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 1qva_1_A DATA FIRST_RESID 11 DATA SEQUENCE QIQTNYQKVV YKFDDMELDE QLLRGVFGYG FEEPSAIQQR AIMPIIEGHD DATA SEQUENCE VLAQAQSGTG KTGTFSIAAL QRIDTSVKAP QALMLAPTRE LALQIQKVVM DATA SEQUENCE ALAFHMDIKV HACIGGTSFV EDAEGLRDAQ IVVGTPGRVF DNIQRRRFRT DATA SEQUENCE DKIKMFILDE ADEMLSSGFK EQIYQIFTLL PPTTQVVLLS ATMPNDVLEV DATA SEQUENCE TTKFMRNPVR ILV 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.013 176.000 0.022 0.000 1.003 11 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 11 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 12 I N 1.528 122.113 120.570 0.025 0.000 2.713 12 I HA 0.573 4.743 4.170 0.000 0.000 0.300 12 I C 0.152 176.282 176.117 0.022 0.000 1.009 12 I CA -0.667 60.647 61.300 0.023 0.000 1.305 12 I CB 1.863 39.877 38.000 0.024 0.000 1.430 12 I HN 0.592 nan 8.210 nan 0.000 0.546 13 Q N 2.803 122.615 119.800 0.021 0.000 2.285 13 Q HA 0.473 4.813 4.340 0.000 0.000 0.269 13 Q C -1.268 174.746 176.000 0.023 0.000 1.030 13 Q CA -0.434 55.381 55.803 0.020 0.000 0.788 13 Q CB 2.233 30.982 28.738 0.018 0.000 1.266 13 Q HN 0.722 nan 8.270 nan 0.000 0.438 14 T N 1.316 115.887 114.554 0.027 0.000 2.900 14 T HA 0.364 4.714 4.350 0.000 0.000 0.303 14 T C -0.491 174.233 174.700 0.041 0.000 1.142 14 T CA -0.574 61.549 62.100 0.039 0.000 1.007 14 T CB 0.860 69.762 68.868 0.057 0.000 1.156 14 T HN 0.773 nan 8.240 nan 0.000 0.490 15 N N 1.843 120.574 118.700 0.051 0.000 2.235 15 N HA 0.135 4.875 4.740 0.000 0.000 0.209 15 N C -0.737 174.811 175.510 0.063 0.000 1.122 15 N CA -0.322 52.752 53.050 0.040 0.000 0.845 15 N CB -0.199 38.306 38.487 0.031 0.000 1.004 15 N HN 0.518 nan 8.380 nan 0.000 0.499 16 Y N 2.250 122.508 120.300 -0.069 0.000 2.334 16 Y HA 0.241 4.791 4.550 0.000 0.000 0.336 16 Y C 0.388 176.245 175.900 -0.072 0.000 0.960 16 Y CA -1.005 57.037 58.100 -0.097 0.000 1.164 16 Y CB 1.282 39.667 38.460 -0.124 0.000 1.155 16 Y HN 0.162 nan 8.280 nan 0.000 0.478 17 Q N 4.538 124.109 119.800 -0.382 0.000 2.242 17 Q HA 0.200 4.540 4.340 0.000 0.000 0.246 17 Q C -0.765 175.053 176.000 -0.302 0.000 0.883 17 Q CA -0.158 55.488 55.803 -0.262 0.000 0.984 17 Q CB 0.232 28.860 28.738 -0.182 0.000 1.096 17 Q HN 0.490 nan 8.270 nan 0.000 0.452 18 K N 0.907 121.073 120.400 -0.389 0.000 2.507 18 K HA 0.464 4.784 4.320 0.000 0.000 0.252 18 K C -1.637 174.943 176.600 -0.032 0.000 0.943 18 K CA -0.548 55.610 56.287 -0.216 0.000 0.808 18 K CB 2.128 34.456 32.500 -0.286 0.000 1.142 18 K HN 0.020 nan 8.250 nan 0.000 0.426 19 V N 3.982 123.831 119.914 -0.108 0.000 2.628 19 V HA 0.486 4.606 4.120 0.000 0.000 0.306 19 V C -0.708 175.164 176.094 -0.371 0.000 1.045 19 V CA -0.871 61.281 62.300 -0.246 0.000 0.905 19 V CB 1.902 33.508 31.823 -0.362 0.000 0.997 19 V HN 0.492 nan 8.190 nan 0.000 0.436 20 V N 4.799 124.464 119.914 -0.415 0.000 2.483 20 V HA 0.343 4.463 4.120 0.000 0.000 0.297 20 V C -0.479 175.354 176.094 -0.436 0.000 1.027 20 V CA -0.371 61.732 62.300 -0.328 0.000 0.855 20 V CB 1.429 33.165 31.823 -0.145 0.000 0.995 20 V HN 0.875 nan 8.190 nan 0.000 0.424 21 Y N 2.434 122.690 120.300 -0.074 0.000 2.466 21 Y HA 0.377 4.927 4.550 0.000 0.000 0.272 21 Y C 0.787 176.600 175.900 -0.146 0.000 1.169 21 Y CA -0.220 57.819 58.100 -0.102 0.000 1.285 21 Y CB 0.577 39.004 38.460 -0.055 0.000 1.078 21 Y HN 0.376 nan 8.280 nan 0.000 0.523 22 K N -0.829 119.557 120.400 -0.025 0.000 2.482 22 K HA 0.304 4.624 4.320 0.000 0.000 0.251 22 K C -0.289 176.284 176.600 -0.045 0.000 0.936 22 K CA -0.554 55.714 56.287 -0.031 0.000 0.791 22 K CB 0.734 33.290 32.500 0.094 0.000 1.213 22 K HN -0.097 nan 8.250 nan 0.000 0.428 23 F N 0.500 120.513 119.950 0.104 0.000 2.250 23 F HA -0.206 4.321 4.527 0.000 0.000 0.301 23 F C 0.879 176.703 175.800 0.041 0.000 1.077 23 F CA 1.309 59.321 58.000 0.020 0.000 1.348 23 F CB 0.067 39.017 39.000 -0.084 0.000 1.040 23 F HN 0.671 nan 8.300 nan 0.000 0.509 24 D N -0.609 119.967 120.400 0.293 0.000 2.310 24 D HA -0.132 4.509 4.640 0.000 0.000 0.212 24 D C 1.210 177.589 176.300 0.132 0.000 0.965 24 D CA 0.969 55.099 54.000 0.217 0.000 0.879 24 D CB -0.168 40.771 40.800 0.232 0.000 0.921 24 D HN 0.236 nan 8.370 nan 0.000 0.510 25 D N -0.464 120.000 120.400 0.106 0.000 2.349 25 D HA 0.124 4.764 4.640 0.000 0.000 0.214 25 D C 1.190 177.523 176.300 0.055 0.000 1.063 25 D CA 0.136 54.178 54.000 0.070 0.000 0.847 25 D CB 0.276 41.111 40.800 0.057 0.000 0.933 25 D HN 0.288 nan 8.370 nan 0.000 0.513 26 M N -0.143 119.497 119.600 0.067 0.000 2.495 26 M HA 0.054 4.534 4.480 0.000 0.000 0.237 26 M C -0.169 176.163 176.300 0.054 0.000 1.131 26 M CA 0.274 55.608 55.300 0.057 0.000 1.032 26 M CB 0.217 32.862 32.600 0.075 0.000 1.513 26 M HN -0.151 nan 8.290 nan 0.000 0.488 27 E N 0.489 120.722 120.200 0.055 0.000 2.360 27 E HA -0.210 4.141 4.350 0.000 0.000 0.238 27 E C -0.609 176.012 176.600 0.035 0.000 1.186 27 E CA -0.147 56.280 56.400 0.045 0.000 0.719 27 E CB -1.538 28.187 29.700 0.041 0.000 1.236 27 E HN 0.263 nan 8.360 nan 0.000 0.386 28 L N 0.992 122.234 121.223 0.032 0.000 2.474 28 L HA 0.077 4.418 4.340 0.000 0.000 0.259 28 L C 1.049 177.922 176.870 0.005 0.000 1.232 28 L CA 0.628 55.474 54.840 0.010 0.000 0.821 28 L CB 0.315 42.363 42.059 -0.018 0.000 1.108 28 L HN 0.104 nan 8.230 nan 0.000 0.495 29 D N 0.296 120.694 120.400 -0.004 0.000 2.351 29 D HA -0.011 4.629 4.640 0.000 0.000 0.251 29 D C 0.628 176.925 176.300 -0.005 0.000 1.137 29 D CA -0.278 53.722 54.000 0.000 0.000 0.879 29 D CB 1.232 42.033 40.800 0.001 0.000 1.181 29 D HN 0.519 nan 8.370 nan 0.000 0.448 30 E N 2.877 123.079 120.200 0.004 0.000 2.068 30 E HA -0.297 4.054 4.350 0.000 0.000 0.207 30 E C 1.797 178.395 176.600 -0.004 0.000 1.032 30 E CA 1.611 58.014 56.400 0.004 0.000 0.839 30 E CB -0.231 29.474 29.700 0.007 0.000 0.758 30 E HN 0.511 nan 8.360 nan 0.000 0.457 31 Q N -0.098 119.707 119.800 0.009 0.000 2.096 31 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 31 Q C 2.369 178.403 176.000 0.056 0.000 0.982 31 Q CA 1.060 56.887 55.803 0.040 0.000 0.850 31 Q CB -0.643 28.128 28.738 0.055 0.000 0.901 31 Q HN 0.327 nan 8.270 nan 0.000 0.422 32 L N 0.512 121.743 121.223 0.013 0.000 2.017 32 L HA -0.146 4.194 4.340 0.000 0.000 0.208 32 L C 2.146 178.967 176.870 -0.082 0.000 1.073 32 L CA 1.400 56.229 54.840 -0.019 0.000 0.745 32 L CB -0.980 41.055 42.059 -0.039 0.000 0.894 32 L HN 0.217 nan 8.230 nan 0.000 0.432 33 L N -0.096 121.057 121.223 -0.116 0.000 2.081 33 L HA -0.227 4.113 4.340 0.000 0.000 0.212 33 L C 2.686 179.414 176.870 -0.238 0.000 1.080 33 L CA 1.791 56.478 54.840 -0.255 0.000 0.754 33 L CB -0.712 41.257 42.059 -0.149 0.000 0.893 33 L HN 0.303 nan 8.230 nan 0.000 0.433 34 R N -0.928 119.545 120.500 -0.044 0.000 2.096 34 R HA -0.089 4.251 4.340 0.000 0.000 0.235 34 R C 2.205 178.613 176.300 0.181 0.000 1.127 34 R CA 1.081 57.207 56.100 0.043 0.000 0.968 34 R CB -0.871 29.339 30.300 -0.151 0.000 0.861 34 R HN 0.581 nan 8.270 nan 0.000 0.440 35 G N 0.576 109.496 108.800 0.201 0.000 2.421 35 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 35 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 35 G C 1.481 176.440 174.900 0.098 0.000 1.171 35 G CA 0.751 45.970 45.100 0.198 0.000 0.775 35 G HN 0.112 nan 8.290 nan 0.000 0.543 36 V N 0.648 120.513 119.914 -0.080 0.000 2.255 36 V HA -0.171 3.949 4.120 0.000 0.000 0.247 36 V C 2.558 178.657 176.094 0.009 0.000 1.051 36 V CA 1.754 63.961 62.300 -0.155 0.000 1.018 36 V CB -0.692 30.698 31.823 -0.723 0.000 0.641 36 V HN 0.279 nan 8.190 nan 0.000 0.445 37 F N 1.437 121.415 119.950 0.046 0.000 2.206 37 F HA 0.087 4.614 4.527 0.000 0.000 0.298 37 F C 2.450 178.296 175.800 0.078 0.000 1.090 37 F CA 0.931 58.973 58.000 0.071 0.000 1.323 37 F CB -1.589 37.447 39.000 0.061 0.000 1.028 37 F HN 0.190 nan 8.300 nan 0.000 0.492 38 G N -1.773 107.200 108.800 0.289 0.000 2.448 38 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 38 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 38 G C 1.606 176.596 174.900 0.150 0.000 1.127 38 G CA 0.486 45.719 45.100 0.222 0.000 0.766 38 G HN 0.481 nan 8.290 nan 0.000 0.552 39 Y N 0.544 120.837 120.300 -0.013 0.000 2.544 39 Y HA 0.284 4.835 4.550 0.000 0.000 0.286 39 Y C 1.997 177.763 175.900 -0.224 0.000 1.141 39 Y CA 0.650 58.665 58.100 -0.141 0.000 1.299 39 Y CB 0.448 38.808 38.460 -0.167 0.000 1.030 39 Y HN 0.289 nan 8.280 nan 0.000 0.543 40 G N -0.788 107.912 108.800 -0.167 0.000 2.192 40 G HA2 -0.246 3.714 3.960 0.000 0.000 0.193 40 G HA3 -0.246 3.714 3.960 0.000 0.000 0.193 40 G C -0.015 174.808 174.900 -0.128 0.000 0.999 40 G CA -0.390 44.571 45.100 -0.230 0.000 0.659 40 G HN 0.213 nan 8.290 nan 0.000 0.503 41 F N 1.252 121.245 119.950 0.072 0.000 2.484 41 F HA 0.463 4.990 4.527 0.000 0.000 0.360 41 F C 1.520 177.520 175.800 0.332 0.000 1.101 41 F CA -0.098 57.996 58.000 0.157 0.000 1.251 41 F CB 0.884 39.887 39.000 0.005 0.000 1.132 41 F HN -0.033 nan 8.300 nan 0.000 0.570 42 E N 1.782 122.330 120.200 0.581 0.000 2.307 42 E HA 0.046 4.396 4.350 0.000 0.000 0.192 42 E C -0.205 176.743 176.600 0.581 0.000 0.967 42 E CA 0.397 57.081 56.400 0.472 0.000 1.042 42 E CB 0.074 29.917 29.700 0.238 0.000 1.126 42 E HN 0.736 nan 8.360 nan 0.000 0.484 43 E N 1.313 121.757 120.200 0.407 0.000 2.288 43 E HA 0.528 4.878 4.350 0.000 0.000 0.268 43 E C -2.783 173.821 176.600 0.007 0.000 0.885 43 E CA -2.428 54.071 56.400 0.166 0.000 0.767 43 E CB 1.895 31.652 29.700 0.094 0.000 1.220 43 E HN -0.256 nan 8.360 nan 0.000 0.427 44 P HA -0.024 nan 4.420 nan 0.000 0.266 44 P C -0.412 176.822 177.300 -0.109 0.000 1.195 44 P CA -0.048 62.773 63.100 -0.465 0.000 0.768 44 P CB 0.758 32.042 31.700 -0.693 0.000 0.838 45 S N 1.724 117.409 115.700 -0.025 0.000 2.641 45 S HA 0.388 4.858 4.470 0.000 0.000 0.261 45 S C 1.505 176.104 174.600 -0.001 0.000 1.257 45 S CA -0.017 58.200 58.200 0.028 0.000 0.983 45 S CB 0.229 63.467 63.200 0.064 0.000 0.990 45 S HN 0.452 nan 8.310 nan 0.000 0.572 46 A N 0.219 123.054 122.820 0.024 0.000 1.908 46 A HA -0.040 4.280 4.320 0.000 0.000 0.218 46 A C 2.013 179.595 177.584 -0.004 0.000 1.181 46 A CA 1.407 53.456 52.037 0.020 0.000 0.627 46 A CB -0.979 18.043 19.000 0.036 0.000 0.818 46 A HN 0.696 nan 8.150 nan 0.000 0.445 47 I N -0.281 120.290 120.570 0.001 0.000 2.353 47 I HA -0.179 3.991 4.170 0.000 0.000 0.248 47 I C 2.554 178.651 176.117 -0.033 0.000 1.119 47 I CA 1.314 62.611 61.300 -0.006 0.000 1.417 47 I CB -0.525 37.484 38.000 0.016 0.000 1.078 47 I HN 0.392 nan 8.210 nan 0.000 0.421 48 Q N -0.351 119.421 119.800 -0.046 0.000 2.124 48 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 48 Q C 2.105 178.028 176.000 -0.128 0.000 0.977 48 Q CA 1.376 57.130 55.803 -0.082 0.000 0.850 48 Q CB -0.162 28.518 28.738 -0.097 0.000 0.901 48 Q HN 0.568 nan 8.270 nan 0.000 0.429 49 Q N -0.252 119.459 119.800 -0.148 0.000 2.364 49 Q HA -0.104 4.236 4.340 0.000 0.000 0.209 49 Q C 1.504 177.402 176.000 -0.171 0.000 0.977 49 Q CA 0.961 56.635 55.803 -0.216 0.000 0.885 49 Q CB 0.186 28.769 28.738 -0.259 0.000 0.941 49 Q HN 0.238 nan 8.270 nan 0.000 0.464 50 R N -1.437 119.000 120.500 -0.104 0.000 2.257 50 R HA 0.258 4.598 4.340 0.000 0.000 0.195 50 R C 1.656 177.895 176.300 -0.101 0.000 0.921 50 R CA 0.670 56.734 56.100 -0.061 0.000 1.069 50 R CB 0.347 30.630 30.300 -0.027 0.000 1.115 50 R HN 0.057 nan 8.270 nan 0.000 0.571 51 A N 0.813 123.575 122.820 -0.096 0.000 2.095 51 A HA 0.154 4.474 4.320 0.000 0.000 0.212 51 A C 1.905 179.423 177.584 -0.110 0.000 1.162 51 A CA 0.256 52.227 52.037 -0.110 0.000 0.753 51 A CB -0.070 18.902 19.000 -0.046 0.000 0.840 51 A HN 0.061 nan 8.150 nan 0.000 0.468 52 I N -0.466 120.053 120.570 -0.085 0.000 2.163 52 I HA -0.249 3.921 4.170 0.000 0.000 0.240 52 I C 2.470 178.551 176.117 -0.061 0.000 1.081 52 I CA 1.157 62.425 61.300 -0.053 0.000 1.353 52 I CB -0.258 37.727 38.000 -0.026 0.000 1.054 52 I HN 0.233 nan 8.210 nan 0.000 0.407 53 M N 0.321 119.873 119.600 -0.079 0.000 2.175 53 M HA -0.063 4.417 4.480 0.000 0.000 0.264 53 M C -0.405 175.828 176.300 -0.112 0.000 1.063 53 M CA 1.646 56.921 55.300 -0.042 0.000 1.119 53 M CB -2.354 30.274 32.600 0.046 0.000 1.377 53 M HN 0.091 nan 8.290 nan 0.000 0.415 54 P HA -0.092 nan 4.420 nan 0.000 0.217 54 P C 1.854 179.118 177.300 -0.059 0.000 1.150 54 P CA 1.350 64.192 63.100 -0.431 0.000 0.832 54 P CB -0.079 31.070 31.700 -0.917 0.000 0.787 55 I N -0.318 120.211 120.570 -0.069 0.000 2.133 55 I HA -0.203 3.967 4.170 0.000 0.000 0.238 55 I C 2.681 178.813 176.117 0.025 0.000 1.074 55 I CA 1.269 62.571 61.300 0.003 0.000 1.342 55 I CB -0.758 37.249 38.000 0.011 0.000 1.053 55 I HN -0.209 nan 8.210 nan 0.000 0.404 56 I N 0.806 121.387 120.570 0.017 0.000 2.236 56 I HA -0.326 3.844 4.170 0.000 0.000 0.249 56 I C 1.985 178.124 176.117 0.037 0.000 1.102 56 I CA 1.662 62.978 61.300 0.027 0.000 1.365 56 I CB -0.418 37.598 38.000 0.026 0.000 1.051 56 I HN 0.301 nan 8.210 nan 0.000 0.420 57 E N 0.024 120.262 120.200 0.063 0.000 2.511 57 E HA 0.031 4.381 4.350 0.000 0.000 0.196 57 E C 1.482 178.067 176.600 -0.025 0.000 1.066 57 E CA 0.556 56.999 56.400 0.072 0.000 0.871 57 E CB 0.207 30.026 29.700 0.198 0.000 0.863 57 E HN 0.621 nan 8.360 nan 0.000 0.520 58 G N 0.841 109.631 108.800 -0.018 0.000 2.213 58 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 58 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 58 G C -0.105 174.737 174.900 -0.096 0.000 0.991 58 G CA -0.031 45.024 45.100 -0.075 0.000 0.629 58 G HN 0.385 nan 8.290 nan 0.000 0.517 59 H N 1.686 120.760 119.070 0.007 0.000 2.707 59 H HA 0.435 4.991 4.556 0.000 0.000 0.359 59 H C 0.113 175.446 175.328 0.008 0.000 1.113 59 H CA 0.223 56.277 56.048 0.010 0.000 1.422 59 H CB 0.579 30.338 29.762 -0.004 0.000 1.443 59 H HN 0.141 nan 8.280 nan 0.000 0.591 60 D N 1.543 122.032 120.400 0.147 0.000 2.389 60 D HA 0.167 4.807 4.640 0.000 0.000 0.247 60 D C -0.466 175.886 176.300 0.087 0.000 1.128 60 D CA 0.054 54.117 54.000 0.105 0.000 0.884 60 D CB 1.095 41.959 40.800 0.105 0.000 1.194 60 D HN 0.104 nan 8.370 nan 0.000 0.441 61 V N 2.815 122.762 119.914 0.055 0.000 2.638 61 V HA 0.295 4.415 4.120 0.000 0.000 0.306 61 V C -0.512 175.595 176.094 0.021 0.000 1.052 61 V CA -0.974 61.340 62.300 0.022 0.000 0.885 61 V CB 2.026 33.844 31.823 -0.007 0.000 0.999 61 V HN 0.299 nan 8.190 nan 0.000 0.424 62 L N 4.687 125.921 121.223 0.019 0.000 2.294 62 L HA 0.938 5.278 4.340 0.000 0.000 0.283 62 L C -0.050 176.829 176.870 0.015 0.000 1.015 62 L CA -0.151 54.703 54.840 0.023 0.000 0.831 62 L CB 1.004 43.081 42.059 0.029 0.000 1.217 62 L HN 0.803 nan 8.230 nan 0.000 0.420 63 A N 4.694 127.525 122.820 0.018 0.000 2.359 63 A HA 0.564 4.885 4.320 0.000 0.000 0.303 63 A C -0.880 176.722 177.584 0.030 0.000 1.066 63 A CA -0.574 51.476 52.037 0.021 0.000 0.730 63 A CB 1.147 20.161 19.000 0.023 0.000 1.211 63 A HN 0.719 nan 8.150 nan 0.000 0.439 64 Q N 1.878 121.695 119.800 0.029 0.000 2.377 64 Q HA 0.604 4.944 4.340 0.000 0.000 0.249 64 Q C -0.524 175.499 176.000 0.038 0.000 1.005 64 Q CA -0.086 55.736 55.803 0.033 0.000 0.912 64 Q CB 0.645 29.400 28.738 0.028 0.000 1.223 64 Q HN 1.093 nan 8.270 nan 0.000 0.459 65 A N 3.765 126.614 122.820 0.048 0.000 2.547 65 A HA 0.395 4.715 4.320 0.000 0.000 0.297 65 A C -1.342 176.279 177.584 0.061 0.000 1.056 65 A CA -0.801 51.269 52.037 0.055 0.000 0.688 65 A CB 1.908 20.947 19.000 0.064 0.000 1.282 65 A HN 0.631 nan 8.150 nan 0.000 0.400 66 Q N 0.702 120.536 119.800 0.056 0.000 2.382 66 Q HA 0.416 4.756 4.340 0.000 0.000 0.229 66 Q C 0.397 176.438 176.000 0.069 0.000 1.006 66 Q CA 0.174 56.011 55.803 0.056 0.000 0.916 66 Q CB 1.128 29.894 28.738 0.047 0.000 1.235 66 Q HN 0.778 nan 8.270 nan 0.000 0.512 67 S N -0.324 115.417 115.700 0.068 0.000 2.573 67 S HA 0.545 5.015 4.470 0.000 0.000 0.277 67 S C 0.139 174.782 174.600 0.071 0.000 1.346 67 S CA 0.505 58.751 58.200 0.077 0.000 1.034 67 S CB 0.341 63.582 63.200 0.069 0.000 0.879 67 S HN 0.788 nan 8.310 nan 0.000 0.528 68 G N 1.001 109.847 108.800 0.077 0.000 2.359 68 G HA2 0.048 4.008 3.960 0.000 0.000 0.314 68 G HA3 0.048 4.008 3.960 0.000 0.000 0.314 68 G C 0.339 175.297 174.900 0.096 0.000 1.364 68 G CA -0.204 44.942 45.100 0.076 0.000 0.978 68 G HN 0.450 nan 8.290 nan 0.000 0.615 69 T N 0.267 114.893 114.554 0.121 0.000 2.822 69 T HA -0.058 4.292 4.350 0.000 0.000 0.270 69 T C 2.399 177.272 174.700 0.290 0.000 1.064 69 T CA 3.140 65.371 62.100 0.218 0.000 1.131 69 T CB -0.626 68.345 68.868 0.172 0.000 0.858 69 T HN 1.153 nan 8.240 nan 0.000 0.483 70 G N 0.853 109.762 108.800 0.180 0.000 2.424 70 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 70 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 70 G C 1.476 176.403 174.900 0.046 0.000 1.202 70 G CA 0.823 45.996 45.100 0.123 0.000 0.793 70 G HN 0.425 nan 8.290 nan 0.000 0.534 71 K N -0.147 120.284 120.400 0.052 0.000 1.978 71 K HA -0.128 4.193 4.320 0.000 0.000 0.214 71 K C 2.625 179.176 176.600 -0.082 0.000 1.049 71 K CA 1.962 58.282 56.287 0.054 0.000 0.939 71 K CB -0.600 31.969 32.500 0.114 0.000 0.721 71 K HN 0.258 nan 8.250 nan 0.000 0.441 72 T N 0.104 114.559 114.554 -0.164 0.000 2.699 72 T HA -0.152 4.198 4.350 0.000 0.000 0.268 72 T C 1.779 176.038 174.700 -0.734 0.000 1.036 72 T CA 1.485 63.203 62.100 -0.636 0.000 1.147 72 T CB -0.662 68.058 68.868 -0.247 0.000 0.862 72 T HN 0.569 nan 8.240 nan 0.000 0.446 73 G N 0.936 109.587 108.800 -0.247 0.000 2.418 73 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 73 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 73 G C 1.708 176.434 174.900 -0.290 0.000 1.158 73 G CA 1.430 46.406 45.100 -0.207 0.000 0.771 73 G HN 0.436 nan 8.290 nan 0.000 0.545 74 T N 1.571 115.997 114.554 -0.214 0.000 2.597 74 T HA -0.238 4.112 4.350 0.000 0.000 0.267 74 T C 2.041 176.718 174.700 -0.038 0.000 1.053 74 T CA 2.019 64.062 62.100 -0.095 0.000 1.165 74 T CB -0.435 68.431 68.868 -0.002 0.000 0.863 74 T HN 0.521 nan 8.240 nan 0.000 0.427 75 F N 1.134 121.073 119.950 -0.019 0.000 2.367 75 F HA 0.267 4.794 4.527 0.000 0.000 0.298 75 F C 2.379 178.167 175.800 -0.020 0.000 1.094 75 F CA 0.320 58.308 58.000 -0.021 0.000 1.409 75 F CB -0.982 38.005 39.000 -0.020 0.000 1.064 75 F HN -0.014 nan 8.300 nan 0.000 0.528 76 S N 1.756 117.286 115.700 -0.283 0.000 2.345 76 S HA -0.070 4.401 4.470 0.000 0.000 0.220 76 S C 2.104 176.666 174.600 -0.064 0.000 1.031 76 S CA 1.564 59.692 58.200 -0.120 0.000 0.996 76 S CB -0.613 62.427 63.200 -0.267 0.000 0.882 76 S HN 0.415 nan 8.310 nan 0.000 0.445 77 I N 1.926 122.424 120.570 -0.119 0.000 2.163 77 I HA -0.257 3.913 4.170 0.000 0.000 0.243 77 I C 2.722 178.818 176.117 -0.036 0.000 1.085 77 I CA 1.246 62.486 61.300 -0.100 0.000 1.347 77 I CB -0.505 37.405 38.000 -0.151 0.000 1.044 77 I HN 0.274 nan 8.210 nan 0.000 0.408 78 A N 0.594 123.412 122.820 -0.003 0.000 1.902 78 A HA -0.146 4.174 4.320 0.000 0.000 0.217 78 A C 2.530 180.139 177.584 0.042 0.000 1.181 78 A CA 1.842 53.895 52.037 0.026 0.000 0.623 78 A CB -0.814 18.213 19.000 0.045 0.000 0.818 78 A HN 0.443 nan 8.150 nan 0.000 0.443 79 A N -0.280 122.582 122.820 0.070 0.000 1.898 79 A HA -0.007 4.313 4.320 0.000 0.000 0.216 79 A C 2.133 179.743 177.584 0.043 0.000 1.181 79 A CA 1.411 53.491 52.037 0.072 0.000 0.620 79 A CB -0.605 18.463 19.000 0.113 0.000 0.819 79 A HN 0.461 nan 8.150 nan 0.000 0.442 80 L N -0.888 120.351 121.223 0.026 0.000 2.131 80 L HA -0.226 4.114 4.340 0.000 0.000 0.210 80 L C 2.790 179.665 176.870 0.008 0.000 1.092 80 L CA 1.585 56.432 54.840 0.011 0.000 0.759 80 L CB -0.341 41.713 42.059 -0.009 0.000 0.903 80 L HN 0.473 nan 8.230 nan 0.000 0.435 81 Q N 0.306 120.110 119.800 0.007 0.000 2.172 81 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 81 Q C 2.147 178.156 176.000 0.015 0.000 0.964 81 Q CA 1.466 57.274 55.803 0.008 0.000 0.855 81 Q CB 0.050 28.792 28.738 0.007 0.000 0.918 81 Q HN 0.291 nan 8.270 nan 0.000 0.444 82 R N -0.498 120.014 120.500 0.020 0.000 2.240 82 R HA 0.111 4.451 4.340 0.000 0.000 0.203 82 R C 0.110 176.422 176.300 0.020 0.000 1.011 82 R CA -0.097 56.015 56.100 0.021 0.000 1.007 82 R CB 0.209 30.525 30.300 0.026 0.000 0.911 82 R HN 0.236 nan 8.270 nan 0.000 0.468 83 I N 2.275 122.858 120.570 0.021 0.000 2.710 83 I HA -0.101 4.070 4.170 0.000 0.000 0.286 83 I C 0.154 176.280 176.117 0.015 0.000 1.181 83 I CA 0.257 61.569 61.300 0.020 0.000 1.430 83 I CB 0.369 38.382 38.000 0.021 0.000 1.367 83 I HN -0.047 nan 8.210 nan 0.000 0.577 84 D N 4.306 124.714 120.400 0.014 0.000 2.485 84 D HA 0.059 4.699 4.640 0.000 0.000 0.221 84 D C 1.373 177.677 176.300 0.008 0.000 1.112 84 D CA -0.181 53.825 54.000 0.010 0.000 0.911 84 D CB 0.704 41.510 40.800 0.009 0.000 1.019 84 D HN 0.660 nan 8.370 nan 0.000 0.516 85 T N 1.416 115.973 114.554 0.006 0.000 2.755 85 T HA -0.320 4.030 4.350 0.000 0.000 0.266 85 T C 1.828 176.529 174.700 0.001 0.000 1.041 85 T CA 2.735 64.837 62.100 0.003 0.000 1.147 85 T CB -0.208 68.660 68.868 0.001 0.000 0.847 85 T HN 0.438 nan 8.240 nan 0.000 0.478 86 S N 0.236 115.937 115.700 0.001 0.000 2.345 86 S HA 0.055 4.525 4.470 0.000 0.000 0.219 86 S C 1.007 175.607 174.600 -0.000 0.000 1.031 86 S CA 0.668 58.868 58.200 -0.001 0.000 0.984 86 S CB -0.802 62.398 63.200 -0.000 0.000 0.874 86 S HN 0.324 nan 8.310 nan 0.000 0.451 87 V N 3.991 123.906 119.914 0.003 0.000 2.442 87 V HA 0.059 4.179 4.120 0.000 0.000 0.272 87 V C 0.272 176.369 176.094 0.004 0.000 0.989 87 V CA 0.295 62.597 62.300 0.004 0.000 1.123 87 V CB -0.361 31.467 31.823 0.008 0.000 1.008 87 V HN 0.367 nan 8.190 nan 0.000 0.469 88 K N 4.870 125.271 120.400 0.000 0.000 2.502 88 K HA 0.622 4.942 4.320 0.000 0.000 0.244 88 K C 0.030 176.629 176.600 -0.001 0.000 1.249 88 K CA 0.215 56.500 56.287 -0.003 0.000 1.193 88 K CB 0.640 33.134 32.500 -0.010 0.000 1.674 88 K HN 0.752 nan 8.250 nan 0.000 0.302 89 A N 1.638 124.463 122.820 0.009 0.000 2.594 89 A HA 0.508 4.828 4.320 0.000 0.000 0.296 89 A C -2.949 174.662 177.584 0.044 0.000 1.061 89 A CA -1.496 50.554 52.037 0.022 0.000 0.689 89 A CB 1.280 20.296 19.000 0.026 0.000 1.280 89 A HN 0.064 nan 8.150 nan 0.000 0.406 90 P HA 0.069 nan 4.420 nan 0.000 0.258 90 P C -0.067 177.299 177.300 0.110 0.000 1.172 90 P CA 0.918 64.099 63.100 0.135 0.000 0.762 90 P CB 0.353 32.250 31.700 0.328 0.000 0.764 91 Q N 2.105 121.958 119.800 0.088 0.000 2.254 91 Q HA 0.347 4.687 4.340 0.000 0.000 0.259 91 Q C 0.102 176.142 176.000 0.066 0.000 0.815 91 Q CA -0.033 55.806 55.803 0.060 0.000 0.961 91 Q CB 0.896 29.660 28.738 0.043 0.000 1.140 91 Q HN 0.468 nan 8.270 nan 0.000 0.502 92 A N 1.261 124.134 122.820 0.089 0.000 2.374 92 A HA 0.642 4.963 4.320 0.000 0.000 0.305 92 A C -1.589 176.075 177.584 0.132 0.000 1.053 92 A CA -0.476 51.618 52.037 0.095 0.000 0.726 92 A CB 1.259 20.307 19.000 0.081 0.000 1.229 92 A HN 0.209 nan 8.150 nan 0.000 0.431 93 L N 3.716 125.030 121.223 0.153 0.000 2.343 93 L HA 0.632 4.973 4.340 0.000 0.000 0.278 93 L C -1.055 175.888 176.870 0.121 0.000 0.996 93 L CA -0.534 54.428 54.840 0.203 0.000 0.831 93 L CB 1.310 43.525 42.059 0.260 0.000 1.232 93 L HN 0.871 nan 8.230 nan 0.000 0.413 94 M N 6.229 125.857 119.600 0.046 0.000 2.294 94 M HA 0.487 4.968 4.480 0.000 0.000 0.335 94 M C -1.015 175.229 176.300 -0.093 0.000 1.079 94 M CA -0.450 54.792 55.300 -0.097 0.000 0.982 94 M CB 2.113 34.676 32.600 -0.062 0.000 1.651 94 M HN 0.412 nan 8.290 nan 0.000 0.437 95 L N 2.496 123.597 121.223 -0.204 0.000 2.329 95 L HA 0.951 5.291 4.340 0.000 0.000 0.279 95 L C -0.373 176.399 176.870 -0.163 0.000 1.014 95 L CA -0.726 54.014 54.840 -0.166 0.000 0.814 95 L CB 1.918 43.850 42.059 -0.210 0.000 1.257 95 L HN 0.858 nan 8.230 nan 0.000 0.424 96 A N 3.416 126.171 122.820 -0.108 0.000 2.498 96 A HA 0.732 5.052 4.320 0.000 0.000 0.298 96 A C -2.369 175.189 177.584 -0.043 0.000 1.075 96 A CA -1.376 50.627 52.037 -0.056 0.000 0.714 96 A CB 1.699 20.694 19.000 -0.009 0.000 1.299 96 A HN 0.515 nan 8.150 nan 0.000 0.407 97 P HA -0.094 nan 4.420 nan 0.000 0.216 97 P C 0.727 178.103 177.300 0.128 0.000 1.150 97 P CA 2.411 65.585 63.100 0.123 0.000 0.843 97 P CB 0.077 31.855 31.700 0.130 0.000 0.787 98 T N -5.970 108.625 114.554 0.067 0.000 2.865 98 T HA 0.421 4.772 4.350 0.000 0.000 0.294 98 T C 0.900 175.614 174.700 0.023 0.000 1.119 98 T CA -1.011 61.126 62.100 0.062 0.000 1.007 98 T CB 1.744 70.655 68.868 0.071 0.000 1.225 98 T HN -0.196 nan 8.240 nan 0.000 0.515 99 R N 0.757 121.269 120.500 0.021 0.000 2.080 99 R HA -0.116 4.224 4.340 0.000 0.000 0.236 99 R C 2.457 178.759 176.300 0.003 0.000 1.137 99 R CA 2.087 58.189 56.100 0.002 0.000 0.943 99 R CB -0.431 29.872 30.300 0.005 0.000 0.846 99 R HN 0.856 nan 8.270 nan 0.000 0.431 100 E N 1.535 121.744 120.200 0.014 0.000 2.097 100 E HA -0.225 4.125 4.350 0.000 0.000 0.196 100 E C 2.094 178.706 176.600 0.020 0.000 1.000 100 E CA 1.343 57.752 56.400 0.014 0.000 0.804 100 E CB -0.558 29.154 29.700 0.020 0.000 0.740 100 E HN 0.408 nan 8.360 nan 0.000 0.454 101 L N 0.785 122.025 121.223 0.028 0.000 2.093 101 L HA -0.072 4.268 4.340 0.000 0.000 0.208 101 L C 2.832 179.724 176.870 0.037 0.000 1.085 101 L CA 1.022 55.886 54.840 0.040 0.000 0.755 101 L CB -0.602 41.486 42.059 0.049 0.000 0.904 101 L HN 0.156 nan 8.230 nan 0.000 0.435 102 A N 0.423 123.252 122.820 0.016 0.000 1.877 102 A HA -0.167 4.153 4.320 0.000 0.000 0.216 102 A C 2.263 179.845 177.584 -0.003 0.000 1.186 102 A CA 1.397 53.435 52.037 0.003 0.000 0.620 102 A CB -0.749 18.236 19.000 -0.025 0.000 0.822 102 A HN 0.330 nan 8.150 nan 0.000 0.443 103 L N -0.741 120.474 121.223 -0.013 0.000 2.079 103 L HA -0.263 4.077 4.340 0.000 0.000 0.210 103 L C 2.932 179.797 176.870 -0.008 0.000 1.081 103 L CA 1.866 56.693 54.840 -0.021 0.000 0.752 103 L CB -0.455 41.592 42.059 -0.020 0.000 0.896 103 L HN 0.626 nan 8.230 nan 0.000 0.433 104 Q N 0.500 120.306 119.800 0.009 0.000 2.079 104 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 104 Q C 2.323 178.332 176.000 0.015 0.000 0.974 104 Q CA 1.539 57.352 55.803 0.016 0.000 0.840 104 Q CB -0.016 28.742 28.738 0.032 0.000 0.898 104 Q HN 0.534 nan 8.270 nan 0.000 0.430 105 I N 0.673 121.266 120.570 0.039 0.000 2.226 105 I HA -0.310 3.860 4.170 0.000 0.000 0.245 105 I C 2.685 178.810 176.117 0.013 0.000 1.100 105 I CA 1.475 62.811 61.300 0.060 0.000 1.374 105 I CB -0.335 37.762 38.000 0.162 0.000 1.057 105 I HN 0.405 nan 8.210 nan 0.000 0.413 106 Q N 1.657 121.456 119.800 -0.001 0.000 2.050 106 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 106 Q C 2.350 178.321 176.000 -0.049 0.000 0.980 106 Q CA 1.801 57.589 55.803 -0.026 0.000 0.840 106 Q CB -0.150 28.562 28.738 -0.042 0.000 0.898 106 Q HN 0.271 nan 8.270 nan 0.000 0.424 107 K N 0.166 120.536 120.400 -0.049 0.000 2.020 107 K HA -0.168 4.152 4.320 0.000 0.000 0.212 107 K C 1.907 178.424 176.600 -0.139 0.000 1.050 107 K CA 1.878 58.126 56.287 -0.066 0.000 0.929 107 K CB -0.444 32.035 32.500 -0.033 0.000 0.714 107 K HN 0.253 nan 8.250 nan 0.000 0.443 108 V N 1.323 121.138 119.914 -0.165 0.000 2.261 108 V HA -0.230 3.890 4.120 0.000 0.000 0.246 108 V C 2.663 178.548 176.094 -0.349 0.000 1.047 108 V CA 1.714 63.801 62.300 -0.356 0.000 1.015 108 V CB -0.388 31.302 31.823 -0.222 0.000 0.642 108 V HN 0.137 nan 8.190 nan 0.000 0.446 109 V N -0.521 119.283 119.914 -0.182 0.000 2.332 109 V HA -0.356 3.764 4.120 0.000 0.000 0.248 109 V C 2.366 178.394 176.094 -0.111 0.000 1.055 109 V CA 2.480 64.707 62.300 -0.123 0.000 1.038 109 V CB -0.609 31.191 31.823 -0.039 0.000 0.651 109 V HN 0.475 nan 8.190 nan 0.000 0.450 110 M N -0.583 118.958 119.600 -0.098 0.000 2.229 110 M HA -0.095 4.385 4.480 0.000 0.000 0.264 110 M C 2.275 178.542 176.300 -0.056 0.000 1.063 110 M CA 1.806 57.075 55.300 -0.051 0.000 1.114 110 M CB -0.436 32.145 32.600 -0.031 0.000 1.387 110 M HN 0.410 nan 8.290 nan 0.000 0.420 111 A N 0.197 122.910 122.820 -0.179 0.000 1.897 111 A HA -0.064 4.256 4.320 0.000 0.000 0.215 111 A C 1.936 179.419 177.584 -0.169 0.000 1.181 111 A CA 0.960 52.860 52.037 -0.229 0.000 0.620 111 A CB -0.530 18.220 19.000 -0.416 0.000 0.821 111 A HN 0.343 nan 8.150 nan 0.000 0.443 112 L N -0.857 120.226 121.223 -0.233 0.000 2.362 112 L HA -0.030 4.310 4.340 0.000 0.000 0.219 112 L C 2.246 179.103 176.870 -0.021 0.000 1.134 112 L CA 1.650 56.424 54.840 -0.111 0.000 0.807 112 L CB -1.256 40.724 42.059 -0.132 0.000 0.927 112 L HN 0.460 nan 8.230 nan 0.000 0.447 113 A N -2.374 120.437 122.820 -0.015 0.000 2.500 113 A HA 0.026 4.346 4.320 0.000 0.000 0.267 113 A C 1.633 179.236 177.584 0.032 0.000 1.290 113 A CA -0.476 51.568 52.037 0.012 0.000 0.928 113 A CB -0.464 18.533 19.000 -0.005 0.000 1.066 113 A HN 0.213 nan 8.150 nan 0.000 0.516 114 F N 0.811 120.654 119.950 -0.179 0.000 2.250 114 F HA -0.176 4.351 4.527 0.000 0.000 0.301 114 F C 1.812 177.369 175.800 -0.406 0.000 1.077 114 F CA 1.702 59.516 58.000 -0.310 0.000 1.348 114 F CB 0.089 38.841 39.000 -0.414 0.000 1.040 114 F HN 0.506 nan 8.300 nan 0.000 0.509 115 H N -1.062 118.010 119.070 0.004 0.000 2.542 115 H HA 0.311 4.867 4.556 0.000 0.000 0.283 115 H C 0.107 175.398 175.328 -0.061 0.000 1.059 115 H CA 0.061 56.065 56.048 -0.072 0.000 1.162 115 H CB -0.170 29.591 29.762 -0.001 0.000 1.539 115 H HN 0.221 nan 8.280 nan 0.000 0.543 116 M N 0.249 119.852 119.600 0.006 0.000 2.598 116 M HA 0.167 4.647 4.480 0.000 0.000 0.317 116 M C -0.458 175.823 176.300 -0.031 0.000 1.179 116 M CA -0.913 54.387 55.300 0.001 0.000 0.936 116 M CB 2.306 34.912 32.600 0.011 0.000 1.713 116 M HN -0.190 nan 8.290 nan 0.000 0.460 117 D N 2.632 123.018 120.400 -0.024 0.000 2.563 117 D HA 0.463 5.103 4.640 0.000 0.000 0.222 117 D C -1.324 174.965 176.300 -0.019 0.000 1.145 117 D CA 0.188 54.170 54.000 -0.030 0.000 1.001 117 D CB -0.128 40.657 40.800 -0.025 0.000 1.049 117 D HN 0.411 nan 8.370 nan 0.000 0.515 118 I N 2.159 122.718 120.570 -0.018 0.000 2.533 118 I HA 0.255 4.425 4.170 0.000 0.000 0.290 118 I C -0.148 175.965 176.117 -0.006 0.000 1.056 118 I CA -1.090 60.205 61.300 -0.008 0.000 1.057 118 I CB 2.194 40.193 38.000 -0.001 0.000 1.240 118 I HN 0.031 nan 8.210 nan 0.000 0.423 119 K N 5.816 126.215 120.400 -0.002 0.000 2.185 119 K HA 0.639 4.959 4.320 0.000 0.000 0.269 119 K C -1.512 175.098 176.600 0.016 0.000 0.987 119 K CA -0.445 55.844 56.287 0.003 0.000 0.865 119 K CB 1.708 34.207 32.500 -0.001 0.000 1.090 119 K HN 0.399 nan 8.250 nan 0.000 0.450 120 V N 5.312 125.237 119.914 0.019 0.000 2.350 120 V HA 0.173 4.293 4.120 0.000 0.000 0.285 120 V C -0.403 175.712 176.094 0.035 0.000 1.014 120 V CA -0.811 61.503 62.300 0.024 0.000 0.831 120 V CB 0.960 32.786 31.823 0.005 0.000 1.000 120 V HN 0.773 nan 8.190 nan 0.000 0.433 121 H N 4.494 123.531 119.070 -0.056 0.000 2.458 121 H HA 0.708 5.264 4.556 0.000 0.000 0.330 121 H C -0.397 174.889 175.328 -0.070 0.000 1.111 121 H CA -0.480 55.524 56.048 -0.074 0.000 1.245 121 H CB 2.028 31.722 29.762 -0.114 0.000 1.456 121 H HN 0.691 nan 8.280 nan 0.000 0.488 122 A N 4.493 126.878 122.820 -0.724 0.000 2.260 122 A HA 0.259 4.579 4.320 0.000 0.000 0.308 122 A C -0.145 177.049 177.584 -0.650 0.000 1.254 122 A CA -0.616 51.133 52.037 -0.481 0.000 0.874 122 A CB -0.195 18.634 19.000 -0.286 0.000 1.153 122 A HN 0.757 nan 8.150 nan 0.000 0.527 123 C N 6.644 125.778 119.300 -0.276 0.000 2.116 123 C HA 0.634 5.094 4.460 0.000 0.000 0.367 123 C C 0.366 175.324 174.990 -0.053 0.000 1.039 123 C CA -0.502 58.469 59.018 -0.079 0.000 1.465 123 C CB -2.897 24.866 27.740 0.038 0.000 1.783 123 C HN 0.681 nan 8.230 nan 0.000 0.470 124 I N 1.876 122.406 120.570 -0.066 0.000 3.690 124 I HA 0.871 5.041 4.170 0.000 0.000 0.280 124 I C 0.480 176.592 176.117 -0.008 0.000 1.145 124 I CA -0.997 60.282 61.300 -0.036 0.000 1.144 124 I CB 1.005 38.975 38.000 -0.050 0.000 1.378 124 I HN 0.413 nan 8.210 nan 0.000 0.478 125 G N -0.684 108.116 108.800 0.000 0.000 2.377 125 G HA2 0.500 4.460 3.960 0.000 0.000 0.299 125 G HA3 0.500 4.460 3.960 0.000 0.000 0.299 125 G C 0.452 175.357 174.900 0.008 0.000 1.150 125 G CA -0.080 45.029 45.100 0.015 0.000 0.847 125 G HN 1.587 nan 8.290 nan 0.000 0.501 126 G N 0.142 108.951 108.800 0.015 0.000 2.255 126 G HA2 -0.174 3.786 3.960 0.000 0.000 0.196 126 G HA3 -0.174 3.786 3.960 0.000 0.000 0.196 126 G C 0.615 175.519 174.900 0.006 0.000 0.998 126 G CA 0.489 45.595 45.100 0.009 0.000 0.656 126 G HN 1.303 nan 8.290 nan 0.000 0.490 127 T N 2.133 116.693 114.554 0.011 0.000 2.743 127 T HA 0.574 4.924 4.350 0.000 0.000 0.293 127 T C 1.192 175.901 174.700 0.015 0.000 0.945 127 T CA 0.890 62.997 62.100 0.011 0.000 1.030 127 T CB 0.520 69.408 68.868 0.035 0.000 0.912 127 T HN 1.243 nan 8.240 nan 0.000 0.483 128 S N 4.546 120.232 115.700 -0.023 0.000 2.587 128 S HA 0.120 4.590 4.470 0.000 0.000 0.260 128 S C 1.247 175.816 174.600 -0.052 0.000 1.353 128 S CA -0.314 57.863 58.200 -0.039 0.000 0.995 128 S CB -0.095 63.015 63.200 -0.151 0.000 0.912 128 S HN 0.809 nan 8.310 nan 0.000 0.568 129 F N -0.432 119.515 119.950 -0.005 0.000 2.365 129 F HA 0.081 4.608 4.527 0.000 0.000 0.300 129 F C 1.543 177.329 175.800 -0.023 0.000 1.090 129 F CA 0.471 58.463 58.000 -0.014 0.000 1.408 129 F CB -0.994 37.997 39.000 -0.015 0.000 1.060 129 F HN 0.275 nan 8.300 nan 0.000 0.534 130 V N 1.170 120.539 119.914 -0.908 0.000 2.231 130 V HA -0.260 3.860 4.120 0.000 0.000 0.240 130 V C 2.615 178.544 176.094 -0.276 0.000 1.039 130 V CA 2.218 64.138 62.300 -0.635 0.000 0.998 130 V CB -0.765 30.664 31.823 -0.656 0.000 0.639 130 V HN 0.480 nan 8.190 nan 0.000 0.451 131 E N -0.356 119.716 120.200 -0.214 0.000 2.171 131 E HA -0.322 4.028 4.350 0.000 0.000 0.197 131 E C 1.928 178.478 176.600 -0.083 0.000 0.997 131 E CA 1.625 57.960 56.400 -0.108 0.000 0.810 131 E CB -0.155 29.515 29.700 -0.050 0.000 0.738 131 E HN 0.577 nan 8.360 nan 0.000 0.467 132 D N -0.308 120.053 120.400 -0.065 0.000 2.097 132 D HA -0.126 4.514 4.640 0.000 0.000 0.195 132 D C 1.797 177.977 176.300 -0.200 0.000 0.989 132 D CA 1.469 55.435 54.000 -0.056 0.000 0.827 132 D CB -0.092 40.719 40.800 0.018 0.000 0.966 132 D HN 0.300 nan 8.370 nan 0.000 0.456 133 A N 0.562 123.307 122.820 -0.125 0.000 1.968 133 A HA -0.123 4.198 4.320 0.000 0.000 0.217 133 A C 2.080 179.561 177.584 -0.172 0.000 1.169 133 A CA 1.159 53.125 52.037 -0.119 0.000 0.638 133 A CB -0.342 18.647 19.000 -0.019 0.000 0.812 133 A HN 0.212 nan 8.150 nan 0.000 0.446 134 E N -0.754 119.340 120.200 -0.176 0.000 2.107 134 E HA -0.062 4.289 4.350 0.000 0.000 0.191 134 E C 2.093 178.556 176.600 -0.228 0.000 0.982 134 E CA 0.684 56.987 56.400 -0.161 0.000 0.809 134 E CB -0.211 29.415 29.700 -0.122 0.000 0.756 134 E HN 0.603 nan 8.360 nan 0.000 0.459 135 G N 0.790 109.357 108.800 -0.388 0.000 2.396 135 G HA2 -0.171 3.789 3.960 0.000 0.000 0.214 135 G HA3 -0.171 3.789 3.960 0.000 0.000 0.214 135 G C 1.514 175.991 174.900 -0.704 0.000 1.166 135 G CA 0.075 44.826 45.100 -0.581 0.000 0.793 135 G HN 0.083 nan 8.290 nan 0.000 0.533 136 L N 0.609 121.339 121.223 -0.821 0.000 2.275 136 L HA -0.019 4.321 4.340 0.000 0.000 0.215 136 L C 3.556 180.218 176.870 -0.347 0.000 1.119 136 L CA 1.001 55.472 54.840 -0.616 0.000 0.790 136 L CB -0.427 41.269 42.059 -0.605 0.000 0.919 136 L HN 0.358 nan 8.230 nan 0.000 0.443 137 R N 0.998 121.355 120.500 -0.238 0.000 2.064 137 R HA -0.167 4.173 4.340 0.000 0.000 0.228 137 R C 1.544 177.795 176.300 -0.081 0.000 1.144 137 R CA 1.853 57.882 56.100 -0.119 0.000 0.932 137 R CB -1.377 28.868 30.300 -0.092 0.000 0.833 137 R HN 0.615 nan 8.270 nan 0.000 0.429 138 D N -0.965 119.383 120.400 -0.087 0.000 2.463 138 D HA 0.407 5.047 4.640 0.000 0.000 0.224 138 D C -0.175 176.099 176.300 -0.044 0.000 1.174 138 D CA 0.260 54.230 54.000 -0.051 0.000 0.829 138 D CB 0.016 40.790 40.800 -0.043 0.000 0.993 138 D HN 0.512 nan 8.370 nan 0.000 0.497 139 A N 0.695 123.479 122.820 -0.061 0.000 2.279 139 A HA 0.294 4.614 4.320 0.000 0.000 0.306 139 A C 0.899 178.482 177.584 -0.002 0.000 1.300 139 A CA -0.534 51.487 52.037 -0.027 0.000 0.925 139 A CB 0.585 19.575 19.000 -0.017 0.000 1.152 139 A HN 0.014 nan 8.150 nan 0.000 0.544 140 Q N 1.474 121.282 119.800 0.013 0.000 2.364 140 Q HA 0.071 4.411 4.340 0.000 0.000 0.209 140 Q C -0.215 175.813 176.000 0.047 0.000 0.977 140 Q CA 1.193 57.014 55.803 0.029 0.000 0.885 140 Q CB -0.035 28.716 28.738 0.022 0.000 0.941 140 Q HN 0.786 nan 8.270 nan 0.000 0.464 141 I N 0.408 121.004 120.570 0.044 0.000 2.478 141 I HA 0.289 4.459 4.170 0.000 0.000 0.287 141 I C -1.234 174.918 176.117 0.058 0.000 1.042 141 I CA -0.960 60.376 61.300 0.060 0.000 1.067 141 I CB 2.285 40.317 38.000 0.053 0.000 1.233 141 I HN -0.288 nan 8.210 nan 0.000 0.431 142 V N 6.899 126.861 119.914 0.080 0.000 2.448 142 V HA 0.448 4.569 4.120 0.000 0.000 0.295 142 V C -0.388 175.747 176.094 0.070 0.000 1.025 142 V CA -0.748 61.589 62.300 0.061 0.000 0.859 142 V CB 2.360 34.193 31.823 0.017 0.000 0.988 142 V HN 0.475 nan 8.190 nan 0.000 0.431 143 V N 4.772 124.698 119.914 0.020 0.000 2.604 143 V HA 1.060 5.180 4.120 0.000 0.000 0.305 143 V C 0.168 176.248 176.094 -0.023 0.000 1.043 143 V CA 0.732 63.039 62.300 0.012 0.000 0.888 143 V CB 1.389 33.222 31.823 0.017 0.000 0.995 143 V HN 1.108 nan 8.190 nan 0.000 0.429 144 G N 3.718 112.509 108.800 -0.015 0.000 2.490 144 G HA2 0.574 4.534 3.960 0.000 0.000 0.308 144 G HA3 0.574 4.534 3.960 0.000 0.000 0.308 144 G C -0.576 174.290 174.900 -0.058 0.000 1.286 144 G CA 0.102 45.182 45.100 -0.034 0.000 0.825 144 G HN 1.133 nan 8.290 nan 0.000 0.479 145 T N -0.806 113.698 114.554 -0.083 0.000 2.929 145 T HA 0.619 4.969 4.350 0.000 0.000 0.284 145 T C -1.812 172.753 174.700 -0.224 0.000 1.014 145 T CA -1.458 60.529 62.100 -0.188 0.000 1.051 145 T CB 2.366 71.120 68.868 -0.190 0.000 1.028 145 T HN 0.140 nan 8.240 nan 0.000 0.485 146 P HA -0.134 nan 4.420 nan 0.000 0.214 146 P C 1.892 179.121 177.300 -0.119 0.000 1.169 146 P CA 1.741 64.656 63.100 -0.309 0.000 0.908 146 P CB -0.442 30.907 31.700 -0.584 0.000 0.791 147 G N 0.115 108.808 108.800 -0.178 0.000 2.491 147 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 147 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 147 G C 1.565 176.527 174.900 0.103 0.000 1.180 147 G CA 0.892 46.031 45.100 0.064 0.000 0.774 147 G HN 0.173 nan 8.290 nan 0.000 0.562 148 R N 0.247 120.773 120.500 0.044 0.000 2.073 148 R HA -0.020 4.320 4.340 0.000 0.000 0.234 148 R C 2.659 179.015 176.300 0.094 0.000 1.134 148 R CA 1.111 57.247 56.100 0.060 0.000 0.952 148 R CB -1.461 28.858 30.300 0.033 0.000 0.850 148 R HN 0.355 nan 8.270 nan 0.000 0.433 149 V N 1.407 121.388 119.914 0.112 0.000 2.332 149 V HA -0.242 3.878 4.120 0.000 0.000 0.248 149 V C 2.177 178.410 176.094 0.232 0.000 1.055 149 V CA 1.863 64.282 62.300 0.199 0.000 1.038 149 V CB -0.671 31.272 31.823 0.200 0.000 0.651 149 V HN 0.113 nan 8.190 nan 0.000 0.450 150 F N 1.419 121.401 119.950 0.052 0.000 2.113 150 F HA -0.132 4.395 4.527 0.000 0.000 0.297 150 F C 2.259 178.089 175.800 0.052 0.000 1.103 150 F CA 1.729 59.752 58.000 0.038 0.000 1.248 150 F CB -0.585 38.433 39.000 0.031 0.000 0.999 150 F HN 0.217 nan 8.300 nan 0.000 0.475 151 D N 0.268 120.625 120.400 -0.070 0.000 2.190 151 D HA -0.223 4.417 4.640 0.000 0.000 0.200 151 D C 1.768 177.980 176.300 -0.147 0.000 0.992 151 D CA 1.608 55.508 54.000 -0.165 0.000 0.854 151 D CB -0.487 40.307 40.800 -0.009 0.000 0.936 151 D HN 0.425 nan 8.370 nan 0.000 0.462 152 N N 0.003 118.682 118.700 -0.035 0.000 2.171 152 N HA -0.009 4.731 4.740 0.000 0.000 0.184 152 N C 2.023 177.534 175.510 0.001 0.000 1.021 152 N CA 0.483 53.545 53.050 0.021 0.000 0.854 152 N CB 0.077 38.628 38.487 0.107 0.000 0.994 152 N HN 0.152 nan 8.380 nan 0.000 0.426 153 I N 0.494 121.047 120.570 -0.028 0.000 2.202 153 I HA -0.258 3.912 4.170 0.000 0.000 0.242 153 I C 2.828 178.832 176.117 -0.189 0.000 1.091 153 I CA 1.404 62.659 61.300 -0.074 0.000 1.368 153 I CB -0.788 37.165 38.000 -0.078 0.000 1.058 153 I HN 0.325 nan 8.210 nan 0.000 0.410 154 Q N 0.764 120.306 119.800 -0.429 0.000 2.439 154 Q HA -0.182 4.159 4.340 0.000 0.000 0.211 154 Q C 2.142 178.013 176.000 -0.216 0.000 0.978 154 Q CA 1.567 57.117 55.803 -0.421 0.000 0.897 154 Q CB -0.808 27.483 28.738 -0.746 0.000 0.956 154 Q HN 0.397 nan 8.270 nan 0.000 0.483 155 R N -1.669 118.735 120.500 -0.159 0.000 2.397 155 R HA 0.305 4.645 4.340 0.000 0.000 0.241 155 R C 1.203 177.474 176.300 -0.049 0.000 0.914 155 R CA 1.239 57.287 56.100 -0.087 0.000 1.071 155 R CB 0.036 30.299 30.300 -0.061 0.000 1.116 155 R HN 0.588 nan 8.270 nan 0.000 0.524 156 R N -1.236 119.237 120.500 -0.045 0.000 3.531 156 R HA -0.215 4.125 4.340 0.000 0.000 0.280 156 R C 0.739 177.050 176.300 0.018 0.000 1.130 156 R CA 1.756 57.848 56.100 -0.014 0.000 0.757 156 R CB -3.448 26.840 30.300 -0.021 0.000 1.218 156 R HN 0.532 nan 8.270 nan 0.000 0.454 157 R N -1.127 119.398 120.500 0.041 0.000 2.397 157 R HA 0.626 4.966 4.340 0.000 0.000 0.241 157 R C 0.310 176.668 176.300 0.096 0.000 0.914 157 R CA 0.955 57.083 56.100 0.048 0.000 1.071 157 R CB 0.321 30.640 30.300 0.031 0.000 1.116 157 R HN 1.221 nan 8.270 nan 0.000 0.524 158 F N 1.518 121.440 119.950 -0.048 0.000 2.460 158 F HA 0.634 5.162 4.527 0.000 0.000 0.341 158 F C 0.061 175.833 175.800 -0.046 0.000 1.130 158 F CA -2.523 55.450 58.000 -0.046 0.000 0.962 158 F CB 1.316 40.292 39.000 -0.039 0.000 1.171 158 F HN 0.308 nan 8.300 nan 0.000 0.436 159 R N 1.654 122.440 120.500 0.476 0.000 2.234 159 R HA 0.508 4.848 4.340 0.000 0.000 0.324 159 R C 0.672 177.053 176.300 0.136 0.000 1.054 159 R CA 0.241 56.460 56.100 0.199 0.000 0.912 159 R CB -0.573 29.802 30.300 0.125 0.000 1.030 159 R HN 0.814 nan 8.270 nan 0.000 0.455 160 T N -2.585 111.911 114.554 -0.096 0.000 3.044 160 T HA 0.006 4.356 4.350 0.000 0.000 0.260 160 T C 1.030 175.661 174.700 -0.116 0.000 1.019 160 T CA 0.648 62.618 62.100 -0.217 0.000 0.921 160 T CB 0.119 68.745 68.868 -0.403 0.000 1.053 160 T HN 0.720 nan 8.240 nan 0.000 0.533 161 D N 1.696 122.060 120.400 -0.061 0.000 2.263 161 D HA -0.103 4.538 4.640 0.000 0.000 0.208 161 D C 1.829 178.112 176.300 -0.028 0.000 0.971 161 D CA 0.777 54.751 54.000 -0.044 0.000 0.867 161 D CB -0.110 40.674 40.800 -0.026 0.000 0.929 161 D HN 0.168 nan 8.370 nan 0.000 0.492 162 K N -0.051 120.343 120.400 -0.010 0.000 2.374 162 K HA 0.157 4.477 4.320 0.000 0.000 0.196 162 K C 0.279 176.880 176.600 0.003 0.000 1.023 162 K CA -0.370 55.918 56.287 0.002 0.000 1.103 162 K CB 0.442 32.953 32.500 0.018 0.000 0.848 162 K HN 0.285 nan 8.250 nan 0.000 0.528 163 I N 1.772 122.332 120.570 -0.017 0.000 2.710 163 I HA -0.078 4.092 4.170 0.000 0.000 0.286 163 I C 1.322 177.428 176.117 -0.019 0.000 1.181 163 I CA 0.714 62.002 61.300 -0.020 0.000 1.430 163 I CB 0.566 38.511 38.000 -0.092 0.000 1.367 163 I HN 0.034 nan 8.210 nan 0.000 0.577 164 K N 5.374 125.777 120.400 0.005 0.000 2.403 164 K HA 0.273 4.593 4.320 0.000 0.000 0.199 164 K C 0.127 176.742 176.600 0.025 0.000 1.199 164 K CA 0.507 56.800 56.287 0.011 0.000 0.924 164 K CB 0.621 33.131 32.500 0.017 0.000 1.137 164 K HN 0.632 nan 8.250 nan 0.000 0.510 165 M N -0.841 118.786 119.600 0.044 0.000 2.518 165 M HA 0.479 4.959 4.480 0.000 0.000 0.300 165 M C -1.493 174.886 176.300 0.133 0.000 1.175 165 M CA -0.858 54.486 55.300 0.074 0.000 0.890 165 M CB 2.157 34.792 32.600 0.059 0.000 1.710 165 M HN -0.228 nan 8.290 nan 0.000 0.453 166 F N 3.796 123.692 119.950 -0.091 0.000 2.445 166 F HA 0.687 5.214 4.527 0.000 0.000 0.348 166 F C -1.714 173.989 175.800 -0.162 0.000 1.125 166 F CA -1.680 56.221 58.000 -0.164 0.000 0.983 166 F CB 1.049 39.896 39.000 -0.256 0.000 1.198 166 F HN 0.587 nan 8.300 nan 0.000 0.436 167 I N 7.381 127.761 120.570 -0.316 0.000 2.330 167 I HA 0.298 4.468 4.170 0.000 0.000 0.289 167 I C -0.864 174.869 176.117 -0.640 0.000 1.001 167 I CA -0.564 60.458 61.300 -0.464 0.000 1.193 167 I CB 1.452 39.181 38.000 -0.452 0.000 1.345 167 I HN 0.391 nan 8.210 nan 0.000 0.461 168 L N 5.819 126.689 121.223 -0.588 0.000 2.283 168 L HA 0.376 4.716 4.340 0.000 0.000 0.281 168 L C -0.460 176.209 176.870 -0.336 0.000 1.033 168 L CA -0.449 54.105 54.840 -0.477 0.000 0.848 168 L CB 0.807 42.635 42.059 -0.386 0.000 1.226 168 L HN 0.524 nan 8.230 nan 0.000 0.429 169 D N 3.160 123.361 120.400 -0.331 0.000 2.210 169 D HA 0.129 4.769 4.640 0.000 0.000 0.249 169 D C 0.147 176.405 176.300 -0.070 0.000 1.078 169 D CA 0.089 53.961 54.000 -0.213 0.000 0.875 169 D CB 0.804 41.480 40.800 -0.207 0.000 1.175 169 D HN 0.496 nan 8.370 nan 0.000 0.440 170 E N 1.684 121.880 120.200 -0.007 0.000 2.252 170 E HA -0.293 4.057 4.350 0.000 0.000 0.218 170 E C 0.725 177.339 176.600 0.024 0.000 1.253 170 E CA 0.299 56.715 56.400 0.027 0.000 0.705 170 E CB -1.186 28.542 29.700 0.047 0.000 1.172 170 E HN 0.545 nan 8.360 nan 0.000 0.369 171 A N 1.313 124.138 122.820 0.008 0.000 1.917 171 A HA -0.314 4.006 4.320 0.000 0.000 0.219 171 A C 1.821 179.438 177.584 0.056 0.000 1.182 171 A CA 2.294 54.348 52.037 0.028 0.000 0.633 171 A CB -0.330 18.686 19.000 0.027 0.000 0.819 171 A HN 0.572 nan 8.150 nan 0.000 0.448 172 D N -0.250 120.179 120.400 0.048 0.000 2.144 172 D HA -0.170 4.471 4.640 0.000 0.000 0.199 172 D C 1.475 177.803 176.300 0.047 0.000 0.984 172 D CA 1.396 55.423 54.000 0.045 0.000 0.834 172 D CB -0.575 40.247 40.800 0.036 0.000 0.955 172 D HN 0.439 nan 8.370 nan 0.000 0.465 173 E N -0.274 119.959 120.200 0.054 0.000 2.152 173 E HA -0.057 4.293 4.350 0.000 0.000 0.192 173 E C 2.104 178.764 176.600 0.099 0.000 0.983 173 E CA 0.362 56.798 56.400 0.061 0.000 0.818 173 E CB -0.320 29.419 29.700 0.065 0.000 0.758 173 E HN 0.382 nan 8.360 nan 0.000 0.467 174 M N 0.037 119.722 119.600 0.141 0.000 2.099 174 M HA -0.153 4.327 4.480 0.000 0.000 0.262 174 M C 1.798 178.237 176.300 0.232 0.000 1.067 174 M CA 1.008 56.481 55.300 0.287 0.000 1.124 174 M CB 0.032 32.752 32.600 0.200 0.000 1.353 174 M HN 0.050 nan 8.290 nan 0.000 0.410 175 L N -0.762 120.532 121.223 0.118 0.000 2.056 175 L HA -0.097 4.243 4.340 0.000 0.000 0.207 175 L C 2.359 179.213 176.870 -0.027 0.000 1.078 175 L CA 1.678 56.549 54.840 0.051 0.000 0.749 175 L CB -1.416 40.673 42.059 0.051 0.000 0.901 175 L HN 0.236 nan 8.230 nan 0.000 0.433 176 S N -0.982 114.705 115.700 -0.020 0.000 2.500 176 S HA -0.082 4.388 4.470 0.000 0.000 0.239 176 S C 1.832 176.364 174.600 -0.114 0.000 0.989 176 S CA 0.850 59.020 58.200 -0.051 0.000 0.951 176 S CB -0.128 63.059 63.200 -0.023 0.000 0.759 176 S HN 0.375 nan 8.310 nan 0.000 0.523 177 S N -0.030 115.557 115.700 -0.188 0.000 2.556 177 S HA 0.377 4.847 4.470 0.000 0.000 0.216 177 S C 1.260 175.475 174.600 -0.640 0.000 0.970 177 S CA 0.369 58.329 58.200 -0.399 0.000 0.912 177 S CB 0.570 63.491 63.200 -0.465 0.000 0.790 177 S HN 0.679 nan 8.310 nan 0.000 0.504 178 G N 1.125 109.676 108.800 -0.415 0.000 2.165 178 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 178 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 178 G C 0.225 174.957 174.900 -0.279 0.000 1.035 178 G CA -0.215 44.690 45.100 -0.325 0.000 0.744 178 G HN 0.579 nan 8.290 nan 0.000 0.501 179 F N -0.099 119.833 119.950 -0.029 0.000 2.664 179 F HA 0.262 4.789 4.527 0.000 0.000 0.303 179 F C 2.266 178.039 175.800 -0.045 0.000 1.092 179 F CA 0.346 58.331 58.000 -0.024 0.000 1.305 179 F CB 0.356 39.357 39.000 0.001 0.000 1.054 179 F HN 0.254 nan 8.300 nan 0.000 0.565 180 K N 1.223 121.649 120.400 0.042 0.000 2.044 180 K HA -0.280 4.041 4.320 0.000 0.000 0.210 180 K C 2.028 178.513 176.600 -0.192 0.000 1.049 180 K CA 2.053 58.256 56.287 -0.140 0.000 0.927 180 K CB -0.030 32.272 32.500 -0.331 0.000 0.713 180 K HN 0.115 nan 8.250 nan 0.000 0.443 181 E N 0.854 120.975 120.200 -0.131 0.000 2.038 181 E HA -0.212 4.138 4.350 0.000 0.000 0.195 181 E C 2.061 178.611 176.600 -0.084 0.000 1.000 181 E CA 1.807 58.149 56.400 -0.096 0.000 0.803 181 E CB -0.168 29.486 29.700 -0.076 0.000 0.750 181 E HN 0.312 nan 8.360 nan 0.000 0.448 182 Q N 0.018 119.778 119.800 -0.067 0.000 2.061 182 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 182 Q C 2.367 178.331 176.000 -0.061 0.000 0.984 182 Q CA 1.737 57.433 55.803 -0.178 0.000 0.846 182 Q CB -0.302 28.428 28.738 -0.013 0.000 0.902 182 Q HN 0.391 nan 8.270 nan 0.000 0.421 183 I N -0.740 119.895 120.570 0.109 0.000 2.226 183 I HA -0.301 3.869 4.170 0.000 0.000 0.245 183 I C 1.696 178.075 176.117 0.436 0.000 1.100 183 I CA 1.123 62.563 61.300 0.233 0.000 1.374 183 I CB -0.281 37.910 38.000 0.318 0.000 1.057 183 I HN 0.229 nan 8.210 nan 0.000 0.413 184 Y N 1.213 121.649 120.300 0.227 0.000 2.145 184 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 184 Y C 2.739 178.719 175.900 0.133 0.000 1.145 184 Y CA 1.217 59.482 58.100 0.276 0.000 1.148 184 Y CB -0.935 37.659 38.460 0.222 0.000 0.981 184 Y HN 0.243 nan 8.280 nan 0.000 0.507 185 Q N -0.489 119.385 119.800 0.124 0.000 2.226 185 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 185 Q C 2.261 178.240 176.000 -0.035 0.000 0.975 185 Q CA 1.343 57.115 55.803 -0.051 0.000 0.866 185 Q CB -0.223 28.261 28.738 -0.424 0.000 0.915 185 Q HN 0.497 nan 8.270 nan 0.000 0.440 186 I N -0.383 120.147 120.570 -0.066 0.000 2.252 186 I HA -0.246 3.924 4.170 0.000 0.000 0.245 186 I C 1.594 177.494 176.117 -0.362 0.000 1.102 186 I CA 0.996 62.200 61.300 -0.161 0.000 1.385 186 I CB -0.192 37.713 38.000 -0.159 0.000 1.064 186 I HN 0.160 nan 8.210 nan 0.000 0.414 187 F N 1.270 120.988 119.950 -0.386 0.000 2.091 187 F HA -0.323 4.204 4.527 0.000 0.000 0.299 187 F C 2.987 178.590 175.800 -0.328 0.000 1.103 187 F CA 2.211 59.897 58.000 -0.523 0.000 1.228 187 F CB -1.018 37.501 39.000 -0.802 0.000 0.984 187 F HN 0.191 nan 8.300 nan 0.000 0.477 188 T N -1.287 113.272 114.554 0.009 0.000 2.881 188 T HA -0.168 4.182 4.350 0.000 0.000 0.270 188 T C 1.427 176.100 174.700 -0.045 0.000 1.068 188 T CA 1.189 63.294 62.100 0.009 0.000 1.131 188 T CB -0.762 68.135 68.868 0.048 0.000 0.871 188 T HN 0.318 nan 8.240 nan 0.000 0.479 189 L N 0.176 121.338 121.223 -0.102 0.000 2.653 189 L HA 0.422 4.763 4.340 0.000 0.000 0.232 189 L C -0.440 176.294 176.870 -0.227 0.000 1.169 189 L CA -0.413 54.347 54.840 -0.133 0.000 0.951 189 L CB -0.107 41.886 42.059 -0.110 0.000 1.181 189 L HN 0.167 nan 8.230 nan 0.000 0.460 190 L N 0.440 121.516 121.223 -0.244 0.000 2.342 190 L HA 0.562 4.902 4.340 0.000 0.000 0.271 190 L C -2.071 174.705 176.870 -0.156 0.000 1.008 190 L CA -2.029 52.646 54.840 -0.275 0.000 0.818 190 L CB 1.161 42.957 42.059 -0.438 0.000 1.296 190 L HN -0.197 nan 8.230 nan 0.000 0.427 191 P HA 0.080 nan 4.420 nan 0.000 0.266 191 P C -2.163 175.111 177.300 -0.044 0.000 1.195 191 P CA -0.930 62.128 63.100 -0.070 0.000 0.768 191 P CB 0.151 31.815 31.700 -0.059 0.000 0.838 192 P HA -0.181 nan 4.420 nan 0.000 0.217 192 P C 1.361 178.670 177.300 0.014 0.000 1.148 192 P CA 1.678 64.782 63.100 0.006 0.000 0.828 192 P CB -0.268 31.436 31.700 0.005 0.000 0.783 193 T N -0.393 114.161 114.554 0.001 0.000 3.160 193 T HA 0.002 4.352 4.350 0.000 0.000 0.257 193 T C 0.627 175.333 174.700 0.010 0.000 1.147 193 T CA 0.448 62.551 62.100 0.005 0.000 1.064 193 T CB -1.170 67.696 68.868 -0.003 0.000 0.949 193 T HN 0.285 nan 8.240 nan 0.000 0.526 194 T N 0.863 115.422 114.554 0.008 0.000 2.870 194 T HA 0.228 4.578 4.350 0.000 0.000 0.300 194 T C 0.072 174.809 174.700 0.062 0.000 0.989 194 T CA -0.658 61.453 62.100 0.017 0.000 1.139 194 T CB 0.881 69.735 68.868 -0.023 0.000 0.920 194 T HN 0.469 nan 8.240 nan 0.000 0.537 195 Q N 2.300 122.136 119.800 0.060 0.000 2.364 195 Q HA 0.355 4.696 4.340 0.000 0.000 0.267 195 Q C -1.126 174.945 176.000 0.119 0.000 0.999 195 Q CA -0.509 55.339 55.803 0.075 0.000 0.886 195 Q CB 0.602 29.370 28.738 0.050 0.000 1.243 195 Q HN 0.691 nan 8.270 nan 0.000 0.415 196 V N 4.588 124.585 119.914 0.138 0.000 2.448 196 V HA 0.442 4.562 4.120 0.000 0.000 0.295 196 V C -0.618 175.526 176.094 0.082 0.000 1.025 196 V CA -0.712 61.690 62.300 0.170 0.000 0.859 196 V CB 1.789 33.786 31.823 0.290 0.000 0.988 196 V HN 0.600 nan 8.190 nan 0.000 0.431 197 V N 6.191 126.103 119.914 -0.003 0.000 2.483 197 V HA 0.538 4.658 4.120 0.000 0.000 0.297 197 V C -0.577 175.448 176.094 -0.114 0.000 1.027 197 V CA -0.501 61.773 62.300 -0.043 0.000 0.855 197 V CB 1.891 33.681 31.823 -0.055 0.000 0.995 197 V HN 0.743 nan 8.190 nan 0.000 0.424 198 L N 6.101 127.291 121.223 -0.056 0.000 2.356 198 L HA 0.679 5.019 4.340 0.000 0.000 0.277 198 L C -1.555 175.293 176.870 -0.036 0.000 0.996 198 L CA -0.457 54.344 54.840 -0.065 0.000 0.822 198 L CB 1.365 43.426 42.059 0.004 0.000 1.256 198 L HN 0.410 nan 8.230 nan 0.000 0.413 199 L N 3.896 125.087 121.223 -0.053 0.000 2.346 199 L HA 0.688 5.028 4.340 0.000 0.000 0.276 199 L C -0.236 176.642 176.870 0.014 0.000 1.006 199 L CA -0.361 54.482 54.840 0.005 0.000 0.817 199 L CB 1.274 43.362 42.059 0.049 0.000 1.272 199 L HN 0.700 nan 8.230 nan 0.000 0.421 200 S N 0.192 115.912 115.700 0.033 0.000 2.548 200 S HA 0.637 5.107 4.470 0.000 0.000 0.278 200 S C 0.522 175.146 174.600 0.040 0.000 1.150 200 S CA 0.222 58.444 58.200 0.036 0.000 0.907 200 S CB 1.782 65.001 63.200 0.033 0.000 1.108 200 S HN 0.757 nan 8.310 nan 0.000 0.459 201 A N 2.572 125.417 122.820 0.041 0.000 1.930 201 A HA 0.219 4.539 4.320 0.000 0.000 0.217 201 A C 1.244 178.848 177.584 0.033 0.000 1.175 201 A CA 1.840 53.900 52.037 0.039 0.000 0.627 201 A CB -0.835 18.188 19.000 0.039 0.000 0.815 201 A HN 1.180 nan 8.150 nan 0.000 0.443 202 T N -4.375 110.197 114.554 0.031 0.000 2.942 202 T HA 0.637 4.987 4.350 0.000 0.000 0.289 202 T C -0.228 174.489 174.700 0.028 0.000 1.044 202 T CA -0.752 61.365 62.100 0.027 0.000 1.023 202 T CB 1.312 70.194 68.868 0.024 0.000 1.123 202 T HN -0.047 nan 8.240 nan 0.000 0.512 203 M N 2.740 122.355 119.600 0.025 0.000 3.003 203 M HA 0.326 4.806 4.480 0.000 0.000 0.221 203 M C -2.537 173.778 176.300 0.024 0.000 1.126 203 M CA -2.219 53.097 55.300 0.027 0.000 0.778 203 M CB 0.148 32.762 32.600 0.024 0.000 1.380 203 M HN 0.581 nan 8.290 nan 0.000 0.508 204 P HA 0.282 nan 4.420 nan 0.000 0.276 204 P C 0.397 177.711 177.300 0.024 0.000 1.244 204 P CA -0.104 63.009 63.100 0.021 0.000 0.801 204 P CB 1.098 32.810 31.700 0.019 0.000 1.006 205 N N 0.425 119.136 118.700 0.019 0.000 2.161 205 N HA -0.280 4.461 4.740 0.000 0.000 0.199 205 N C 1.159 176.687 175.510 0.030 0.000 0.990 205 N CA 2.014 55.075 53.050 0.019 0.000 0.902 205 N CB -0.433 38.061 38.487 0.012 0.000 1.074 205 N HN 0.526 nan 8.380 nan 0.000 0.556 206 D N 0.153 120.572 120.400 0.032 0.000 2.149 206 D HA -0.120 4.520 4.640 0.000 0.000 0.194 206 D C 2.030 178.378 176.300 0.080 0.000 1.001 206 D CA 0.776 54.805 54.000 0.048 0.000 0.849 206 D CB -0.424 40.396 40.800 0.033 0.000 0.939 206 D HN 0.108 nan 8.370 nan 0.000 0.449 207 V N 0.732 120.686 119.914 0.068 0.000 2.307 207 V HA -0.196 3.924 4.120 0.000 0.000 0.245 207 V C 2.641 178.779 176.094 0.074 0.000 1.045 207 V CA 1.035 63.383 62.300 0.080 0.000 1.024 207 V CB -0.442 31.416 31.823 0.060 0.000 0.651 207 V HN 0.194 nan 8.190 nan 0.000 0.449 208 L N -0.034 121.219 121.223 0.049 0.000 2.042 208 L HA -0.245 4.096 4.340 0.000 0.000 0.210 208 L C 2.579 179.464 176.870 0.026 0.000 1.076 208 L CA 2.145 57.005 54.840 0.033 0.000 0.749 208 L CB -0.706 41.365 42.059 0.020 0.000 0.893 208 L HN 0.443 nan 8.230 nan 0.000 0.432 209 E N 0.446 120.669 120.200 0.037 0.000 2.049 209 E HA -0.235 4.115 4.350 0.000 0.000 0.198 209 E C 2.162 178.767 176.600 0.008 0.000 1.007 209 E CA 2.159 58.575 56.400 0.027 0.000 0.809 209 E CB 0.016 29.759 29.700 0.072 0.000 0.749 209 E HN 0.285 nan 8.360 nan 0.000 0.450 210 V N 0.753 120.737 119.914 0.115 0.000 2.490 210 V HA -0.245 3.875 4.120 0.000 0.000 0.250 210 V C 2.394 178.528 176.094 0.067 0.000 1.061 210 V CA 2.102 64.499 62.300 0.162 0.000 1.064 210 V CB -0.854 31.195 31.823 0.376 0.000 0.670 210 V HN 0.365 nan 8.190 nan 0.000 0.461 211 T N 0.507 115.097 114.554 0.060 0.000 2.737 211 T HA -0.184 4.166 4.350 0.000 0.000 0.265 211 T C 2.092 176.775 174.700 -0.028 0.000 1.038 211 T CA 2.238 64.364 62.100 0.043 0.000 1.144 211 T CB -0.466 68.427 68.868 0.041 0.000 0.866 211 T HN 0.778 nan 8.240 nan 0.000 0.434 212 T N 0.536 115.049 114.554 -0.068 0.000 2.951 212 T HA 0.043 4.393 4.350 0.000 0.000 0.268 212 T C 1.840 176.413 174.700 -0.212 0.000 1.073 212 T CA 0.780 62.818 62.100 -0.103 0.000 1.134 212 T CB -0.191 68.627 68.868 -0.084 0.000 0.884 212 T HN 0.320 nan 8.240 nan 0.000 0.479 213 K N 0.088 120.268 120.400 -0.367 0.000 2.062 213 K HA 0.132 4.452 4.320 0.000 0.000 0.205 213 K C 1.268 177.315 176.600 -0.922 0.000 1.051 213 K CA 1.223 57.060 56.287 -0.751 0.000 0.941 213 K CB -0.092 31.702 32.500 -1.177 0.000 0.719 213 K HN 0.477 nan 8.250 nan 0.000 0.440 214 F N -0.337 119.428 119.950 -0.307 0.000 2.682 214 F HA 0.295 4.822 4.527 0.000 0.000 0.308 214 F C 0.646 176.397 175.800 -0.081 0.000 1.093 214 F CA -0.508 57.316 58.000 -0.293 0.000 1.244 214 F CB 0.473 39.091 39.000 -0.637 0.000 1.052 214 F HN -0.206 nan 8.300 nan 0.000 0.573 215 M N 0.665 120.303 119.600 0.063 0.000 2.404 215 M HA 0.379 4.859 4.480 0.000 0.000 0.338 215 M C -0.205 176.118 176.300 0.039 0.000 1.150 215 M CA -0.502 54.847 55.300 0.081 0.000 1.016 215 M CB 2.282 34.930 32.600 0.081 0.000 1.672 215 M HN -0.122 nan 8.290 nan 0.000 0.448 216 R N 2.562 123.095 120.500 0.056 0.000 2.246 216 R HA 0.183 4.523 4.340 0.000 0.000 0.332 216 R C -0.149 176.184 176.300 0.054 0.000 0.974 216 R CA -0.056 56.069 56.100 0.042 0.000 0.837 216 R CB 0.372 30.698 30.300 0.043 0.000 1.145 216 R HN 0.911 nan 8.270 nan 0.000 0.467 217 N N 4.675 123.400 118.700 0.042 0.000 2.722 217 N HA -0.138 4.602 4.740 0.000 0.000 0.274 217 N C -2.098 173.458 175.510 0.076 0.000 0.987 217 N CA -0.386 52.694 53.050 0.051 0.000 0.817 217 N CB 0.191 38.711 38.487 0.054 0.000 0.921 217 N HN 0.445 nan 8.380 nan 0.000 0.565 218 P HA 0.080 nan 4.420 nan 0.000 0.274 218 P C -0.044 177.288 177.300 0.053 0.000 1.246 218 P CA -0.396 62.749 63.100 0.075 0.000 0.795 218 P CB 1.235 32.972 31.700 0.062 0.000 1.006 219 V N 2.117 122.050 119.914 0.031 0.000 2.583 219 V HA 0.265 4.385 4.120 0.000 0.000 0.287 219 V C 0.098 176.194 176.094 0.003 0.000 1.051 219 V CA -0.395 61.901 62.300 -0.006 0.000 1.010 219 V CB -0.040 31.719 31.823 -0.107 0.000 0.988 219 V HN 0.456 nan 8.190 nan 0.000 0.478 220 R N 6.592 127.101 120.500 0.015 0.000 2.360 220 R HA 0.559 4.899 4.340 0.000 0.000 0.318 220 R C -0.950 175.360 176.300 0.016 0.000 0.950 220 R CA -0.416 55.694 56.100 0.016 0.000 0.837 220 R CB 1.601 31.914 30.300 0.021 0.000 1.165 220 R HN 0.700 nan 8.270 nan 0.000 0.458 221 I N 5.960 126.536 120.570 0.010 0.000 2.347 221 I HA 0.258 4.428 4.170 0.000 0.000 0.283 221 I C -0.357 175.770 176.117 0.017 0.000 1.058 221 I CA -0.384 60.924 61.300 0.012 0.000 1.202 221 I CB 0.580 38.581 38.000 0.001 0.000 1.386 221 I HN 0.354 nan 8.210 nan 0.000 0.475 222 L N 6.203 127.438 121.223 0.019 0.000 2.334 222 L HA 0.742 5.082 4.340 0.000 0.000 0.272 222 L C 0.188 177.070 176.870 0.020 0.000 1.020 222 L CA -0.977 53.875 54.840 0.020 0.000 0.812 222 L CB 1.601 43.672 42.059 0.019 0.000 1.264 222 L HN 0.270 nan 8.230 nan 0.000 0.439 223 V N 0.000 119.927 119.914 0.021 0.000 2.409 223 V HA 0.000 4.120 4.120 0.000 0.000 0.244 223 V CA 0.000 62.313 62.300 0.022 0.000 1.235 223 V CB 0.000 31.835 31.823 0.019 0.000 1.184 223 V HN 0.000 nan 8.190 nan 0.000 0.556