500 -0.155 0.000 1.108 187 K HN 0.386 nan 8.250 nan 0.000 0.433 188 F N 1.854 121.775 119.950 -0.048 0.000 2.450 188 F HA -0.004 4.525 4.527 0.003 0.000 0.339 188 F C 2.207 177.938 175.800 -0.115 0.000 1.146 188 F CA -0.198 57.762 58.000 -0.065 0.000 1.267 188 F CB 0.473 39.345 39.000 -0.214 0.000 1.178 188 F HN 0.631 nan 8.300 nan 0.000 0.585 189 Q N 1.194 121.039 119.800 0.074 0.000 2.152 189 Q HA -0.158 4.184 4.340 0.003 0.000 0.206 189 Q C -0.485 175.570 176.000 0.092 0.000 0.985 189 Q CA 1.532 57.370 55.803 0.057 0.000 0.863 189 Q CB 0.005 28.789 28.738 0.076 0.000 0.904 189 Q HN 0.542 nan 8.270 nan 0.000 0.422 190 F N -1.700 118.235 119.950 -0.025 0.000 2.613 190 F HA 0.493 5.022 4.527 0.004 0.000 0.310 190 F C -1.012 174.717 175.800 -0.119 0.000 1.085 190 F CA -1.637 56.321 58.000 -0.070 0.000 0.945 190 F CB 1.052 39.990 39.000 -0.103 0.000 1.298 190 F HN -0.186 nan 8.300 nan 0.000 0.455 191 E N 2.038 122.340 120.200 0.170 0.000 2.344 191 E HA 0.231 4.583 4.350 0.003 0.000 0.270 191 E C -1.174 175.526 176.600 0.168 0.000 1.021 191 E CA -0.497 55.985 56.400 0.137 0.000 0.887 191 E CB 0.517 30.315 29.700 0.162 0.000 0.997 191 E HN 0.518 nan 8.360 nan 0.000 0.429 192 F N 2.458 122.501 119.950 0.154 0.000 2.459 192 F HA 0.139 4.668 4.527 0.003 0.000 0.346 192 F C 1.393 177.269 175.800 0.127 0.000 1.128 192 F CA 0.433 58.507 58.000 0.123 0.000 1.268 192 F CB 0.902 39.892 39.000 -0.016 0.000 1.161 192 F HN 0.692 nan 8.300 nan 0.000 0.583 193 A N 1.345 124.360 122.820 0.326 0.000 1.969 193 A HA 0.028 4.349 4.320 0.003 0.000 0.218 193 A C 0.959 178.630 177.584 0.144 0.000 1.169 193 A CA 1.791 53.941 52.037 0.189 0.000 0.635 193 A CB -0.798 18.288 19.000 0.144 0.000 0.810 193 A HN 0.755 nan 8.150 nan 0.000 0.445 194 T N -4.581 110.056 114.554 0.139 0.000 2.838 194 T HA 0.536 4.888 4.350 0.003 0.000 0.292 194 T C -0.596 174.119 174.700 0.024 0.000 1.113 194 T CA -0.788 61.350 62.100 0.064 0.000 1.008 194 T CB 0.775 69.656 68.868 0.021 0.000 1.259 194 T HN 0.315 nan 8.240 nan 0.000 0.520 195 L N 3.366 124.583 121.223 -0.010 0.000 2.477 195 L HA 0.402 4.744 4.340 0.003 0.000 0.272 195 L C -2.093 174.673 176.870 -0.173 0.000 1.157 195 L CA -1.058 53.757 54.840 -0.042 0.000 0.889 195 L CB 0.026 42.072 42.059 -0.022 0.000 1.158 195 L HN 0.523 nan 8.230 nan 0.000 0.473 196 P HA 0.235 nan 4.420 nan 0.000 0.278 196 P C -1.458 175.675 177.300 -0.279 0.000 1.258 196 P CA -0.629 62.171 63.100 -0.501 0.000 0.811 196 P CB 0.946 32.066 31.700 -0.966 0.000 1.063 197 K N 0.236 120.473 120.400 -0.271 0.000 2.110 197 K HA 0.547 4.868 4.320 0.003 0.000 0.263 197 K C -0.839 175.639 176.600 -0.203 0.000 0.975 197 K CA -0.926 55.246 56.287 -0.192 0.000 0.895 197 K CB 1.458 33.869 32.500 -0.147 0.000 1.060 197 K HN 0.172 nan 8.250 nan 0.000 0.448 198 V N 1.964 121.760 119.914 -0.197 0.000 2.483 198 V HA 0.375 4.497 4.120 0.003 0.000 0.297 198 V C -0.532 175.454 176.094 -0.181 0.000 1.027 198 V CA -1.032 61.133 62.300 -0.226 0.000 0.855 198 V CB 1.524 33.070 31.823 -0.461 0.000 0.995 198 V HN 0.912 nan 8.190 nan 0.000 0.424 199 A N 5.157 127.916 122.820 -0.102 0.000 2.328 199 A HA 0.853 5.175 4.320 0.003 0.000 0.284 199 A C -0.880 176.677 177.584 -0.044 0.000 1.160 199 A CA -0.273 51.722 52.037 -0.069 0.000 0.818 199 A CB 0.724 19.704 19.000 -0.033 0.000 1.087 199 A HN 0.950 nan 8.150 nan 0.000 0.504 200 L N 3.032 124.208 121.223 -0.077 0.000 2.541 200 L HA 0.531 4.873 4.340 0.003 0.000 0.266 200 L C -1.134 175.650 176.870 -0.143 0.000 0.966 200 L CA -0.050 54.756 54.840 -0.056 0.000 0.871 200 L CB 1.430 43.428 42.059 -0.101 0.000 1.232 200 L HN 0.818 nan 8.230 nan 0.000 0.408 201 N N 3.810 122.448 118.700 -0.103 0.000 2.262 201 N HA 0.582 5.324 4.740 0.003 0.000 0.295 201 N C -1.367 174.098 175.510 -0.074 0.000 1.161 201 N CA -0.638 52.313 53.050 -0.165 0.000 0.767 201 N CB 1.472 39.932 38.487 -0.045 0.000 1.499 201 N HN 0.306 nan 8.380 nan 0.000 0.476 202 F N 1.040 121.055 119.950 0.107 0.000 2.529 202 F HA 0.081 4.610 4.527 0.003 0.000 0.365 202 F C 1.332 177.193 175.800 0.102 0.000 1.102 202 F CA 0.099 58.176 58.000 0.128 0.000 1.271 202 F CB 0.641 39.703 39.000 0.105 0.000 1.120 202 F HN 0.663 nan 8.300 nan 0.000 0.579 203 D N 0.418 121.007 120.400 0.314 0.000 2.498 203 D HA 0.030 4.672 4.640 0.003 0.000 0.223 203 D C -0.080 176.309 176.300 0.148 0.000 1.125 203 D CA 0.102 54.216 54.000 0.189 0.000 0.835 203 D CB 0.362 41.241 40.800 0.132 0.000 1.086 203 D HN 0.574 nan 8.370 nan 0.000 0.510 204 Q N 0.332 120.240 119.800 0.181 0.000 2.281 204 Q HA 0.533 4.875 4.340 0.003 0.000 0.263 204 Q C -1.871 174.183 176.000 0.090 0.000 0.989 204 Q CA -0.547 55.320 55.803 0.107 0.000 0.852 204 Q CB 2.032 30.819 28.738 0.081 0.000 1.337 204 Q HN 0.068 nan 8.270 nan 0.000 0.418 205 I N 2.733 123.309 120.570 0.008 0.000 2.466 205 I HA 0.352 4.523 4.170 0.003 0.000 0.289 205 I C -1.062 175.038 176.117 -0.029 0.000 1.026 205 I CA -0.542 60.715 61.300 -0.072 0.000 1.078 205 I CB 2.002 39.883 38.000 -0.199 0.000 1.249 205 I HN 0.472 nan 8.210 nan 0.000 0.429 206 D N 6.953 127.354 120.400 0.003 0.000 2.375 206 D HA 0.420 5.062 4.640 0.003 0.000 0.259 206 D C -1.238 175.079 176.300 0.028 0.000 1.235 206 D CA -0.123 53.896 54.000 0.032 0.000 0.924 206 D CB 1.276 42.162 40.800 0.144 0.000 1.143 206 D HN 0.648 nan 8.370 nan 0.000 0.529 207 C N 0.567 119.849 119.300 -0.030 0.000 3.090 207 C HA 0.878 5.339 4.460 0.003 0.000 0.305 207 C C -0.144 174.814 174.990 -0.053 0.000 1.292 207 C CA -0.609 58.385 59.018 -0.040 0.000 1.482 207 C CB 1.334 29.021 27.740 -0.089 0.000 1.897 207 C HN 0.389 nan 8.230 nan 0.000 0.469 208 T N 2.362 116.886 114.554 -0.050 0.000 2.824 208 T HA 0.566 4.918 4.350 0.003 0.000 0.280 208 T C -0.336 174.319 174.700 -0.075 0.000 0.995 208 T CA -0.038 62.029 62.100 -0.056 0.000 1.009 208 T CB 1.212 70.055 68.868 -0.040 0.000 0.955 208 T HN 0.944 nan 8.240 nan 0.000 0.452 209 D N 1.262 121.617 120.400 -0.073 0.000 2.360 209 D HA 0.457 5.099 4.640 0.003 0.000 0.242 209 D C -0.553 175.701 176.300 -0.077 0.000 1.184 209 D CA -0.866 53.084 54.000 -0.084 0.000 0.930 209 D CB 0.561 41.318 40.800 -0.071 0.000 1.161 209 D HN 0.627 nan 8.370 nan 0.000 0.447 210 A N 0.392 123.160 122.820 -0.087 0.000 2.357 210 A HA 0.552 4.874 4.320 0.003 0.000 0.295 210 A C 0.086 177.635 177.584 -0.060 0.000 1.121 210 A CA -0.648 51.345 52.037 -0.072 0.000 0.742 210 A CB 0.298 19.244 19.000 -0.089 0.000 1.181 210 A HN 0.704 nan 8.150 nan 0.000 0.454 211 T N 3.328 117.857 114.554 -0.041 0.000 3.639 211 T HA -0.201 4.151 4.350 0.003 0.000 0.386 211 T C 0.700 175.380 174.700 -0.033 0.000 0.764 211 T CA 1.313 63.395 62.100 -0.031 0.000 1.954 211 T CB -1.769 67.085 68.868 -0.023 0.000 1.755 211 T HN 1.171 nan 8.240 nan 0.000 0.715 212 N N -2.127 116.550 118.700 -0.039 0.000 2.863 212 N HA -0.176 4.566 4.740 0.003 0.000 0.245 212 N C 0.097 175.579 175.510 -0.046 0.000 1.001 212 N CA 1.655 54.682 53.050 -0.038 0.000 0.901 212 N CB -0.464 38.008 38.487 -0.026 0.000 1.124 212 N HN 0.760 nan 8.380 nan 0.000 0.582 213 Q N 0.879 120.643 119.800 -0.062 0.000 2.257 213 Q HA 0.416 4.758 4.340 0.003 0.000 0.255 213 Q C -0.708 175.220 176.000 -0.119 0.000 0.920 213 Q CA 0.113 55.868 55.803 -0.079 0.000 0.927 213 Q CB 1.108 29.793 28.738 -0.088 0.000 1.229 213 Q HN 0.074 nan 8.270 nan 0.000 0.433 214 T N 4.912 119.396 114.554 -0.117 0.000 2.799 214 T HA 0.557 4.909 4.350 0.003 0.000 0.286 214 T C -0.588 173.976 174.700 -0.227 0.000 0.973 214 T CA -0.492 61.516 62.100 -0.154 0.000 1.035 214 T CB 0.446 69.248 68.868 -0.110 0.000 0.932 214 T HN 0.438 nan 8.240 nan 0.000 0.469 215 R N 3.425 123.702 120.500 -0.370 0.000 2.521 215 R HA 0.557 4.899 4.340 0.003 0.000 0.295 215 R C -0.671 175.341 176.300 -0.480 0.000 1.183 215 R CA -0.496 55.182 56.100 -0.704 0.000 0.957 215 R CB 0.975 30.405 30.300 -1.449 0.000 1.171 215 R HN 0.676 nan 8.270 nan 0.000 0.494 216 I N -1.725 118.763 120.570 -0.138 0.000 2.894 216 I HA 0.935 5.107 4.170 0.003 0.000 0.302 216 I C -0.481 175.776 176.117 0.234 0.000 1.188 216 I CA -1.095 60.211 61.300 0.011 0.000 1.014 216 I CB 2.811 40.700 38.000 -0.185 0.000 1.242 216 I HN 0.510 nan 8.210 nan 0.000 0.430 217 G N 2.130 110.923 108.800 -0.012 0.000 2.704 217 G HA2 0.629 4.591 3.960 0.003 0.000 0.293 217 G HA3 0.629 4.591 3.960 0.003 0.000 0.293 217 G C -2.180 172.440 174.900 -0.466 0.000 1.421 217 G CA -0.810 44.024 45.100 -0.443 0.000 0.870 217 G HN 0.768 nan 8.290 nan 0.000 0.492 218 V N 0.041 119.765 119.914 -0.317 0.000 2.932 218 V HA 0.871 4.993 4.120 0.003 0.000 0.307 218 V C -1.543 174.510 176.094 -0.068 0.000 1.147 218 V CA -0.560 61.606 62.300 -0.222 0.000 0.951 218 V CB 2.210 33.780 31.823 -0.421 0.000 1.031 218 V HN 1.111 nan 8.190 nan 0.000 0.426 219 Q N 6.456 126.270 119.800 0.022 0.000 2.386 219 Q HA 0.641 4.983 4.340 0.003 0.000 0.274 219 Q C -3.057 172.930 176.000 -0.022 0.000 1.011 219 Q CA -1.389 54.422 55.803 0.014 0.000 0.867 219 Q CB 3.364 32.170 28.738 0.112 0.000 1.409 219 Q HN 0.517 nan 8.270 nan 0.000 0.395 220 P HA 0.375 nan 4.420 nan 0.000 0.275 220 P C -1.335 175.964 177.300 -0.001 0.000 1.227 220 P CA -0.343 62.735 63.100 -0.037 0.000 0.781 220 P CB 0.838 32.321 31.700 -0.363 0.000 0.906 221 R N 2.414 122.955 120.500 0.068 0.000 2.744 221 R HA 0.377 4.719 4.340 0.003 0.000 0.279 221 R C -0.502 175.822 176.300 0.039 0.000 0.977 221 R CA -0.546 55.566 56.100 0.019 0.000 0.906 221 R CB 0.772 31.070 30.300 -0.004 0.000 1.197 221 R HN 0.414 nan 8.270 nan 0.000 0.463 222 N N 2.250 120.957 118.700 0.011 0.000 2.738 222 N HA -0.202 4.540 4.740 0.003 0.000 0.249 222 N C -0.708 174.828 175.510 0.042 0.000 1.047 222 N CA 0.914 53.972 53.050 0.014 0.000 0.707 222 N CB -1.311 37.176 38.487 -0.000 0.000 0.937 222 N HN 0.540 nan 8.380 nan 0.000 0.545 223 I N 0.641 121.240 120.570 0.049 0.000 2.648 223 I HA 0.037 4.208 4.170 0.003 0.000 0.284 223 I C 1.495 177.663 176.117 0.086 0.000 1.153 223 I CA 0.505 61.859 61.300 0.090 0.000 1.426 223 I CB 0.694 38.709 38.000 0.026 0.000 1.381 223 I HN 0.293 nan 8.210 nan 0.000 0.571 224 T N -0.458 114.177 114.554 0.135 0.000 2.831 224 T HA 0.243 4.595 4.350 0.003 0.000 0.287 224 T C 0.995 175.862 174.700 0.278 0.000 1.070 224 T CA -0.054 62.130 62.100 0.139 0.000 1.010 224 T CB 1.353 70.272 68.868 0.086 0.000 1.264 224 T HN 0.652 nan 8.240 nan 0.000 0.532 225 T N -1.176 113.529 114.554 0.251 0.000 2.929 225 T HA -0.024 4.328 4.350 0.003 0.000 0.271 225 T C 1.383 176.377 174.700 0.489 0.000 1.085 225 T CA 0.968 63.293 62.100 0.375 0.000 1.125 225 T CB -0.477 68.544 68.868 0.255 0.000 0.874 225 T HN 0.702 nan 8.240 nan 0.000 0.494 226 K N 0.573 121.153 120.400 0.299 0.000 2.334 226 K HA 0.484 4.806 4.320 0.003 0.000 0.195 226 K C 1.174 177.714 176.600 -0.100 0.000 1.045 226 K CA 0.273 56.670 56.287 0.184 0.000 1.004 226 K CB 0.626 33.162 32.500 0.061 0.000 0.837 226 K HN 0.521 nan 8.250 nan 0.000 0.510 227 G N 0.617 109.217 108.800 -0.332 0.000 2.335 227 G HA2 0.380 4.342 3.960 0.003 0.000 0.291 227 G HA3 0.380 4.342 3.960 0.003 0.000 0.291 227 G C -1.904 172.760 174.900 -0.394 0.000 1.261 227 G CA -0.851 43.690 45.100 -0.932 0.000 0.871 227 G HN 0.115 nan 8.290 nan 0.000 0.491 228 F N -1.680 117.957 119.950 -0.522 0.000 2.770 228 F HA 0.707 5.235 4.527 0.003 0.000 0.313 228 F C -1.987 173.664 175.800 -0.248 0.000 1.154 228 F CA -1.408 56.412 58.000 -0.301 0.000 0.923 228 F CB 1.144 39.992 39.000 -0.253 0.000 1.301 228 F HN 0.330 nan 8.300 nan 0.000 0.449 229 D N 1.748 122.095 120.400 -0.087 0.000 2.280 229 D HA 0.213 4.855 4.640 0.003 0.000 0.243 229 D C -0.863 175.445 176.300 0.012 0.000 1.129 229 D CA 0.040 53.959 54.000 -0.136 0.000 0.848 229 D CB 1.602 42.374 40.800 -0.048 0.000 1.107 229 D HN 0.844 nan 8.370 nan 0.000 0.471 230 C N 4.378 123.587 119.300 -0.153 0.000 2.349 230 C HA 0.328 4.790 4.460 0.003 0.000 0.348 230 C C -0.066 174.828 174.990 -0.159 0.000 1.223 230 C CA -0.428 58.549 59.018 -0.068 0.000 1.746 230 C CB -1.181 26.464 27.740 -0.159 0.000 2.360 230 C HN 0.298 nan 8.230 nan 0.000 0.533 231 V N 8.233 128.079 119.914 -0.114 0.000 2.333 231 V HA 0.380 4.502 4.120 0.003 0.000 0.274 231 V C -0.142 175.976 176.094 0.039 0.000 1.028 231 V CA -0.150 62.155 62.300 0.009 0.000 0.851 231 V CB 0.241 32.110 31.823 0.078 0.000 1.000 231 V HN 0.720 nan 8.190 nan 0.000 0.456 232 F N 5.608 125.688 119.950 0.217 0.000 2.385 232 F HA 0.719 5.248 4.527 0.003 0.000 0.336 232 F C 0.098 176.073 175.800 0.291 0.000 1.100 232 F CA -0.396 57.722 58.000 0.197 0.000 1.116 232 F CB 1.113 40.187 39.000 0.124 0.000 1.166 232 F HN 0.605 nan 8.300 nan 0.000 0.511 233 Y N -0.829 119.693 120.300 0.370 0.000 2.638 233 Y HA 0.765 5.317 4.550 0.003 0.000 0.335 233 Y C -0.768 175.358 175.900 0.378 0.000 1.155 233 Y CA -1.149 57.136 58.100 0.308 0.000 1.046 233 Y CB 1.664 40.269 38.460 0.241 0.000 1.303 233 Y HN 0.595 nan 8.280 nan 0.000 0.460 234 T N 0.187 115.055 114.554 0.523 0.000 2.696 234 T HA 0.743 5.094 4.350 0.003 0.000 0.291 234 T C -2.131 172.962 174.700 0.654 0.000 1.095 234 T CA -0.368 62.000 62.100 0.446 0.000 1.026 234 T CB 1.142 70.065 68.868 0.091 0.000 1.390 234 T HN 1.078 nan 8.240 nan 0.000 0.513 235 W N 0.761 122.139 121.300 0.131 0.000 2.874 235 W HA 0.678 5.340 4.660 0.003 0.000 0.403 235 W C -0.158 176.401 176.519 0.067 0.000 1.144 235 W CA -0.335 57.072 57.345 0.103 0.000 1.175 235 W CB -0.131 29.399 29.460 0.117 0.000 1.483 235 W HN 0.925 nan 8.180 nan 0.000 0.591 236 N N -0.420 118.399 118.700 0.198 0.000 1.220 236 N HA -0.276 4.466 4.740 0.003 0.000 0.114 236 N C 0.694 176.207 175.510 0.004 0.000 0.835 236 N CA 1.867 54.948 53.050 0.051 0.000 0.863 236 N CB -0.969 37.472 38.487 -0.077 0.000 0.992 236 N HN 0.797 nan 8.380 nan 0.000 0.632 237 E N 0.976 121.152 120.200 -0.040 0.000 2.463 237 E HA 0.142 4.494 4.350 0.003 0.000 0.193 237 E C -0.306 176.262 176.600 -0.053 0.000 1.041 237 E CA 0.013 56.395 56.400 -0.029 0.000 0.879 237 E CB -0.505 29.181 29.700 -0.024 0.000 0.997 237 E HN 0.329 nan 8.360 nan 0.000 0.478 238 N N 1.987 120.626 118.700 -0.102 0.000 2.492 238 N HA 0.009 4.751 4.740 0.003 0.000 0.260 238 N C -0.173 175.299 175.510 -0.063 0.000 1.215 238 N CA 0.441 53.422 53.050 -0.115 0.000 0.923 238 N CB 0.601 38.961 38.487 -0.211 0.000 1.092 238 N HN -0.234 nan 8.380 nan 0.000 0.448 239 K N 1.401 121.771 120.400 -0.050 0.000 2.358 239 K HA 0.426 4.748 4.320 0.003 0.000 0.260 239 K C -1.195 175.395 176.600 -0.016 0.000 0.956 239 K CA -0.637 55.639 56.287 -0.019 0.000 0.834 239 K CB 1.749 34.247 32.500 -0.003 0.000 1.102 239 K HN 0.183 nan 8.250 nan 0.000 0.431 240 V N 4.442 124.352 119.914 -0.008 0.000 2.378 240 V HA 0.128 4.250 4.120 0.003 0.000 0.288 240 V C 0.849 176.952 176.094 0.016 0.000 1.016 240 V CA -0.695 61.603 62.300 -0.005 0.000 0.840 240 V CB 0.886 32.692 31.823 -0.028 0.000 0.994 240 V HN 0.757 nan 8.190 nan 0.000 0.431 241 Y N 4.531 124.787 120.300 -0.073 0.000 2.153 241 Y HA 0.015 4.567 4.550 0.003 0.000 0.289 241 Y C 1.301 177.135 175.900 -0.110 0.000 1.127 241 Y CA 1.443 59.500 58.100 -0.072 0.000 1.131 241 Y CB 0.526 38.957 38.460 -0.048 0.000 0.995 241 Y HN 0.725 nan 8.280 nan 0.000 0.505 242 S N -0.917 114.786 115.700 0.004 0.000 2.565 242 S HA 0.630 5.101 4.470 0.003 0.000 0.269 242 S C -1.588 172.957 174.600 -0.091 0.000 1.153 242 S CA -1.016 57.077 58.200 -0.177 0.000 0.835 242 S CB 1.732 64.877 63.200 -0.091 0.000 1.122 242 S HN 0.120 nan 8.310 nan 0.000 0.462 243 L N 1.123 122.192 121.223 -0.257 0.000 2.422 243 L HA 0.721 5.063 4.340 0.003 0.000 0.264 243 L C -0.269 176.564 176.870 -0.062 0.000 0.984 243 L CA -0.693 54.088 54.840 -0.097 0.000 0.819 243 L CB 2.441 44.498 42.059 -0.004 0.000 1.330 243 L HN 0.832 nan 8.230 nan 0.000 0.410 244 R N 1.517 122.206 120.500 0.315 0.000 2.744 244 R HA 0.923 5.264 4.340 0.003 0.000 0.279 244 R C -1.632 174.979 176.300 0.518 0.000 0.977 244 R CA -0.438 55.924 56.100 0.437 0.000 0.906 244 R CB 2.374 32.857 30.300 0.304 0.000 1.197 244 R HN 0.772 nan 8.270 nan 0.000 0.463 245 A N 2.522 125.644 122.820 0.503 0.000 2.572 245 A HA 0.503 4.825 4.320 0.003 0.000 0.295 245 A C -1.816 175.926 177.584 0.264 0.000 1.072 245 A CA -0.872 51.377 52.037 0.353 0.000 0.691 245 A CB 1.806 20.979 19.000 0.288 0.000 1.291 245 A HN 0.678 nan 8.150 nan 0.000 0.404 246 D N 0.504 121.010 120.400 0.178 0.000 2.252 246 D HA 0.574 5.216 4.640 0.003 0.000 0.245 246 D C -0.943 175.455 176.300 0.162 0.000 1.009 246 D CA 0.387 54.463 54.000 0.126 0.000 0.870 246 D CB 1.557 42.387 40.800 0.050 0.000 1.251 246 D HN 0.543 nan 8.370 nan 0.000 0.460 247 Y N -0.970 119.404 120.300 0.124 0.000 2.549 247 Y HA 0.763 5.314 4.550 0.003 0.000 0.339 247 Y C -1.140 174.804 175.900 0.074 0.000 1.053 247 Y CA -1.213 56.945 58.100 0.097 0.000 1.105 247 Y CB 0.991 39.563 38.460 0.187 0.000 1.258 247 Y HN 0.077 nan 8.280 nan 0.000 0.478 248 I N 2.691 123.395 120.570 0.223 0.000 2.468 248 I HA 0.676 4.848 4.170 0.003 0.000 0.285 248 I C -0.759 175.452 176.117 0.157 0.000 1.039 248 I CA -0.914 60.466 61.300 0.133 0.000 1.074 248 I CB 1.847 39.870 38.000 0.038 0.000 1.228 248 I HN 0.867 nan 8.210 nan 0.000 0.436 249 A N 3.971 126.902 122.820 0.185 0.000 2.318 249 A HA 0.924 5.246 4.320 0.003 0.000 0.317 249 A C -0.448 177.054 177.584 -0.138 0.000 1.159 249 A CA -0.452 51.578 52.037 -0.011 0.000 0.799 249 A CB 0.984 19.972 19.000 -0.019 0.000 1.194 249 A HN 0.575 nan 8.150 nan 0.000 0.479 250 T N 1.603 115.977 114.554 -0.300 0.000 2.881 250 T HA 0.678 5.030 4.350 0.003 0.000 0.290 250 T C -0.234 174.180 174.700 -0.475 0.000 1.000 250 T CA -0.030 61.894 62.100 -0.292 0.000 0.978 250 T CB 1.601 70.392 68.868 -0.128 0.000 0.997 250 T HN 1.191 nan 8.240 nan 0.000 0.443 251 A N 3.467 125.986 122.820 -0.502 0.000 2.337 251 A HA 0.890 5.212 4.320 0.003 0.000 0.329 251 A C -0.811 176.694 177.584 -0.132 0.000 1.146 251 A CA -0.684 51.127 52.037 -0.376 0.000 0.800 251 A CB 0.715 19.448 19.000 -0.445 0.000 1.220 251 A HN 0.815 nan 8.150 nan 0.000 0.472 252 L N 2.055 123.219 121.223 -0.098 0.000 2.334 252 L HA 0.498 4.839 4.340 0.003 0.000 0.276 252 L C -0.045 176.813 176.870 -0.020 0.000 1.014 252 L CA -0.610 54.202 54.840 -0.047 0.000 0.815 252 L CB 1.311 43.339 42.059 -0.052 0.000 1.268 252 L HN 0.893 nan 8.230 nan 0.000 0.428 253 E N 0.000 120.198 120.200 -0.004 0.000 2.725 253 E HA 0.000 4.352 4.350 0.003 0.000 0.291 253 E CA 0.000 56.403 56.400 0.004 0.000 0.976 253 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440