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 1pvm_1_B DATA FIRST_RESID -5 DATA SEQUENCE VPRGGHMFMR VEKIMNSNFK TVNWNTTVFD AVKIMNENHL YGLVVKDDNG DATA SEQUENCE NDVGLLSERS IIKRFIPRNK KPDEVPIRLV MRKPIPKVKS DYDVKDVAAY DATA SEQUENCE LSENGLERCA VVDDPGRVVG IVTLTDLSRY LSRASITDIL LSHRTKDYQH DATA SEQUENCE LCPKCGVGVL EPVYNEKGEI KVFRCSNPAC DYEE 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 -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.133 176.094 0.065 0.000 1.182 -5 V CA 0.000 62.329 62.300 0.049 0.000 1.235 -5 V CB 0.000 31.851 31.823 0.047 0.000 1.184 -4 P HA 0.552 nan 4.420 nan 0.000 0.268 -4 P C -0.013 177.337 177.300 0.084 0.000 1.204 -4 P CA -0.127 63.006 63.100 0.055 0.000 0.768 -4 P CB 0.465 32.184 31.700 0.032 0.000 0.842 -3 R N 1.340 121.906 120.500 0.111 0.000 2.582 -3 R HA 0.347 4.688 4.340 0.002 0.000 0.285 -3 R C 0.563 176.940 176.300 0.128 0.000 0.940 -3 R CA 0.185 56.392 56.100 0.178 0.000 1.072 -3 R CB 0.679 31.156 30.300 0.295 0.000 1.527 -3 R HN 0.770 nan 8.270 nan 0.000 0.538 -2 G N 0.695 109.486 108.800 -0.014 0.000 2.785 -2 G HA2 -0.190 3.771 3.960 0.002 0.000 0.685 -2 G HA3 -0.190 3.771 3.960 0.002 0.000 0.685 -2 G C 0.047 174.718 174.900 -0.381 0.000 1.480 -2 G CA -0.566 44.427 45.100 -0.179 0.000 0.915 -2 G HN 0.310 nan 8.290 nan 0.000 0.576 -1 G N 0.892 109.440 108.800 -0.420 0.000 2.398 -1 G HA2 0.541 4.502 3.960 0.002 0.000 0.246 -1 G HA3 0.541 4.502 3.960 0.002 0.000 0.246 -1 G C -0.247 174.369 174.900 -0.474 0.000 1.289 -1 G CA 0.117 44.969 45.100 -0.413 0.000 0.869 -1 G HN 0.908 nan 8.290 nan 0.000 0.543 0 H N 1.678 120.858 119.070 0.183 0.000 2.996 0 H HA 0.186 4.743 4.556 0.002 0.000 0.368 0 H C 0.745 176.194 175.328 0.203 0.000 1.185 0 H CA -0.753 55.428 56.048 0.223 0.000 1.160 0 H CB 1.978 31.906 29.762 0.275 0.000 1.820 0 H HN 0.530 nan 8.280 nan 0.000 0.547 1 M N 1.219 120.963 119.600 0.241 0.000 2.200 1 M HA 0.086 4.567 4.480 0.002 0.000 0.265 1 M C -0.587 175.587 176.300 -0.210 0.000 1.066 1 M CA 1.743 57.035 55.300 -0.014 0.000 1.127 1 M CB 0.330 32.884 32.600 -0.077 0.000 1.379 1 M HN 0.239 nan 8.290 nan 0.000 0.420 2 F N 0.126 120.148 119.950 0.119 0.000 2.523 2 F HA 0.628 5.157 4.527 0.002 0.000 0.329 2 F C -0.319 175.477 175.800 -0.007 0.000 1.061 2 F CA -0.865 57.159 58.000 0.040 0.000 0.967 2 F CB 1.782 40.782 39.000 0.001 0.000 1.218 2 F HN 0.018 nan 8.300 nan 0.000 0.480 3 M N 2.795 122.460 119.600 0.107 0.000 2.394 3 M HA 0.207 4.688 4.480 0.002 0.000 0.246 3 M C -1.422 174.833 176.300 -0.076 0.000 0.967 3 M CA -0.661 54.581 55.300 -0.097 0.000 0.835 3 M CB 1.293 33.604 32.600 -0.482 0.000 2.169 3 M HN 0.629 nan 8.290 nan 0.000 0.479 4 R N 3.931 124.401 120.500 -0.051 0.000 2.438 4 R HA 0.499 4.840 4.340 0.002 0.000 0.287 4 R C 0.176 176.448 176.300 -0.047 0.000 1.077 4 R CA -0.337 55.752 56.100 -0.017 0.000 1.034 4 R CB 0.377 30.674 30.300 -0.006 0.000 0.993 4 R HN 0.633 nan 8.270 nan 0.000 0.459 5 V N 2.351 122.259 119.914 -0.011 0.000 2.317 5 V HA -0.332 3.789 4.120 0.002 0.000 0.251 5 V C 2.442 178.515 176.094 -0.035 0.000 1.065 5 V CA 2.329 64.613 62.300 -0.026 0.000 1.049 5 V CB -1.085 30.731 31.823 -0.011 0.000 0.651 5 V HN 1.024 nan 8.190 nan 0.000 0.450 6 E N 0.566 120.750 120.200 -0.027 0.000 2.147 6 E HA -0.305 4.046 4.350 0.002 0.000 0.199 6 E C 2.142 178.733 176.600 -0.016 0.000 1.005 6 E CA 1.787 58.173 56.400 -0.022 0.000 0.810 6 E CB -0.109 29.581 29.700 -0.017 0.000 0.736 6 E HN 0.663 nan 8.360 nan 0.000 0.460 7 K N -0.052 120.331 120.400 -0.029 0.000 2.366 7 K HA -0.026 4.295 4.320 0.002 0.000 0.198 7 K C 2.010 178.604 176.600 -0.010 0.000 1.044 7 K CA 1.127 57.401 56.287 -0.022 0.000 0.973 7 K CB 0.097 32.574 32.500 -0.039 0.000 0.767 7 K HN 0.447 nan 8.250 nan 0.000 0.475 8 I N -1.988 118.569 120.570 -0.023 0.000 4.227 8 I HA 0.177 4.348 4.170 0.002 0.000 0.334 8 I C 0.616 176.755 176.117 0.037 0.000 1.341 8 I CA -0.631 60.682 61.300 0.021 0.000 1.123 8 I CB 0.119 38.124 38.000 0.008 0.000 1.097 8 I HN -0.086 nan 8.210 nan 0.000 0.399 9 M N 1.191 120.801 119.600 0.017 0.000 2.167 9 M HA 0.205 4.686 4.480 0.002 0.000 0.300 9 M C -0.231 176.097 176.300 0.046 0.000 1.171 9 M CA 0.473 55.785 55.300 0.019 0.000 1.171 9 M CB 0.179 32.775 32.600 -0.007 0.000 1.396 9 M HN 0.195 nan 8.290 nan 0.000 0.466 10 N N 0.580 119.316 118.700 0.060 0.000 2.462 10 N HA 0.173 4.914 4.740 0.002 0.000 0.242 10 N C -0.356 175.256 175.510 0.170 0.000 1.010 10 N CA -0.444 52.662 53.050 0.093 0.000 0.939 10 N CB 0.856 39.398 38.487 0.092 0.000 1.127 10 N HN 0.719 nan 8.380 nan 0.000 0.509 11 S N 2.340 118.125 115.700 0.142 0.000 2.527 11 S HA -0.037 4.434 4.470 0.002 0.000 0.222 11 S C 0.996 175.657 174.600 0.102 0.000 0.985 11 S CA 0.128 58.442 58.200 0.189 0.000 0.921 11 S CB -0.235 63.020 63.200 0.092 0.000 0.772 11 S HN 0.692 nan 8.310 nan 0.000 0.529 12 N N 1.186 119.913 118.700 0.045 0.000 2.455 12 N HA 0.142 4.883 4.740 0.002 0.000 0.258 12 N C -0.257 175.190 175.510 -0.104 0.000 1.158 12 N CA -0.366 52.631 53.050 -0.088 0.000 0.893 12 N CB 0.026 38.485 38.487 -0.047 0.000 1.173 12 N HN 0.308 nan 8.380 nan 0.000 0.503 13 F N 0.063 119.995 119.950 -0.030 0.000 2.490 13 F HA 0.337 4.865 4.527 0.001 0.000 0.336 13 F C 0.015 175.792 175.800 -0.039 0.000 1.178 13 F CA -0.546 57.433 58.000 -0.036 0.000 1.301 13 F CB 0.498 39.477 39.000 -0.036 0.000 1.175 13 F HN -0.271 nan 8.300 nan 0.000 0.593 14 K N 1.137 121.593 120.400 0.092 0.000 2.156 14 K HA 0.543 4.864 4.320 0.002 0.000 0.254 14 K C -0.931 175.744 176.600 0.125 0.000 0.950 14 K CA -0.938 55.349 56.287 -0.001 0.000 0.849 14 K CB 2.079 34.563 32.500 -0.027 0.000 1.100 14 K HN 0.744 nan 8.250 nan 0.000 0.434 15 T N 1.142 115.731 114.554 0.058 0.000 2.863 15 T HA 0.493 4.844 4.350 0.002 0.000 0.285 15 T C -0.707 174.014 174.700 0.035 0.000 1.009 15 T CA -0.831 61.322 62.100 0.089 0.000 0.989 15 T CB 1.456 70.385 68.868 0.101 0.000 1.004 15 T HN 0.418 nan 8.240 nan 0.000 0.455 16 V N 0.590 120.529 119.914 0.041 0.000 2.962 16 V HA 0.653 4.774 4.120 0.002 0.000 0.313 16 V C -0.128 176.002 176.094 0.060 0.000 1.099 16 V CA -1.259 61.064 62.300 0.037 0.000 0.971 16 V CB 2.034 33.876 31.823 0.032 0.000 1.028 16 V HN 0.873 nan 8.190 nan 0.000 0.430 17 N N 2.686 121.432 118.700 0.077 0.000 2.508 17 N HA 0.027 4.768 4.740 0.002 0.000 0.264 17 N C 0.785 176.449 175.510 0.256 0.000 1.216 17 N CA 0.069 53.199 53.050 0.133 0.000 0.943 17 N CB 1.212 39.783 38.487 0.141 0.000 1.113 17 N HN 1.086 nan 8.380 nan 0.000 0.447 18 W N 4.326 125.637 121.300 0.018 0.000 2.611 18 W HA 0.015 4.676 4.660 0.001 0.000 0.251 18 W C 0.064 176.600 176.519 0.029 0.000 1.265 18 W CA 0.254 57.613 57.345 0.024 0.000 1.295 18 W CB -1.462 28.015 29.460 0.027 0.000 1.129 18 W HN 0.542 nan 8.180 nan 0.000 0.630 19 N N -0.276 118.577 118.700 0.255 0.000 2.236 19 N HA -0.001 4.740 4.740 0.002 0.000 0.196 19 N C 0.008 175.556 175.510 0.064 0.000 1.114 19 N CA 0.066 53.137 53.050 0.035 0.000 0.859 19 N CB 0.188 38.690 38.487 0.025 0.000 0.982 19 N HN -0.182 nan 8.380 nan 0.000 0.493 20 T N 1.247 115.860 114.554 0.098 0.000 2.940 20 T HA 0.013 4.364 4.350 0.002 0.000 0.309 20 T C 0.922 175.649 174.700 0.045 0.000 1.056 20 T CA 0.045 62.185 62.100 0.066 0.000 1.137 20 T CB 0.785 69.689 68.868 0.059 0.000 0.976 20 T HN 0.204 nan 8.240 nan 0.000 0.547 21 T N -0.001 114.581 114.554 0.046 0.000 2.828 21 T HA 0.201 4.552 4.350 0.002 0.000 0.290 21 T C 1.608 176.308 174.700 -0.001 0.000 1.019 21 T CA -0.943 61.182 62.100 0.041 0.000 1.031 21 T CB 0.630 69.550 68.868 0.087 0.000 1.001 21 T HN 0.209 nan 8.240 nan 0.000 0.531 22 V N 1.124 120.995 119.914 -0.072 0.000 2.407 22 V HA -0.061 4.060 4.120 0.002 0.000 0.248 22 V C 2.040 178.053 176.094 -0.136 0.000 1.055 22 V CA 1.889 64.061 62.300 -0.213 0.000 1.049 22 V CB -1.256 30.185 31.823 -0.636 0.000 0.662 22 V HN 0.879 nan 8.190 nan 0.000 0.455 23 F N 1.624 121.466 119.950 -0.181 0.000 2.095 23 F HA -0.208 4.320 4.527 0.001 0.000 0.298 23 F C 2.208 177.965 175.800 -0.071 0.000 1.104 23 F CA 2.160 60.095 58.000 -0.108 0.000 1.232 23 F CB -0.396 38.569 39.000 -0.059 0.000 0.987 23 F HN 0.220 nan 8.300 nan 0.000 0.475 24 D N 0.260 120.619 120.400 -0.067 0.000 2.178 24 D HA -0.082 4.559 4.640 0.002 0.000 0.202 24 D C 2.342 178.544 176.300 -0.163 0.000 0.974 24 D CA 1.285 55.192 54.000 -0.155 0.000 0.841 24 D CB -0.534 40.267 40.800 0.001 0.000 0.953 24 D HN 0.399 nan 8.370 nan 0.000 0.478 25 A N 0.571 123.324 122.820 -0.113 0.000 1.898 25 A HA -0.096 4.225 4.320 0.002 0.000 0.216 25 A C 2.471 179.978 177.584 -0.128 0.000 1.181 25 A CA 0.881 52.861 52.037 -0.093 0.000 0.620 25 A CB -0.648 18.318 19.000 -0.056 0.000 0.819 25 A HN 0.130 nan 8.150 nan 0.000 0.442 26 V N 0.375 120.193 119.914 -0.159 0.000 2.490 26 V HA -0.252 3.869 4.120 0.002 0.000 0.250 26 V C 2.370 178.347 176.094 -0.195 0.000 1.061 26 V CA 2.162 64.375 62.300 -0.145 0.000 1.064 26 V CB -0.663 31.081 31.823 -0.131 0.000 0.670 26 V HN 0.533 nan 8.190 nan 0.000 0.461 27 K N -0.091 120.132 120.400 -0.294 0.000 2.063 27 K HA -0.131 4.190 4.320 0.002 0.000 0.208 27 K C 2.026 178.503 176.600 -0.207 0.000 1.048 27 K CA 1.589 57.700 56.287 -0.293 0.000 0.928 27 K CB -0.288 31.994 32.500 -0.363 0.000 0.713 27 K HN 0.408 nan 8.250 nan 0.000 0.442 28 I N 0.873 121.336 120.570 -0.178 0.000 2.252 28 I HA -0.285 3.886 4.170 0.002 0.000 0.245 28 I C 2.450 178.456 176.117 -0.186 0.000 1.102 28 I CA 1.230 62.439 61.300 -0.152 0.000 1.385 28 I CB -0.211 37.720 38.000 -0.114 0.000 1.064 28 I HN 0.194 nan 8.210 nan 0.000 0.414 29 M N 0.233 119.718 119.600 -0.192 0.000 2.086 29 M HA -0.194 4.287 4.480 0.002 0.000 0.261 29 M C 2.043 178.120 176.300 -0.372 0.000 1.067 29 M CA 1.748 56.877 55.300 -0.286 0.000 1.116 29 M CB -0.630 31.866 32.600 -0.173 0.000 1.348 29 M HN 0.248 nan 8.290 nan 0.000 0.407 30 N N 0.300 118.865 118.700 -0.225 0.000 2.120 30 N HA -0.171 4.570 4.740 0.002 0.000 0.188 30 N C 1.569 176.856 175.510 -0.372 0.000 1.024 30 N CA 1.239 54.156 53.050 -0.221 0.000 0.852 30 N CB -0.413 38.003 38.487 -0.119 0.000 1.003 30 N HN 0.462 nan 8.380 nan 0.000 0.424 31 E N 0.696 120.729 120.200 -0.279 0.000 2.051 31 E HA -0.109 4.242 4.350 0.002 0.000 0.192 31 E C 0.554 176.995 176.600 -0.264 0.000 0.991 31 E CA 1.154 57.409 56.400 -0.242 0.000 0.799 31 E CB 0.006 29.609 29.700 -0.160 0.000 0.748 31 E HN 0.382 nan 8.360 nan 0.000 0.449 32 N N -0.425 118.126 118.700 -0.249 0.000 2.336 32 N HA 0.009 4.750 4.740 0.002 0.000 0.189 32 N C -0.722 174.709 175.510 -0.131 0.000 1.113 32 N CA 0.215 53.168 53.050 -0.161 0.000 0.858 32 N CB 0.398 38.804 38.487 -0.135 0.000 0.970 32 N HN 0.167 nan 8.380 nan 0.000 0.471 33 H N -0.691 118.237 119.070 -0.237 0.000 2.692 33 H HA -0.162 4.395 4.556 0.002 0.000 0.316 33 H C -0.891 174.152 175.328 -0.476 0.000 1.176 33 H CA 0.406 56.283 56.048 -0.285 0.000 1.142 33 H CB -1.323 28.419 29.762 -0.034 0.000 1.475 33 H HN 0.189 nan 8.280 nan 0.000 0.423 34 L N 0.657 121.480 121.223 -0.666 0.000 2.372 34 L HA 0.293 4.634 4.340 0.002 0.000 0.274 34 L C -0.459 176.008 176.870 -0.671 0.000 0.988 34 L CA -0.546 54.020 54.840 -0.457 0.000 0.833 34 L CB 0.809 42.736 42.059 -0.221 0.000 1.236 34 L HN 0.065 nan 8.230 nan 0.000 0.410 35 Y N 3.884 124.198 120.300 0.024 0.000 2.756 35 Y HA 0.700 5.251 4.550 0.002 0.000 0.300 35 Y C 1.026 176.931 175.900 0.008 0.000 1.113 35 Y CA -0.475 57.633 58.100 0.015 0.000 1.291 35 Y CB 0.882 39.356 38.460 0.023 0.000 1.175 35 Y HN 0.635 nan 8.280 nan 0.000 0.534 36 G N 0.852 109.680 108.800 0.047 0.000 2.608 36 G HA2 0.598 4.559 3.960 0.002 0.000 0.285 36 G HA3 0.598 4.559 3.960 0.002 0.000 0.285 36 G C -1.595 173.315 174.900 0.017 0.000 1.407 36 G CA -0.562 44.559 45.100 0.035 0.000 1.276 36 G HN 0.112 nan 8.290 nan 0.000 0.587 37 L N 1.987 123.220 121.223 0.016 0.000 2.362 37 L HA 0.597 4.938 4.340 0.002 0.000 0.271 37 L C 0.015 176.903 176.870 0.029 0.000 1.002 37 L CA -1.371 53.488 54.840 0.032 0.000 0.818 37 L CB 2.372 44.441 42.059 0.018 0.000 1.298 37 L HN 0.219 nan 8.230 nan 0.000 0.420 38 V N 3.008 122.960 119.914 0.062 0.000 2.583 38 V HA 0.279 4.400 4.120 0.002 0.000 0.287 38 V C 0.104 176.225 176.094 0.044 0.000 1.051 38 V CA -0.445 61.870 62.300 0.025 0.000 1.010 38 V CB 1.773 33.616 31.823 0.033 0.000 0.988 38 V HN 0.424 nan 8.190 nan 0.000 0.478 39 V N 5.371 125.300 119.914 0.024 0.000 2.459 39 V HA 0.503 4.624 4.120 0.002 0.000 0.295 39 V C -0.033 176.061 176.094 -0.001 0.000 1.029 39 V CA -0.919 61.408 62.300 0.044 0.000 0.874 39 V CB 1.582 33.458 31.823 0.088 0.000 0.985 39 V HN 0.822 nan 8.190 nan 0.000 0.438 40 K N 2.344 122.723 120.400 -0.034 0.000 2.267 40 K HA 0.516 4.837 4.320 0.002 0.000 0.246 40 K C -0.714 175.665 176.600 -0.368 0.000 0.954 40 K CA -0.843 55.352 56.287 -0.154 0.000 0.824 40 K CB 1.975 34.408 32.500 -0.112 0.000 1.167 40 K HN 0.888 nan 8.250 nan 0.000 0.431 41 D N -0.158 119.828 120.400 -0.691 0.000 2.403 41 D HA 0.007 4.648 4.640 0.002 0.000 0.278 41 D C 0.250 176.102 176.300 -0.746 0.000 1.230 41 D CA -0.105 52.987 54.000 -1.513 0.000 1.062 41 D CB 0.319 40.016 40.800 -1.838 0.000 1.119 41 D HN 0.326 nan 8.370 nan 0.000 0.557 42 D N -1.539 118.537 120.400 -0.539 0.000 2.363 42 D HA -0.020 4.621 4.640 0.002 0.000 0.226 42 D C 0.214 176.442 176.300 -0.119 0.000 1.020 42 D CA 0.466 54.384 54.000 -0.137 0.000 0.892 42 D CB -0.341 40.506 40.800 0.079 0.000 0.900 42 D HN 0.434 nan 8.370 nan 0.000 0.531 43 N N -0.622 117.966 118.700 -0.187 0.000 2.187 43 N HA 0.203 4.944 4.740 0.002 0.000 0.212 43 N C 0.903 176.339 175.510 -0.123 0.000 1.152 43 N CA 0.083 53.060 53.050 -0.122 0.000 0.872 43 N CB 1.518 39.941 38.487 -0.108 0.000 1.025 43 N HN 0.027 nan 8.380 nan 0.000 0.514 44 G N 1.069 109.778 108.800 -0.153 0.000 2.143 44 G HA2 -0.242 3.719 3.960 0.002 0.000 0.249 44 G HA3 -0.242 3.719 3.960 0.002 0.000 0.249 44 G C -0.456 174.369 174.900 -0.124 0.000 0.981 44 G CA -0.430 44.600 45.100 -0.117 0.000 0.665 44 G HN 0.285 nan 8.290 nan 0.000 0.528 45 N N 1.573 120.166 118.700 -0.177 0.000 2.499 45 N HA 0.298 5.039 4.740 0.002 0.000 0.281 45 N C -0.713 174.701 175.510 -0.160 0.000 1.098 45 N CA -0.188 52.768 53.050 -0.156 0.000 0.979 45 N CB 0.893 39.275 38.487 -0.176 0.000 1.121 45 N HN 0.187 nan 8.380 nan 0.000 0.466 46 D N 1.591 121.927 120.400 -0.107 0.000 2.344 46 D HA 0.044 4.685 4.640 0.002 0.000 0.253 46 D C 1.354 177.606 176.300 -0.079 0.000 1.255 46 D CA -0.068 53.880 54.000 -0.087 0.000 0.894 46 D CB 1.150 41.904 40.800 -0.077 0.000 1.067 46 D HN 0.328 nan 8.370 nan 0.000 0.492 47 V N 0.523 120.395 119.914 -0.070 0.000 3.661 47 V HA 0.494 4.615 4.120 0.002 0.000 0.271 47 V C 0.808 176.922 176.094 0.033 0.000 1.315 47 V CA 0.432 62.722 62.300 -0.017 0.000 1.072 47 V CB 0.504 32.326 31.823 -0.001 0.000 0.830 47 V HN 0.520 nan 8.190 nan 0.000 0.443 48 G N -0.524 108.285 108.800 0.014 0.000 2.430 48 G HA2 0.559 4.520 3.960 0.002 0.000 0.300 48 G HA3 0.559 4.520 3.960 0.002 0.000 0.300 48 G C -2.282 172.605 174.900 -0.021 0.000 1.330 48 G CA -0.481 44.626 45.100 0.011 0.000 0.813 48 G HN 0.299 nan 8.290 nan 0.000 0.487 49 L N 0.206 121.402 121.223 -0.044 0.000 2.438 49 L HA 0.724 5.065 4.340 0.002 0.000 0.270 49 L C -1.380 175.476 176.870 -0.023 0.000 0.972 49 L CA -0.977 53.831 54.840 -0.053 0.000 0.831 49 L CB 1.823 43.816 42.059 -0.110 0.000 1.273 49 L HN 0.583 nan 8.230 nan 0.000 0.405 50 L N 4.833 126.061 121.223 0.008 0.000 2.264 50 L HA 0.614 4.955 4.340 0.002 0.000 0.289 50 L C -0.097 176.795 176.870 0.037 0.000 1.044 50 L CA 0.443 55.301 54.840 0.031 0.000 0.807 50 L CB 1.447 43.526 42.059 0.034 0.000 1.192 50 L HN 0.713 nan 8.230 nan 0.000 0.425 51 S N 1.968 117.702 115.700 0.057 0.000 2.709 51 S HA 0.499 4.970 4.470 0.002 0.000 0.302 51 S C 0.618 175.285 174.600 0.111 0.000 1.127 51 S CA -0.732 57.517 58.200 0.082 0.000 0.905 51 S CB 1.255 64.495 63.200 0.065 0.000 1.151 51 S HN 0.670 nan 8.310 nan 0.000 0.510 52 E N 0.274 120.553 120.200 0.131 0.000 2.051 52 E HA -0.181 4.170 4.350 0.002 0.000 0.192 52 E C 2.001 178.675 176.600 0.122 0.000 0.991 52 E CA 1.053 57.524 56.400 0.120 0.000 0.799 52 E CB -0.173 29.571 29.700 0.073 0.000 0.748 52 E HN 0.548 nan 8.360 nan 0.000 0.449 53 R N 1.179 121.767 120.500 0.147 0.000 2.096 53 R HA -0.124 4.217 4.340 0.002 0.000 0.235 53 R C 2.310 178.694 176.300 0.140 0.000 1.127 53 R CA 1.910 58.098 56.100 0.147 0.000 0.968 53 R CB -0.676 29.749 30.300 0.209 0.000 0.861 53 R HN 0.178 nan 8.270 nan 0.000 0.440 54 S N -0.426 115.360 115.700 0.144 0.000 2.382 54 S HA -0.128 4.343 4.470 0.002 0.000 0.228 54 S C 2.086 176.779 174.600 0.155 0.000 1.027 54 S CA 1.409 59.700 58.200 0.150 0.000 0.991 54 S CB -0.513 62.772 63.200 0.142 0.000 0.823 54 S HN 0.384 nan 8.310 nan 0.000 0.469 55 I N 1.106 121.770 120.570 0.156 0.000 2.252 55 I HA -0.096 4.075 4.170 0.002 0.000 0.245 55 I C 2.226 178.497 176.117 0.257 0.000 1.102 55 I CA 0.873 62.300 61.300 0.210 0.000 1.385 55 I CB -0.318 37.767 38.000 0.142 0.000 1.064 55 I HN 0.273 nan 8.210 nan 0.000 0.414 56 I N 0.735 121.412 120.570 0.179 0.000 2.252 56 I HA -0.208 3.963 4.170 0.002 0.000 0.245 56 I C 2.391 178.586 176.117 0.131 0.000 1.102 56 I CA 1.565 62.953 61.300 0.147 0.000 1.385 56 I CB -1.063 36.998 38.000 0.102 0.000 1.064 56 I HN 0.237 nan 8.210 nan 0.000 0.414 57 K N 0.682 121.161 120.400 0.130 0.000 2.137 57 K HA 0.033 4.354 4.320 0.002 0.000 0.202 57 K C 2.028 178.724 176.600 0.161 0.000 1.052 57 K CA 0.802 57.166 56.287 0.129 0.000 0.961 57 K CB 0.105 32.674 32.500 0.115 0.000 0.741 57 K HN 0.373 nan 8.250 nan 0.000 0.452 58 R N -1.448 119.147 120.500 0.159 0.000 2.344 58 R HA 0.138 4.479 4.340 0.002 0.000 0.209 58 R C 1.705 178.141 176.300 0.226 0.000 0.886 58 R CA -0.037 56.169 56.100 0.176 0.000 1.040 58 R CB 0.139 30.424 30.300 -0.026 0.000 1.114 58 R HN 0.044 nan 8.270 nan 0.000 0.547 59 F N 1.251 121.258 119.950 0.094 0.000 2.298 59 F HA 0.135 4.662 4.527 0.001 0.000 0.282 59 F C 1.798 177.648 175.800 0.083 0.000 1.045 59 F CA 0.540 58.592 58.000 0.086 0.000 1.280 59 F CB -0.018 39.027 39.000 0.076 0.000 1.114 59 F HN -0.278 nan 8.300 nan 0.000 0.546 60 I N 1.961 122.412 120.570 -0.199 0.000 2.151 60 I HA -0.218 3.953 4.170 0.002 0.000 0.243 60 I C -0.469 175.499 176.117 -0.248 0.000 1.080 60 I CA 1.634 62.752 61.300 -0.304 0.000 1.339 60 I CB -2.876 35.121 38.000 -0.005 0.000 1.039 60 I HN 0.168 nan 8.210 nan 0.000 0.409 61 P HA -0.101 nan 4.420 nan 0.000 0.225 61 P C 1.593 178.843 177.300 -0.085 0.000 1.148 61 P CA 1.169 64.246 63.100 -0.038 0.000 0.779 61 P CB -0.131 31.607 31.700 0.064 0.000 0.780 62 R N -1.473 118.929 120.500 -0.163 0.000 2.236 62 R HA 0.019 4.360 4.340 0.002 0.000 0.208 62 R C 0.362 176.560 176.300 -0.171 0.000 1.036 62 R CA 0.250 56.262 56.100 -0.146 0.000 1.001 62 R CB -0.728 29.499 30.300 -0.122 0.000 0.896 62 R HN 0.066 nan 8.270 nan 0.000 0.464 63 N N 1.219 119.773 118.700 -0.245 0.000 2.696 63 N HA -0.157 4.584 4.740 0.002 0.000 0.256 63 N C -1.501 173.924 175.510 -0.143 0.000 1.031 63 N CA 0.845 53.785 53.050 -0.183 0.000 0.730 63 N CB -0.404 38.024 38.487 -0.098 0.000 0.894 63 N HN 0.046 nan 8.380 nan 0.000 0.544 64 K N 0.755 121.040 120.400 -0.192 0.000 2.444 64 K HA 0.390 4.711 4.320 0.002 0.000 0.252 64 K C 0.116 176.764 176.600 0.080 0.000 0.993 64 K CA -0.770 55.495 56.287 -0.038 0.000 0.847 64 K CB 1.033 33.544 32.500 0.018 0.000 1.340 64 K HN 0.155 nan 8.250 nan 0.000 0.446 65 K N 1.359 121.833 120.400 0.124 0.000 2.355 65 K HA 0.070 4.391 4.320 0.002 0.000 0.270 65 K C -1.695 175.095 176.600 0.316 0.000 1.003 65 K CA -1.385 55.005 56.287 0.172 0.000 0.957 65 K CB 0.214 32.746 32.500 0.054 0.000 0.939 65 K HN 0.112 nan 8.250 nan 0.000 0.482 66 P HA -0.202 nan 4.420 nan 0.000 0.218 66 P C 0.317 177.677 177.300 0.100 0.000 1.148 66 P CA 1.321 64.505 63.100 0.140 0.000 0.822 66 P CB 0.102 31.890 31.700 0.146 0.000 0.784 67 D N -1.006 119.426 120.400 0.053 0.000 2.349 67 D HA -0.094 4.547 4.640 0.002 0.000 0.224 67 D C 1.015 177.342 176.300 0.044 0.000 1.029 67 D CA 0.596 54.613 54.000 0.028 0.000 0.879 67 D CB -0.747 39.980 40.800 -0.122 0.000 0.906 67 D HN 0.235 nan 8.370 nan 0.000 0.528 68 E N -0.387 119.861 120.200 0.081 0.000 2.498 68 E HA 0.186 4.537 4.350 0.002 0.000 0.203 68 E C -0.416 176.243 176.600 0.099 0.000 1.013 68 E CA -0.087 56.358 56.400 0.074 0.000 0.927 68 E CB 1.576 31.317 29.700 0.068 0.000 1.012 68 E HN 0.061 nan 8.360 nan 0.000 0.482 69 V N 3.785 123.781 119.914 0.136 0.000 2.443 69 V HA 0.263 4.384 4.120 0.002 0.000 0.293 69 V C -2.382 173.758 176.094 0.077 0.000 1.021 69 V CA -2.116 60.272 62.300 0.146 0.000 0.848 69 V CB 1.770 33.788 31.823 0.323 0.000 0.998 69 V HN -0.005 nan 8.190 nan 0.000 0.424 70 P HA 0.255 nan 4.420 nan 0.000 0.275 70 P C 1.156 178.472 177.300 0.027 0.000 1.227 70 P CA -0.254 62.853 63.100 0.010 0.000 0.781 70 P CB 1.214 32.885 31.700 -0.050 0.000 0.906 71 I N 1.824 122.416 120.570 0.036 0.000 2.700 71 I HA -0.238 3.933 4.170 0.002 0.000 0.261 71 I C 2.115 178.280 176.117 0.081 0.000 1.219 71 I CA 0.744 62.076 61.300 0.054 0.000 1.463 71 I CB -0.769 37.263 38.000 0.053 0.000 1.092 71 I HN 0.268 nan 8.210 nan 0.000 0.452 72 R N 2.224 122.767 120.500 0.071 0.000 2.159 72 R HA -0.090 4.251 4.340 0.002 0.000 0.237 72 R C 1.797 178.137 176.300 0.067 0.000 1.131 72 R CA 1.462 57.616 56.100 0.090 0.000 0.982 72 R CB -0.876 29.391 30.300 -0.056 0.000 0.868 72 R HN 0.454 nan 8.270 nan 0.000 0.453 73 L N 0.970 122.219 121.223 0.045 0.000 2.554 73 L HA 0.054 4.395 4.340 0.002 0.000 0.226 73 L C 1.568 178.456 176.870 0.030 0.000 1.137 73 L CA 0.047 54.915 54.840 0.047 0.000 0.863 73 L CB 0.367 42.468 42.059 0.070 0.000 0.985 73 L HN 0.033 nan 8.230 nan 0.000 0.451 74 V N -1.454 118.498 119.914 0.065 0.000 3.013 74 V HA 0.050 4.171 4.120 0.002 0.000 0.238 74 V C 1.240 177.392 176.094 0.098 0.000 1.161 74 V CA 0.022 62.367 62.300 0.076 0.000 1.170 74 V CB 0.199 32.096 31.823 0.123 0.000 0.917 74 V HN 0.342 nan 8.190 nan 0.000 0.478 75 M N 0.926 120.591 119.600 0.108 0.000 2.243 75 M HA 0.220 4.701 4.480 0.002 0.000 0.309 75 M C 0.000 176.395 176.300 0.157 0.000 1.050 75 M CA 0.475 55.842 55.300 0.112 0.000 1.139 75 M CB 0.099 32.756 32.600 0.095 0.000 1.457 75 M HN 0.022 nan 8.290 nan 0.000 0.440 76 R N 3.359 123.883 120.500 0.040 0.000 2.347 76 R HA 0.337 4.678 4.340 0.002 0.000 0.304 76 R C -0.596 175.655 176.300 -0.082 0.000 1.072 76 R CA -0.019 55.976 56.100 -0.176 0.000 0.980 76 R CB -0.079 29.932 30.300 -0.482 0.000 0.986 76 R HN 0.829 nan 8.270 nan 0.000 0.448 77 K N 2.098 122.506 120.400 0.014 0.000 2.523 77 K HA 0.539 4.860 4.320 0.002 0.000 0.257 77 K C -3.033 173.662 176.600 0.157 0.000 0.932 77 K CA -2.086 54.268 56.287 0.111 0.000 0.812 77 K CB 2.347 34.925 32.500 0.129 0.000 1.326 77 K HN 0.098 nan 8.250 nan 0.000 0.433 78 P HA 0.020 nan 4.420 nan 0.000 0.271 78 P C -0.109 177.254 177.300 0.105 0.000 1.233 78 P CA -0.503 62.657 63.100 0.101 0.000 0.789 78 P CB 0.445 32.190 31.700 0.075 0.000 0.951 79 I N 2.417 123.003 120.570 0.026 0.000 2.741 79 I HA 0.007 4.178 4.170 0.002 0.000 0.288 79 I C -2.090 174.014 176.117 -0.021 0.000 1.192 79 I CA -1.540 59.738 61.300 -0.036 0.000 1.426 79 I CB 0.339 38.300 38.000 -0.066 0.000 1.367 79 I HN 0.227 nan 8.210 nan 0.000 0.563 80 P HA 0.179 nan 4.420 nan 0.000 0.271 80 P C -1.659 175.633 177.300 -0.012 0.000 1.216 80 P CA -0.119 62.991 63.100 0.017 0.000 0.771 80 P CB 0.543 32.119 31.700 -0.205 0.000 0.864 81 K N 0.752 121.102 120.400 -0.083 0.000 2.575 81 K HA 0.700 5.021 4.320 0.002 0.000 0.279 81 K C -1.454 174.723 176.600 -0.705 0.000 0.969 81 K CA -1.042 55.051 56.287 -0.324 0.000 0.868 81 K CB 1.486 33.842 32.500 -0.240 0.000 1.457 81 K HN 0.177 nan 8.250 nan 0.000 0.426 82 V N -1.932 117.582 119.914 -0.667 0.000 3.078 82 V HA 0.601 4.722 4.120 0.002 0.000 0.311 82 V C -0.844 174.788 176.094 -0.769 0.000 1.138 82 V CA -1.212 60.501 62.300 -0.979 0.000 1.007 82 V CB 1.817 33.043 31.823 -0.994 0.000 1.045 82 V HN 0.707 nan 8.190 nan 0.000 0.432 83 K N 1.635 121.454 120.400 -0.967 0.000 2.237 83 K HA 0.296 4.617 4.320 0.002 0.000 0.270 83 K C 1.536 177.984 176.600 -0.253 0.000 1.015 83 K CA 0.654 56.690 56.287 -0.418 0.000 0.949 83 K CB 1.580 33.991 32.500 -0.149 0.000 0.976 83 K HN 1.082 nan 8.250 nan 0.000 0.472 84 S N 0.381 116.005 115.700 -0.126 0.000 2.469 84 S HA -0.159 4.312 4.470 0.002 0.000 0.238 84 S C 0.904 175.507 174.600 0.005 0.000 0.998 84 S CA 1.396 59.557 58.200 -0.064 0.000 0.957 84 S CB -0.162 63.007 63.200 -0.051 0.000 0.764 84 S HN 0.660 nan 8.310 nan 0.000 0.514 85 D N -0.970 119.465 120.400 0.060 0.000 2.339 85 D HA 0.010 4.651 4.640 0.002 0.000 0.217 85 D C -0.130 176.271 176.300 0.167 0.000 1.050 85 D CA -0.445 53.608 54.000 0.089 0.000 0.856 85 D CB -0.713 40.127 40.800 0.065 0.000 0.922 85 D HN 0.337 nan 8.370 nan 0.000 0.518 86 Y N 1.735 122.013 120.300 -0.037 0.000 2.597 86 Y HA 0.176 4.727 4.550 0.001 0.000 0.336 86 Y C 0.880 176.776 175.900 -0.007 0.000 1.216 86 Y CA -0.788 57.298 58.100 -0.024 0.000 1.463 86 Y CB 0.233 38.668 38.460 -0.042 0.000 1.303 86 Y HN -0.065 nan 8.280 nan 0.000 0.576 87 D N 0.763 121.218 120.400 0.091 0.000 2.329 87 D HA 0.165 4.806 4.640 0.002 0.000 0.246 87 D C 1.135 177.486 176.300 0.084 0.000 1.111 87 D CA -0.181 53.875 54.000 0.093 0.000 0.941 87 D CB 1.128 42.010 40.800 0.136 0.000 1.169 87 D HN 0.316 nan 8.370 nan 0.000 0.441 88 V N 1.494 121.435 119.914 0.045 0.000 2.469 88 V HA -0.217 3.904 4.120 0.002 0.000 0.251 88 V C 2.091 178.217 176.094 0.054 0.000 1.064 88 V CA 1.923 64.249 62.300 0.043 0.000 1.066 88 V CB -0.886 30.951 31.823 0.023 0.000 0.667 88 V HN 0.676 nan 8.190 nan 0.000 0.461 89 K N 0.400 120.811 120.400 0.018 0.000 2.057 89 K HA -0.234 4.087 4.320 0.002 0.000 0.207 89 K C 1.840 178.463 176.600 0.039 0.000 1.049 89 K CA 2.089 58.379 56.287 0.005 0.000 0.931 89 K CB -0.330 32.146 32.500 -0.040 0.000 0.714 89 K HN 0.562 nan 8.250 nan 0.000 0.440 90 D N 0.386 120.805 120.400 0.032 0.000 2.144 90 D HA -0.115 4.526 4.640 0.002 0.000 0.200 90 D C 1.986 178.428 176.300 0.236 0.000 0.978 90 D CA 0.891 54.902 54.000 0.019 0.000 0.833 90 D CB -0.111 40.508 40.800 -0.302 0.000 0.961 90 D HN 0.064 nan 8.370 nan 0.000 0.470 91 V N 1.466 121.543 119.914 0.272 0.000 2.358 91 V HA -0.186 3.935 4.120 0.002 0.000 0.246 91 V C 2.564 178.790 176.094 0.221 0.000 1.047 91 V CA 1.616 64.081 62.300 0.275 0.000 1.035 91 V CB -0.836 31.088 31.823 0.168 0.000 0.658 91 V HN 0.166 nan 8.190 nan 0.000 0.452 92 A N 0.352 123.259 122.820 0.145 0.000 1.883 92 A HA -0.174 4.147 4.320 0.002 0.000 0.217 92 A C 2.448 180.098 177.584 0.110 0.000 1.186 92 A CA 2.313 54.413 52.037 0.105 0.000 0.624 92 A CB -0.897 18.144 19.000 0.068 0.000 0.822 92 A HN 0.579 nan 8.150 nan 0.000 0.444 93 A N -1.681 121.211 122.820 0.120 0.000 1.933 93 A HA -0.120 4.201 4.320 0.002 0.000 0.218 93 A C 2.155 179.825 177.584 0.144 0.000 1.175 93 A CA 1.748 53.851 52.037 0.109 0.000 0.628 93 A CB -0.792 18.266 19.000 0.097 0.000 0.814 93 A HN 0.770 nan 8.150 nan 0.000 0.444 94 Y N 0.506 120.868 120.300 0.103 0.000 2.163 94 Y HA -0.139 4.412 4.550 0.002 0.000 0.288 94 Y C 1.963 177.914 175.900 0.085 0.000 1.136 94 Y CA 1.819 59.986 58.100 0.110 0.000 1.147 94 Y CB -0.315 38.229 38.460 0.140 0.000 0.987 94 Y HN 0.213 nan 8.280 nan 0.000 0.509 95 L N -0.998 120.270 121.223 0.075 0.000 2.017 95 L HA -0.240 4.101 4.340 0.002 0.000 0.208 95 L C 2.813 179.655 176.870 -0.046 0.000 1.073 95 L CA 1.728 56.553 54.840 -0.025 0.000 0.745 95 L CB -1.017 41.077 42.059 0.059 0.000 0.894 95 L HN 0.225 nan 8.230 nan 0.000 0.432 96 S N -0.145 115.557 115.700 0.004 0.000 2.370 96 S HA -0.252 4.219 4.470 0.002 0.000 0.226 96 S C 1.927 176.524 174.600 -0.006 0.000 1.033 96 S CA 1.772 59.981 58.200 0.015 0.000 1.011 96 S CB -0.154 63.065 63.200 0.030 0.000 0.852 96 S HN 0.465 nan 8.310 nan 0.000 0.457 97 E N 1.771 121.950 120.200 -0.034 0.000 2.160 97 E HA -0.077 4.274 4.350 0.002 0.000 0.195 97 E C 1.377 177.938 176.600 -0.065 0.000 0.991 97 E CA 1.526 57.900 56.400 -0.044 0.000 0.810 97 E CB -0.329 29.344 29.700 -0.044 0.000 0.742 97 E HN 0.556 nan 8.360 nan 0.000 0.466 98 N N -0.714 117.916 118.700 -0.116 0.000 2.236 98 N HA 0.109 4.850 4.740 0.002 0.000 0.196 98 N C 0.440 175.989 175.510 0.064 0.000 1.114 98 N CA 0.657 53.685 53.050 -0.037 0.000 0.859 98 N CB 1.033 39.460 38.487 -0.099 0.000 0.982 98 N HN 0.299 nan 8.380 nan 0.000 0.493 99 G N 1.497 110.329 108.800 0.053 0.000 2.179 99 G HA2 -0.272 3.689 3.960 0.002 0.000 0.257 99 G HA3 -0.272 3.689 3.960 0.002 0.000 0.257 99 G C -0.032 175.006 174.900 0.230 0.000 1.010 99 G CA 0.304 45.478 45.100 0.125 0.000 0.736 99 G HN 0.240 nan 8.290 nan 0.000 0.513 100 L N -1.009 120.278 121.223 0.107 0.000 2.375 100 L HA 0.648 4.989 4.340 0.002 0.000 0.268 100 L C 1.196 178.019 176.870 -0.077 0.000 1.058 100 L CA -0.474 54.394 54.840 0.046 0.000 0.803 100 L CB 1.321 43.346 42.059 -0.056 0.000 1.212 100 L HN 0.301 nan 8.230 nan 0.000 0.451 101 E N 0.207 120.260 120.200 -0.245 0.000 2.562 101 E HA 0.172 4.523 4.350 0.002 0.000 0.214 101 E C -0.187 176.335 176.600 -0.129 0.000 0.979 101 E CA -0.474 55.759 56.400 -0.277 0.000 1.002 101 E CB 0.468 29.834 29.700 -0.556 0.000 1.048 101 E HN 0.543 nan 8.360 nan 0.000 0.488 102 R N -0.585 119.864 120.500 -0.086 0.000 2.709 102 R HA 0.727 5.068 4.340 0.002 0.000 0.270 102 R C -1.331 174.947 176.300 -0.037 0.000 1.038 102 R CA -0.497 55.577 56.100 -0.043 0.000 0.872 102 R CB 0.929 31.206 30.300 -0.038 0.000 1.259 102 R HN 0.275 nan 8.270 nan 0.000 0.473 103 C N -0.735 118.546 119.300 -0.032 0.000 3.306 103 C HA 0.920 5.381 4.460 0.002 0.000 0.335 103 C C -0.102 174.822 174.990 -0.111 0.000 1.382 103 C CA -0.391 58.600 59.018 -0.045 0.000 1.254 103 C CB 1.204 28.993 27.740 0.081 0.000 1.555 103 C HN 1.194 nan 8.230 nan 0.000 0.463 104 A N 0.565 123.289 122.820 -0.160 0.000 2.287 104 A HA 0.761 5.082 4.320 0.002 0.000 0.273 104 A C -0.419 177.016 177.584 -0.248 0.000 1.091 104 A CA -0.395 51.500 52.037 -0.237 0.000 0.817 104 A CB 0.319 19.161 19.000 -0.264 0.000 1.069 104 A HN 1.646 nan 8.150 nan 0.000 0.492 105 V N 1.341 121.095 119.914 -0.267 0.000 2.487 105 V HA 0.533 4.654 4.120 0.002 0.000 0.298 105 V C -0.162 175.796 176.094 -0.227 0.000 1.028 105 V CA -0.430 61.724 62.300 -0.243 0.000 0.860 105 V CB 1.268 32.983 31.823 -0.181 0.000 0.991 105 V HN 0.983 nan 8.190 nan 0.000 0.427 106 V N 1.002 120.785 119.914 -0.218 0.000 2.715 106 V HA 0.825 4.946 4.120 0.002 0.000 0.310 106 V C -0.429 175.588 176.094 -0.127 0.000 1.054 106 V CA -0.805 61.396 62.300 -0.165 0.000 0.928 106 V CB 1.922 33.649 31.823 -0.160 0.000 1.007 106 V HN 0.852 nan 8.190 nan 0.000 0.437 107 D N 0.914 121.263 120.400 -0.085 0.000 2.451 107 D HA 0.151 4.792 4.640 0.002 0.000 0.259 107 D C 0.901 177.170 176.300 -0.053 0.000 1.201 107 D CA -0.226 53.739 54.000 -0.059 0.000 1.028 107 D CB 0.447 41.226 40.800 -0.036 0.000 1.095 107 D HN 0.628 nan 8.370 nan 0.000 0.539 108 D N -0.586 119.793 120.400 -0.035 0.000 2.126 108 D HA -0.149 4.492 4.640 0.002 0.000 0.190 108 D C -0.789 175.494 176.300 -0.029 0.000 1.001 108 D CA 1.530 55.513 54.000 -0.027 0.000 0.841 108 D CB -1.058 39.732 40.800 -0.017 0.000 0.949 108 D HN 0.252 nan 8.370 nan 0.000 0.446 109 P HA 0.056 nan 4.420 nan 0.000 0.228 109 P C 0.793 178.073 177.300 -0.033 0.000 1.151 109 P CA 1.748 64.832 63.100 -0.026 0.000 0.770 109 P CB -0.070 31.617 31.700 -0.021 0.000 0.786 110 G N -1.419 107.355 108.800 -0.044 0.000 2.179 110 G HA2 -0.221 3.740 3.960 0.002 0.000 0.220 110 G HA3 -0.221 3.740 3.960 0.002 0.000 0.220 110 G C 0.130 174.995 174.900 -0.059 0.000 0.990 110 G CA -0.586 44.481 45.100 -0.055 0.000 0.646 110 G HN 0.304 nan 8.290 nan 0.000 0.517 111 R N 0.056 120.527 120.500 -0.048 0.000 2.490 111 R HA 0.489 4.830 4.340 0.002 0.000 0.280 111 R C 0.322 176.585 176.300 -0.061 0.000 1.077 111 R CA -0.522 55.554 56.100 -0.039 0.000 1.065 111 R CB 1.557 31.849 30.300 -0.014 0.000 1.003 111 R HN 0.055 nan 8.270 nan 0.000 0.470 112 V N 4.116 123.987 119.914 -0.072 0.000 2.470 112 V HA -0.021 4.100 4.120 0.002 0.000 0.276 112 V C 1.229 177.264 176.094 -0.099 0.000 1.040 112 V CA 0.172 62.372 62.300 -0.166 0.000 1.008 112 V CB 1.178 32.843 31.823 -0.263 0.000 0.990 112 V HN 0.769 nan 8.190 nan 0.000 0.477 113 V N 2.105 121.945 119.914 -0.122 0.000 3.643 113 V HA 0.779 4.900 4.120 0.002 0.000 0.280 113 V C 0.696 176.839 176.094 0.081 0.000 1.351 113 V CA 0.770 63.097 62.300 0.046 0.000 1.073 113 V CB -0.079 31.755 31.823 0.018 0.000 0.863 113 V HN 0.979 nan 8.190 nan 0.000 0.436 114 G N -0.355 108.272 108.800 -0.288 0.000 2.342 114 G HA2 0.569 4.530 3.960 0.002 0.000 0.297 114 G HA3 0.569 4.530 3.960 0.002 0.000 0.297 114 G C -1.966 172.711 174.900 -0.373 0.000 1.313 114 G CA -0.644 44.330 45.100 -0.210 0.000 0.830 114 G HN 0.148 nan 8.290 nan 0.000 0.506 115 I N 0.017 120.490 120.570 -0.161 0.000 2.582 115 I HA 0.590 4.761 4.170 0.002 0.000 0.292 115 I C -0.726 175.361 176.117 -0.051 0.000 1.066 115 I CA -1.215 60.002 61.300 -0.137 0.000 1.053 115 I CB 2.242 40.187 38.000 -0.091 0.000 1.241 115 I HN 0.415 nan 8.210 nan 0.000 0.421 116 V N 5.662 125.545 119.914 -0.052 0.000 2.555 116 V HA 0.703 4.824 4.120 0.002 0.000 0.302 116 V C -0.109 175.984 176.094 -0.001 0.000 1.038 116 V CA 0.037 62.329 62.300 -0.013 0.000 0.887 116 V CB 2.153 33.967 31.823 -0.016 0.000 0.991 116 V HN 0.923 nan 8.190 nan 0.000 0.434 117 T N 3.350 117.914 114.554 0.018 0.000 2.940 117 T HA 0.413 4.764 4.350 0.002 0.000 0.288 117 T C 0.761 175.473 174.700 0.021 0.000 1.045 117 T CA -0.188 61.919 62.100 0.013 0.000 1.018 117 T CB 1.482 70.364 68.868 0.023 0.000 1.151 117 T HN 0.665 nan 8.240 nan 0.000 0.529 118 L N 1.018 122.241 121.223 0.001 0.000 2.083 118 L HA 0.030 4.371 4.340 0.002 0.000 0.209 118 L C 2.454 179.338 176.870 0.024 0.000 1.083 118 L CA 2.201 57.046 54.840 0.007 0.000 0.752 118 L CB -1.471 40.575 42.059 -0.023 0.000 0.899 118 L HN 0.950 nan 8.230 nan 0.000 0.433 119 T N -0.359 114.209 114.554 0.023 0.000 2.708 119 T HA -0.167 4.184 4.350 0.002 0.000 0.266 119 T C 1.473 176.202 174.700 0.048 0.000 1.037 119 T CA 1.555 63.672 62.100 0.029 0.000 1.146 119 T CB -0.393 68.495 68.868 0.032 0.000 0.865 119 T HN 0.422 nan 8.240 nan 0.000 0.435 120 D N 1.330 121.770 120.400 0.067 0.000 2.104 120 D HA -0.039 4.602 4.640 0.002 0.000 0.194 120 D C 2.120 178.525 176.300 0.175 0.000 0.994 120 D CA 0.905 54.971 54.000 0.110 0.000 0.830 120 D CB -0.440 40.415 40.800 0.092 0.000 0.959 120 D HN 0.328 nan 8.370 nan 0.000 0.452 121 L N 1.167 122.474 121.223 0.140 0.000 2.201 121 L HA -0.113 4.228 4.340 0.002 0.000 0.212 121 L C 2.487 179.447 176.870 0.150 0.000 1.105 121 L CA 0.942 55.890 54.840 0.179 0.000 0.775 121 L CB -0.540 41.584 42.059 0.108 0.000 0.913 121 L HN 0.034 nan 8.230 nan 0.000 0.440 122 S N 0.075 115.815 115.700 0.066 0.000 2.440 122 S HA -0.200 4.271 4.470 0.002 0.000 0.238 122 S C 1.971 176.531 174.600 -0.067 0.000 1.010 122 S CA 0.842 59.046 58.200 0.006 0.000 0.972 122 S CB -0.395 62.800 63.200 -0.008 0.000 0.774 122 S HN 0.447 nan 8.310 nan 0.000 0.501 123 R N -0.757 119.656 120.500 -0.145 0.000 2.276 123 R HA 0.109 4.450 4.340 0.002 0.000 0.203 123 R C 0.953 176.814 176.300 -0.732 0.000 1.017 123 R CA 1.093 56.915 56.100 -0.463 0.000 1.010 123 R CB -0.161 29.746 30.300 -0.655 0.000 0.900 123 R HN 0.636 nan 8.270 nan 0.000 0.469 124 Y N -0.526 119.770 120.300 -0.007 0.000 2.585 124 Y HA 0.226 4.777 4.550 0.002 0.000 0.272 124 Y C 0.964 176.847 175.900 -0.029 0.000 1.119 124 Y CA -0.529 57.567 58.100 -0.008 0.000 1.255 124 Y CB 0.294 38.765 38.460 0.018 0.000 1.284 124 Y HN -0.188 nan 8.280 nan 0.000 0.499 125 L N 1.491 122.779 121.223 0.108 0.000 2.473 125 L HA 0.125 4.466 4.340 0.002 0.000 0.268 125 L C 0.912 177.783 176.870 0.002 0.000 1.215 125 L CA -0.331 54.535 54.840 0.043 0.000 0.823 125 L CB 0.408 42.493 42.059 0.043 0.000 1.099 125 L HN 0.185 nan 8.230 nan 0.000 0.483 126 S N 1.292 116.985 115.700 -0.011 0.000 2.614 126 S HA 0.133 4.604 4.470 0.002 0.000 0.265 126 S C 1.012 175.605 174.600 -0.011 0.000 1.303 126 S CA -0.537 57.652 58.200 -0.018 0.000 1.000 126 S CB 1.201 64.387 63.200 -0.023 0.000 0.935 126 S HN 0.746 nan 8.310 nan 0.000 0.551 127 R N 0.988 121.480 120.500 -0.013 0.000 2.083 127 R HA -0.160 4.181 4.340 0.002 0.000 0.237 127 R C 2.184 178.482 176.300 -0.003 0.000 1.137 127 R CA 1.754 57.849 56.100 -0.010 0.000 0.951 127 R CB -1.210 29.084 30.300 -0.011 0.000 0.851 127 R HN 0.825 nan 8.270 nan 0.000 0.434 128 A N 0.137 122.955 122.820 -0.003 0.000 1.933 128 A HA -0.149 4.172 4.320 0.002 0.000 0.218 128 A C 2.245 179.832 177.584 0.005 0.000 1.175 128 A CA 1.800 53.838 52.037 0.001 0.000 0.628 128 A CB -0.729 18.271 19.000 0.000 0.000 0.814 128 A HN 0.516 nan 8.150 nan 0.000 0.444 129 S N -0.576 115.126 115.700 0.004 0.000 2.383 129 S HA -0.083 4.388 4.470 0.002 0.000 0.227 129 S C 1.868 176.478 174.600 0.017 0.000 1.026 129 S CA 1.267 59.474 58.200 0.011 0.000 0.981 129 S CB -0.500 62.705 63.200 0.008 0.000 0.818 129 S HN 0.499 nan 8.310 nan 0.000 0.472 130 I N 0.945 121.523 120.570 0.013 0.000 2.202 130 I HA -0.150 4.021 4.170 0.002 0.000 0.242 130 I C 2.517 178.644 176.117 0.017 0.000 1.091 130 I CA 1.417 62.726 61.300 0.014 0.000 1.368 130 I CB -0.740 37.264 38.000 0.007 0.000 1.058 130 I HN 0.290 nan 8.210 nan 0.000 0.410 131 T N -0.260 114.302 114.554 0.014 0.000 2.788 131 T HA -0.236 4.115 4.350 0.002 0.000 0.268 131 T C 1.526 176.240 174.700 0.024 0.000 1.044 131 T CA 1.887 63.997 62.100 0.017 0.000 1.139 131 T CB -0.390 68.485 68.868 0.012 0.000 0.867 131 T HN 0.422 nan 8.240 nan 0.000 0.454 132 D N 1.013 121.427 120.400 0.022 0.000 2.092 132 D HA -0.081 4.560 4.640 0.002 0.000 0.193 132 D C 1.981 178.303 176.300 0.037 0.000 0.994 132 D CA 1.050 55.066 54.000 0.027 0.000 0.828 132 D CB -0.366 40.448 40.800 0.023 0.000 0.963 132 D HN 0.371 nan 8.370 nan 0.000 0.450 133 I N 0.000 120.592 120.570 0.037 0.000 2.208 133 I HA -0.251 3.920 4.170 0.002 0.000 0.245 133 I C 2.435 178.593 176.117 0.067 0.000 1.097 133 I CA 0.704 62.031 61.300 0.044 0.000 1.363 133 I CB -0.267 37.751 38.000 0.030 0.000 1.051 133 I HN 0.162 nan 8.210 nan 0.000 0.413 134 L N 0.099 121.357 121.223 0.057 0.000 2.046 134 L HA -0.232 4.109 4.340 0.002 0.000 0.208 134 L C 2.530 179.455 176.870 0.090 0.000 1.077 134 L CA 1.387 56.274 54.840 0.078 0.000 0.747 134 L CB -0.483 41.606 42.059 0.050 0.000 0.896 134 L HN 0.271 nan 8.230 nan 0.000 0.432 135 L N -1.268 119.991 121.223 0.060 0.000 2.056 135 L HA -0.162 4.179 4.340 0.002 0.000 0.207 135 L C 2.677 179.578 176.870 0.052 0.000 1.078 135 L CA 0.962 55.830 54.840 0.046 0.000 0.749 135 L CB -0.416 41.662 42.059 0.031 0.000 0.901 135 L HN 0.174 nan 8.230 nan 0.000 0.433 136 S N -1.425 114.313 115.700 0.064 0.000 2.402 136 S HA -0.222 4.249 4.470 0.002 0.000 0.229 136 S C 1.906 176.562 174.600 0.094 0.000 1.021 136 S CA 1.097 59.336 58.200 0.064 0.000 0.974 136 S CB -0.330 62.904 63.200 0.057 0.000 0.800 136 S HN 0.492 nan 8.310 nan 0.000 0.484 137 H N 1.510 120.592 119.070 0.019 0.000 2.423 137 H HA 0.134 4.691 4.556 0.001 0.000 0.297 137 H C 2.171 177.517 175.328 0.029 0.000 1.075 137 H CA 1.608 57.671 56.048 0.024 0.000 1.342 137 H CB -0.032 29.742 29.762 0.020 0.000 1.395 137 H HN 0.237 nan 8.280 nan 0.000 0.530 138 R N -0.436 120.038 120.500 -0.044 0.000 2.093 138 R HA -0.064 4.277 4.340 0.002 0.000 0.224 138 R C 1.801 178.060 176.300 -0.069 0.000 1.101 138 R CA 1.732 57.776 56.100 -0.093 0.000 0.979 138 R CB -0.014 30.276 30.300 -0.018 0.000 0.877 138 R HN 0.529 nan 8.270 nan 0.000 0.441 139 T N -2.345 112.194 114.554 -0.026 0.000 3.040 139 T HA 0.202 4.553 4.350 0.002 0.000 0.252 139 T C 0.467 175.168 174.700 0.001 0.000 1.064 139 T CA -0.039 62.055 62.100 -0.009 0.000 1.110 139 T CB 0.273 69.144 68.868 0.005 0.000 0.921 139 T HN 0.050 nan 8.240 nan 0.000 0.480 140 K N 2.223 122.628 120.400 0.009 0.000 2.166 140 K HA 0.513 4.834 4.320 0.002 0.000 0.245 140 K C -1.215 175.414 176.600 0.049 0.000 0.967 140 K CA -0.972 55.334 56.287 0.032 0.000 0.863 140 K CB 1.148 33.672 32.500 0.040 0.000 1.107 140 K HN 0.362 nan 8.250 nan 0.000 0.436 141 D N 0.922 121.371 120.400 0.081 0.000 2.787 141 D HA 0.040 4.681 4.640 0.002 0.000 0.246 141 D C -0.881 175.534 176.300 0.192 0.000 1.150 141 D CA -0.641 53.443 54.000 0.139 0.000 0.864 141 D CB 0.887 41.766 40.800 0.131 0.000 1.481 141 D HN 0.393 nan 8.370 nan 0.000 0.509 142 Y N 1.252 121.616 120.300 0.106 0.000 2.712 142 Y HA -0.050 4.502 4.550 0.002 0.000 0.333 142 Y C 0.581 176.569 175.900 0.147 0.000 1.225 142 Y CA 0.650 58.782 58.100 0.052 0.000 1.499 142 Y CB 0.644 39.073 38.460 -0.052 0.000 1.288 142 Y HN 0.255 nan 8.280 nan 0.000 0.575 143 Q N 5.447 124.986 119.800 -0.435 0.000 2.323 143 Q HA 0.082 4.423 4.340 0.002 0.000 0.257 143 Q C -1.046 174.715 176.000 -0.399 0.000 1.022 143 Q CA -0.325 55.323 55.803 -0.258 0.000 0.919 143 Q CB 0.171 28.765 28.738 -0.240 0.000 1.220 143 Q HN 0.651 nan 8.270 nan 0.000 0.427 144 H N 2.062 121.026 119.070 -0.178 0.000 2.690 144 H HA 0.262 4.819 4.556 0.001 0.000 0.314 144 H C -0.208 175.088 175.328 -0.052 0.000 1.069 144 H CA -0.105 55.905 56.048 -0.064 0.000 1.436 144 H CB 0.465 30.213 29.762 -0.024 0.000 1.462 144 H HN 0.383 nan 8.280 nan 0.000 0.511 145 L N 1.915 123.166 121.223 0.048 0.000 2.343 145 L HA 0.242 4.583 4.340 0.002 0.000 0.275 145 L C 0.365 177.259 176.870 0.040 0.000 1.056 145 L CA -0.977 53.880 54.840 0.028 0.000 0.804 145 L CB 1.437 43.491 42.059 -0.008 0.000 1.203 145 L HN 0.639 nan 8.230 nan 0.000 0.440 146 C N 4.838 124.147 119.300 0.016 0.000 2.633 146 C HA 0.116 4.577 4.460 0.002 0.000 0.415 146 C C -0.455 174.447 174.990 -0.146 0.000 1.393 146 C CA -1.033 57.950 59.018 -0.058 0.000 1.700 146 C CB 0.009 27.718 27.740 -0.051 0.000 2.541 146 C HN 0.646 nan 8.230 nan 0.000 0.603 147 P HA -0.061 nan 4.420 nan 0.000 0.233 147 P C 1.132 178.287 177.300 -0.242 0.000 1.167 147 P CA 1.143 64.136 63.100 -0.178 0.000 0.770 147 P CB 0.068 31.710 31.700 -0.098 0.000 0.837 148 K N 0.521 120.653 120.400 -0.447 0.000 2.044 148 K HA -0.060 4.261 4.320 0.002 0.000 0.204 148 K C 1.983 178.506 176.600 -0.127 0.000 1.045 148 K CA 1.799 57.911 56.287 -0.292 0.000 0.951 148 K CB -0.197 32.087 32.500 -0.361 0.000 0.738 148 K HN 0.233 nan 8.250 nan 0.000 0.443 149 C N -1.958 117.276 119.300 -0.109 0.000 3.019 149 C HA 0.517 4.978 4.460 0.002 0.000 0.295 149 C C 1.632 176.601 174.990 -0.036 0.000 1.256 149 C CA 0.061 59.052 59.018 -0.045 0.000 1.706 149 C CB -0.166 27.564 27.740 -0.017 0.000 2.153 149 C HN 0.682 nan 8.230 nan 0.000 0.618 150 G N 1.338 110.107 108.800 -0.051 0.000 2.257 150 G HA2 -0.332 3.629 3.960 0.002 0.000 0.267 150 G HA3 -0.332 3.629 3.960 0.002 0.000 0.267 150 G C 0.862 175.752 174.900 -0.015 0.000 0.984 150 G CA 1.471 46.553 45.100 -0.029 0.000 0.626 150 G HN 1.530 nan 8.290 nan 0.000 0.540 151 V N -1.956 117.951 119.914 -0.011 0.000 3.455 151 V HA 0.649 4.770 4.120 0.002 0.000 0.250 151 V C 1.597 177.694 176.094 0.004 0.000 1.230 151 V CA 1.049 63.347 62.300 -0.003 0.000 1.105 151 V CB -0.233 31.590 31.823 0.001 0.000 0.850 151 V HN 1.151 nan 8.190 nan 0.000 0.461 152 G N 0.775 109.582 108.800 0.011 0.000 2.527 152 G HA2 0.462 4.423 3.960 0.002 0.000 0.248 152 G HA3 0.462 4.423 3.960 0.002 0.000 0.248 152 G C -0.586 174.337 174.900 0.037 0.000 1.231 152 G CA -0.114 45.004 45.100 0.029 0.000 0.838 152 G HN 0.261 nan 8.290 nan 0.000 0.570 153 V N 2.365 122.308 119.914 0.048 0.000 2.407 153 V HA 0.219 4.340 4.120 0.002 0.000 0.278 153 V C 0.489 176.646 176.094 0.104 0.000 1.037 153 V CA -0.504 61.832 62.300 0.060 0.000 0.900 153 V CB 1.322 33.171 31.823 0.044 0.000 0.983 153 V HN 0.514 nan 8.190 nan 0.000 0.459 154 L N 5.782 127.088 121.223 0.139 0.000 2.369 154 L HA 0.362 4.703 4.340 0.002 0.000 0.279 154 L C 0.321 177.358 176.870 0.279 0.000 1.108 154 L CA 0.017 54.985 54.840 0.213 0.000 0.852 154 L CB 0.230 42.407 42.059 0.197 0.000 1.169 154 L HN 0.597 nan 8.230 nan 0.000 0.452 155 E N 4.715 125.053 120.200 0.230 0.000 2.195 155 E HA 0.428 4.779 4.350 0.002 0.000 0.271 155 E C -2.420 174.135 176.600 -0.075 0.000 0.923 155 E CA -2.266 54.219 56.400 0.142 0.000 0.790 155 E CB 1.717 31.450 29.700 0.055 0.000 1.155 155 E HN 0.222 nan 8.360 nan 0.000 0.402 156 P HA 0.086 nan 4.420 nan 0.000 0.271 156 P C -0.646 176.202 177.300 -0.754 0.000 1.216 156 P CA -0.189 62.295 63.100 -1.026 0.000 0.771 156 P CB 0.593 31.701 31.700 -0.987 0.000 0.864 157 V N 5.059 124.502 119.914 -0.785 0.000 2.376 157 V HA 0.308 4.429 4.120 0.002 0.000 0.287 157 V C -0.515 175.287 176.094 -0.487 0.000 1.015 157 V CA -0.467 61.564 62.300 -0.448 0.000 0.834 157 V CB 0.151 31.814 31.823 -0.267 0.000 1.001 157 V HN 0.416 nan 8.190 nan 0.000 0.428 158 Y N 3.526 123.734 120.300 -0.153 0.000 2.403 158 Y HA 0.464 5.015 4.550 0.002 0.000 0.323 158 Y C 0.959 176.804 175.900 -0.093 0.000 1.226 158 Y CA -0.552 57.472 58.100 -0.126 0.000 1.235 158 Y CB 1.143 39.539 38.460 -0.107 0.000 1.248 158 Y HN 0.738 nan 8.280 nan 0.000 0.489 159 N N -0.502 118.254 118.700 0.093 0.000 2.813 159 N HA 0.181 4.922 4.740 0.002 0.000 0.320 159 N C 0.350 175.876 175.510 0.027 0.000 1.315 159 N CA -0.617 52.451 53.050 0.031 0.000 0.871 159 N CB 0.924 39.410 38.487 -0.002 0.000 1.241 159 N HN 0.792 nan 8.380 nan 0.000 0.602 160 E N -0.005 120.197 120.200 0.003 0.000 2.333 160 E HA -0.170 4.181 4.350 0.002 0.000 0.198 160 E C 0.847 177.439 176.600 -0.014 0.000 1.007 160 E CA 1.051 57.446 56.400 -0.009 0.000 0.845 160 E CB -0.227 29.465 29.700 -0.013 0.000 0.766 160 E HN 0.513 nan 8.360 nan 0.000 0.507 161 K N -0.051 120.345 120.400 -0.008 0.000 2.404 161 K HA 0.128 4.449 4.320 0.002 0.000 0.194 161 K C 1.005 177.598 176.600 -0.011 0.000 1.023 161 K CA 0.411 56.690 56.287 -0.013 0.000 1.094 161 K CB 0.583 33.075 32.500 -0.013 0.000 0.841 161 K HN 0.330 nan 8.250 nan 0.000 0.523 162 G N 2.040 110.842 108.800 0.003 0.000 2.159 162 G HA2 -0.282 3.679 3.960 0.002 0.000 0.256 162 G HA3 -0.282 3.679 3.960 0.002 0.000 0.256 162 G C -0.407 174.562 174.900 0.116 0.000 0.977 162 G CA -0.036 45.067 45.100 0.005 0.000 0.652 162 G HN 0.393 nan 8.290 nan 0.000 0.531 163 E N -0.239 120.008 120.200 0.078 0.000 2.354 163 E HA 0.464 4.815 4.350 0.002 0.000 0.269 163 E C 0.538 177.155 176.600 0.029 0.000 1.036 163 E CA -0.520 55.905 56.400 0.041 0.000 0.876 163 E CB 1.194 30.885 29.700 -0.016 0.000 1.009 163 E HN 0.353 nan 8.360 nan 0.000 0.416 164 I N 3.901 124.426 120.570 -0.074 0.000 2.363 164 I HA -0.034 4.137 4.170 0.002 0.000 0.292 164 I C 1.419 177.397 176.117 -0.232 0.000 1.075 164 I CA -0.150 60.960 61.300 -0.318 0.000 1.333 164 I CB 0.553 38.319 38.000 -0.390 0.000 1.415 164 I HN 0.398 nan 8.210 nan 0.000 0.502 165 K N 5.486 125.742 120.400 -0.240 0.000 2.044 165 K HA 0.052 4.373 4.320 0.002 0.000 0.204 165 K C 0.314 176.819 176.600 -0.157 0.000 1.049 165 K CA 1.123 57.315 56.287 -0.157 0.000 0.945 165 K CB 0.219 32.642 32.500 -0.129 0.000 0.724 165 K HN 0.605 nan 8.250 nan 0.000 0.440 166 V N -3.542 116.231 119.914 -0.235 0.000 3.253 166 V HA 0.493 4.614 4.120 0.002 0.000 0.300 166 V C -1.340 174.572 176.094 -0.303 0.000 1.398 166 V CA -1.284 60.916 62.300 -0.165 0.000 1.067 166 V CB 1.778 33.524 31.823 -0.128 0.000 1.102 166 V HN -0.089 nan 8.190 nan 0.000 0.455 167 F N 1.314 121.191 119.950 -0.121 0.000 2.444 167 F HA 0.799 5.327 4.527 0.001 0.000 0.342 167 F C 0.322 176.086 175.800 -0.061 0.000 1.121 167 F CA -0.332 57.611 58.000 -0.096 0.000 0.997 167 F CB 1.816 40.782 39.000 -0.057 0.000 1.130 167 F HN 0.679 nan 8.300 nan 0.000 0.454 168 R N 3.347 123.888 120.500 0.068 0.000 2.514 168 R HA 0.509 4.850 4.340 0.002 0.000 0.301 168 R C -0.926 175.450 176.300 0.126 0.000 0.962 168 R CA -0.640 55.496 56.100 0.059 0.000 0.882 168 R CB 1.348 31.640 30.300 -0.014 0.000 1.143 168 R HN 0.843 nan 8.270 nan 0.000 0.452 169 C N 3.379 122.783 119.300 0.173 0.000 2.653 169 C HA 0.084 4.545 4.460 0.002 0.000 0.421 169 C C 1.884 176.933 174.990 0.098 0.000 1.334 169 C CA 0.229 59.346 59.018 0.164 0.000 1.885 169 C CB 0.030 27.891 27.740 0.202 0.000 2.645 169 C HN 0.958 nan 8.230 nan 0.000 0.601 170 S N 3.468 119.215 115.700 0.079 0.000 2.593 170 S HA -0.026 4.445 4.470 0.002 0.000 0.217 170 S C 0.524 175.151 174.600 0.045 0.000 0.966 170 S CA 0.013 58.245 58.200 0.054 0.000 0.914 170 S CB -0.512 62.717 63.200 0.048 0.000 0.776 170 S HN 0.877 nan 8.310 nan 0.000 0.523 171 N N 3.416 122.146 118.700 0.050 0.000 2.431 171 N HA 0.229 4.970 4.740 0.002 0.000 0.265 171 N C -1.921 173.612 175.510 0.038 0.000 1.184 171 N CA -1.872 51.202 53.050 0.039 0.000 0.943 171 N CB 1.193 39.703 38.487 0.038 0.000 1.080 171 N HN 0.005 nan 8.380 nan 0.000 0.477 172 P HA -0.093 nan 4.420 nan 0.000 0.215 172 P C 0.512 177.828 177.300 0.027 0.000 1.153 172 P CA 1.411 64.527 63.100 0.026 0.000 0.853 172 P CB 0.146 31.858 31.700 0.020 0.000 0.788 173 A N -2.266 120.570 122.820 0.026 0.000 2.239 173 A HA 0.000 4.321 4.320 0.002 0.000 0.209 173 A C 1.024 178.628 177.584 0.033 0.000 1.171 173 A CA 0.337 52.390 52.037 0.026 0.000 0.768 173 A CB -1.123 17.889 19.000 0.021 0.000 0.790 173 A HN 0.334 nan 8.150 nan 0.000 0.478 174 C N -0.462 118.864 119.300 0.043 0.000 2.456 174 C HA 0.644 5.105 4.460 0.002 0.000 0.325 174 C C -0.984 174.054 174.990 0.079 0.000 1.217 174 C CA -0.796 58.259 59.018 0.062 0.000 1.687 174 C CB 1.145 28.925 27.740 0.067 0.000 2.270 174 C HN 0.485 nan 8.230 nan 0.000 0.499 175 D N 2.784 123.241 120.400 0.095 0.000 2.458 175 D HA 0.404 5.045 4.640 0.002 0.000 0.258 175 D C -1.468 174.923 176.300 0.152 0.000 1.134 175 D CA 0.003 54.057 54.000 0.090 0.000 0.915 175 D CB 0.159 40.992 40.800 0.056 0.000 1.028 175 D HN 0.555 nan 8.370 nan 0.000 0.508 176 Y N 1.574 121.886 120.300 0.019 0.000 2.421 176 Y HA 0.505 5.056 4.550 0.001 0.000 0.339 176 Y C -1.205 174.710 175.900 0.026 0.000 0.996 176 Y CA -0.649 57.465 58.100 0.023 0.000 1.046 176 Y CB 1.586 40.065 38.460 0.032 0.000 1.226 176 Y HN 0.172 nan 8.280 nan 0.000 0.445 177 E N 4.703 124.481 120.200 -0.704 0.000 2.356 177 E HA 0.397 4.748 4.350 0.002 0.000 0.275 177 E C -1.528 174.665 176.600 -0.680 0.000 0.904 177 E CA -0.967 55.148 56.400 -0.476 0.000 0.757 177 E CB 3.035 32.592 29.700 -0.238 0.000 1.232 177 E HN 0.742 nan 8.360 nan 0.000 0.442 178 E N 0.000 120.001 120.200 -0.331 0.000 2.725 178 E HA 0.000 4.351 4.350 0.002 0.000 0.291 178 E CA 0.000 56.284 56.400 -0.193 0.000 0.976 178 E CB 0.000 29.661 29.700 -0.066 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440