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 2we9_1_A DATA FIRST_RESID 4 DATA SEQUENCE TQITGVVLAA GRSNRLGTPK QLLPYRDTTV LGATLDVARQ AGFDQLILTL DATA SEQUENCE GGAASAVRAA XALDGTDVVV VEDVERXXAA SLRVALARVH PRATGIVLXL DATA SEQUENCE GDQPQVAPAT LRRIIDVGPA TEIXVCRYAD GVGHPFWFSR TVFGELARLH DATA SEQUENCE GDKGVWKLVH SGRHPVRELA VDGCVPLDVD TWDDYRRLLE SV 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.700 174.700 0.000 0.000 1.109 4 T CA 0.000 62.105 62.100 0.008 0.000 1.349 4 T CB 0.000 68.871 68.868 0.005 0.000 0.612 5 Q N 1.587 121.403 119.800 0.027 0.000 2.533 5 Q HA 0.669 5.010 4.340 0.001 0.000 0.251 5 Q C -1.759 174.312 176.000 0.118 0.000 0.966 5 Q CA -0.449 55.365 55.803 0.017 0.000 0.714 5 Q CB 0.473 29.193 28.738 -0.030 0.000 1.284 5 Q HN 0.784 nan 8.270 nan 0.000 0.478 6 I N 2.441 123.101 120.570 0.149 0.000 2.382 6 I HA 0.457 4.628 4.170 0.001 0.000 0.286 6 I C -0.348 175.999 176.117 0.384 0.000 1.002 6 I CA -0.546 60.918 61.300 0.273 0.000 1.135 6 I CB 2.190 40.309 38.000 0.198 0.000 1.288 6 I HN 0.345 nan 8.210 nan 0.000 0.448 7 T N 4.583 119.367 114.554 0.383 0.000 2.779 7 T HA 0.577 4.928 4.350 0.001 0.000 0.280 7 T C 0.234 175.001 174.700 0.112 0.000 0.987 7 T CA -0.653 61.589 62.100 0.237 0.000 0.966 7 T CB 1.501 70.468 68.868 0.165 0.000 0.933 7 T HN 0.755 nan 8.240 nan 0.000 0.442 8 G N 1.530 110.124 108.800 -0.342 0.000 2.388 8 G HA2 0.611 4.571 3.960 0.001 0.000 0.330 8 G HA3 0.611 4.571 3.960 0.001 0.000 0.330 8 G C -1.014 173.657 174.900 -0.382 0.000 1.142 8 G CA -0.486 44.158 45.100 -0.760 0.000 0.908 8 G HN 0.652 nan 8.290 nan 0.000 0.473 9 V N 1.769 121.544 119.914 -0.231 0.000 2.495 9 V HA 0.469 4.590 4.120 0.001 0.000 0.298 9 V C -0.340 175.679 176.094 -0.125 0.000 1.031 9 V CA -0.657 61.554 62.300 -0.148 0.000 0.871 9 V CB 1.736 33.501 31.823 -0.097 0.000 0.988 9 V HN 0.528 nan 8.190 nan 0.000 0.432 10 V N 6.323 126.164 119.914 -0.120 0.000 2.409 10 V HA 0.455 4.576 4.120 0.001 0.000 0.291 10 V C -0.218 175.823 176.094 -0.088 0.000 1.020 10 V CA -0.529 61.711 62.300 -0.100 0.000 0.848 10 V CB 1.630 33.394 31.823 -0.099 0.000 0.990 10 V HN 0.653 nan 8.190 nan 0.000 0.430 11 L N 4.280 125.451 121.223 -0.087 0.000 2.281 11 L HA 0.713 5.054 4.340 0.001 0.000 0.285 11 L C 0.680 177.493 176.870 -0.095 0.000 1.074 11 L CA -0.103 54.687 54.840 -0.084 0.000 0.817 11 L CB 1.161 43.176 42.059 -0.073 0.000 1.168 11 L HN 0.746 nan 8.230 nan 0.000 0.434 12 A N 2.476 125.246 122.820 -0.083 0.000 2.663 12 A HA 0.589 4.910 4.320 0.001 0.000 0.273 12 A C 0.930 178.468 177.584 -0.078 0.000 0.932 12 A CA 0.227 52.213 52.037 -0.085 0.000 1.055 12 A CB 0.422 19.375 19.000 -0.077 0.000 1.206 12 A HN 0.747 nan 8.150 nan 0.000 0.485 13 A N -0.273 122.503 122.820 -0.074 0.000 2.308 13 A HA 0.523 4.844 4.320 0.001 0.000 0.217 13 A C 1.290 178.832 177.584 -0.069 0.000 1.216 13 A CA 0.544 52.542 52.037 -0.066 0.000 0.864 13 A CB -0.333 18.632 19.000 -0.057 0.000 0.902 13 A HN 1.001 nan 8.150 nan 0.000 0.499 14 G N 0.479 109.230 108.800 -0.082 0.000 2.414 14 G HA2 0.350 4.311 3.960 0.001 0.000 0.236 14 G HA3 0.350 4.311 3.960 0.001 0.000 0.236 14 G C 0.084 174.930 174.900 -0.090 0.000 1.293 14 G CA -0.422 44.626 45.100 -0.088 0.000 0.869 14 G HN 0.304 nan 8.290 nan 0.000 0.556 15 R N 1.137 121.586 120.500 -0.084 0.000 2.531 15 R HA 0.277 4.618 4.340 0.001 0.000 0.273 15 R C 0.181 176.415 176.300 -0.109 0.000 1.070 15 R CA -0.313 55.736 56.100 -0.085 0.000 1.112 15 R CB 1.312 31.572 30.300 -0.067 0.000 1.049 15 R HN 0.423 nan 8.270 nan 0.000 0.508 16 S N 1.848 117.478 115.700 -0.117 0.000 2.484 16 S HA 0.088 4.559 4.470 0.001 0.000 0.242 16 S C 0.804 175.318 174.600 -0.142 0.000 1.158 16 S CA -0.484 57.620 58.200 -0.161 0.000 1.162 16 S CB 0.001 63.089 63.200 -0.187 0.000 0.850 16 S HN 0.423 nan 8.310 nan 0.000 0.477 17 N N 2.844 121.481 118.700 -0.105 0.000 2.149 17 N HA -0.072 4.669 4.740 0.001 0.000 0.188 17 N C 1.645 177.110 175.510 -0.075 0.000 1.019 17 N CA 1.089 54.095 53.050 -0.073 0.000 0.857 17 N CB -0.060 38.394 38.487 -0.054 0.000 0.997 17 N HN 0.474 nan 8.380 nan 0.000 0.426 18 R N -0.034 120.397 120.500 -0.114 0.000 2.193 18 R HA 0.120 4.461 4.340 0.001 0.000 0.213 18 R C 1.724 177.915 176.300 -0.182 0.000 1.055 18 R CA 0.492 56.525 56.100 -0.111 0.000 0.995 18 R CB -0.005 30.221 30.300 -0.124 0.000 0.893 18 R HN 0.252 nan 8.270 nan 0.000 0.459 19 L N -1.449 119.578 121.223 -0.326 0.000 2.269 19 L HA 0.223 4.563 4.340 0.001 0.000 0.200 19 L C 1.486 178.340 176.870 -0.027 0.000 1.069 19 L CA 0.802 55.284 54.840 -0.596 0.000 0.804 19 L CB 0.005 41.501 42.059 -0.939 0.000 0.987 19 L HN 0.383 nan 8.230 nan 0.000 0.468 20 G N -0.077 108.701 108.800 -0.037 0.000 2.157 20 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 20 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 20 G C 0.343 175.272 174.900 0.047 0.000 0.982 20 G CA 0.271 45.403 45.100 0.054 0.000 0.650 20 G HN 0.381 nan 8.290 nan 0.000 0.527 21 T N -0.040 114.504 114.554 -0.016 0.000 2.932 21 T HA 0.595 4.946 4.350 0.001 0.000 0.318 21 T C -3.100 171.532 174.700 -0.113 0.000 1.265 21 T CA -0.763 61.323 62.100 -0.022 0.000 1.036 21 T CB 2.107 71.011 68.868 0.060 0.000 1.209 21 T HN -0.023 nan 8.240 nan 0.000 0.484 22 P HA 0.134 nan 4.420 nan 0.000 0.260 22 P C 0.569 177.768 177.300 -0.169 0.000 1.185 22 P CA 0.009 63.038 63.100 -0.118 0.000 0.763 22 P CB 0.332 31.985 31.700 -0.078 0.000 0.776 23 K N 3.222 123.492 120.400 -0.217 0.000 2.152 23 K HA -0.258 4.063 4.320 0.001 0.000 0.206 23 K C 1.236 177.730 176.600 -0.176 0.000 1.048 23 K CA 1.512 57.645 56.287 -0.256 0.000 0.933 23 K CB -0.363 31.986 32.500 -0.253 0.000 0.721 23 K HN 0.200 nan 8.250 nan 0.000 0.447 24 Q N 0.959 120.682 119.800 -0.129 0.000 2.181 24 Q HA 0.001 4.341 4.340 0.001 0.000 0.205 24 Q C 1.686 177.648 176.000 -0.063 0.000 0.980 24 Q CA 1.372 57.122 55.803 -0.089 0.000 0.862 24 Q CB -0.085 28.609 28.738 -0.074 0.000 0.905 24 Q HN 0.404 nan 8.270 nan 0.000 0.429 25 L N -0.307 120.875 121.223 -0.068 0.000 2.640 25 L HA 0.228 4.568 4.340 0.001 0.000 0.230 25 L C -0.071 176.781 176.870 -0.030 0.000 1.123 25 L CA -0.450 54.369 54.840 -0.035 0.000 0.900 25 L CB 0.033 42.076 42.059 -0.027 0.000 1.146 25 L HN 0.117 nan 8.230 nan 0.000 0.484 26 L N 2.049 123.218 121.223 -0.089 0.000 2.490 26 L HA 0.084 4.425 4.340 0.001 0.000 0.274 26 L C -1.901 175.023 176.870 0.089 0.000 1.201 26 L CA -1.618 53.151 54.840 -0.118 0.000 0.869 26 L CB -0.044 41.726 42.059 -0.482 0.000 1.123 26 L HN -0.195 nan 8.230 nan 0.000 0.484 27 P HA -0.028 nan 4.420 nan 0.000 0.264 27 P C -1.425 176.118 177.300 0.405 0.000 1.183 27 P CA 0.445 63.694 63.100 0.248 0.000 0.763 27 P CB 0.217 32.052 31.700 0.225 0.000 0.807 28 Y N 3.566 123.951 120.300 0.142 0.000 2.358 28 Y HA 0.391 4.941 4.550 0.001 0.000 0.324 28 Y C 0.635 176.572 175.900 0.062 0.000 1.123 28 Y CA -0.681 57.486 58.100 0.111 0.000 1.067 28 Y CB 1.012 39.542 38.460 0.116 0.000 1.230 28 Y HN 0.298 nan 8.280 nan 0.000 0.429 29 R N 1.135 121.371 120.500 -0.441 0.000 3.750 29 R HA -0.282 4.058 4.340 0.001 0.000 0.495 29 R C 0.812 177.055 176.300 -0.094 0.000 0.241 29 R CA 2.406 58.329 56.100 -0.295 0.000 1.551 29 R CB -1.095 29.017 30.300 -0.313 0.000 0.956 29 R HN 0.918 nan 8.270 nan 0.000 0.584 30 D N -0.595 119.773 120.400 -0.052 0.000 2.349 30 D HA 0.099 4.740 4.640 0.001 0.000 0.214 30 D C 0.687 177.002 176.300 0.025 0.000 1.063 30 D CA 0.889 54.885 54.000 -0.007 0.000 0.847 30 D CB 0.269 41.064 40.800 -0.008 0.000 0.933 30 D HN 0.342 nan 8.370 nan 0.000 0.513 31 T N -0.619 113.964 114.554 0.048 0.000 2.688 31 T HA 0.493 4.843 4.350 0.001 0.000 0.249 31 T C -0.377 174.393 174.700 0.116 0.000 0.944 31 T CA 0.202 62.348 62.100 0.076 0.000 1.058 31 T CB 1.025 69.939 68.868 0.078 0.000 1.673 31 T HN 0.211 nan 8.240 nan 0.000 0.565 32 T N -0.931 113.694 114.554 0.119 0.000 2.940 32 T HA 0.545 4.896 4.350 0.001 0.000 0.288 32 T C 1.349 176.134 174.700 0.142 0.000 1.045 32 T CA -0.515 61.659 62.100 0.123 0.000 1.018 32 T CB 0.972 69.876 68.868 0.060 0.000 1.151 32 T HN 0.199 nan 8.240 nan 0.000 0.529 33 V N 0.962 120.934 119.914 0.096 0.000 2.252 33 V HA -0.136 3.984 4.120 0.001 0.000 0.249 33 V C 2.525 178.598 176.094 -0.034 0.000 1.056 33 V CA 2.085 64.377 62.300 -0.014 0.000 1.022 33 V CB -0.934 30.849 31.823 -0.066 0.000 0.641 33 V HN 0.805 nan 8.190 nan 0.000 0.445 34 L N 1.060 122.267 121.223 -0.027 0.000 2.046 34 L HA -0.016 4.324 4.340 0.001 0.000 0.208 34 L C 2.360 179.230 176.870 0.001 0.000 1.077 34 L CA 2.394 57.216 54.840 -0.030 0.000 0.747 34 L CB -1.451 40.586 42.059 -0.037 0.000 0.896 34 L HN 0.289 nan 8.230 nan 0.000 0.432 35 G N -0.928 107.889 108.800 0.028 0.000 2.476 35 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 35 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 35 G C 1.602 176.542 174.900 0.066 0.000 1.164 35 G CA 0.962 46.089 45.100 0.046 0.000 0.768 35 G HN 0.637 nan 8.290 nan 0.000 0.560 36 A N 0.025 122.907 122.820 0.103 0.000 1.972 36 A HA 0.019 4.340 4.320 0.001 0.000 0.219 36 A C 2.527 180.162 177.584 0.084 0.000 1.169 36 A CA 2.391 54.513 52.037 0.141 0.000 0.635 36 A CB -0.772 18.412 19.000 0.306 0.000 0.810 36 A HN 0.319 nan 8.150 nan 0.000 0.446 37 T N 0.457 115.031 114.554 0.033 0.000 2.737 37 T HA -0.052 4.299 4.350 0.001 0.000 0.265 37 T C 1.792 176.512 174.700 0.035 0.000 1.038 37 T CA 1.376 63.484 62.100 0.015 0.000 1.144 37 T CB -0.343 68.507 68.868 -0.030 0.000 0.866 37 T HN 0.371 nan 8.240 nan 0.000 0.434 38 L N 0.855 122.095 121.223 0.028 0.000 2.141 38 L HA -0.100 4.240 4.340 0.001 0.000 0.209 38 L C 2.425 179.331 176.870 0.060 0.000 1.094 38 L CA 1.034 55.894 54.840 0.034 0.000 0.763 38 L CB -0.567 41.504 42.059 0.019 0.000 0.908 38 L HN 0.159 nan 8.230 nan 0.000 0.437 39 D N -0.288 120.150 120.400 0.064 0.000 2.117 39 D HA -0.148 4.493 4.640 0.001 0.000 0.197 39 D C 2.327 178.676 176.300 0.082 0.000 0.987 39 D CA 1.058 55.100 54.000 0.070 0.000 0.829 39 D CB -0.168 40.673 40.800 0.070 0.000 0.961 39 D HN 0.058 nan 8.370 nan 0.000 0.460 40 V N 1.359 121.327 119.914 0.090 0.000 2.261 40 V HA -0.241 3.879 4.120 0.001 0.000 0.246 40 V C 2.532 178.708 176.094 0.137 0.000 1.047 40 V CA 1.871 64.231 62.300 0.100 0.000 1.015 40 V CB -0.867 31.015 31.823 0.098 0.000 0.642 40 V HN 0.193 nan 8.190 nan 0.000 0.446 41 A N -0.137 122.784 122.820 0.170 0.000 1.940 41 A HA -0.263 4.057 4.320 0.001 0.000 0.219 41 A C 2.331 180.113 177.584 0.330 0.000 1.176 41 A CA 1.993 54.211 52.037 0.301 0.000 0.631 41 A CB -0.545 18.565 19.000 0.184 0.000 0.814 41 A HN 0.537 nan 8.150 nan 0.000 0.446 42 R N -0.888 119.726 120.500 0.190 0.000 2.189 42 R HA -0.076 4.265 4.340 0.001 0.000 0.218 42 R C 2.174 178.540 176.300 0.109 0.000 1.074 42 R CA 1.287 57.478 56.100 0.152 0.000 0.991 42 R CB -0.182 30.176 30.300 0.097 0.000 0.883 42 R HN 0.685 nan 8.270 nan 0.000 0.457 43 Q N -0.353 119.502 119.800 0.092 0.000 2.311 43 Q HA 0.044 4.384 4.340 0.001 0.000 0.203 43 Q C 1.820 177.829 176.000 0.015 0.000 0.954 43 Q CA 1.011 56.844 55.803 0.050 0.000 0.885 43 Q CB 0.276 29.043 28.738 0.048 0.000 0.963 43 Q HN 0.305 nan 8.270 nan 0.000 0.471 44 A N 0.132 122.958 122.820 0.009 0.000 2.167 44 A HA 0.227 4.548 4.320 0.001 0.000 0.214 44 A C 1.404 178.828 177.584 -0.266 0.000 1.151 44 A CA 0.872 52.829 52.037 -0.134 0.000 0.735 44 A CB -0.285 18.604 19.000 -0.185 0.000 0.802 44 A HN 0.410 nan 8.150 nan 0.000 0.467 45 G N -1.590 107.116 108.800 -0.158 0.000 2.203 45 G HA2 -0.195 3.765 3.960 0.001 0.000 0.231 45 G HA3 -0.195 3.765 3.960 0.001 0.000 0.231 45 G C -0.200 174.602 174.900 -0.164 0.000 1.058 45 G CA -0.178 44.843 45.100 -0.131 0.000 0.781 45 G HN 0.245 nan 8.290 nan 0.000 0.496 46 F N 0.663 120.640 119.950 0.044 0.000 2.471 46 F HA 0.337 4.864 4.527 0.001 0.000 0.353 46 F C 1.497 177.318 175.800 0.035 0.000 1.113 46 F CA -0.212 57.820 58.000 0.053 0.000 1.262 46 F CB 0.728 39.765 39.000 0.062 0.000 1.146 46 F HN 0.040 nan 8.300 nan 0.000 0.578 47 D N 0.410 120.944 120.400 0.223 0.000 2.289 47 D HA -0.072 4.568 4.640 0.001 0.000 0.207 47 D C 0.430 176.793 176.300 0.105 0.000 0.966 47 D CA 0.925 54.993 54.000 0.113 0.000 0.868 47 D CB 0.369 41.196 40.800 0.046 0.000 0.943 47 D HN 0.527 nan 8.370 nan 0.000 0.514 48 Q N 0.314 120.201 119.800 0.146 0.000 2.315 48 Q HA 0.477 4.817 4.340 0.001 0.000 0.273 48 Q C -1.890 174.132 176.000 0.037 0.000 1.053 48 Q CA -0.518 55.336 55.803 0.085 0.000 0.817 48 Q CB 1.910 30.695 28.738 0.079 0.000 1.326 48 Q HN -0.019 nan 8.270 nan 0.000 0.423 49 L N 4.794 126.011 121.223 -0.009 0.000 2.381 49 L HA 0.579 4.920 4.340 0.001 0.000 0.274 49 L C -0.908 175.918 176.870 -0.074 0.000 0.988 49 L CA -0.656 54.125 54.840 -0.098 0.000 0.824 49 L CB 1.965 43.975 42.059 -0.082 0.000 1.263 49 L HN 0.623 nan 8.230 nan 0.000 0.410 50 I N 4.283 124.791 120.570 -0.104 0.000 2.378 50 I HA 0.341 4.512 4.170 0.001 0.000 0.291 50 I C -0.753 175.312 176.117 -0.087 0.000 0.992 50 I CA -0.595 60.658 61.300 -0.079 0.000 1.154 50 I CB 2.020 39.973 38.000 -0.078 0.000 1.315 50 I HN 0.332 nan 8.210 nan 0.000 0.448 51 L N 7.220 128.403 121.223 -0.066 0.000 2.313 51 L HA 0.554 4.894 4.340 0.001 0.000 0.283 51 L C 0.211 177.045 176.870 -0.060 0.000 1.013 51 L CA 0.092 54.894 54.840 -0.064 0.000 0.816 51 L CB 1.679 43.707 42.059 -0.051 0.000 1.236 51 L HN 0.692 nan 8.230 nan 0.000 0.419 52 T N 3.631 118.147 114.554 -0.064 0.000 2.837 52 T HA 0.709 5.060 4.350 0.001 0.000 0.285 52 T C -0.239 174.427 174.700 -0.056 0.000 0.984 52 T CA -0.648 61.416 62.100 -0.059 0.000 1.049 52 T CB 0.815 69.645 68.868 -0.063 0.000 0.947 52 T HN 0.538 nan 8.240 nan 0.000 0.472 53 L N 1.947 123.141 121.223 -0.050 0.000 2.333 53 L HA 0.784 5.124 4.340 0.001 0.000 0.263 53 L C 0.884 177.727 176.870 -0.045 0.000 1.014 53 L CA -1.124 53.687 54.840 -0.048 0.000 0.820 53 L CB 2.228 44.262 42.059 -0.041 0.000 1.352 53 L HN 0.957 nan 8.230 nan 0.000 0.421 54 G N -0.406 108.366 108.800 -0.046 0.000 3.414 54 G HA2 0.354 4.314 3.960 0.001 0.000 0.189 54 G HA3 0.354 4.314 3.960 0.001 0.000 0.189 54 G C 0.816 175.693 174.900 -0.039 0.000 1.329 54 G CA 0.359 45.433 45.100 -0.043 0.000 0.851 54 G HN 0.711 nan 8.290 nan 0.000 0.671 55 G N 0.065 108.841 108.800 -0.040 0.000 2.484 55 G HA2 0.259 4.219 3.960 0.001 0.000 0.218 55 G HA3 0.259 4.219 3.960 0.001 0.000 0.218 55 G C 1.434 176.313 174.900 -0.035 0.000 1.130 55 G CA 1.499 46.578 45.100 -0.035 0.000 0.784 55 G HN 0.899 nan 8.290 nan 0.000 0.543 56 A N 0.463 123.258 122.820 -0.042 0.000 2.302 56 A HA 0.677 4.998 4.320 0.001 0.000 0.219 56 A C 2.371 179.933 177.584 -0.036 0.000 1.243 56 A CA 1.114 53.126 52.037 -0.041 0.000 0.856 56 A CB -0.244 18.724 19.000 -0.052 0.000 0.893 56 A HN 0.464 nan 8.150 nan 0.000 0.491 57 A N 0.236 123.036 122.820 -0.033 0.000 1.892 57 A HA -0.147 4.174 4.320 0.001 0.000 0.218 57 A C 2.444 180.013 177.584 -0.024 0.000 1.188 57 A CA 2.277 54.296 52.037 -0.030 0.000 0.631 57 A CB -0.916 18.067 19.000 -0.028 0.000 0.822 57 A HN 0.480 nan 8.150 nan 0.000 0.447 58 S N 0.098 115.785 115.700 -0.021 0.000 2.359 58 S HA -0.142 4.328 4.470 0.001 0.000 0.223 58 S C 2.333 176.923 174.600 -0.016 0.000 1.039 58 S CA 1.516 59.706 58.200 -0.017 0.000 1.042 58 S CB -0.704 62.487 63.200 -0.015 0.000 0.915 58 S HN 0.874 nan 8.310 nan 0.000 0.439 59 A N 1.149 123.958 122.820 -0.019 0.000 1.883 59 A HA -0.072 4.248 4.320 0.001 0.000 0.217 59 A C 2.389 179.963 177.584 -0.018 0.000 1.186 59 A CA 1.785 53.812 52.037 -0.018 0.000 0.624 59 A CB -0.956 18.031 19.000 -0.022 0.000 0.822 59 A HN 0.358 nan 8.150 nan 0.000 0.444 60 V N -0.229 119.671 119.914 -0.022 0.000 2.358 60 V HA -0.208 3.913 4.120 0.001 0.000 0.246 60 V C 2.589 178.674 176.094 -0.015 0.000 1.047 60 V CA 2.000 64.287 62.300 -0.022 0.000 1.035 60 V CB -0.807 30.998 31.823 -0.030 0.000 0.658 60 V HN 0.489 nan 8.190 nan 0.000 0.452 61 R N 0.135 120.626 120.500 -0.015 0.000 2.120 61 R HA -0.065 4.276 4.340 0.001 0.000 0.234 61 R C 2.148 178.444 176.300 -0.007 0.000 1.123 61 R CA 1.441 57.534 56.100 -0.012 0.000 0.975 61 R CB -0.379 29.914 30.300 -0.013 0.000 0.866 61 R HN 0.528 nan 8.270 nan 0.000 0.446 62 A N 0.123 122.939 122.820 -0.007 0.000 2.218 62 A HA 0.338 4.659 4.320 0.001 0.000 0.209 62 A C 0.767 178.350 177.584 -0.002 0.000 1.168 62 A CA 0.516 52.550 52.037 -0.004 0.000 0.804 62 A CB 0.180 19.177 19.000 -0.005 0.000 0.834 62 A HN 0.306 nan 8.150 nan 0.000 0.482 66 L N 2.403 123.629 121.223 0.005 0.000 3.094 66 L HA 0.234 4.574 4.340 0.001 0.000 0.254 66 L C -0.436 176.437 176.870 0.005 0.000 1.298 66 L CA -0.431 54.410 54.840 0.003 0.000 1.050 66 L CB 0.175 42.232 42.059 -0.004 0.000 1.420 66 L HN 0.620 nan 8.230 nan 0.000 0.548 67 D N 1.048 121.453 120.400 0.010 0.000 2.425 67 D HA 0.237 4.878 4.640 0.001 0.000 0.247 67 D C 1.226 177.536 176.300 0.016 0.000 1.147 67 D CA 1.067 55.075 54.000 0.012 0.000 0.879 67 D CB 1.763 42.572 40.800 0.014 0.000 1.179 67 D HN 0.387 nan 8.370 nan 0.000 0.456 68 G N 2.432 111.242 108.800 0.017 0.000 2.217 68 G HA2 -0.249 3.712 3.960 0.001 0.000 0.246 68 G HA3 -0.249 3.712 3.960 0.001 0.000 0.246 68 G C 0.486 175.397 174.900 0.019 0.000 0.990 68 G CA 0.197 45.310 45.100 0.022 0.000 0.627 68 G HN 0.560 nan 8.290 nan 0.000 0.522 69 T N 2.057 116.616 114.554 0.009 0.000 2.837 69 T HA 0.514 4.865 4.350 0.001 0.000 0.285 69 T C -0.730 173.967 174.700 -0.004 0.000 0.984 69 T CA -0.385 61.714 62.100 -0.002 0.000 1.049 69 T CB 1.637 70.499 68.868 -0.010 0.000 0.947 69 T HN 0.137 nan 8.240 nan 0.000 0.472 70 D N 2.768 123.162 120.400 -0.009 0.000 2.352 70 D HA 0.269 4.910 4.640 0.001 0.000 0.245 70 D C -0.202 176.084 176.300 -0.024 0.000 1.224 70 D CA -0.109 53.884 54.000 -0.011 0.000 0.879 70 D CB 0.734 41.530 40.800 -0.007 0.000 1.057 70 D HN 0.152 nan 8.370 nan 0.000 0.491 71 V N 3.125 123.026 119.914 -0.021 0.000 2.432 71 V HA 0.239 4.359 4.120 0.001 0.000 0.275 71 V C 0.405 176.481 176.094 -0.029 0.000 1.043 71 V CA -0.598 61.685 62.300 -0.027 0.000 0.925 71 V CB 1.851 33.661 31.823 -0.022 0.000 0.985 71 V HN 0.199 nan 8.190 nan 0.000 0.466 72 V N 6.050 125.942 119.914 -0.037 0.000 2.448 72 V HA 0.456 4.577 4.120 0.001 0.000 0.295 72 V C -0.261 175.809 176.094 -0.039 0.000 1.025 72 V CA -0.480 61.796 62.300 -0.039 0.000 0.859 72 V CB 2.118 33.912 31.823 -0.049 0.000 0.988 72 V HN 0.614 nan 8.190 nan 0.000 0.431 73 V N 6.219 126.113 119.914 -0.034 0.000 2.459 73 V HA 0.635 4.756 4.120 0.001 0.000 0.295 73 V C -0.082 175.993 176.094 -0.032 0.000 1.029 73 V CA -0.495 61.786 62.300 -0.032 0.000 0.874 73 V CB 1.868 33.675 31.823 -0.027 0.000 0.985 73 V HN 0.737 nan 8.190 nan 0.000 0.438 74 V N 1.850 121.744 119.914 -0.034 0.000 3.046 74 V HA 0.836 4.957 4.120 0.001 0.000 0.316 74 V C -0.665 175.412 176.094 -0.028 0.000 1.104 74 V CA -0.888 61.394 62.300 -0.031 0.000 1.006 74 V CB 2.203 34.005 31.823 -0.034 0.000 1.058 74 V HN 0.732 nan 8.190 nan 0.000 0.440 75 E N 0.776 120.961 120.200 -0.025 0.000 2.222 75 E HA 0.455 4.806 4.350 0.001 0.000 0.272 75 E C -1.142 175.445 176.600 -0.022 0.000 0.982 75 E CA -0.572 55.814 56.400 -0.022 0.000 0.842 75 E CB 0.785 30.473 29.700 -0.019 0.000 1.144 75 E HN 0.787 nan 8.360 nan 0.000 0.397 76 D N 1.190 121.577 120.400 -0.022 0.000 2.451 76 D HA -0.012 4.629 4.640 0.001 0.000 0.254 76 D C 0.391 176.682 176.300 -0.016 0.000 1.204 76 D CA 0.283 54.270 54.000 -0.021 0.000 0.896 76 D CB 0.653 41.440 40.800 -0.022 0.000 1.136 76 D HN 0.118 nan 8.370 nan 0.000 0.499 77 V N 2.329 122.234 119.914 -0.015 0.000 3.644 77 V HA 0.001 4.122 4.120 0.001 0.000 0.267 77 V C 1.088 177.180 176.094 -0.004 0.000 1.277 77 V CA -0.011 62.285 62.300 -0.007 0.000 1.096 77 V CB -0.513 31.308 31.823 -0.004 0.000 0.828 77 V HN 0.619 nan 8.190 nan 0.000 0.446 78 E N -0.942 119.251 120.200 -0.011 0.000 4.129 78 E HA -0.207 4.143 4.350 0.001 0.000 0.354 78 E C 0.509 177.103 176.600 -0.011 0.000 0.673 78 E CA 0.833 57.227 56.400 -0.011 0.000 1.347 78 E CB -0.764 28.933 29.700 -0.005 0.000 1.722 78 E HN 0.659 nan 8.360 nan 0.000 0.410 83 A N 0.104 122.911 122.820 -0.023 0.000 2.014 83 A HA 0.148 4.469 4.320 0.001 0.000 0.218 83 A C 2.193 179.750 177.584 -0.044 0.000 1.163 83 A CA 2.315 54.335 52.037 -0.029 0.000 0.652 83 A CB -0.649 18.339 19.000 -0.020 0.000 0.808 83 A HN 0.613 nan 8.150 nan 0.000 0.449 84 S N -0.582 115.090 115.700 -0.046 0.000 2.368 84 S HA -0.127 4.344 4.470 0.001 0.000 0.225 84 S C 1.863 176.418 174.600 -0.075 0.000 1.030 84 S CA 1.503 59.669 58.200 -0.056 0.000 0.999 84 S CB -0.324 62.845 63.200 -0.053 0.000 0.844 84 S HN 0.468 nan 8.310 nan 0.000 0.459 85 L N 2.076 123.249 121.223 -0.083 0.000 2.027 85 L HA 0.062 4.403 4.340 0.001 0.000 0.206 85 L C 2.310 179.093 176.870 -0.146 0.000 1.074 85 L CA 1.763 56.530 54.840 -0.122 0.000 0.745 85 L CB -0.936 41.044 42.059 -0.131 0.000 0.898 85 L HN 0.198 nan 8.230 nan 0.000 0.433 86 R N -1.102 119.329 120.500 -0.115 0.000 2.113 86 R HA -0.176 4.164 4.340 0.001 0.000 0.244 86 R C 1.918 178.155 176.300 -0.105 0.000 1.142 86 R CA 2.334 58.370 56.100 -0.107 0.000 0.953 86 R CB -0.382 29.878 30.300 -0.067 0.000 0.860 86 R HN 0.331 nan 8.270 nan 0.000 0.438 87 V N 0.563 120.425 119.914 -0.087 0.000 2.788 87 V HA -0.026 4.094 4.120 0.001 0.000 0.251 87 V C 2.377 178.417 176.094 -0.090 0.000 1.068 87 V CA 1.363 63.618 62.300 -0.076 0.000 1.090 87 V CB -0.177 31.613 31.823 -0.056 0.000 0.710 87 V HN 0.553 nan 8.190 nan 0.000 0.467 88 A N 0.223 122.978 122.820 -0.109 0.000 1.902 88 A HA -0.151 4.169 4.320 0.001 0.000 0.217 88 A C 2.190 179.679 177.584 -0.159 0.000 1.181 88 A CA 1.641 53.606 52.037 -0.121 0.000 0.623 88 A CB -0.519 18.405 19.000 -0.128 0.000 0.818 88 A HN 0.489 nan 8.150 nan 0.000 0.443 89 L N -0.735 120.354 121.223 -0.224 0.000 2.127 89 L HA -0.216 4.125 4.340 0.001 0.000 0.211 89 L C 3.013 179.766 176.870 -0.196 0.000 1.089 89 L CA 0.925 55.568 54.840 -0.329 0.000 0.757 89 L CB -0.505 41.288 42.059 -0.444 0.000 0.899 89 L HN 0.452 nan 8.230 nan 0.000 0.434 90 A N -0.332 122.413 122.820 -0.125 0.000 2.024 90 A HA -0.165 4.155 4.320 0.001 0.000 0.220 90 A C 2.192 179.744 177.584 -0.052 0.000 1.164 90 A CA 1.270 53.265 52.037 -0.071 0.000 0.643 90 A CB -0.302 18.664 19.000 -0.057 0.000 0.806 90 A HN 0.270 nan 8.150 nan 0.000 0.451 91 R N -0.571 119.893 120.500 -0.060 0.000 2.276 91 R HA 0.145 4.485 4.340 0.001 0.000 0.196 91 R C 0.249 176.545 176.300 -0.005 0.000 0.961 91 R CA 0.023 56.105 56.100 -0.031 0.000 1.024 91 R CB -0.964 29.316 30.300 -0.032 0.000 0.940 91 R HN 0.342 nan 8.270 nan 0.000 0.480 92 V N 3.136 123.038 119.914 -0.021 0.000 2.585 92 V HA -0.064 4.057 4.120 0.001 0.000 0.296 92 V C 1.010 177.175 176.094 0.117 0.000 1.035 92 V CA -0.271 62.057 62.300 0.047 0.000 1.084 92 V CB 0.348 32.178 31.823 0.013 0.000 0.953 92 V HN 0.290 nan 8.190 nan 0.000 0.483 93 H N 7.804 126.917 119.070 0.071 0.000 3.001 93 H HA 0.038 4.595 4.556 0.001 0.000 0.334 93 H C -1.656 173.732 175.328 0.099 0.000 1.034 93 H CA -1.171 54.923 56.048 0.077 0.000 1.420 93 H CB 1.613 31.422 29.762 0.078 0.000 1.405 93 H HN 0.413 nan 8.280 nan 0.000 0.593 94 P HA -0.071 nan 4.420 nan 0.000 0.221 94 P C 0.903 178.286 177.300 0.139 0.000 1.145 94 P CA 1.312 64.415 63.100 0.004 0.000 0.795 94 P CB 0.161 31.797 31.700 -0.107 0.000 0.775 95 R N -0.965 119.752 120.500 0.361 0.000 2.317 95 R HA 0.313 4.654 4.340 0.001 0.000 0.208 95 R C 0.676 177.124 176.300 0.247 0.000 0.914 95 R CA -0.231 56.054 56.100 0.307 0.000 1.060 95 R CB 0.062 30.560 30.300 0.329 0.000 1.015 95 R HN 0.105 nan 8.270 nan 0.000 0.498 96 A N 1.003 123.992 122.820 0.281 0.000 2.401 96 A HA 0.120 4.441 4.320 0.001 0.000 0.259 96 A C 1.176 178.876 177.584 0.193 0.000 1.103 96 A CA -0.154 52.026 52.037 0.239 0.000 0.789 96 A CB 0.497 19.661 19.000 0.273 0.000 1.035 96 A HN 0.296 nan 8.150 nan 0.000 0.491 97 T N -0.387 114.297 114.554 0.216 0.000 3.107 97 T HA 0.497 4.848 4.350 0.001 0.000 0.249 97 T C 0.745 175.513 174.700 0.114 0.000 1.096 97 T CA 0.650 62.849 62.100 0.165 0.000 1.012 97 T CB -0.284 68.711 68.868 0.211 0.000 0.977 97 T HN 1.920 nan 8.240 nan 0.000 0.527 98 G N 1.175 110.034 108.800 0.099 0.000 2.321 98 G HA2 0.462 4.422 3.960 0.001 0.000 0.296 98 G HA3 0.462 4.422 3.960 0.001 0.000 0.296 98 G C -1.878 172.926 174.900 -0.160 0.000 1.287 98 G CA -0.613 44.310 45.100 -0.295 0.000 0.846 98 G HN 0.764 nan 8.290 nan 0.000 0.508 99 I N -1.834 118.543 120.570 -0.321 0.000 2.646 99 I HA 0.834 5.005 4.170 0.001 0.000 0.299 99 I C -0.637 175.482 176.117 0.003 0.000 1.036 99 I CA -1.383 59.885 61.300 -0.052 0.000 1.074 99 I CB 2.240 40.249 38.000 0.016 0.000 1.258 99 I HN 0.304 nan 8.210 nan 0.000 0.430 100 V N 5.712 125.798 119.914 0.286 0.000 2.432 100 V HA 0.340 4.460 4.120 0.001 0.000 0.275 100 V C 0.174 176.396 176.094 0.212 0.000 1.043 100 V CA -0.313 62.218 62.300 0.385 0.000 0.925 100 V CB 1.118 33.312 31.823 0.618 0.000 0.985 100 V HN 0.599 nan 8.190 nan 0.000 0.466 104 G N 0.032 108.741 108.800 -0.152 0.000 2.559 104 G HA2 -0.162 3.798 3.960 0.001 0.000 0.216 104 G HA3 -0.162 3.798 3.960 0.001 0.000 0.216 104 G C 0.528 175.352 174.900 -0.127 0.000 1.126 104 G CA 1.030 46.059 45.100 -0.119 0.000 0.778 104 G HN 0.811 nan 8.290 nan 0.000 0.543 105 D N -0.832 119.476 120.400 -0.153 0.000 2.525 105 D HA 0.086 4.726 4.640 0.001 0.000 0.229 105 D C 0.575 176.775 176.300 -0.166 0.000 1.202 105 D CA -0.261 53.646 54.000 -0.155 0.000 0.828 105 D CB -0.096 40.611 40.800 -0.154 0.000 1.008 105 D HN 0.261 nan 8.370 nan 0.000 0.493 106 Q N 0.745 120.448 119.800 -0.162 0.000 2.943 106 Q HA 0.239 4.580 4.340 0.001 0.000 0.327 106 Q C -2.133 173.795 176.000 -0.119 0.000 0.937 106 Q CA -1.533 54.181 55.803 -0.148 0.000 0.914 106 Q CB 1.864 30.512 28.738 -0.149 0.000 1.339 106 Q HN 0.084 nan 8.270 nan 0.000 0.417 107 P HA -0.054 nan 4.420 nan 0.000 0.245 107 P C 0.488 177.768 177.300 -0.034 0.000 1.212 107 P CA 0.664 63.693 63.100 -0.120 0.000 0.774 107 P CB 0.396 31.924 31.700 -0.286 0.000 0.999 108 Q N -0.365 119.409 119.800 -0.044 0.000 2.360 108 Q HA 0.104 4.445 4.340 0.001 0.000 0.202 108 Q C 0.569 176.593 176.000 0.039 0.000 0.915 108 Q CA -0.131 55.683 55.803 0.018 0.000 0.943 108 Q CB 0.473 29.210 28.738 -0.002 0.000 1.064 108 Q HN 0.140 nan 8.270 nan 0.000 0.511 109 V N 0.290 120.230 119.914 0.043 0.000 2.572 109 V HA 0.449 4.569 4.120 0.001 0.000 0.291 109 V C -0.122 176.029 176.094 0.096 0.000 1.039 109 V CA -0.369 61.985 62.300 0.089 0.000 1.055 109 V CB 0.718 32.612 31.823 0.119 0.000 0.969 109 V HN 0.183 nan 8.190 nan 0.000 0.482 110 A N 6.663 129.545 122.820 0.104 0.000 2.354 110 A HA 0.653 4.974 4.320 0.001 0.000 0.269 110 A C -1.257 176.375 177.584 0.080 0.000 1.109 110 A CA -1.292 50.797 52.037 0.085 0.000 0.800 110 A CB 0.424 19.471 19.000 0.078 0.000 1.045 110 A HN 0.818 nan 8.150 nan 0.000 0.489 111 P HA -0.161 nan 4.420 nan 0.000 0.218 111 P C 1.464 178.780 177.300 0.027 0.000 1.148 111 P CA 2.023 65.154 63.100 0.051 0.000 0.822 111 P CB 0.184 31.908 31.700 0.040 0.000 0.784 112 A N -1.114 121.721 122.820 0.026 0.000 1.969 112 A HA -0.126 4.194 4.320 0.001 0.000 0.218 112 A C 2.166 179.757 177.584 0.011 0.000 1.169 112 A CA 1.947 53.990 52.037 0.010 0.000 0.635 112 A CB -1.723 17.284 19.000 0.012 0.000 0.810 112 A HN 0.145 nan 8.150 nan 0.000 0.445 113 T N 0.376 114.953 114.554 0.038 0.000 2.867 113 T HA -0.024 4.326 4.350 0.001 0.000 0.268 113 T C 1.738 176.467 174.700 0.049 0.000 1.057 113 T CA 1.258 63.386 62.100 0.046 0.000 1.136 113 T CB -0.289 68.635 68.868 0.093 0.000 0.874 113 T HN 0.383 nan 8.240 nan 0.000 0.466 114 L N 0.283 121.541 121.223 0.058 0.000 2.109 114 L HA 0.009 4.349 4.340 0.001 0.000 0.207 114 L C 2.817 179.659 176.870 -0.046 0.000 1.086 114 L CA 1.190 56.063 54.840 0.055 0.000 0.760 114 L CB -0.389 41.724 42.059 0.090 0.000 0.910 114 L HN 0.133 nan 8.230 nan 0.000 0.437 115 R N -0.303 120.157 120.500 -0.066 0.000 2.115 115 R HA -0.098 4.243 4.340 0.001 0.000 0.230 115 R C 2.402 178.652 176.300 -0.083 0.000 1.111 115 R CA 0.962 57.002 56.100 -0.099 0.000 0.976 115 R CB -0.169 30.085 30.300 -0.077 0.000 0.870 115 R HN 0.328 nan 8.270 nan 0.000 0.445 116 R N 0.347 120.813 120.500 -0.056 0.000 2.062 116 R HA -0.029 4.312 4.340 0.001 0.000 0.229 116 R C 2.302 178.555 176.300 -0.078 0.000 1.128 116 R CA 1.148 57.210 56.100 -0.062 0.000 0.960 116 R CB -0.286 29.986 30.300 -0.047 0.000 0.855 116 R HN 0.187 nan 8.270 nan 0.000 0.432 117 I N 0.752 121.295 120.570 -0.045 0.000 2.394 117 I HA -0.223 3.947 4.170 0.001 0.000 0.251 117 I C 1.911 177.968 176.117 -0.099 0.000 1.136 117 I CA 1.160 62.437 61.300 -0.039 0.000 1.425 117 I CB 0.121 38.166 38.000 0.074 0.000 1.079 117 I HN 0.161 nan 8.210 nan 0.000 0.425 118 I N 0.712 121.236 120.570 -0.078 0.000 2.286 118 I HA -0.316 3.854 4.170 0.001 0.000 0.248 118 I C 2.124 178.123 176.117 -0.197 0.000 1.115 118 I CA 1.735 62.962 61.300 -0.121 0.000 1.392 118 I CB -0.396 37.504 38.000 -0.166 0.000 1.065 118 I HN 0.350 nan 8.210 nan 0.000 0.418 119 D N 0.502 120.801 120.400 -0.168 0.000 2.077 119 D HA -0.153 4.487 4.640 0.001 0.000 0.196 119 D C 2.015 178.189 176.300 -0.209 0.000 0.986 119 D CA 2.057 55.960 54.000 -0.161 0.000 0.829 119 D CB 0.060 40.789 40.800 -0.117 0.000 0.983 119 D HN 0.207 nan 8.370 nan 0.000 0.453 120 V N -1.987 117.796 119.914 -0.218 0.000 3.307 120 V HA 0.383 4.504 4.120 0.001 0.000 0.253 120 V C 2.223 178.101 176.094 -0.360 0.000 1.149 120 V CA 1.013 63.175 62.300 -0.231 0.000 1.112 120 V CB -0.561 31.166 31.823 -0.160 0.000 0.777 120 V HN 0.197 nan 8.190 nan 0.000 0.464 121 G N 1.534 110.031 108.800 -0.505 0.000 2.513 121 G HA2 -0.189 3.772 3.960 0.001 0.000 0.219 121 G HA3 -0.189 3.772 3.960 0.001 0.000 0.219 121 G C -0.062 173.943 174.900 -1.491 0.000 1.160 121 G CA 1.479 46.016 45.100 -0.937 0.000 0.767 121 G HN 0.604 nan 8.290 nan 0.000 0.571 122 P HA 0.042 nan 4.420 nan 0.000 0.226 122 P C 1.309 178.447 177.300 -0.270 0.000 1.146 122 P CA 1.440 64.094 63.100 -0.742 0.000 0.773 122 P CB -0.002 31.436 31.700 -0.436 0.000 0.772 123 A N -1.078 121.579 122.820 -0.271 0.000 2.379 123 A HA 0.252 4.573 4.320 0.001 0.000 0.236 123 A C 0.840 178.376 177.584 -0.080 0.000 1.272 123 A CA 0.404 52.364 52.037 -0.127 0.000 0.886 123 A CB -0.765 18.163 19.000 -0.120 0.000 0.962 123 A HN 0.263 nan 8.150 nan 0.000 0.504 124 T N -4.882 109.629 114.554 -0.072 0.000 2.916 124 T HA 0.492 4.843 4.350 0.001 0.000 0.292 124 T C 0.469 175.283 174.700 0.190 0.000 1.064 124 T CA -0.168 61.947 62.100 0.025 0.000 1.011 124 T CB 1.870 70.731 68.868 -0.012 0.000 1.152 124 T HN 0.164 nan 8.240 nan 0.000 0.510 125 E N 0.424 120.715 120.200 0.151 0.000 2.086 125 E HA 0.231 4.581 4.350 0.001 0.000 0.190 125 E C 0.293 176.984 176.600 0.153 0.000 0.975 125 E CA 0.570 57.069 56.400 0.167 0.000 0.813 125 E CB 0.211 29.987 29.700 0.126 0.000 0.768 125 E HN 0.668 nan 8.360 nan 0.000 0.457 129 C N 1.914 121.276 119.300 0.104 0.000 2.330 129 C HA 0.850 5.311 4.460 0.001 0.000 0.344 129 C C 0.282 175.189 174.990 -0.138 0.000 1.273 129 C CA -0.091 58.863 59.018 -0.107 0.000 1.879 129 C CB 0.637 28.231 27.740 -0.244 0.000 2.376 129 C HN 0.988 nan 8.230 nan 0.000 0.534 130 R N 2.578 122.946 120.500 -0.219 0.000 2.233 130 R HA 0.450 4.790 4.340 0.001 0.000 0.334 130 R C -1.196 175.000 176.300 -0.174 0.000 1.037 130 R CA 0.029 56.065 56.100 -0.107 0.000 0.920 130 R CB -0.383 29.877 30.300 -0.066 0.000 1.137 130 R HN 0.678 nan 8.270 nan 0.000 0.492 131 Y N 1.613 121.959 120.300 0.078 0.000 2.418 131 Y HA 0.383 4.934 4.550 0.001 0.000 0.327 131 Y C 1.656 177.593 175.900 0.062 0.000 1.309 131 Y CA -0.078 58.064 58.100 0.070 0.000 1.423 131 Y CB 0.872 39.381 38.460 0.083 0.000 1.423 131 Y HN 0.650 nan 8.280 nan 0.000 0.532 132 A N 0.196 123.159 122.820 0.238 0.000 1.972 132 A HA -0.158 4.163 4.320 0.001 0.000 0.219 132 A C 1.017 178.679 177.584 0.129 0.000 1.169 132 A CA 1.935 54.056 52.037 0.139 0.000 0.635 132 A CB -0.721 18.345 19.000 0.109 0.000 0.810 132 A HN 0.769 nan 8.150 nan 0.000 0.446 133 D N -2.158 118.335 120.400 0.156 0.000 2.643 133 D HA 0.431 5.072 4.640 0.001 0.000 0.244 133 D C 0.676 177.077 176.300 0.169 0.000 1.257 133 D CA 0.545 54.622 54.000 0.128 0.000 0.831 133 D CB -0.435 40.418 40.800 0.090 0.000 1.043 133 D HN 0.786 nan 8.370 nan 0.000 0.488 134 G N -0.726 108.198 108.800 0.206 0.000 2.409 134 G HA2 -0.060 3.900 3.960 0.001 0.000 0.421 134 G HA3 -0.060 3.900 3.960 0.001 0.000 0.421 134 G C -1.141 173.952 174.900 0.323 0.000 1.259 134 G CA -0.498 44.747 45.100 0.240 0.000 1.011 134 G HN 0.211 nan 8.290 nan 0.000 0.497 135 V N 1.181 121.304 119.914 0.349 0.000 2.546 135 V HA 0.725 4.846 4.120 0.001 0.000 0.284 135 V C 1.205 177.662 176.094 0.606 0.000 1.050 135 V CA 1.104 63.625 62.300 0.369 0.000 0.981 135 V CB 0.728 32.641 31.823 0.149 0.000 0.990 135 V HN 1.974 nan 8.190 nan 0.000 0.474 136 G N 2.227 111.419 108.800 0.654 0.000 2.645 136 G HA2 0.545 4.506 3.960 0.001 0.000 0.292 136 G HA3 0.545 4.506 3.960 0.001 0.000 0.292 136 G C -1.469 173.729 174.900 0.496 0.000 1.415 136 G CA -0.854 44.635 45.100 0.647 0.000 0.785 136 G HN 0.650 nan 8.290 nan 0.000 0.483 137 H N 0.842 119.942 119.070 0.050 0.000 2.745 137 H HA 0.348 4.904 4.556 0.001 0.000 0.373 137 H C -1.629 173.780 175.328 0.136 0.000 1.226 137 H CA -0.208 55.696 56.048 -0.240 0.000 1.435 137 H CB 0.748 30.301 29.762 -0.349 0.000 1.461 137 H HN 0.266 nan 8.280 nan 0.000 0.616 138 P HA 0.036 nan 4.420 nan 0.000 0.275 138 P C -0.957 176.440 177.300 0.163 0.000 1.228 138 P CA 0.100 63.292 63.100 0.153 0.000 0.786 138 P CB 0.654 32.487 31.700 0.222 0.000 0.927 139 F N 0.829 120.809 119.950 0.049 0.000 2.432 139 F HA 0.394 4.922 4.527 0.001 0.000 0.329 139 F C 0.543 176.314 175.800 -0.047 0.000 1.076 139 F CA -1.451 56.463 58.000 -0.143 0.000 1.018 139 F CB 0.748 39.550 39.000 -0.330 0.000 1.201 139 F HN 0.382 nan 8.300 nan 0.000 0.489 140 W N 3.984 125.180 121.300 -0.174 0.000 2.529 140 W HA 0.587 5.248 4.660 0.001 0.000 0.321 140 W C -2.364 173.879 176.519 -0.460 0.000 1.047 140 W CA -1.092 56.165 57.345 -0.146 0.000 1.216 140 W CB 1.443 30.863 29.460 -0.067 0.000 1.357 140 W HN 0.327 nan 8.180 nan 0.000 0.489 141 F N 3.924 123.412 119.950 -0.770 0.000 2.518 141 F HA 0.211 4.738 4.527 0.001 0.000 0.323 141 F C 0.784 175.995 175.800 -0.982 0.000 1.129 141 F CA -0.695 56.926 58.000 -0.632 0.000 0.920 141 F CB 1.899 40.775 39.000 -0.206 0.000 1.160 141 F HN 0.193 nan 8.300 nan 0.000 0.440 142 S N 2.268 117.734 115.700 -0.391 0.000 2.593 142 S HA 0.148 4.619 4.470 0.001 0.000 0.269 142 S C 1.587 175.934 174.600 -0.421 0.000 1.334 142 S CA -0.431 57.653 58.200 -0.194 0.000 1.015 142 S CB 0.827 64.094 63.200 0.111 0.000 0.912 142 S HN 0.839 nan 8.310 nan 0.000 0.541 143 R N 0.975 121.068 120.500 -0.678 0.000 2.152 143 R HA -0.092 4.248 4.340 0.001 0.000 0.232 143 R C 2.019 177.917 176.300 -0.670 0.000 1.117 143 R CA 2.002 57.296 56.100 -1.342 0.000 0.981 143 R CB -0.940 28.860 30.300 -0.832 0.000 0.870 143 R HN 0.878 nan 8.270 nan 0.000 0.451 144 T N -2.778 111.605 114.554 -0.285 0.000 3.051 144 T HA -0.010 4.340 4.350 0.001 0.000 0.269 144 T C 1.405 176.091 174.700 -0.023 0.000 1.127 144 T CA 1.004 63.044 62.100 -0.101 0.000 1.107 144 T CB 0.185 69.042 68.868 -0.018 0.000 0.898 144 T HN 0.070 nan 8.240 nan 0.000 0.517 145 V N -0.095 119.802 119.914 -0.028 0.000 3.621 145 V HA 0.272 4.393 4.120 0.001 0.000 0.285 145 V C 1.705 177.884 176.094 0.142 0.000 1.346 145 V CA -0.256 62.072 62.300 0.046 0.000 1.104 145 V CB -0.867 30.960 31.823 0.007 0.000 0.913 145 V HN 0.269 nan 8.190 nan 0.000 0.432 146 F N 2.454 122.364 119.950 -0.067 0.000 2.134 146 F HA -0.032 4.495 4.527 0.001 0.000 0.299 146 F C 2.393 178.149 175.800 -0.073 0.000 1.097 146 F CA 1.357 59.303 58.000 -0.089 0.000 1.264 146 F CB -1.392 37.571 39.000 -0.061 0.000 1.001 146 F HN 0.282 nan 8.300 nan 0.000 0.479 147 G N -0.801 108.097 108.800 0.162 0.000 2.421 147 G HA2 -0.288 3.673 3.960 0.001 0.000 0.216 147 G HA3 -0.288 3.673 3.960 0.001 0.000 0.216 147 G C 1.634 176.563 174.900 0.049 0.000 1.171 147 G CA 0.863 46.012 45.100 0.082 0.000 0.775 147 G HN 0.384 nan 8.290 nan 0.000 0.543 148 E N -0.068 120.164 120.200 0.053 0.000 2.051 148 E HA -0.058 4.292 4.350 0.001 0.000 0.192 148 E C 2.548 179.136 176.600 -0.020 0.000 0.991 148 E CA 0.608 57.029 56.400 0.035 0.000 0.799 148 E CB -0.220 29.515 29.700 0.059 0.000 0.748 148 E HN 0.438 nan 8.360 nan 0.000 0.449 149 L N 0.113 121.290 121.223 -0.077 0.000 2.127 149 L HA -0.174 4.167 4.340 0.001 0.000 0.211 149 L C 2.416 179.217 176.870 -0.114 0.000 1.089 149 L CA 1.004 55.743 54.840 -0.168 0.000 0.757 149 L CB -0.337 41.544 42.059 -0.296 0.000 0.899 149 L HN 0.219 nan 8.230 nan 0.000 0.434 150 A N -0.386 122.392 122.820 -0.070 0.000 2.167 150 A HA -0.047 4.274 4.320 0.001 0.000 0.214 150 A C 2.164 179.739 177.584 -0.016 0.000 1.151 150 A CA 0.637 52.642 52.037 -0.054 0.000 0.735 150 A CB -0.235 18.740 19.000 -0.041 0.000 0.802 150 A HN 0.335 nan 8.150 nan 0.000 0.467 151 R N -0.740 119.764 120.500 0.006 0.000 2.362 151 R HA 0.312 4.653 4.340 0.001 0.000 0.227 151 R C -0.401 175.958 176.300 0.099 0.000 0.905 151 R CA -0.308 55.819 56.100 0.045 0.000 1.067 151 R CB -0.011 30.320 30.300 0.052 0.000 1.078 151 R HN 0.383 nan 8.270 nan 0.000 0.516 152 L N 1.911 123.164 121.223 0.049 0.000 2.485 152 L HA 0.047 4.388 4.340 0.001 0.000 0.275 152 L C 0.096 177.024 176.870 0.096 0.000 1.207 152 L CA 0.388 55.252 54.840 0.039 0.000 0.855 152 L CB 0.068 42.110 42.059 -0.028 0.000 1.114 152 L HN 0.314 nan 8.230 nan 0.000 0.485 153 H N 0.433 119.504 119.070 0.002 0.000 3.046 153 H HA 0.607 5.164 4.556 0.001 0.000 0.361 153 H C 0.325 175.660 175.328 0.012 0.000 1.235 153 H CA -0.338 55.711 56.048 0.002 0.000 1.146 153 H CB 1.042 30.804 29.762 0.001 0.000 1.859 153 H HN 0.643 nan 8.280 nan 0.000 0.548 154 G N 1.701 110.516 108.800 0.025 0.000 2.702 154 G HA2 -0.492 3.468 3.960 0.001 0.000 0.342 154 G HA3 -0.492 3.468 3.960 0.001 0.000 0.342 154 G C 0.657 175.510 174.900 -0.078 0.000 1.258 154 G CA 1.382 46.476 45.100 -0.009 0.000 0.990 154 G HN 0.735 nan 8.290 nan 0.000 0.548 155 D N 0.976 121.314 120.400 -0.102 0.000 2.333 155 D HA 0.164 4.805 4.640 0.001 0.000 0.208 155 D C 1.237 177.486 176.300 -0.085 0.000 0.984 155 D CA 0.560 54.523 54.000 -0.061 0.000 0.873 155 D CB 0.123 40.910 40.800 -0.022 0.000 0.935 155 D HN 0.391 nan 8.370 nan 0.000 0.521 156 K N 0.730 120.991 120.400 -0.232 0.000 2.111 156 K HA 0.387 4.708 4.320 0.001 0.000 0.249 156 K C 0.449 176.964 176.600 -0.142 0.000 1.157 156 K CA -0.431 55.737 56.287 -0.199 0.000 1.048 156 K CB 0.967 33.279 32.500 -0.312 0.000 1.498 156 K HN 0.013 nan 8.250 nan 0.000 0.344 157 G N -0.168 108.621 108.800 -0.018 0.000 2.990 157 G HA2 0.155 4.116 3.960 0.001 0.000 0.208 157 G HA3 0.155 4.116 3.960 0.001 0.000 0.208 157 G C 0.927 175.880 174.900 0.089 0.000 1.334 157 G CA -0.689 44.431 45.100 0.032 0.000 1.024 157 G HN 0.159 nan 8.290 nan 0.000 0.574 158 V N -0.110 119.894 119.914 0.151 0.000 2.358 158 V HA -0.104 4.017 4.120 0.001 0.000 0.246 158 V C 2.164 178.452 176.094 0.323 0.000 1.047 158 V CA 1.634 64.058 62.300 0.205 0.000 1.035 158 V CB -0.737 31.261 31.823 0.292 0.000 0.658 158 V HN 0.683 nan 8.190 nan 0.000 0.452 159 W N 1.510 122.943 121.300 0.222 0.000 2.317 159 W HA -0.274 4.387 4.660 0.001 0.000 0.318 159 W C 2.531 179.191 176.519 0.235 0.000 1.227 159 W CA 2.427 59.930 57.345 0.263 0.000 1.269 159 W CB -0.138 29.454 29.460 0.220 0.000 1.155 159 W HN 0.219 nan 8.180 nan 0.000 0.484 160 K N 0.502 121.019 120.400 0.194 0.000 2.097 160 K HA -0.251 4.070 4.320 0.001 0.000 0.206 160 K C 2.205 178.820 176.600 0.026 0.000 1.049 160 K CA 1.590 57.909 56.287 0.054 0.000 0.933 160 K CB -0.552 31.992 32.500 0.073 0.000 0.717 160 K HN 0.192 nan 8.250 nan 0.000 0.442 161 L N 1.157 122.403 121.223 0.039 0.000 2.056 161 L HA -0.123 4.218 4.340 0.001 0.000 0.207 161 L C 2.057 178.902 176.870 -0.042 0.000 1.078 161 L CA 1.534 56.388 54.840 0.024 0.000 0.749 161 L CB -0.400 41.672 42.059 0.022 0.000 0.901 161 L HN 0.142 nan 8.230 nan 0.000 0.433 162 V N -3.552 116.269 119.914 -0.156 0.000 3.305 162 V HA -0.140 3.980 4.120 0.001 0.000 0.269 162 V C 1.648 177.428 176.094 -0.524 0.000 1.157 162 V CA 1.551 63.605 62.300 -0.409 0.000 1.157 162 V CB -1.418 29.916 31.823 -0.815 0.000 0.772 162 V HN 0.601 nan 8.190 nan 0.000 0.498 163 H N 0.061 118.938 119.070 -0.322 0.000 2.586 163 H HA 0.401 4.958 4.556 0.001 0.000 0.273 163 H C 1.462 176.707 175.328 -0.138 0.000 0.997 163 H CA 0.610 56.495 56.048 -0.272 0.000 1.177 163 H CB 0.471 30.026 29.762 -0.345 0.000 1.471 163 H HN 0.523 nan 8.280 nan 0.000 0.538 164 S N 0.086 115.786 115.700 0.001 0.000 2.548 164 S HA 0.164 4.635 4.470 0.001 0.000 0.277 164 S C 1.696 176.307 174.600 0.019 0.000 1.315 164 S CA -0.174 58.045 58.200 0.032 0.000 1.050 164 S CB 1.035 64.285 63.200 0.083 0.000 0.918 164 S HN 0.483 nan 8.310 nan 0.000 0.497 165 G N 3.972 112.774 108.800 0.003 0.000 2.848 165 G HA2 -0.025 3.935 3.960 0.001 0.000 0.208 165 G HA3 -0.025 3.935 3.960 0.001 0.000 0.208 165 G C 1.447 176.327 174.900 -0.032 0.000 1.152 165 G CA -0.224 44.868 45.100 -0.013 0.000 0.789 165 G HN 0.632 nan 8.290 nan 0.000 0.531 166 R N 0.135 120.606 120.500 -0.047 0.000 2.148 166 R HA 0.046 4.387 4.340 0.001 0.000 0.223 166 R C 0.192 176.291 176.300 -0.336 0.000 1.088 166 R CA 0.555 56.549 56.100 -0.176 0.000 0.985 166 R CB -0.158 30.018 30.300 -0.206 0.000 0.880 166 R HN 0.435 nan 8.270 nan 0.000 0.451 167 H N 0.183 119.244 119.070 -0.015 0.000 2.573 167 H HA 0.270 4.827 4.556 0.001 0.000 0.351 167 H C -2.094 173.216 175.328 -0.030 0.000 1.163 167 H CA -2.265 53.775 56.048 -0.013 0.000 1.205 167 H CB 1.744 31.506 29.762 -0.001 0.000 1.605 167 H HN -0.114 nan 8.280 nan 0.000 0.525 168 P HA 0.043 nan 4.420 nan 0.000 0.268 168 P C -0.200 177.107 177.300 0.012 0.000 1.485 168 P CA -0.197 62.923 63.100 0.032 0.000 1.102 168 P CB -0.107 31.608 31.700 0.024 0.000 1.501 169 V N 5.642 125.538 119.914 -0.030 0.000 2.408 169 V HA 0.190 4.311 4.120 0.001 0.000 0.267 169 V C 0.990 177.023 176.094 -0.103 0.000 1.047 169 V CA -0.303 61.939 62.300 -0.097 0.000 0.937 169 V CB 0.280 31.998 31.823 -0.176 0.000 0.999 169 V HN 0.374 nan 8.190 nan 0.000 0.472 170 R N 3.574 124.018 120.500 -0.093 0.000 2.500 170 R HA 0.591 4.932 4.340 0.001 0.000 0.277 170 R C -0.162 176.075 176.300 -0.105 0.000 1.026 170 R CA -0.558 55.491 56.100 -0.085 0.000 1.058 170 R CB 1.124 31.384 30.300 -0.067 0.000 1.078 170 R HN 0.699 nan 8.270 nan 0.000 0.509 171 E N 1.104 121.248 120.200 -0.093 0.000 2.199 171 E HA 0.323 4.674 4.350 0.001 0.000 0.269 171 E C -0.850 175.697 176.600 -0.088 0.000 0.899 171 E CA -0.998 55.345 56.400 -0.096 0.000 0.772 171 E CB 2.156 31.802 29.700 -0.090 0.000 1.155 171 E HN 0.067 nan 8.360 nan 0.000 0.408 172 L N 2.417 123.583 121.223 -0.095 0.000 2.280 172 L HA 0.462 4.803 4.340 0.001 0.000 0.287 172 L C -0.680 176.108 176.870 -0.136 0.000 1.023 172 L CA -0.313 54.466 54.840 -0.101 0.000 0.819 172 L CB 1.058 43.063 42.059 -0.090 0.000 1.212 172 L HN 0.635 nan 8.230 nan 0.000 0.420 173 A N 5.519 128.273 122.820 -0.111 0.000 2.444 173 A HA 0.562 4.883 4.320 0.001 0.000 0.273 173 A C -0.541 176.962 177.584 -0.136 0.000 1.136 173 A CA -0.211 51.757 52.037 -0.116 0.000 0.799 173 A CB -0.147 18.813 19.000 -0.068 0.000 1.081 173 A HN 0.544 nan 8.150 nan 0.000 0.509 174 V N 3.782 123.568 119.914 -0.214 0.000 2.680 174 V HA 0.257 4.378 4.120 0.001 0.000 0.309 174 V C -0.164 175.911 176.094 -0.031 0.000 1.052 174 V CA -1.019 61.176 62.300 -0.175 0.000 0.908 174 V CB 1.932 33.537 31.823 -0.365 0.000 1.001 174 V HN 0.893 nan 8.190 nan 0.000 0.431 175 D N 2.521 122.950 120.400 0.047 0.000 2.372 175 D HA 0.508 5.149 4.640 0.001 0.000 0.243 175 D C 0.632 177.045 176.300 0.187 0.000 1.121 175 D CA 1.622 55.679 54.000 0.096 0.000 0.898 175 D CB 1.666 42.505 40.800 0.065 0.000 1.202 175 D HN 1.012 nan 8.370 nan 0.000 0.428 176 G N 0.606 109.509 108.800 0.171 0.000 2.472 176 G HA2 -0.157 3.803 3.960 0.001 0.000 0.205 176 G HA3 -0.157 3.803 3.960 0.001 0.000 0.205 176 G C -0.692 174.321 174.900 0.188 0.000 1.270 176 G CA -0.427 44.770 45.100 0.161 0.000 0.974 176 G HN 0.673 nan 8.290 nan 0.000 0.542 177 C N -0.724 118.606 119.300 0.049 0.000 2.562 177 C HA 0.703 5.164 4.460 0.001 0.000 0.332 177 C C 1.040 175.766 174.990 -0.441 0.000 1.201 177 C CA -0.511 58.470 59.018 -0.061 0.000 1.803 177 C CB 1.258 28.973 27.740 -0.043 0.000 2.328 177 C HN 0.890 nan 8.230 nan 0.000 0.500 178 V N 3.953 123.617 119.914 -0.416 0.000 2.584 178 V HA 0.036 4.156 4.120 0.001 0.000 0.303 178 V C -1.835 174.019 176.094 -0.401 0.000 1.035 178 V CA -0.154 61.803 62.300 -0.571 0.000 1.172 178 V CB -0.331 31.428 31.823 -0.106 0.000 0.896 178 V HN 0.774 nan 8.190 nan 0.000 0.486 179 P HA -0.014 nan 4.420 nan 0.000 0.263 179 P C -0.207 177.000 177.300 -0.155 0.000 1.168 179 P CA 0.226 63.189 63.100 -0.228 0.000 0.759 179 P CB 0.250 31.852 31.700 -0.164 0.000 0.782 180 L N 3.132 124.280 121.223 -0.125 0.000 2.418 180 L HA 0.134 4.475 4.340 0.001 0.000 0.274 180 L C 0.837 177.640 176.870 -0.112 0.000 1.135 180 L CA -0.038 54.742 54.840 -0.101 0.000 0.870 180 L CB -0.120 41.893 42.059 -0.076 0.000 1.154 180 L HN 0.303 nan 8.230 nan 0.000 0.462 181 D N 2.073 122.405 120.400 -0.113 0.000 2.341 181 D HA 0.271 4.912 4.640 0.001 0.000 0.245 181 D C -0.392 175.843 176.300 -0.108 0.000 1.106 181 D CA 0.030 53.953 54.000 -0.128 0.000 0.905 181 D CB 1.761 42.477 40.800 -0.139 0.000 1.202 181 D HN 0.112 nan 8.370 nan 0.000 0.426 182 V N 3.268 123.111 119.914 -0.119 0.000 2.271 182 V HA 0.159 4.280 4.120 0.001 0.000 0.259 182 V C -0.279 175.726 176.094 -0.148 0.000 1.030 182 V CA -0.435 61.804 62.300 -0.103 0.000 0.957 182 V CB 0.911 32.682 31.823 -0.086 0.000 1.186 182 V HN 0.427 nan 8.190 nan 0.000 0.471 183 D N 0.674 120.987 120.400 -0.145 0.000 2.323 183 D HA 0.054 4.694 4.640 0.001 0.000 0.218 183 D C 1.402 177.572 176.300 -0.217 0.000 0.973 183 D CA 0.863 54.757 54.000 -0.176 0.000 0.890 183 D CB 0.259 40.976 40.800 -0.139 0.000 1.011 183 D HN 0.614 nan 8.370 nan 0.000 0.499 184 T N -3.566 110.894 114.554 -0.156 0.000 2.936 184 T HA 0.261 4.612 4.350 0.001 0.000 0.282 184 T C 0.712 175.346 174.700 -0.110 0.000 1.003 184 T CA -0.823 61.190 62.100 -0.145 0.000 1.005 184 T CB 1.137 69.989 68.868 -0.026 0.000 1.097 184 T HN 0.079 nan 8.240 nan 0.000 0.532 185 W N 0.306 121.625 121.300 0.031 0.000 2.374 185 W HA -0.028 4.632 4.660 0.001 0.000 0.288 185 W C 1.944 178.521 176.519 0.097 0.000 1.218 185 W CA 0.541 57.932 57.345 0.076 0.000 1.245 185 W CB -0.095 29.396 29.460 0.052 0.000 1.126 185 W HN 0.751 nan 8.180 nan 0.000 0.545 186 D N 0.029 120.591 120.400 0.270 0.000 2.178 186 D HA -0.164 4.477 4.640 0.001 0.000 0.202 186 D C 1.321 177.692 176.300 0.117 0.000 0.974 186 D CA 1.303 55.400 54.000 0.161 0.000 0.841 186 D CB -0.432 40.428 40.800 0.101 0.000 0.953 186 D HN 0.213 nan 8.370 nan 0.000 0.478 187 D N 0.054 120.512 120.400 0.097 0.000 2.144 187 D HA -0.151 4.489 4.640 0.001 0.000 0.200 187 D C 1.891 178.256 176.300 0.109 0.000 0.978 187 D CA 0.600 54.634 54.000 0.057 0.000 0.833 187 D CB -0.327 40.474 40.800 0.002 0.000 0.961 187 D HN 0.257 nan 8.370 nan 0.000 0.470 188 Y N 1.813 122.136 120.300 0.038 0.000 2.200 188 Y HA -0.109 4.442 4.550 0.002 0.000 0.290 188 Y C 2.436 178.404 175.900 0.113 0.000 1.137 188 Y CA 1.436 59.582 58.100 0.077 0.000 1.163 188 Y CB -0.193 38.364 38.460 0.161 0.000 0.988 188 Y HN -0.211 nan 8.280 nan 0.000 0.518 189 R N 0.257 120.811 120.500 0.090 0.000 2.083 189 R HA -0.234 4.107 4.340 0.001 0.000 0.237 189 R C 2.570 178.837 176.300 -0.056 0.000 1.137 189 R CA 1.959 58.045 56.100 -0.023 0.000 0.951 189 R CB -0.385 29.953 30.300 0.064 0.000 0.851 189 R HN 0.316 nan 8.270 nan 0.000 0.434 190 R N 0.210 120.704 120.500 -0.010 0.000 2.091 190 R HA -0.170 4.171 4.340 0.001 0.000 0.238 190 R C 2.332 178.613 176.300 -0.031 0.000 1.136 190 R CA 1.636 57.727 56.100 -0.015 0.000 0.959 190 R CB -0.360 29.940 30.300 -0.001 0.000 0.856 190 R HN 0.281 nan 8.270 nan 0.000 0.437 191 L N 0.872 122.068 121.223 -0.046 0.000 2.046 191 L HA -0.121 4.220 4.340 0.001 0.000 0.208 191 L C 1.888 178.754 176.870 -0.007 0.000 1.077 191 L CA 1.651 56.469 54.840 -0.036 0.000 0.747 191 L CB -0.238 41.790 42.059 -0.052 0.000 0.896 191 L HN 0.227 nan 8.230 nan 0.000 0.432 192 L N -0.944 120.203 121.223 -0.126 0.000 2.201 192 L HA -0.124 4.216 4.340 0.001 0.000 0.212 192 L C 2.079 178.914 176.870 -0.058 0.000 1.105 192 L CA 0.809 55.581 54.840 -0.113 0.000 0.775 192 L CB -0.454 41.443 42.059 -0.270 0.000 0.913 192 L HN 0.274 nan 8.230 nan 0.000 0.440 193 E N -0.256 119.914 120.200 -0.049 0.000 2.502 193 E HA 0.031 4.382 4.350 0.001 0.000 0.194 193 E C 0.165 176.759 176.600 -0.010 0.000 1.062 193 E CA -0.045 56.338 56.400 -0.028 0.000 0.867 193 E CB 0.337 30.023 29.700 -0.024 0.000 0.888 193 E HN 0.208 nan 8.360 nan 0.000 0.510 194 S N -0.433 115.271 115.700 0.006 0.000 2.525 194 S HA 0.383 4.854 4.470 0.001 0.000 0.290 194 S C -0.349 174.267 174.600 0.026 0.000 1.152 194 S CA -0.752 57.460 58.200 0.020 0.000 1.072 194 S CB 1.689 64.908 63.200 0.032 0.000 1.027 194 S HN 0.086 nan 8.310 nan 0.000 0.500 195 V N 0.000 119.925 119.914 0.019 0.000 2.409 195 V HA 0.000 4.121 4.120 0.001 0.000 0.244 195 V CA 0.000 62.307 62.300 0.012 0.000 1.235 195 V CB 0.000 31.838 31.823 0.026 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556