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 3m3i_1_C DATA FIRST_RESID 8 DATA SEQUENCE PPQNTAEFWI KRLQLVPHPE GGYYSEVVRS AHKVDNEEGN RRHAYTTIYF DATA SEQUENCE LCTPESPSHL HRLCSDETWM YHAGDPLQLH VILKDPQDED RXXXXXXXXX DATA SEQUENCE XXXXXXXXXR PKYQVYRRVL VGARVERGEL LQYTVPGGAI FGSSVAADGA DATA SEQUENCE DGQAGYSLVS CIVSPGFDYR DFEIFTQAQL MELYPQHEAV IKQMAYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.358 177.300 0.097 0.000 1.155 8 P CA 0.000 63.113 63.100 0.021 0.000 0.800 8 P CB 0.000 31.700 31.700 0.000 0.000 0.726 9 P HA 0.261 nan 4.420 nan 0.000 0.278 9 P C -0.783 176.298 177.300 -0.365 0.000 1.266 9 P CA -0.670 62.377 63.100 -0.088 0.000 0.807 9 P CB 0.672 32.315 31.700 -0.095 0.000 1.094 10 Q N 0.650 120.080 119.800 -0.617 0.000 2.310 10 Q HA 0.019 4.349 4.340 -0.017 0.000 0.315 10 Q C -0.002 175.500 176.000 -0.830 0.000 1.081 10 Q CA -0.062 55.010 55.803 -1.219 0.000 0.981 10 Q CB -0.515 27.795 28.738 -0.714 0.000 1.184 10 Q HN 0.297 nan 8.270 nan 0.000 0.389 11 N N -0.460 117.629 118.700 -1.018 0.000 2.776 11 N HA -0.145 4.585 4.740 -0.017 0.000 0.249 11 N C -0.994 174.525 175.510 0.015 0.000 1.111 11 N CA 1.546 54.458 53.050 -0.231 0.000 0.711 11 N CB -1.517 36.983 38.487 0.021 0.000 1.065 11 N HN 0.950 nan 8.380 nan 0.000 0.556 12 T N -4.591 109.835 114.554 -0.213 0.000 2.918 12 T HA 0.798 5.138 4.350 -0.017 0.000 0.286 12 T C 1.503 176.047 174.700 -0.259 0.000 1.026 12 T CA -0.083 61.972 62.100 -0.075 0.000 1.031 12 T CB 2.267 71.100 68.868 -0.059 0.000 1.046 12 T HN 0.112 nan 8.240 nan 0.000 0.479 13 A N 1.444 124.106 122.820 -0.263 0.000 1.869 13 A HA -0.156 4.154 4.320 -0.017 0.000 0.218 13 A C 2.221 179.681 177.584 -0.206 0.000 1.203 13 A CA 1.750 53.592 52.037 -0.325 0.000 0.638 13 A CB -1.038 17.878 19.000 -0.140 0.000 0.831 13 A HN 0.897 nan 8.150 nan 0.000 0.450 14 E N -1.287 118.827 120.200 -0.142 0.000 2.204 14 E HA -0.151 4.189 4.350 -0.017 0.000 0.195 14 E C 1.684 178.199 176.600 -0.142 0.000 0.990 14 E CA 0.849 57.169 56.400 -0.133 0.000 0.821 14 E CB -0.431 29.214 29.700 -0.091 0.000 0.750 14 E HN 0.714 nan 8.360 nan 0.000 0.477 15 F N -0.139 119.620 119.950 -0.319 0.000 2.091 15 F HA -0.246 4.268 4.527 -0.021 0.000 0.299 15 F C 1.887 177.424 175.800 -0.439 0.000 1.103 15 F CA 1.825 59.561 58.000 -0.439 0.000 1.228 15 F CB -0.365 38.255 39.000 -0.634 0.000 0.984 15 F HN 0.017 nan 8.300 nan 0.000 0.477 16 W N 0.022 121.229 121.300 -0.155 0.000 2.453 16 W HA 0.019 4.682 4.660 0.005 0.000 0.289 16 W C 2.321 178.669 176.519 -0.285 0.000 1.215 16 W CA 0.516 57.712 57.345 -0.248 0.000 1.297 16 W CB -0.371 28.944 29.460 -0.241 0.000 1.113 16 W HN -0.045 nan 8.180 nan 0.000 0.551 17 I N 0.692 121.221 120.570 -0.068 0.000 2.226 17 I HA -0.316 3.844 4.170 -0.017 0.000 0.245 17 I C 2.500 178.537 176.117 -0.133 0.000 1.100 17 I CA 1.479 62.701 61.300 -0.130 0.000 1.374 17 I CB -0.451 37.412 38.000 -0.228 0.000 1.057 17 I HN -0.058 nan 8.210 nan 0.000 0.413 18 K N 0.934 121.222 120.400 -0.188 0.000 2.001 18 K HA -0.141 4.169 4.320 -0.017 0.000 0.208 18 K C 2.322 178.789 176.600 -0.222 0.000 1.048 18 K CA 1.400 57.568 56.287 -0.199 0.000 0.932 18 K CB 0.009 32.366 32.500 -0.240 0.000 0.715 18 K HN 0.104 nan 8.250 nan 0.000 0.437 19 R N 0.011 120.310 120.500 -0.335 0.000 2.153 19 R HA 0.080 4.410 4.340 -0.017 0.000 0.218 19 R C 1.774 177.970 176.300 -0.173 0.000 1.072 19 R CA 0.737 56.638 56.100 -0.332 0.000 0.990 19 R CB 0.131 30.061 30.300 -0.617 0.000 0.889 19 R HN 0.221 nan 8.270 nan 0.000 0.452 20 L N 0.292 121.445 121.223 -0.117 0.000 2.607 20 L HA 0.147 4.477 4.340 -0.017 0.000 0.228 20 L C -0.021 176.839 176.870 -0.016 0.000 1.123 20 L CA 0.015 54.817 54.840 -0.063 0.000 0.890 20 L CB 0.101 42.068 42.059 -0.153 0.000 1.103 20 L HN 0.178 nan 8.230 nan 0.000 0.468 21 Q N 0.835 120.604 119.800 -0.052 0.000 2.463 21 Q HA -0.171 4.159 4.340 -0.017 0.000 0.299 21 Q C -0.428 175.551 176.000 -0.034 0.000 1.353 21 Q CA 0.332 56.108 55.803 -0.045 0.000 0.828 21 Q CB -1.794 26.920 28.738 -0.039 0.000 1.157 21 Q HN 0.482 nan 8.270 nan 0.000 0.436 22 L N 0.905 122.119 121.223 -0.016 0.000 2.410 22 L HA 0.374 4.704 4.340 -0.017 0.000 0.273 22 L C 0.805 177.725 176.870 0.083 0.000 1.152 22 L CA -0.435 54.423 54.840 0.030 0.000 0.855 22 L CB 0.418 42.516 42.059 0.066 0.000 1.129 22 L HN 0.104 nan 8.230 nan 0.000 0.463 23 V N 1.565 121.516 119.914 0.061 0.000 2.960 23 V HA 0.643 4.753 4.120 -0.017 0.000 0.315 23 V C -2.612 173.634 176.094 0.254 0.000 1.087 23 V CA -2.846 59.535 62.300 0.134 0.000 0.982 23 V CB 1.647 33.481 31.823 0.019 0.000 1.039 23 V HN 0.479 nan 8.190 nan 0.000 0.437 24 P HA 0.170 nan 4.420 nan 0.000 0.267 24 P C -0.772 176.672 177.300 0.240 0.000 1.205 24 P CA 0.441 63.568 63.100 0.045 0.000 0.765 24 P CB 0.014 31.686 31.700 -0.046 0.000 0.828 25 H N 5.320 124.472 119.070 0.136 0.000 2.472 25 H HA 0.198 4.745 4.556 -0.015 0.000 0.335 25 H C -1.556 173.776 175.328 0.007 0.000 1.136 25 H CA -2.036 54.018 56.048 0.011 0.000 1.264 25 H CB 1.184 30.867 29.762 -0.131 0.000 1.486 25 H HN 0.236 nan 8.280 nan 0.000 0.517 26 P HA -0.200 nan 4.420 nan 0.000 0.216 26 P C 1.098 178.618 177.300 0.365 0.000 1.153 26 P CA 1.921 65.069 63.100 0.080 0.000 0.858 26 P CB 0.117 31.768 31.700 -0.081 0.000 0.789 27 E N -0.697 119.811 120.200 0.513 0.000 2.268 27 E HA 0.113 4.454 4.350 -0.017 0.000 0.195 27 E C 0.870 177.710 176.600 0.401 0.000 0.995 27 E CA 0.752 57.422 56.400 0.450 0.000 0.836 27 E CB -0.393 29.377 29.700 0.117 0.000 0.763 27 E HN 0.176 nan 8.360 nan 0.000 0.491 28 G N -0.584 108.440 108.800 0.374 0.000 2.357 28 G HA2 0.321 4.271 3.960 -0.017 0.000 0.643 28 G HA3 0.321 4.271 3.960 -0.017 0.000 0.643 28 G C 0.244 175.275 174.900 0.217 0.000 1.358 28 G CA -0.507 44.772 45.100 0.297 0.000 0.986 28 G HN 0.901 nan 8.290 nan 0.000 0.620 29 G N -1.198 107.632 108.800 0.051 0.000 2.752 29 G HA2 0.263 4.213 3.960 -0.017 0.000 0.234 29 G HA3 0.263 4.213 3.960 -0.017 0.000 0.234 29 G C -0.496 174.252 174.900 -0.253 0.000 1.367 29 G CA 0.501 45.555 45.100 -0.077 0.000 0.879 29 G HN 1.875 nan 8.290 nan 0.000 0.563 30 Y N -0.597 119.615 120.300 -0.147 0.000 2.485 30 Y HA 0.746 5.284 4.550 -0.020 0.000 0.345 30 Y C 0.469 176.454 175.900 0.143 0.000 0.998 30 Y CA -0.171 57.962 58.100 0.056 0.000 1.059 30 Y CB 2.144 40.603 38.460 -0.002 0.000 1.234 30 Y HN 0.996 nan 8.280 nan 0.000 0.461 31 Y N -1.128 119.310 120.300 0.231 0.000 2.705 31 Y HA 0.818 5.353 4.550 -0.025 0.000 0.332 31 Y C -1.313 174.708 175.900 0.203 0.000 1.221 31 Y CA -1.252 56.995 58.100 0.245 0.000 1.059 31 Y CB 1.863 40.531 38.460 0.345 0.000 1.298 31 Y HN 0.534 nan 8.280 nan 0.000 0.459 32 S N 0.240 115.871 115.700 -0.115 0.000 2.566 32 S HA 0.390 4.850 4.470 -0.017 0.000 0.273 32 S C -1.744 172.797 174.600 -0.098 0.000 1.157 32 S CA -0.973 57.028 58.200 -0.331 0.000 0.938 32 S CB 1.646 64.788 63.200 -0.095 0.000 1.087 32 S HN 0.782 nan 8.310 nan 0.000 0.474 33 E N 1.947 122.075 120.200 -0.119 0.000 2.376 33 E HA 0.277 4.617 4.350 -0.017 0.000 0.266 33 E C 0.334 176.897 176.600 -0.063 0.000 1.009 33 E CA -0.353 56.042 56.400 -0.009 0.000 0.902 33 E CB 1.071 30.787 29.700 0.027 0.000 0.972 33 E HN 0.504 nan 8.360 nan 0.000 0.439 34 V N 3.031 122.884 119.914 -0.102 0.000 2.784 34 V HA 0.048 4.158 4.120 -0.017 0.000 0.231 34 V C 0.374 176.417 176.094 -0.085 0.000 1.128 34 V CA 0.263 62.484 62.300 -0.133 0.000 1.178 34 V CB 0.611 32.261 31.823 -0.288 0.000 0.943 34 V HN 0.570 nan 8.190 nan 0.000 0.500 35 V N -0.889 118.980 119.914 -0.076 0.000 2.962 35 V HA 0.736 4.846 4.120 -0.017 0.000 0.313 35 V C -0.990 174.997 176.094 -0.178 0.000 1.099 35 V CA -0.990 61.262 62.300 -0.080 0.000 0.971 35 V CB 2.047 33.874 31.823 0.007 0.000 1.028 35 V HN 0.397 nan 8.190 nan 0.000 0.430 36 R N 1.340 121.660 120.500 -0.300 0.000 2.513 36 R HA 0.613 4.943 4.340 -0.017 0.000 0.301 36 R C -0.131 175.834 176.300 -0.559 0.000 0.968 36 R CA -0.339 55.436 56.100 -0.541 0.000 0.872 36 R CB 1.930 31.788 30.300 -0.737 0.000 1.177 36 R HN 0.961 nan 8.270 nan 0.000 0.444 37 S N 1.840 117.066 115.700 -0.790 0.000 2.558 37 S HA -0.009 4.451 4.470 -0.017 0.000 0.293 37 S C 1.419 175.983 174.600 -0.060 0.000 1.292 37 S CA 0.313 58.219 58.200 -0.490 0.000 1.063 37 S CB 0.761 63.694 63.200 -0.445 0.000 0.831 37 S HN 0.744 nan 8.310 nan 0.000 0.499 38 A N 4.183 127.017 122.820 0.024 0.000 1.969 38 A HA 0.005 4.315 4.320 -0.017 0.000 0.218 38 A C 0.982 178.650 177.584 0.139 0.000 1.169 38 A CA 1.279 53.373 52.037 0.095 0.000 0.635 38 A CB -0.847 18.201 19.000 0.080 0.000 0.810 38 A HN 0.988 nan 8.150 nan 0.000 0.445 39 H N 0.775 119.877 119.070 0.054 0.000 2.652 39 H HA 0.446 4.991 4.556 -0.020 0.000 0.349 39 H C -0.182 175.167 175.328 0.034 0.000 1.099 39 H CA 0.083 56.159 56.048 0.046 0.000 1.417 39 H CB 0.504 30.302 29.762 0.060 0.000 1.457 39 H HN 0.089 nan 8.280 nan 0.000 0.568 40 K N 3.704 123.760 120.400 -0.573 0.000 2.208 40 K HA 0.501 4.811 4.320 -0.017 0.000 0.247 40 K C -1.051 175.238 176.600 -0.519 0.000 0.953 40 K CA -0.997 55.035 56.287 -0.424 0.000 0.837 40 K CB 2.368 34.679 32.500 -0.315 0.000 1.131 40 K HN 0.497 nan 8.250 nan 0.000 0.431 41 V N -1.951 117.817 119.914 -0.244 0.000 3.188 41 V HA 0.430 4.540 4.120 -0.017 0.000 0.305 41 V C -1.058 174.992 176.094 -0.073 0.000 1.232 41 V CA -1.178 61.045 62.300 -0.128 0.000 1.043 41 V CB 2.135 33.952 31.823 -0.010 0.000 1.068 41 V HN 0.550 nan 8.190 nan 0.000 0.439 42 D N 3.269 123.647 120.400 -0.037 0.000 2.308 42 D HA 0.313 4.943 4.640 -0.017 0.000 0.251 42 D C 0.163 176.459 176.300 -0.006 0.000 1.127 42 D CA 0.235 54.221 54.000 -0.024 0.000 0.876 42 D CB 1.338 42.130 40.800 -0.013 0.000 1.176 42 D HN 0.887 nan 8.370 nan 0.000 0.446 43 N N 1.040 119.735 118.700 -0.007 0.000 2.514 43 N HA 0.034 4.764 4.740 -0.017 0.000 0.299 43 N C 0.558 176.074 175.510 0.010 0.000 1.292 43 N CA -0.260 52.793 53.050 0.006 0.000 0.963 43 N CB 0.275 38.764 38.487 0.004 0.000 1.124 43 N HN 0.055 nan 8.380 nan 0.000 0.580 44 E N -0.894 119.316 120.200 0.016 0.000 2.418 44 E HA -0.027 4.313 4.350 -0.017 0.000 0.197 44 E C 0.192 176.801 176.600 0.015 0.000 1.026 44 E CA 0.864 57.274 56.400 0.017 0.000 0.862 44 E CB -0.052 29.662 29.700 0.023 0.000 0.799 44 E HN 0.655 nan 8.360 nan 0.000 0.518 45 E N -1.016 119.191 120.200 0.012 0.000 2.538 45 E HA 0.211 4.551 4.350 -0.017 0.000 0.207 45 E C 0.564 177.167 176.600 0.004 0.000 1.002 45 E CA 0.210 56.616 56.400 0.010 0.000 0.952 45 E CB 0.987 30.694 29.700 0.012 0.000 1.031 45 E HN 0.233 nan 8.360 nan 0.000 0.476 46 G N 2.020 110.820 108.800 0.000 0.000 2.143 46 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.248 46 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.248 46 G C -0.121 174.772 174.900 -0.013 0.000 0.991 46 G CA -0.150 44.947 45.100 -0.005 0.000 0.689 46 G HN 0.172 nan 8.290 nan 0.000 0.522 47 N N 0.280 118.970 118.700 -0.016 0.000 2.487 47 N HA 0.445 5.175 4.740 -0.017 0.000 0.292 47 N C 0.323 175.808 175.510 -0.042 0.000 1.108 47 N CA -0.558 52.476 53.050 -0.027 0.000 0.956 47 N CB 0.713 39.185 38.487 -0.025 0.000 1.176 47 N HN 0.090 nan 8.380 nan 0.000 0.484 48 R N 2.054 122.519 120.500 -0.059 0.000 2.347 48 R HA 0.288 4.619 4.340 -0.017 0.000 0.304 48 R C 0.233 176.465 176.300 -0.113 0.000 1.072 48 R CA -0.047 55.998 56.100 -0.091 0.000 0.980 48 R CB 0.193 30.431 30.300 -0.103 0.000 0.986 48 R HN 0.425 nan 8.270 nan 0.000 0.448 49 R N 1.357 121.781 120.500 -0.127 0.000 2.774 49 R HA 0.326 4.656 4.340 -0.017 0.000 0.272 49 R C -0.093 176.108 176.300 -0.165 0.000 1.000 49 R CA -0.988 55.037 56.100 -0.126 0.000 0.906 49 R CB 1.299 31.578 30.300 -0.035 0.000 1.227 49 R HN 0.596 nan 8.270 nan 0.000 0.468 50 H N 0.552 119.589 119.070 -0.056 0.000 2.929 50 H HA -0.021 4.526 4.556 -0.015 0.000 0.358 50 H C 1.245 176.544 175.328 -0.048 0.000 1.111 50 H CA 0.852 56.850 56.048 -0.083 0.000 1.409 50 H CB 0.785 30.477 29.762 -0.117 0.000 1.373 50 H HN 0.771 nan 8.280 nan 0.000 0.610 51 A N 3.571 126.450 122.820 0.098 0.000 1.908 51 A HA -0.140 4.170 4.320 -0.017 0.000 0.218 51 A C 0.380 178.113 177.584 0.248 0.000 1.181 51 A CA 1.847 53.994 52.037 0.184 0.000 0.627 51 A CB -0.487 18.705 19.000 0.321 0.000 0.818 51 A HN 0.741 nan 8.150 nan 0.000 0.445 52 Y N -3.005 117.364 120.300 0.114 0.000 2.581 52 Y HA 0.612 5.168 4.550 0.010 0.000 0.337 52 Y C -0.595 175.341 175.900 0.061 0.000 1.108 52 Y CA -0.799 57.347 58.100 0.076 0.000 1.033 52 Y CB 0.671 39.156 38.460 0.041 0.000 1.318 52 Y HN 0.084 nan 8.280 nan 0.000 0.459 53 T N -0.397 114.205 114.554 0.080 0.000 2.893 53 T HA 0.773 5.113 4.350 -0.017 0.000 0.291 53 T C -0.527 174.228 174.700 0.091 0.000 1.028 53 T CA -0.312 61.781 62.100 -0.013 0.000 0.995 53 T CB 1.681 70.569 68.868 0.033 0.000 1.051 53 T HN 1.221 nan 8.240 nan 0.000 0.470 54 T N -0.299 114.277 114.554 0.036 0.000 2.916 54 T HA 0.825 5.165 4.350 -0.017 0.000 0.292 54 T C -0.403 174.251 174.700 -0.077 0.000 1.055 54 T CA -0.978 61.120 62.100 -0.003 0.000 1.009 54 T CB 1.292 70.170 68.868 0.017 0.000 1.118 54 T HN 1.228 nan 8.240 nan 0.000 0.497 55 I N -1.693 118.809 120.570 -0.113 0.000 3.102 55 I HA 0.676 4.837 4.170 -0.017 0.000 0.310 55 I C -1.859 174.204 176.117 -0.091 0.000 1.246 55 I CA -1.738 59.518 61.300 -0.073 0.000 0.979 55 I CB 1.834 39.880 38.000 0.078 0.000 1.267 55 I HN 0.547 nan 8.210 nan 0.000 0.451 56 Y N 2.617 122.983 120.300 0.111 0.000 2.313 56 Y HA 0.588 5.130 4.550 -0.014 0.000 0.332 56 Y C -0.692 175.348 175.900 0.233 0.000 1.071 56 Y CA -0.661 57.517 58.100 0.130 0.000 1.169 56 Y CB 1.273 39.779 38.460 0.076 0.000 1.192 56 Y HN 0.460 nan 8.280 nan 0.000 0.487 57 F N 5.140 125.227 119.950 0.227 0.000 2.529 57 F HA 0.673 5.185 4.527 -0.024 0.000 0.320 57 F C -1.732 174.204 175.800 0.226 0.000 1.118 57 F CA -1.222 56.901 58.000 0.204 0.000 0.915 57 F CB 1.076 40.122 39.000 0.077 0.000 1.161 57 F HN 0.413 nan 8.300 nan 0.000 0.445 58 L N 6.939 127.923 121.223 -0.398 0.000 2.386 58 L HA 0.706 5.036 4.340 -0.017 0.000 0.271 58 L C -1.647 174.997 176.870 -0.377 0.000 0.993 58 L CA -0.312 54.396 54.840 -0.221 0.000 0.819 58 L CB 1.603 43.623 42.059 -0.065 0.000 1.294 58 L HN 0.860 nan 8.230 nan 0.000 0.414 59 C N 2.872 122.131 119.300 -0.068 0.000 2.561 59 C HA 0.940 5.390 4.460 -0.017 0.000 0.319 59 C C 0.104 175.202 174.990 0.180 0.000 1.198 59 C CA 0.134 59.191 59.018 0.065 0.000 1.665 59 C CB 1.480 29.364 27.740 0.240 0.000 2.258 59 C HN 0.956 nan 8.230 nan 0.000 0.493 60 T N 2.310 116.981 114.554 0.195 0.000 2.883 60 T HA 0.548 4.888 4.350 -0.017 0.000 0.296 60 T C -2.437 172.355 174.700 0.152 0.000 1.117 60 T CA -1.229 60.986 62.100 0.191 0.000 1.006 60 T CB 1.602 70.594 68.868 0.207 0.000 1.191 60 T HN 0.309 nan 8.240 nan 0.000 0.508 61 P HA 0.002 nan 4.420 nan 0.000 0.218 61 P C 0.895 178.254 177.300 0.097 0.000 1.149 61 P CA 0.984 64.144 63.100 0.101 0.000 0.817 61 P CB 0.051 31.803 31.700 0.088 0.000 0.785 62 E N -1.347 118.923 120.200 0.117 0.000 2.502 62 E HA 0.079 4.419 4.350 -0.017 0.000 0.194 62 E C 0.394 177.075 176.600 0.136 0.000 1.062 62 E CA 0.263 56.735 56.400 0.120 0.000 0.867 62 E CB -0.001 29.774 29.700 0.125 0.000 0.888 62 E HN -0.016 nan 8.360 nan 0.000 0.510 63 S N 1.495 117.280 115.700 0.141 0.000 2.440 63 S HA 0.200 4.660 4.470 -0.017 0.000 0.142 63 S C -2.673 171.984 174.600 0.095 0.000 1.578 63 S CA -1.429 56.852 58.200 0.134 0.000 1.260 63 S CB 0.410 63.717 63.200 0.178 0.000 1.407 63 S HN -0.050 nan 8.310 nan 0.000 0.392 64 P HA 0.204 nan 4.420 nan 0.000 0.274 64 P C -0.450 176.796 177.300 -0.091 0.000 1.256 64 P CA -0.322 62.738 63.100 -0.066 0.000 0.795 64 P CB 0.815 32.369 31.700 -0.244 0.000 1.038 65 S N 0.266 115.990 115.700 0.041 0.000 2.430 65 S HA 0.236 4.696 4.470 -0.017 0.000 0.289 65 S C -0.220 174.316 174.600 -0.107 0.000 1.143 65 S CA -0.326 57.925 58.200 0.085 0.000 1.067 65 S CB -0.751 62.598 63.200 0.248 0.000 0.964 65 S HN 0.309 nan 8.310 nan 0.000 0.485 66 H N 2.819 121.817 119.070 -0.121 0.000 2.603 66 H HA 0.317 4.863 4.556 -0.016 0.000 0.370 66 H C 0.213 175.530 175.328 -0.018 0.000 1.225 66 H CA -0.350 55.550 56.048 -0.247 0.000 1.410 66 H CB 0.419 29.682 29.762 -0.831 0.000 1.495 66 H HN 0.544 nan 8.280 nan 0.000 0.602 67 L N 3.825 125.102 121.223 0.090 0.000 2.540 67 L HA 0.060 4.390 4.340 -0.017 0.000 0.276 67 L C 0.490 177.513 176.870 0.255 0.000 1.212 67 L CA 0.457 55.358 54.840 0.102 0.000 0.893 67 L CB -0.271 41.816 42.059 0.047 0.000 1.138 67 L HN 0.764 nan 8.230 nan 0.000 0.491 68 H N 3.248 122.295 119.070 -0.038 0.000 2.918 68 H HA 0.612 5.156 4.556 -0.021 0.000 0.303 68 H C -1.490 173.838 175.328 -0.001 0.000 1.380 68 H CA -1.251 54.753 56.048 -0.072 0.000 1.134 68 H CB 2.010 31.577 29.762 -0.325 0.000 1.842 68 H HN 0.525 nan 8.280 nan 0.000 0.533 69 R N 0.918 121.426 120.500 0.013 0.000 2.651 69 R HA 0.550 4.880 4.340 -0.017 0.000 0.278 69 R C -1.395 175.032 176.300 0.213 0.000 1.010 69 R CA -0.555 55.660 56.100 0.193 0.000 0.896 69 R CB 2.088 32.614 30.300 0.377 0.000 1.211 69 R HN 0.616 nan 8.270 nan 0.000 0.456 70 L N 1.650 123.080 121.223 0.345 0.000 2.391 70 L HA 0.530 4.860 4.340 -0.017 0.000 0.266 70 L C 1.186 178.170 176.870 0.190 0.000 1.035 70 L CA -0.899 54.109 54.840 0.281 0.000 0.877 70 L CB 1.530 43.819 42.059 0.383 0.000 1.504 70 L HN 0.929 nan 8.230 nan 0.000 0.503 71 C N -3.172 116.206 119.300 0.129 0.000 3.188 71 C HA 0.374 4.824 4.460 -0.017 0.000 0.315 71 C C 0.903 175.941 174.990 0.080 0.000 1.285 71 C CA -0.379 58.695 59.018 0.094 0.000 1.729 71 C CB -0.076 27.701 27.740 0.061 0.000 2.257 71 C HN 0.609 nan 8.230 nan 0.000 0.645 72 S N 1.817 117.571 115.700 0.091 0.000 2.722 72 S HA 0.504 4.964 4.470 -0.017 0.000 0.292 72 S C -1.050 173.596 174.600 0.077 0.000 1.135 72 S CA -0.241 58.005 58.200 0.076 0.000 1.003 72 S CB 0.869 64.118 63.200 0.081 0.000 1.067 72 S HN 0.453 nan 8.310 nan 0.000 0.546 73 D N 1.809 122.233 120.400 0.040 0.000 2.399 73 D HA 0.221 4.851 4.640 -0.017 0.000 0.241 73 D C 0.017 176.334 176.300 0.029 0.000 1.133 73 D CA 0.289 54.292 54.000 0.005 0.000 0.890 73 D CB 0.427 41.214 40.800 -0.022 0.000 1.201 73 D HN 0.517 nan 8.370 nan 0.000 0.432 74 E N 0.206 120.410 120.200 0.006 0.000 2.224 74 E HA 0.343 4.683 4.350 -0.017 0.000 0.265 74 E C -1.273 175.348 176.600 0.034 0.000 0.878 74 E CA -0.677 55.735 56.400 0.020 0.000 0.759 74 E CB 1.073 30.831 29.700 0.096 0.000 1.164 74 E HN 0.204 nan 8.360 nan 0.000 0.414 75 T N 3.572 118.106 114.554 -0.032 0.000 2.794 75 T HA 0.371 4.711 4.350 -0.017 0.000 0.280 75 T C -1.120 173.568 174.700 -0.019 0.000 0.987 75 T CA -0.442 61.679 62.100 0.035 0.000 0.993 75 T CB 0.358 69.217 68.868 -0.015 0.000 0.939 75 T HN 0.308 nan 8.240 nan 0.000 0.449 76 W N 2.677 123.991 121.300 0.024 0.000 2.478 76 W HA 0.695 5.360 4.660 0.009 0.000 0.318 76 W C -0.321 176.215 176.519 0.027 0.000 1.062 76 W CA -0.927 56.444 57.345 0.044 0.000 1.210 76 W CB 1.030 30.544 29.460 0.089 0.000 1.325 76 W HN 0.329 nan 8.180 nan 0.000 0.496 77 M N 3.631 123.305 119.600 0.124 0.000 2.142 77 M HA 0.219 4.689 4.480 -0.017 0.000 0.299 77 M C -0.853 175.371 176.300 -0.127 0.000 0.960 77 M CA -0.905 54.399 55.300 0.008 0.000 0.920 77 M CB 1.096 33.645 32.600 -0.085 0.000 1.541 77 M HN 0.356 nan 8.290 nan 0.000 0.429 78 Y N 3.531 123.774 120.300 -0.095 0.000 2.620 78 Y HA 0.025 4.560 4.550 -0.025 0.000 0.330 78 Y C 0.379 176.182 175.900 -0.161 0.000 1.186 78 Y CA 1.198 59.244 58.100 -0.090 0.000 1.467 78 Y CB 0.435 38.890 38.460 -0.009 0.000 1.262 78 Y HN 0.724 nan 8.280 nan 0.000 0.550 79 H N 3.795 122.460 119.070 -0.675 0.000 2.274 79 H HA 0.537 5.074 4.556 -0.031 0.000 0.271 79 H C -0.137 174.684 175.328 -0.845 0.000 0.945 79 H CA 0.770 56.472 56.048 -0.577 0.000 1.200 79 H CB 0.191 29.711 29.762 -0.403 0.000 1.456 79 H HN 0.592 nan 8.280 nan 0.000 0.536 80 A N -0.539 121.797 122.820 -0.807 0.000 2.593 80 A HA 0.606 4.916 4.320 -0.017 0.000 0.290 80 A C 0.304 177.710 177.584 -0.297 0.000 1.126 80 A CA 0.002 51.803 52.037 -0.392 0.000 0.695 80 A CB 1.197 20.160 19.000 -0.061 0.000 1.290 80 A HN 0.659 nan 8.150 nan 0.000 0.414 81 G N 0.135 108.843 108.800 -0.154 0.000 2.527 81 G HA2 -0.029 3.921 3.960 -0.017 0.000 0.227 81 G HA3 -0.029 3.921 3.960 -0.017 0.000 0.227 81 G C -0.634 174.170 174.900 -0.159 0.000 1.291 81 G CA 0.065 44.817 45.100 -0.579 0.000 0.904 81 G HN 0.987 nan 8.290 nan 0.000 0.577 82 D N 2.967 123.221 120.400 -0.244 0.000 2.357 82 D HA 0.432 5.062 4.640 -0.017 0.000 0.242 82 D C -1.777 174.576 176.300 0.089 0.000 1.153 82 D CA -0.217 53.753 54.000 -0.050 0.000 0.918 82 D CB 0.634 41.397 40.800 -0.063 0.000 1.181 82 D HN 0.299 nan 8.370 nan 0.000 0.435 83 P HA 0.003 nan 4.420 nan 0.000 0.267 83 P C -0.253 177.077 177.300 0.050 0.000 1.200 83 P CA -0.427 62.691 63.100 0.030 0.000 0.772 83 P CB 0.575 32.226 31.700 -0.082 0.000 0.855 84 L N 3.023 124.295 121.223 0.083 0.000 2.260 84 L HA 0.245 4.575 4.340 -0.017 0.000 0.289 84 L C 0.463 177.287 176.870 -0.076 0.000 1.057 84 L CA -0.209 54.664 54.840 0.055 0.000 0.811 84 L CB 0.273 42.416 42.059 0.140 0.000 1.184 84 L HN 0.355 nan 8.230 nan 0.000 0.429 85 Q N 4.703 124.441 119.800 -0.103 0.000 2.295 85 Q HA 0.389 4.719 4.340 -0.017 0.000 0.259 85 Q C -1.431 174.364 176.000 -0.343 0.000 0.976 85 Q CA -0.262 55.391 55.803 -0.251 0.000 0.923 85 Q CB 0.733 29.321 28.738 -0.250 0.000 1.185 85 Q HN 0.720 nan 8.270 nan 0.000 0.410 86 L N 4.946 125.894 121.223 -0.458 0.000 2.282 86 L HA 0.381 4.711 4.340 -0.017 0.000 0.288 86 L C -0.405 176.209 176.870 -0.427 0.000 1.033 86 L CA -0.691 53.892 54.840 -0.428 0.000 0.807 86 L CB 1.142 42.871 42.059 -0.549 0.000 1.209 86 L HN 0.663 nan 8.230 nan 0.000 0.423 87 H N 3.938 122.975 119.070 -0.055 0.000 2.581 87 H HA 0.366 4.912 4.556 -0.017 0.000 0.308 87 H C -0.924 174.498 175.328 0.156 0.000 1.040 87 H CA -0.527 55.596 56.048 0.125 0.000 1.231 87 H CB 1.833 31.706 29.762 0.185 0.000 1.396 87 H HN 0.202 nan 8.280 nan 0.000 0.467 88 V N 6.372 126.416 119.914 0.218 0.000 2.380 88 V HA 0.206 4.316 4.120 -0.017 0.000 0.286 88 V C 0.337 176.539 176.094 0.179 0.000 1.015 88 V CA -0.558 61.834 62.300 0.153 0.000 0.834 88 V CB 1.378 33.211 31.823 0.016 0.000 1.009 88 V HN 0.618 nan 8.190 nan 0.000 0.428 89 I N 5.971 126.626 120.570 0.141 0.000 2.301 89 I HA 0.316 4.476 4.170 -0.017 0.000 0.292 89 I C -0.042 176.138 176.117 0.105 0.000 1.046 89 I CA -0.167 61.157 61.300 0.040 0.000 1.282 89 I CB 0.762 38.667 38.000 -0.159 0.000 1.409 89 I HN 0.368 nan 8.210 nan 0.000 0.484 90 L N 6.708 127.952 121.223 0.034 0.000 2.371 90 L HA 0.220 4.550 4.340 -0.017 0.000 0.272 90 L C 1.577 178.306 176.870 -0.235 0.000 1.124 90 L CA -0.149 54.668 54.840 -0.039 0.000 0.816 90 L CB 0.892 42.918 42.059 -0.055 0.000 1.129 90 L HN 0.624 nan 8.230 nan 0.000 0.448 91 K N 1.060 121.228 120.400 -0.387 0.000 1.985 91 K HA -0.084 4.226 4.320 -0.017 0.000 0.210 91 K C -0.316 175.995 176.600 -0.482 0.000 1.047 91 K CA 1.382 57.166 56.287 -0.838 0.000 0.932 91 K CB 0.256 32.441 32.500 -0.525 0.000 0.716 91 K HN 0.731 nan 8.250 nan 0.000 0.439 92 D N -0.885 119.362 120.400 -0.254 0.000 2.477 92 D HA 0.201 4.831 4.640 -0.017 0.000 0.234 92 D C -2.563 173.673 176.300 -0.107 0.000 1.048 92 D CA -1.879 52.028 54.000 -0.156 0.000 0.959 92 D CB 1.310 42.044 40.800 -0.110 0.000 1.408 92 D HN -0.166 nan 8.370 nan 0.000 0.496 93 P HA -0.116 nan 4.420 nan 0.000 0.122 93 P C -0.267 177.001 177.300 -0.053 0.000 1.017 93 P CA 0.800 63.869 63.100 -0.051 0.000 0.989 93 P CB -0.290 31.387 31.700 -0.038 0.000 1.568 94 Q N -0.338 119.425 119.800 -0.061 0.000 2.280 94 Q HA -0.014 4.316 4.340 -0.017 0.000 0.202 94 Q C 1.094 177.055 176.000 -0.064 0.000 0.903 94 Q CA -0.072 55.694 55.803 -0.063 0.000 0.948 94 Q CB 0.193 28.888 28.738 -0.071 0.000 1.058 94 Q HN 0.325 nan 8.270 nan 0.000 0.493 95 D N 1.102 121.468 120.400 -0.057 0.000 2.144 95 D HA -0.155 4.475 4.640 -0.017 0.000 0.200 95 D C 1.436 177.696 176.300 -0.066 0.000 0.978 95 D CA 1.021 54.980 54.000 -0.068 0.000 0.833 95 D CB 0.375 41.152 40.800 -0.038 0.000 0.961 95 D HN 0.255 nan 8.370 nan 0.000 0.470 96 E N 0.473 120.643 120.200 -0.050 0.000 2.150 96 E HA -0.129 4.211 4.350 -0.017 0.000 0.193 96 E C 1.805 178.379 176.600 -0.043 0.000 0.985 96 E CA 1.200 57.575 56.400 -0.042 0.000 0.814 96 E CB -0.762 28.918 29.700 -0.034 0.000 0.752 96 E HN 0.613 nan 8.360 nan 0.000 0.466 97 D N 1.998 122.370 120.400 -0.046 0.000 2.310 97 D HA -0.085 4.545 4.640 -0.017 0.000 0.212 97 D C 1.264 177.537 176.300 -0.045 0.000 0.965 97 D CA 1.027 55.002 54.000 -0.041 0.000 0.879 97 D CB -0.263 40.513 40.800 -0.039 0.000 0.921 97 D HN 0.180 nan 8.370 nan 0.000 0.510 118 P HA 0.662 nan 4.420 nan 0.000 0.272 118 P C -0.279 177.023 177.300 0.003 0.000 1.223 118 P CA -0.207 62.910 63.100 0.028 0.000 0.784 118 P CB 1.135 32.858 31.700 0.038 0.000 0.923 119 K N 0.038 120.452 120.400 0.023 0.000 2.258 119 K HA 0.462 4.772 4.320 -0.017 0.000 0.236 119 K C -0.138 176.431 176.600 -0.051 0.000 1.008 119 K CA -0.737 55.488 56.287 -0.102 0.000 0.869 119 K CB -0.160 32.257 32.500 -0.139 0.000 1.171 119 K HN 0.478 nan 8.250 nan 0.000 0.447 120 Y N -0.356 119.867 120.300 -0.128 0.000 3.825 120 Y HA -0.284 4.255 4.550 -0.019 0.000 0.221 120 Y C 1.632 177.511 175.900 -0.035 0.000 1.195 120 Y CA 1.290 59.238 58.100 -0.254 0.000 1.699 120 Y CB -2.665 35.320 38.460 -0.791 0.000 1.531 120 Y HN 0.791 nan 8.280 nan 0.000 0.640 121 Q N -0.892 118.974 119.800 0.110 0.000 2.212 121 Q HA 0.083 4.413 4.340 -0.017 0.000 0.199 121 Q C 0.435 176.576 176.000 0.236 0.000 0.950 121 Q CA 1.034 56.941 55.803 0.174 0.000 0.863 121 Q CB 0.432 29.212 28.738 0.070 0.000 0.944 121 Q HN 0.266 nan 8.270 nan 0.000 0.465 122 V N 1.448 121.434 119.914 0.121 0.000 2.394 122 V HA 0.116 4.226 4.120 -0.017 0.000 0.282 122 V C -0.941 175.205 176.094 0.086 0.000 1.031 122 V CA -0.666 61.693 62.300 0.099 0.000 0.881 122 V CB 0.675 32.514 31.823 0.027 0.000 0.982 122 V HN 0.115 nan 8.190 nan 0.000 0.451 123 Y N 6.301 126.571 120.300 -0.049 0.000 2.356 123 Y HA 0.562 5.102 4.550 -0.017 0.000 0.334 123 Y C 0.180 176.040 175.900 -0.067 0.000 0.958 123 Y CA -1.207 56.820 58.100 -0.120 0.000 1.196 123 Y CB 0.765 39.136 38.460 -0.147 0.000 1.137 123 Y HN 0.542 nan 8.280 nan 0.000 0.485 124 R N 5.691 125.971 120.500 -0.366 0.000 2.393 124 R HA 0.406 4.736 4.340 -0.017 0.000 0.310 124 R C -0.629 175.272 176.300 -0.665 0.000 0.968 124 R CA -0.976 54.853 56.100 -0.453 0.000 0.867 124 R CB 1.924 32.090 30.300 -0.224 0.000 1.124 124 R HN 0.712 nan 8.270 nan 0.000 0.450 125 R N 2.841 122.951 120.500 -0.650 0.000 2.229 125 R HA 0.348 4.678 4.340 -0.017 0.000 0.332 125 R C -1.247 174.788 176.300 -0.442 0.000 0.989 125 R CA -0.378 55.392 56.100 -0.550 0.000 0.842 125 R CB 0.986 31.005 30.300 -0.467 0.000 1.119 125 R HN 0.304 nan 8.270 nan 0.000 0.456 126 V N 6.453 126.070 119.914 -0.495 0.000 2.604 126 V HA 0.379 4.489 4.120 -0.017 0.000 0.305 126 V C -0.150 175.690 176.094 -0.423 0.000 1.043 126 V CA -0.873 61.123 62.300 -0.507 0.000 0.888 126 V CB 1.988 33.303 31.823 -0.847 0.000 0.995 126 V HN 0.707 nan 8.190 nan 0.000 0.429 127 L N 4.712 125.749 121.223 -0.311 0.000 2.264 127 L HA 0.525 4.855 4.340 -0.017 0.000 0.289 127 L C -0.526 176.230 176.870 -0.190 0.000 1.044 127 L CA -0.670 54.032 54.840 -0.230 0.000 0.807 127 L CB 1.759 43.711 42.059 -0.179 0.000 1.192 127 L HN 0.364 nan 8.230 nan 0.000 0.425 128 V N 3.343 123.178 119.914 -0.132 0.000 2.348 128 V HA 0.784 4.894 4.120 -0.017 0.000 0.270 128 V C 0.545 176.623 176.094 -0.028 0.000 1.037 128 V CA -0.123 62.160 62.300 -0.027 0.000 0.872 128 V CB 0.771 32.641 31.823 0.079 0.000 1.002 128 V HN 0.971 nan 8.190 nan 0.000 0.464 129 G N 3.144 111.819 108.800 -0.209 0.000 2.495 129 G HA2 0.569 4.519 3.960 -0.017 0.000 0.294 129 G HA3 0.569 4.519 3.960 -0.017 0.000 0.294 129 G C 0.015 174.504 174.900 -0.686 0.000 1.397 129 G CA 0.123 44.799 45.100 -0.706 0.000 0.790 129 G HN 0.699 nan 8.290 nan 0.000 0.486 130 A N -0.702 121.600 122.820 -0.863 0.000 2.252 130 A HA 0.340 4.650 4.320 -0.017 0.000 0.213 130 A C 1.243 178.698 177.584 -0.216 0.000 1.188 130 A CA 0.122 51.913 52.037 -0.410 0.000 0.863 130 A CB 0.031 18.863 19.000 -0.280 0.000 0.893 130 A HN 0.420 nan 8.150 nan 0.000 0.495 131 R N 0.879 121.247 120.500 -0.219 0.000 3.268 131 R HA 0.180 4.510 4.340 -0.017 0.000 0.217 131 R C 1.202 177.435 176.300 -0.111 0.000 1.568 131 R CA 0.269 56.290 56.100 -0.131 0.000 1.322 131 R CB 0.105 30.335 30.300 -0.117 0.000 1.280 131 R HN 0.338 nan 8.270 nan 0.000 0.667 132 V N -0.598 119.262 119.914 -0.090 0.000 2.720 132 V HA -0.217 3.893 4.120 -0.017 0.000 0.256 132 V C 2.001 178.061 176.094 -0.056 0.000 1.082 132 V CA 1.655 63.914 62.300 -0.069 0.000 1.101 132 V CB -0.326 31.468 31.823 -0.048 0.000 0.693 132 V HN 0.606 nan 8.190 nan 0.000 0.479 133 E N 1.640 121.808 120.200 -0.052 0.000 2.268 133 E HA -0.230 4.110 4.350 -0.017 0.000 0.195 133 E C 1.941 178.512 176.600 -0.048 0.000 0.995 133 E CA 1.254 57.628 56.400 -0.043 0.000 0.836 133 E CB -0.399 29.279 29.700 -0.036 0.000 0.763 133 E HN 0.675 nan 8.360 nan 0.000 0.491 134 R N -0.294 120.170 120.500 -0.060 0.000 2.362 134 R HA 0.166 4.496 4.340 -0.017 0.000 0.227 134 R C 0.736 176.993 176.300 -0.072 0.000 0.905 134 R CA 0.470 56.533 56.100 -0.063 0.000 1.067 134 R CB 0.705 30.963 30.300 -0.069 0.000 1.078 134 R HN 0.383 nan 8.270 nan 0.000 0.516 135 G N 1.500 110.256 108.800 -0.073 0.000 2.144 135 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.218 135 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.218 135 G C -0.261 174.580 174.900 -0.098 0.000 0.988 135 G CA -0.381 44.672 45.100 -0.079 0.000 0.659 135 G HN 0.339 nan 8.290 nan 0.000 0.522 136 E N -0.230 119.905 120.200 -0.108 0.000 2.349 136 E HA 0.626 4.966 4.350 -0.017 0.000 0.265 136 E C 0.152 176.688 176.600 -0.106 0.000 1.064 136 E CA -0.351 55.971 56.400 -0.131 0.000 0.886 136 E CB 1.260 30.858 29.700 -0.171 0.000 1.036 136 E HN 0.281 nan 8.360 nan 0.000 0.413 137 L N 3.292 124.460 121.223 -0.091 0.000 2.333 137 L HA 0.237 4.567 4.340 -0.017 0.000 0.280 137 L C 1.091 177.959 176.870 -0.003 0.000 1.004 137 L CA -0.463 54.361 54.840 -0.028 0.000 0.820 137 L CB 1.239 43.310 42.059 0.021 0.000 1.247 137 L HN 0.549 nan 8.230 nan 0.000 0.416 138 L N 1.423 122.653 121.223 0.013 0.000 2.131 138 L HA -0.071 4.259 4.340 -0.017 0.000 0.210 138 L C 0.910 177.849 176.870 0.115 0.000 1.092 138 L CA 1.463 56.343 54.840 0.066 0.000 0.759 138 L CB -0.133 41.965 42.059 0.066 0.000 0.903 138 L HN 0.653 nan 8.230 nan 0.000 0.435 139 Q N -1.055 118.810 119.800 0.108 0.000 2.305 139 Q HA 0.327 4.657 4.340 -0.017 0.000 0.271 139 Q C -1.945 174.168 176.000 0.189 0.000 1.046 139 Q CA -0.597 55.284 55.803 0.130 0.000 0.798 139 Q CB 2.471 31.253 28.738 0.073 0.000 1.286 139 Q HN 0.036 nan 8.270 nan 0.000 0.435 140 Y N 0.878 121.224 120.300 0.076 0.000 2.482 140 Y HA 0.400 4.937 4.550 -0.022 0.000 0.334 140 Y C -1.526 174.431 175.900 0.094 0.000 1.091 140 Y CA -0.333 57.792 58.100 0.041 0.000 1.027 140 Y CB 2.354 40.804 38.460 -0.017 0.000 1.306 140 Y HN 0.512 nan 8.280 nan 0.000 0.446 141 T N 5.564 119.721 114.554 -0.662 0.000 2.758 141 T HA 0.447 4.787 4.350 -0.017 0.000 0.285 141 T C -1.043 173.335 174.700 -0.536 0.000 0.981 141 T CA -0.548 61.322 62.100 -0.384 0.000 0.965 141 T CB 1.030 69.732 68.868 -0.277 0.000 0.927 141 T HN 0.410 nan 8.240 nan 0.000 0.448 142 V N 7.277 127.089 119.914 -0.170 0.000 2.385 142 V HA 0.284 4.394 4.120 -0.017 0.000 0.269 142 V C -2.099 173.852 176.094 -0.238 0.000 1.043 142 V CA -1.952 60.214 62.300 -0.223 0.000 0.906 142 V CB 0.775 32.283 31.823 -0.525 0.000 0.995 142 V HN 0.683 nan 8.190 nan 0.000 0.467 143 P HA 0.209 nan 4.420 nan 0.000 0.275 143 P C 0.424 177.688 177.300 -0.062 0.000 1.227 143 P CA 0.031 63.066 63.100 -0.109 0.000 0.781 143 P CB 0.657 32.303 31.700 -0.091 0.000 0.906 144 G N 1.628 110.420 108.800 -0.013 0.000 2.257 144 G HA2 0.249 4.199 3.960 -0.017 0.000 0.235 144 G HA3 0.249 4.199 3.960 -0.017 0.000 0.235 144 G C 1.076 176.015 174.900 0.066 0.000 1.225 144 G CA 0.440 45.569 45.100 0.049 0.000 0.878 144 G HN 0.887 nan 8.290 nan 0.000 0.505 145 G N 0.608 109.491 108.800 0.138 0.000 2.213 145 G HA2 0.149 4.099 3.960 -0.017 0.000 0.236 145 G HA3 0.149 4.099 3.960 -0.017 0.000 0.236 145 G C 0.716 175.775 174.900 0.265 0.000 0.991 145 G CA 0.666 45.874 45.100 0.181 0.000 0.629 145 G HN 2.050 nan 8.290 nan 0.000 0.517 146 A N 0.199 123.147 122.820 0.212 0.000 2.388 146 A HA 0.710 5.021 4.320 -0.017 0.000 0.257 146 A C 0.358 178.176 177.584 0.391 0.000 1.095 146 A CA -0.090 52.099 52.037 0.253 0.000 0.791 146 A CB 0.307 19.360 19.000 0.088 0.000 1.029 146 A HN 0.748 nan 8.150 nan 0.000 0.489 147 I N 3.167 123.914 120.570 0.296 0.000 2.312 147 I HA 0.410 4.570 4.170 -0.017 0.000 0.291 147 I C -0.501 175.732 176.117 0.193 0.000 1.031 147 I CA 0.200 61.578 61.300 0.130 0.000 1.293 147 I CB 0.070 37.943 38.000 -0.213 0.000 1.403 147 I HN 0.630 nan 8.210 nan 0.000 0.484 148 F N 4.392 124.269 119.950 -0.122 0.000 2.645 148 F HA 0.976 5.493 4.527 -0.016 0.000 0.310 148 F C -0.272 175.463 175.800 -0.108 0.000 1.102 148 F CA -0.902 57.035 58.000 -0.104 0.000 0.952 148 F CB 1.268 40.216 39.000 -0.087 0.000 1.326 148 F HN 0.408 nan 8.300 nan 0.000 0.456 149 G N 0.023 108.866 108.800 0.072 0.000 2.687 149 G HA2 0.670 4.620 3.960 -0.017 0.000 0.291 149 G HA3 0.670 4.620 3.960 -0.017 0.000 0.291 149 G C -1.954 173.029 174.900 0.137 0.000 1.420 149 G CA -0.601 44.534 45.100 0.059 0.000 0.796 149 G HN 1.404 nan 8.290 nan 0.000 0.485 150 S N -1.262 114.513 115.700 0.125 0.000 2.546 150 S HA 0.865 5.325 4.470 -0.017 0.000 0.274 150 S C -0.410 174.296 174.600 0.176 0.000 1.121 150 S CA 0.247 58.530 58.200 0.138 0.000 0.887 150 S CB 1.752 64.979 63.200 0.045 0.000 1.094 150 S HN 2.025 nan 8.310 nan 0.000 0.474 151 S N 0.804 116.622 115.700 0.197 0.000 2.685 151 S HA 0.896 5.356 4.470 -0.017 0.000 0.282 151 S C -1.297 173.383 174.600 0.133 0.000 1.159 151 S CA -0.796 57.503 58.200 0.164 0.000 0.833 151 S CB 1.216 64.532 63.200 0.193 0.000 1.151 151 S HN 1.177 nan 8.310 nan 0.000 0.485 152 V N 0.700 120.681 119.914 0.112 0.000 2.789 152 V HA 0.816 4.926 4.120 -0.017 0.000 0.311 152 V C 0.346 176.482 176.094 0.070 0.000 1.073 152 V CA -0.615 61.736 62.300 0.085 0.000 0.921 152 V CB 1.646 33.528 31.823 0.097 0.000 1.009 152 V HN 1.342 nan 8.190 nan 0.000 0.426 153 A N 2.472 125.321 122.820 0.048 0.000 2.425 153 A HA 0.657 4.967 4.320 -0.017 0.000 0.249 153 A C 1.386 178.996 177.584 0.044 0.000 1.084 153 A CA 0.474 52.536 52.037 0.041 0.000 0.781 153 A CB 0.672 19.685 19.000 0.022 0.000 1.019 153 A HN 1.465 nan 8.150 nan 0.000 0.490 154 A N 1.799 124.646 122.820 0.045 0.000 1.898 154 A HA 0.378 4.688 4.320 -0.017 0.000 0.216 154 A C 1.170 178.777 177.584 0.039 0.000 1.181 154 A CA 2.290 54.355 52.037 0.047 0.000 0.620 154 A CB -0.771 18.256 19.000 0.045 0.000 0.819 154 A HN 1.378 nan 8.150 nan 0.000 0.442 155 D N -4.087 116.331 120.400 0.030 0.000 2.752 155 D HA 0.609 5.239 4.640 -0.017 0.000 0.313 155 D C 0.444 176.753 176.300 0.015 0.000 1.225 155 D CA 0.026 54.040 54.000 0.023 0.000 0.976 155 D CB 0.173 40.987 40.800 0.023 0.000 1.443 155 D HN 1.779 nan 8.370 nan 0.000 0.515 156 G N -2.139 106.667 108.800 0.011 0.000 2.660 156 G HA2 0.364 4.314 3.960 -0.017 0.000 0.215 156 G HA3 0.364 4.314 3.960 -0.017 0.000 0.215 156 G C 1.220 176.119 174.900 -0.002 0.000 1.345 156 G CA 1.110 46.213 45.100 0.004 0.000 0.877 156 G HN 1.987 nan 8.290 nan 0.000 0.549 157 A N -1.267 121.548 122.820 -0.008 0.000 2.168 157 A HA 0.236 4.546 4.320 -0.017 0.000 0.215 157 A C 1.671 179.242 177.584 -0.022 0.000 1.152 157 A CA 2.322 54.349 52.037 -0.015 0.000 0.716 157 A CB -0.170 18.818 19.000 -0.020 0.000 0.794 157 A HN 0.574 nan 8.150 nan 0.000 0.465 158 D N -0.925 119.463 120.400 -0.020 0.000 2.369 158 D HA 0.188 4.818 4.640 -0.017 0.000 0.211 158 D C 0.835 177.128 176.300 -0.012 0.000 1.077 158 D CA 0.851 54.836 54.000 -0.024 0.000 0.842 158 D CB 0.470 41.254 40.800 -0.028 0.000 0.947 158 D HN 0.341 nan 8.370 nan 0.000 0.509 159 G N 0.869 109.667 108.800 -0.003 0.000 4.740 159 G HA2 0.101 4.051 3.960 -0.017 0.000 0.290 159 G HA3 0.101 4.051 3.960 -0.017 0.000 0.290 159 G C 0.703 175.609 174.900 0.011 0.000 1.333 159 G CA -0.322 44.782 45.100 0.008 0.000 0.923 159 G HN -0.167 nan 8.290 nan 0.000 0.559 160 Q N 0.429 120.230 119.800 0.001 0.000 2.324 160 Q HA 0.169 4.499 4.340 -0.017 0.000 0.207 160 Q C 2.566 178.577 176.000 0.018 0.000 0.928 160 Q CA 0.965 56.773 55.803 0.009 0.000 0.890 160 Q CB 0.290 29.030 28.738 0.003 0.000 1.001 160 Q HN 0.480 nan 8.270 nan 0.000 0.517 161 A N 0.344 123.156 122.820 -0.013 0.000 1.930 161 A HA 0.225 4.535 4.320 -0.017 0.000 0.215 161 A C 1.669 179.314 177.584 0.102 0.000 1.176 161 A CA 1.706 53.736 52.037 -0.013 0.000 0.632 161 A CB -0.463 18.385 19.000 -0.252 0.000 0.819 161 A HN 0.462 nan 8.150 nan 0.000 0.445 162 G N -2.742 106.106 108.800 0.080 0.000 2.176 162 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.253 162 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.253 162 G C 0.099 175.163 174.900 0.273 0.000 0.979 162 G CA 0.955 46.154 45.100 0.165 0.000 0.641 162 G HN 1.835 nan 8.290 nan 0.000 0.530 163 Y N -2.264 118.090 120.300 0.090 0.000 2.725 163 Y HA 0.790 5.327 4.550 -0.022 0.000 0.333 163 Y C -0.599 175.358 175.900 0.095 0.000 1.242 163 Y CA -0.926 57.227 58.100 0.089 0.000 1.059 163 Y CB 0.868 39.383 38.460 0.091 0.000 1.306 163 Y HN 0.658 nan 8.280 nan 0.000 0.454 164 S N 1.699 117.492 115.700 0.156 0.000 2.614 164 S HA 0.638 5.098 4.470 -0.017 0.000 0.288 164 S C -2.228 172.495 174.600 0.206 0.000 1.137 164 S CA -0.545 57.703 58.200 0.080 0.000 0.992 164 S CB 1.083 64.368 63.200 0.141 0.000 1.026 164 S HN 0.845 nan 8.310 nan 0.000 0.486 165 L N 7.114 128.388 121.223 0.085 0.000 2.307 165 L HA 0.882 5.212 4.340 -0.017 0.000 0.284 165 L C -0.691 176.148 176.870 -0.051 0.000 1.023 165 L CA -0.335 54.487 54.840 -0.030 0.000 0.810 165 L CB 1.409 43.242 42.059 -0.376 0.000 1.231 165 L HN 0.580 nan 8.230 nan 0.000 0.423 166 V N 0.919 120.900 119.914 0.111 0.000 3.159 166 V HA 0.746 4.856 4.120 -0.017 0.000 0.308 166 V C -0.452 175.739 176.094 0.162 0.000 1.190 166 V CA -0.630 61.693 62.300 0.039 0.000 1.037 166 V CB 1.843 33.818 31.823 0.254 0.000 1.060 166 V HN 0.719 nan 8.190 nan 0.000 0.437 167 S N 0.664 116.335 115.700 -0.049 0.000 2.462 167 S HA 0.686 5.146 4.470 -0.017 0.000 0.294 167 S C -0.408 174.114 174.600 -0.131 0.000 1.144 167 S CA -0.370 57.878 58.200 0.080 0.000 1.088 167 S CB 0.863 64.183 63.200 0.200 0.000 1.009 167 S HN 0.986 nan 8.310 nan 0.000 0.484 168 C N 3.770 122.928 119.300 -0.237 0.000 2.435 168 C HA 0.695 5.145 4.460 -0.017 0.000 0.333 168 C C -0.125 174.712 174.990 -0.254 0.000 1.202 168 C CA -0.840 57.898 59.018 -0.467 0.000 1.830 168 C CB -0.133 27.112 27.740 -0.824 0.000 2.326 168 C HN 0.765 nan 8.230 nan 0.000 0.507 169 I N 2.130 122.574 120.570 -0.209 0.000 2.512 169 I HA 0.379 4.539 4.170 -0.017 0.000 0.287 169 I C -0.837 175.264 176.117 -0.027 0.000 1.069 169 I CA -0.296 60.964 61.300 -0.067 0.000 1.056 169 I CB 1.606 39.582 38.000 -0.040 0.000 1.229 169 I HN 0.310 nan 8.210 nan 0.000 0.429 170 V N 4.584 124.528 119.914 0.051 0.000 2.398 170 V HA 0.594 4.704 4.120 -0.017 0.000 0.286 170 V C -0.085 176.096 176.094 0.144 0.000 1.026 170 V CA -0.358 62.007 62.300 0.109 0.000 0.868 170 V CB 1.601 33.545 31.823 0.202 0.000 0.982 170 V HN 0.764 nan 8.190 nan 0.000 0.443 171 S N 6.284 122.055 115.700 0.118 0.000 2.649 171 S HA 0.608 5.068 4.470 -0.017 0.000 0.274 171 S C -2.873 171.782 174.600 0.091 0.000 1.176 171 S CA -1.042 57.237 58.200 0.131 0.000 0.988 171 S CB 2.079 65.363 63.200 0.140 0.000 1.071 171 S HN 0.499 nan 8.310 nan 0.000 0.478 172 P HA 0.200 nan 4.420 nan 0.000 0.269 172 P C 0.520 177.887 177.300 0.110 0.000 1.211 172 P CA 0.078 63.235 63.100 0.095 0.000 0.781 172 P CB 0.199 31.934 31.700 0.058 0.000 0.877 173 G N 0.471 109.342 108.800 0.118 0.000 2.699 173 G HA2 0.197 4.147 3.960 -0.017 0.000 0.246 173 G HA3 0.197 4.147 3.960 -0.017 0.000 0.246 173 G C -0.905 174.084 174.900 0.149 0.000 1.219 173 G CA -0.399 44.793 45.100 0.153 0.000 0.866 173 G HN 0.424 nan 8.290 nan 0.000 0.572 174 F N 0.873 120.847 119.950 0.040 0.000 2.412 174 F HA 0.439 4.956 4.527 -0.016 0.000 0.348 174 F C 0.005 175.800 175.800 -0.009 0.000 1.102 174 F CA -0.468 57.533 58.000 0.001 0.000 1.196 174 F CB 1.253 40.223 39.000 -0.050 0.000 1.144 174 F HN 0.349 nan 8.300 nan 0.000 0.541 175 D N 4.613 124.575 120.400 -0.732 0.000 2.990 175 D HA 0.063 4.693 4.640 -0.017 0.000 0.227 175 D C -0.063 175.871 176.300 -0.610 0.000 1.249 175 D CA -0.336 53.421 54.000 -0.404 0.000 0.891 175 D CB 1.117 41.830 40.800 -0.144 0.000 1.647 175 D HN 0.565 nan 8.370 nan 0.000 0.530 176 Y N 2.174 122.332 120.300 -0.238 0.000 2.403 176 Y HA -0.056 4.487 4.550 -0.011 0.000 0.291 176 Y C 2.296 178.172 175.900 -0.040 0.000 1.143 176 Y CA 1.104 59.140 58.100 -0.106 0.000 1.257 176 Y CB 0.127 38.604 38.460 0.029 0.000 0.984 176 Y HN 0.325 nan 8.280 nan 0.000 0.550 177 R N -0.108 120.425 120.500 0.055 0.000 2.241 177 R HA -0.109 4.221 4.340 -0.017 0.000 0.224 177 R C 0.322 176.618 176.300 -0.006 0.000 1.101 177 R CA 1.313 57.433 56.100 0.033 0.000 0.995 177 R CB -0.070 30.238 30.300 0.012 0.000 0.870 177 R HN 0.368 nan 8.270 nan 0.000 0.463 178 D N -0.624 119.726 120.400 -0.084 0.000 2.440 178 D HA -0.006 4.624 4.640 -0.017 0.000 0.216 178 D C -0.659 175.630 176.300 -0.018 0.000 1.150 178 D CA -0.030 53.929 54.000 -0.069 0.000 0.832 178 D CB 0.196 40.932 40.800 -0.106 0.000 0.992 178 D HN 0.038 nan 8.370 nan 0.000 0.502 179 F N 2.515 122.381 119.950 -0.139 0.000 2.371 179 F HA 0.271 4.787 4.527 -0.020 0.000 0.363 179 F C 0.035 175.856 175.800 0.034 0.000 1.122 179 F CA -0.829 57.175 58.000 0.006 0.000 1.129 179 F CB 0.886 39.947 39.000 0.101 0.000 1.173 179 F HN -0.292 nan 8.300 nan 0.000 0.489 180 E N 6.787 126.689 120.200 -0.497 0.000 2.176 180 E HA 0.431 4.771 4.350 -0.017 0.000 0.267 180 E C -1.670 174.390 176.600 -0.900 0.000 0.893 180 E CA -0.994 55.050 56.400 -0.594 0.000 0.761 180 E CB 1.487 30.922 29.700 -0.442 0.000 1.133 180 E HN 0.682 nan 8.360 nan 0.000 0.409 181 I N 4.385 124.490 120.570 -0.775 0.000 2.525 181 I HA 0.473 4.633 4.170 -0.017 0.000 0.301 181 I C -1.564 174.234 176.117 -0.532 0.000 0.992 181 I CA -0.465 60.539 61.300 -0.494 0.000 1.162 181 I CB 0.780 38.713 38.000 -0.111 0.000 1.332 181 I HN 0.526 nan 8.210 nan 0.000 0.458 182 F N 3.358 123.328 119.950 0.034 0.000 2.575 182 F HA 0.701 5.216 4.527 -0.019 0.000 0.330 182 F C 0.396 176.247 175.800 0.085 0.000 1.056 182 F CA -0.522 57.497 58.000 0.032 0.000 0.964 182 F CB 2.042 41.042 39.000 0.001 0.000 1.258 182 F HN 0.508 nan 8.300 nan 0.000 0.484 183 T N -2.399 112.311 114.554 0.259 0.000 2.924 183 T HA 0.322 4.662 4.350 -0.017 0.000 0.291 183 T C 0.312 175.090 174.700 0.130 0.000 1.045 183 T CA -0.708 61.498 62.100 0.176 0.000 1.015 183 T CB 1.886 70.819 68.868 0.108 0.000 1.103 183 T HN 0.666 nan 8.240 nan 0.000 0.496 184 Q N 0.496 120.353 119.800 0.096 0.000 2.050 184 Q HA -0.065 4.265 4.340 -0.017 0.000 0.202 184 Q C 2.625 178.643 176.000 0.031 0.000 0.980 184 Q CA 1.701 57.537 55.803 0.055 0.000 0.840 184 Q CB -0.569 28.197 28.738 0.046 0.000 0.898 184 Q HN 0.906 nan 8.270 nan 0.000 0.424 185 A N 1.046 123.885 122.820 0.031 0.000 1.873 185 A HA -0.326 3.984 4.320 -0.017 0.000 0.218 185 A C 2.034 179.618 177.584 0.001 0.000 1.193 185 A CA 1.886 53.931 52.037 0.012 0.000 0.629 185 A CB -0.827 18.181 19.000 0.013 0.000 0.826 185 A HN 0.449 nan 8.150 nan 0.000 0.447 186 Q N -0.523 119.290 119.800 0.021 0.000 2.045 186 Q HA -0.209 4.121 4.340 -0.017 0.000 0.206 186 Q C 2.071 178.042 176.000 -0.048 0.000 0.991 186 Q CA 2.054 57.866 55.803 0.015 0.000 0.851 186 Q CB -0.265 28.529 28.738 0.094 0.000 0.911 186 Q HN 0.684 nan 8.270 nan 0.000 0.418 187 L N -0.128 121.070 121.223 -0.042 0.000 2.141 187 L HA -0.165 4.165 4.340 -0.017 0.000 0.209 187 L C 2.509 179.316 176.870 -0.106 0.000 1.094 187 L CA 0.490 55.262 54.840 -0.114 0.000 0.763 187 L CB -0.273 41.744 42.059 -0.070 0.000 0.908 187 L HN 0.371 nan 8.230 nan 0.000 0.437 188 M N -0.740 118.826 119.600 -0.057 0.000 2.446 188 M HA -0.146 4.324 4.480 -0.017 0.000 0.263 188 M C 1.940 178.194 176.300 -0.077 0.000 1.066 188 M CA 1.339 56.610 55.300 -0.047 0.000 1.087 188 M CB -0.770 31.815 32.600 -0.025 0.000 1.406 188 M HN 0.237 nan 8.290 nan 0.000 0.459 189 E N -0.396 119.738 120.200 -0.110 0.000 2.230 189 E HA 0.060 4.400 4.350 -0.017 0.000 0.192 189 E C 2.106 178.592 176.600 -0.189 0.000 0.987 189 E CA 0.738 57.068 56.400 -0.118 0.000 0.841 189 E CB 0.262 29.902 29.700 -0.099 0.000 0.783 189 E HN 0.479 nan 8.360 nan 0.000 0.481 190 L N -0.937 120.077 121.223 -0.347 0.000 2.349 190 L HA 0.030 4.360 4.340 -0.017 0.000 0.200 190 L C 0.351 176.907 176.870 -0.523 0.000 1.064 190 L CA 0.473 54.943 54.840 -0.617 0.000 0.821 190 L CB 0.351 41.681 42.059 -1.214 0.000 1.027 190 L HN 0.031 nan 8.230 nan 0.000 0.476 191 Y N -0.475 119.790 120.300 -0.058 0.000 2.525 191 Y HA 0.287 4.828 4.550 -0.016 0.000 0.365 191 Y C -1.779 174.083 175.900 -0.065 0.000 0.929 191 Y CA -3.180 54.896 58.100 -0.040 0.000 1.196 191 Y CB -0.579 37.894 38.460 0.021 0.000 1.232 191 Y HN 0.030 nan 8.280 nan 0.000 0.613 192 P HA -0.165 nan 4.420 nan 0.000 0.230 192 P C 1.146 178.418 177.300 -0.046 0.000 1.158 192 P CA 1.077 64.167 63.100 -0.016 0.000 0.769 192 P CB 0.428 32.111 31.700 -0.029 0.000 0.807 193 Q N -0.436 119.296 119.800 -0.114 0.000 2.291 193 Q HA -0.167 4.163 4.340 -0.017 0.000 0.205 193 Q C 0.709 176.567 176.000 -0.237 0.000 0.970 193 Q CA 1.408 57.088 55.803 -0.205 0.000 0.876 193 Q CB -1.187 27.363 28.738 -0.314 0.000 0.935 193 Q HN 0.439 nan 8.270 nan 0.000 0.455 194 H N 0.830 119.891 119.070 -0.015 0.000 2.524 194 H HA 0.221 4.768 4.556 -0.015 0.000 0.299 194 H C 1.099 176.362 175.328 -0.109 0.000 1.074 194 H CA 0.119 56.112 56.048 -0.092 0.000 1.115 194 H CB 0.315 29.997 29.762 -0.134 0.000 1.522 194 H HN 0.524 nan 8.280 nan 0.000 0.543 195 E N 1.304 121.513 120.200 0.016 0.000 2.130 195 E HA -0.189 4.151 4.350 -0.017 0.000 0.196 195 E C 2.094 178.681 176.600 -0.022 0.000 0.998 195 E CA 1.125 57.523 56.400 -0.004 0.000 0.806 195 E CB 0.294 29.990 29.700 -0.007 0.000 0.738 195 E HN 0.452 nan 8.360 nan 0.000 0.459 196 A N 0.431 123.236 122.820 -0.025 0.000 1.898 196 A HA -0.123 4.187 4.320 -0.017 0.000 0.216 196 A C 2.381 179.918 177.584 -0.080 0.000 1.181 196 A CA 1.363 53.382 52.037 -0.030 0.000 0.620 196 A CB -0.748 18.253 19.000 0.002 0.000 0.819 196 A HN 0.293 nan 8.150 nan 0.000 0.442 197 V N 0.027 119.837 119.914 -0.174 0.000 2.453 197 V HA -0.173 3.937 4.120 -0.017 0.000 0.247 197 V C 2.246 178.220 176.094 -0.199 0.000 1.048 197 V CA 1.921 64.052 62.300 -0.281 0.000 1.049 197 V CB -0.393 31.023 31.823 -0.679 0.000 0.672 197 V HN 0.566 nan 8.190 nan 0.000 0.457 198 I N -0.311 120.180 120.570 -0.130 0.000 2.163 198 I HA -0.232 3.928 4.170 -0.017 0.000 0.240 198 I C 2.551 178.643 176.117 -0.042 0.000 1.081 198 I CA 1.802 63.059 61.300 -0.073 0.000 1.353 198 I CB -0.435 37.547 38.000 -0.031 0.000 1.054 198 I HN 0.217 nan 8.210 nan 0.000 0.407 199 K N 0.175 120.556 120.400 -0.032 0.000 2.209 199 K HA -0.234 4.076 4.320 -0.017 0.000 0.204 199 K C 2.122 178.712 176.600 -0.015 0.000 1.048 199 K CA 1.162 57.443 56.287 -0.010 0.000 0.940 199 K CB -0.123 32.374 32.500 -0.004 0.000 0.729 199 K HN 0.390 nan 8.250 nan 0.000 0.451 200 Q N -0.164 119.604 119.800 -0.054 0.000 2.062 200 Q HA -0.056 4.274 4.340 -0.017 0.000 0.196 200 Q C 1.606 177.542 176.000 -0.106 0.000 0.967 200 Q CA 1.043 56.800 55.803 -0.077 0.000 0.832 200 Q CB 0.348 29.016 28.738 -0.117 0.000 0.899 200 Q HN 0.149 nan 8.270 nan 0.000 0.442 201 M N -0.767 118.745 119.600 -0.146 0.000 2.379 201 M HA 0.346 4.816 4.480 -0.017 0.000 0.265 201 M C 0.127 176.399 176.300 -0.048 0.000 1.095 201 M CA 0.072 55.259 55.300 -0.189 0.000 1.075 201 M CB 0.577 32.989 32.600 -0.313 0.000 1.443 201 M HN 0.076 nan 8.290 nan 0.000 0.519 202 A N 0.091 122.923 122.820 0.021 0.000 2.306 202 A HA 0.519 4.829 4.320 -0.017 0.000 0.314 202 A C -1.004 176.666 177.584 0.144 0.000 1.164 202 A CA -0.447 51.644 52.037 0.089 0.000 0.822 202 A CB 0.118 19.166 19.000 0.081 0.000 1.130 202 A HN 0.263 nan 8.150 nan 0.000 0.496 203 Y N 0.870 121.222 120.300 0.086 0.000 2.881 203 Y HA 0.254 4.795 4.550 -0.016 0.000 0.335 203 Y C 1.413 177.300 175.900 -0.020 0.000 1.263 203 Y CA 1.435 59.474 58.100 -0.101 0.000 1.572 203 Y CB -0.132 38.223 38.460 -0.175 0.000 1.237 203 Y HN 0.912 nan 8.280 nan 0.000 0.568 204 E N 0.000 120.300 120.200 0.167 0.000 2.725 204 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 204 E CA 0.000 56.456 56.400 0.093 0.000 0.976 204 E CB 0.000 29.744 29.700 0.073 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440