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 1dvk_1_A DATA FIRST_RESID 79 DATA SEQUENCE MRIQEAIAQD KTISVIIDPS QIGSTEGKPL LSMKCNLYIH EILSRWKASL DATA SEQUENCE EAYHPELFLD TKKALFPLLL QLRRNQLAPD LLISLATVLY HLQQPKEINL DATA SEQUENCE AVQSYMKLSI GNVAWPIGVX XXXXXXXXXX XXXXXXXXXA NIMIDERTRL DATA SEQUENCE WITSIKRLIT FEEWYTSNH 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 79 M HA 0.000 nan 4.480 nan 0.000 0.227 79 M C 0.000 176.297 176.300 -0.004 0.000 1.140 79 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 79 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 80 R N 3.201 123.698 120.500 -0.005 0.000 2.878 80 R HA 0.217 4.557 4.340 -0.000 0.000 0.239 80 R C 1.242 177.538 176.300 -0.007 0.000 1.515 80 R CA -0.118 55.978 56.100 -0.007 0.000 1.210 80 R CB -0.236 30.060 30.300 -0.007 0.000 1.209 80 R HN 0.548 nan 8.270 nan 0.000 0.610 81 I N 0.049 120.615 120.570 -0.007 0.000 2.546 81 I HA -0.154 4.016 4.170 -0.000 0.000 0.255 81 I C 1.624 177.735 176.117 -0.009 0.000 1.163 81 I CA 0.957 62.253 61.300 -0.007 0.000 1.457 81 I CB -0.306 37.690 38.000 -0.006 0.000 1.092 81 I HN 0.265 nan 8.210 nan 0.000 0.434 82 Q N 0.946 120.739 119.800 -0.012 0.000 2.291 82 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 82 Q C 2.184 178.175 176.000 -0.015 0.000 0.970 82 Q CA 1.246 57.040 55.803 -0.015 0.000 0.876 82 Q CB -0.390 28.336 28.738 -0.020 0.000 0.935 82 Q HN 0.718 nan 8.270 nan 0.000 0.455 83 E N -1.062 119.130 120.200 -0.012 0.000 2.435 83 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 83 E C 1.260 177.854 176.600 -0.010 0.000 1.029 83 E CA 0.596 56.989 56.400 -0.011 0.000 0.865 83 E CB 0.150 29.845 29.700 -0.009 0.000 0.833 83 E HN 0.350 nan 8.360 nan 0.000 0.510 84 A N 1.249 124.064 122.820 -0.008 0.000 1.901 84 A HA 0.022 4.342 4.320 -0.000 0.000 0.210 84 A C 2.140 179.720 177.584 -0.007 0.000 1.208 84 A CA 0.561 52.594 52.037 -0.007 0.000 0.644 84 A CB -0.551 18.446 19.000 -0.005 0.000 0.863 84 A HN 0.403 nan 8.150 nan 0.000 0.454 85 I N -2.056 118.510 120.570 -0.007 0.000 2.361 85 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 85 I C 2.246 178.359 176.117 -0.006 0.000 1.133 85 I CA 1.548 62.844 61.300 -0.006 0.000 1.413 85 I CB -0.500 37.496 38.000 -0.007 0.000 1.073 85 I HN 0.160 nan 8.210 nan 0.000 0.424 86 A N 0.629 123.443 122.820 -0.009 0.000 2.119 86 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 86 A C 2.162 179.738 177.584 -0.013 0.000 1.153 86 A CA 1.084 53.114 52.037 -0.011 0.000 0.692 86 A CB -0.446 18.545 19.000 -0.015 0.000 0.799 86 A HN 0.691 nan 8.150 nan 0.000 0.458 87 Q N -0.694 119.100 119.800 -0.010 0.000 2.282 87 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 87 Q C -0.499 175.497 176.000 -0.007 0.000 0.878 87 Q CA -0.163 55.634 55.803 -0.010 0.000 0.944 87 Q CB 0.341 29.074 28.738 -0.009 0.000 1.100 87 Q HN 0.574 nan 8.270 nan 0.000 0.509 88 D N 0.629 121.026 120.400 -0.005 0.000 2.317 88 D HA 0.054 4.694 4.640 -0.000 0.000 0.252 88 D C -0.112 176.188 176.300 -0.000 0.000 1.174 88 D CA -0.042 53.957 54.000 -0.002 0.000 0.866 88 D CB 1.002 41.801 40.800 -0.001 0.000 1.127 88 D HN -0.271 nan 8.370 nan 0.000 0.467 89 K N 1.865 122.265 120.400 0.000 0.000 2.520 89 K HA 0.190 4.509 4.320 -0.000 0.000 0.205 89 K C 0.695 177.298 176.600 0.005 0.000 1.035 89 K CA 0.084 56.373 56.287 0.003 0.000 1.188 89 K CB 0.431 32.932 32.500 0.002 0.000 0.894 89 K HN 0.308 nan 8.250 nan 0.000 0.497 90 T N -0.249 114.308 114.554 0.005 0.000 3.069 90 T HA 0.318 4.668 4.350 -0.000 0.000 0.252 90 T C 0.381 175.085 174.700 0.006 0.000 1.053 90 T CA -0.057 62.046 62.100 0.005 0.000 0.964 90 T CB 0.118 68.988 68.868 0.003 0.000 1.005 90 T HN 0.030 nan 8.240 nan 0.000 0.532 91 I N 2.500 123.075 120.570 0.008 0.000 2.354 91 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 91 I C 0.634 176.761 176.117 0.017 0.000 0.989 91 I CA -0.702 60.605 61.300 0.011 0.000 1.188 91 I CB 1.565 39.572 38.000 0.011 0.000 1.342 91 I HN 0.122 nan 8.210 nan 0.000 0.457 92 S N 4.969 120.678 115.700 0.015 0.000 2.719 92 S HA 0.350 4.820 4.470 -0.000 0.000 0.285 92 S C 0.955 175.569 174.600 0.025 0.000 1.137 92 S CA -0.399 57.813 58.200 0.020 0.000 1.012 92 S CB 1.664 64.871 63.200 0.011 0.000 1.134 92 S HN 0.528 nan 8.310 nan 0.000 0.544 93 V N -1.271 118.661 119.914 0.030 0.000 3.406 93 V HA 0.371 4.491 4.120 -0.000 0.000 0.263 93 V C 0.788 176.831 176.094 -0.084 0.000 1.172 93 V CA 0.062 62.382 62.300 0.033 0.000 1.140 93 V CB -1.223 30.670 31.823 0.117 0.000 0.784 93 V HN 0.678 nan 8.190 nan 0.000 0.467 94 I N 1.890 122.417 120.570 -0.072 0.000 2.668 94 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 94 I C 0.022 176.104 176.117 -0.059 0.000 1.168 94 I CA 0.476 61.720 61.300 -0.093 0.000 1.424 94 I CB 0.304 38.278 38.000 -0.044 0.000 1.377 94 I HN 0.154 nan 8.210 nan 0.000 0.560 95 I N 5.866 126.402 120.570 -0.055 0.000 2.331 95 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 95 I C 0.077 176.221 176.117 0.045 0.000 0.998 95 I CA -0.356 60.949 61.300 0.009 0.000 1.267 95 I CB 1.108 39.138 38.000 0.050 0.000 1.386 95 I HN 0.520 nan 8.210 nan 0.000 0.476 96 D N 9.702 130.090 120.400 -0.020 0.000 2.347 96 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 96 D C -1.447 174.751 176.300 -0.171 0.000 1.149 96 D CA -2.399 51.564 54.000 -0.063 0.000 0.850 96 D CB 1.570 42.344 40.800 -0.043 0.000 1.061 96 D HN 0.236 nan 8.370 nan 0.000 0.487 97 P HA -0.174 nan 4.420 nan 0.000 0.219 97 P C 1.075 178.224 177.300 -0.251 0.000 1.146 97 P CA 0.827 63.586 63.100 -0.569 0.000 0.808 97 P CB 0.092 31.129 31.700 -1.104 0.000 0.779 98 S N -1.348 114.255 115.700 -0.161 0.000 2.507 98 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 98 S C 1.856 176.433 174.600 -0.038 0.000 0.988 98 S CA 0.566 58.720 58.200 -0.078 0.000 0.944 98 S CB -0.686 62.479 63.200 -0.058 0.000 0.762 98 S HN 0.097 nan 8.310 nan 0.000 0.526 99 Q N 0.421 120.193 119.800 -0.048 0.000 2.384 99 Q HA 0.356 4.696 4.340 -0.000 0.000 0.207 99 Q C 1.936 177.936 176.000 0.000 0.000 0.904 99 Q CA 0.071 55.863 55.803 -0.018 0.000 0.933 99 Q CB -0.256 28.467 28.738 -0.024 0.000 1.077 99 Q HN 0.593 nan 8.270 nan 0.000 0.522 100 I N 0.207 120.770 120.570 -0.011 0.000 2.145 100 I HA -0.256 3.914 4.170 -0.000 0.000 0.244 100 I C 1.795 177.946 176.117 0.057 0.000 1.075 100 I CA 1.740 63.041 61.300 0.002 0.000 1.332 100 I CB -0.268 37.721 38.000 -0.017 0.000 1.033 100 I HN 0.194 nan 8.210 nan 0.000 0.410 101 G N -0.544 108.378 108.800 0.204 0.000 3.189 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.225 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.225 101 G C 0.534 175.533 174.900 0.165 0.000 1.159 101 G CA -0.089 45.192 45.100 0.301 0.000 0.763 101 G HN 0.262 nan 8.290 nan 0.000 0.549 102 S N 0.323 116.076 115.700 0.088 0.000 2.531 102 S HA 0.253 4.723 4.470 -0.000 0.000 0.279 102 S C 2.021 176.645 174.600 0.042 0.000 1.305 102 S CA 0.501 58.733 58.200 0.053 0.000 1.058 102 S CB 0.981 64.198 63.200 0.028 0.000 0.899 102 S HN 0.401 nan 8.310 nan 0.000 0.493 103 T N 1.813 116.389 114.554 0.037 0.000 2.851 103 T HA -0.016 4.334 4.350 -0.000 0.000 0.262 103 T C 1.492 176.202 174.700 0.016 0.000 1.043 103 T CA 1.069 63.186 62.100 0.028 0.000 1.140 103 T CB -0.507 68.378 68.868 0.028 0.000 0.872 103 T HN 0.769 nan 8.240 nan 0.000 0.446 104 E N 1.402 121.610 120.200 0.014 0.000 2.150 104 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 104 E C 2.073 178.676 176.600 0.005 0.000 0.985 104 E CA 0.955 57.359 56.400 0.008 0.000 0.814 104 E CB -0.641 29.063 29.700 0.006 0.000 0.752 104 E HN 0.660 nan 8.360 nan 0.000 0.466 105 G N 0.723 109.527 108.800 0.006 0.000 3.233 105 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.227 105 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.227 105 G C 1.184 176.084 174.900 -0.001 0.000 1.175 105 G CA -0.007 45.094 45.100 0.002 0.000 0.781 105 G HN 0.133 nan 8.290 nan 0.000 0.542 106 K N 1.101 121.501 120.400 0.001 0.000 2.009 106 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 106 K C -0.249 176.345 176.600 -0.010 0.000 1.049 106 K CA 1.415 57.699 56.287 -0.005 0.000 0.929 106 K CB -0.376 32.123 32.500 -0.003 0.000 0.714 106 K HN 0.174 nan 8.250 nan 0.000 0.440 107 P HA -0.173 nan 4.420 nan 0.000 0.215 107 P C 1.240 178.534 177.300 -0.011 0.000 1.153 107 P CA 0.936 64.029 63.100 -0.012 0.000 0.853 107 P CB 0.027 31.722 31.700 -0.009 0.000 0.788 108 L N -0.731 120.488 121.223 -0.007 0.000 2.005 108 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 108 L C 2.145 179.012 176.870 -0.004 0.000 1.072 108 L CA 1.707 56.544 54.840 -0.005 0.000 0.744 108 L CB -1.617 40.440 42.059 -0.003 0.000 0.895 108 L HN -0.142 nan 8.230 nan 0.000 0.433 109 L N -0.993 120.226 121.223 -0.007 0.000 2.079 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 109 L C 2.646 179.511 176.870 -0.009 0.000 1.081 109 L CA 2.117 56.953 54.840 -0.007 0.000 0.752 109 L CB -1.002 41.050 42.059 -0.011 0.000 0.896 109 L HN 0.465 nan 8.230 nan 0.000 0.433 110 S N -1.207 114.483 115.700 -0.018 0.000 2.368 110 S HA -0.244 4.225 4.470 -0.000 0.000 0.225 110 S C 2.047 176.632 174.600 -0.025 0.000 1.030 110 S CA 1.715 59.896 58.200 -0.032 0.000 0.999 110 S CB -0.337 62.839 63.200 -0.040 0.000 0.844 110 S HN 0.535 nan 8.310 nan 0.000 0.459 111 M N 1.367 120.960 119.600 -0.011 0.000 2.175 111 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 111 M C 1.785 178.099 176.300 0.025 0.000 1.063 111 M CA 1.593 56.894 55.300 0.002 0.000 1.119 111 M CB -0.369 32.232 32.600 0.002 0.000 1.377 111 M HN 0.144 nan 8.290 nan 0.000 0.415 112 K N -1.075 119.341 120.400 0.025 0.000 2.097 112 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 112 K C 2.049 178.700 176.600 0.085 0.000 1.049 112 K CA 1.585 57.900 56.287 0.046 0.000 0.933 112 K CB -0.471 32.044 32.500 0.026 0.000 0.717 112 K HN 0.414 nan 8.250 nan 0.000 0.442 113 C N 1.202 120.538 119.300 0.061 0.000 2.440 113 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 113 C C 2.563 177.582 174.990 0.050 0.000 1.295 113 C CA 0.556 59.621 59.018 0.078 0.000 1.738 113 C CB -1.115 26.631 27.740 0.011 0.000 1.987 113 C HN 0.585 nan 8.230 nan 0.000 0.492 114 N N 1.110 119.820 118.700 0.017 0.000 2.084 114 N HA -0.105 4.634 4.740 -0.000 0.000 0.190 114 N C 1.668 177.258 175.510 0.132 0.000 1.030 114 N CA 1.539 54.598 53.050 0.015 0.000 0.849 114 N CB -0.347 38.158 38.487 0.030 0.000 1.012 114 N HN 0.497 nan 8.380 nan 0.000 0.423 115 L N -0.264 121.051 121.223 0.154 0.000 2.046 115 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 115 L C 2.570 179.572 176.870 0.221 0.000 1.077 115 L CA 1.193 56.145 54.840 0.186 0.000 0.747 115 L CB -0.723 41.410 42.059 0.122 0.000 0.896 115 L HN 0.216 nan 8.230 nan 0.000 0.432 116 Y N 0.764 121.096 120.300 0.054 0.000 2.200 116 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 116 Y C 2.324 178.250 175.900 0.044 0.000 1.137 116 Y CA 1.040 59.168 58.100 0.046 0.000 1.163 116 Y CB -0.271 38.209 38.460 0.033 0.000 0.988 116 Y HN 0.018 nan 8.280 nan 0.000 0.518 117 I N -0.676 119.826 120.570 -0.114 0.000 2.226 117 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 117 I C 2.409 178.422 176.117 -0.173 0.000 1.100 117 I CA 1.371 62.521 61.300 -0.250 0.000 1.374 117 I CB -0.550 37.313 38.000 -0.230 0.000 1.057 117 I HN 0.269 nan 8.210 nan 0.000 0.413 118 H N 0.309 119.353 119.070 -0.045 0.000 2.387 118 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 118 H C 2.150 177.479 175.328 0.001 0.000 1.090 118 H CA 1.306 57.346 56.048 -0.013 0.000 1.332 118 H CB -0.088 29.676 29.762 0.004 0.000 1.386 118 H HN 0.343 nan 8.280 nan 0.000 0.516 119 E N 1.171 121.450 120.200 0.132 0.000 2.106 119 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 119 E C 2.386 179.009 176.600 0.038 0.000 0.984 119 E CA 0.490 56.951 56.400 0.101 0.000 0.806 119 E CB -0.054 29.743 29.700 0.160 0.000 0.750 119 E HN 0.459 nan 8.360 nan 0.000 0.458 120 I N 0.676 121.208 120.570 -0.063 0.000 2.202 120 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 120 I C 2.561 178.693 176.117 0.025 0.000 1.091 120 I CA 0.714 61.986 61.300 -0.046 0.000 1.368 120 I CB -0.293 37.610 38.000 -0.162 0.000 1.058 120 I HN 0.074 nan 8.210 nan 0.000 0.410 121 L N -0.035 121.220 121.223 0.053 0.000 2.191 121 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 121 L C 2.711 179.681 176.870 0.167 0.000 1.103 121 L CA 1.115 56.051 54.840 0.160 0.000 0.769 121 L CB -0.511 41.598 42.059 0.084 0.000 0.908 121 L HN 0.263 nan 8.230 nan 0.000 0.438 122 S N -0.077 115.689 115.700 0.110 0.000 2.371 122 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 122 S C 2.137 176.779 174.600 0.069 0.000 1.029 122 S CA 0.998 59.255 58.200 0.095 0.000 0.978 122 S CB -0.001 63.253 63.200 0.090 0.000 0.833 122 S HN 0.343 nan 8.310 nan 0.000 0.466 123 R N -0.759 119.776 120.500 0.057 0.000 2.115 123 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 123 R C 2.102 178.510 176.300 0.180 0.000 1.100 123 R CA 1.261 57.416 56.100 0.091 0.000 0.980 123 R CB -0.346 29.903 30.300 -0.086 0.000 0.875 123 R HN 0.547 nan 8.270 nan 0.000 0.445 124 W N 2.436 123.476 121.300 -0.433 0.000 2.379 124 W HA -0.144 4.516 4.660 -0.000 0.000 0.307 124 W C 1.782 177.978 176.519 -0.539 0.000 1.200 124 W CA 1.062 57.886 57.345 -0.868 0.000 1.297 124 W CB -0.438 28.289 29.460 -1.222 0.000 1.140 124 W HN -0.170 nan 8.180 nan 0.000 0.507 125 K N 0.920 121.115 120.400 -0.342 0.000 2.020 125 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 125 K C 2.099 178.623 176.600 -0.126 0.000 1.050 125 K CA 2.165 58.185 56.287 -0.446 0.000 0.929 125 K CB -1.197 31.216 32.500 -0.145 0.000 0.714 125 K HN 0.123 nan 8.250 nan 0.000 0.443 126 A N 0.399 123.238 122.820 0.032 0.000 2.131 126 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 126 A C 1.525 179.218 177.584 0.183 0.000 1.158 126 A CA 2.113 54.219 52.037 0.116 0.000 0.665 126 A CB -0.301 18.800 19.000 0.168 0.000 0.795 126 A HN 0.440 nan 8.150 nan 0.000 0.460 127 S N -1.931 113.921 115.700 0.252 0.000 2.941 127 S HA 0.280 4.750 4.470 -0.000 0.000 0.251 127 S C 0.898 175.659 174.600 0.269 0.000 1.029 127 S CA 0.073 58.477 58.200 0.339 0.000 1.062 127 S CB -0.144 63.428 63.200 0.620 0.000 0.977 127 S HN 0.192 nan 8.310 nan 0.000 0.552 128 L N 3.790 125.083 121.223 0.116 0.000 2.034 128 L HA -0.219 4.120 4.340 -0.000 0.000 0.217 128 L C 2.611 179.523 176.870 0.070 0.000 1.077 128 L CA 2.734 57.592 54.840 0.030 0.000 0.769 128 L CB -0.863 41.070 42.059 -0.209 0.000 0.890 128 L HN 0.703 nan 8.230 nan 0.000 0.435 129 E N -1.134 119.096 120.200 0.051 0.000 2.204 129 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 129 E C 1.778 178.395 176.600 0.027 0.000 0.990 129 E CA 1.211 57.631 56.400 0.033 0.000 0.821 129 E CB -0.416 29.306 29.700 0.037 0.000 0.750 129 E HN 0.549 nan 8.360 nan 0.000 0.477 130 A N 0.148 123.014 122.820 0.076 0.000 2.132 130 A HA 0.025 4.344 4.320 -0.000 0.000 0.213 130 A C 0.235 177.672 177.584 -0.245 0.000 1.154 130 A CA 0.279 52.359 52.037 0.071 0.000 0.753 130 A CB -0.060 19.161 19.000 0.370 0.000 0.826 130 A HN 0.409 nan 8.150 nan 0.000 0.469 131 Y N 0.555 120.581 120.300 -0.456 0.000 2.349 131 Y HA 0.365 4.914 4.550 -0.000 0.000 0.324 131 Y C -0.310 175.496 175.900 -0.157 0.000 1.005 131 Y CA -1.353 56.322 58.100 -0.709 0.000 1.240 131 Y CB 0.078 37.840 38.460 -1.163 0.000 1.117 131 Y HN 0.415 nan 8.280 nan 0.000 0.463 132 H N 6.546 125.223 119.070 -0.655 0.000 2.133 132 H HA -0.140 4.416 4.556 -0.000 0.000 0.319 132 H C -1.772 173.588 175.328 0.053 0.000 0.911 132 H CA 0.958 56.798 56.048 -0.347 0.000 1.058 132 H CB -0.304 29.130 29.762 -0.547 0.000 1.594 132 H HN 0.656 nan 8.280 nan 0.000 0.331 133 P HA -0.167 nan 4.420 nan 0.000 0.221 133 P C 1.017 178.387 177.300 0.117 0.000 1.145 133 P CA 1.496 64.669 63.100 0.122 0.000 0.795 133 P CB 0.271 31.992 31.700 0.034 0.000 0.775 134 E N -0.284 119.980 120.200 0.106 0.000 2.478 134 E HA -0.022 4.328 4.350 -0.000 0.000 0.198 134 E C 1.825 178.479 176.600 0.089 0.000 1.046 134 E CA 0.613 57.060 56.400 0.078 0.000 0.870 134 E CB -1.063 28.673 29.700 0.058 0.000 0.818 134 E HN 0.307 nan 8.360 nan 0.000 0.527 135 L N -0.852 120.469 121.223 0.163 0.000 2.638 135 L HA 0.240 4.580 4.340 -0.000 0.000 0.232 135 L C 1.411 178.332 176.870 0.084 0.000 1.099 135 L CA -0.272 54.663 54.840 0.157 0.000 0.883 135 L CB -0.057 42.145 42.059 0.237 0.000 1.136 135 L HN 0.033 nan 8.230 nan 0.000 0.492 136 F N 1.397 121.206 119.950 -0.235 0.000 2.026 136 F HA -0.304 4.223 4.527 -0.000 0.000 0.296 136 F C 2.217 177.745 175.800 -0.452 0.000 1.133 136 F CA 1.976 59.532 58.000 -0.741 0.000 1.188 136 F CB -0.350 38.137 39.000 -0.854 0.000 0.968 136 F HN -0.022 nan 8.300 nan 0.000 0.476 137 L N 0.776 121.801 121.223 -0.329 0.000 2.013 137 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 137 L C 1.976 178.672 176.870 -0.290 0.000 1.073 137 L CA 2.275 56.906 54.840 -0.348 0.000 0.753 137 L CB -1.286 40.678 42.059 -0.158 0.000 0.890 137 L HN 0.119 nan 8.230 nan 0.000 0.432 138 D N -1.295 118.999 120.400 -0.177 0.000 2.178 138 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 138 D C 2.070 178.299 176.300 -0.118 0.000 0.980 138 D CA 1.668 55.601 54.000 -0.112 0.000 0.842 138 D CB -0.116 40.656 40.800 -0.048 0.000 0.948 138 D HN 0.415 nan 8.370 nan 0.000 0.472 139 T N 0.668 115.121 114.554 -0.167 0.000 2.777 139 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 139 T C 1.900 176.483 174.700 -0.196 0.000 1.040 139 T CA 0.969 62.996 62.100 -0.122 0.000 1.141 139 T CB 0.025 68.845 68.868 -0.080 0.000 0.868 139 T HN 0.165 nan 8.240 nan 0.000 0.444 140 K N 1.115 121.274 120.400 -0.401 0.000 2.026 140 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 140 K C 2.428 178.930 176.600 -0.162 0.000 1.048 140 K CA 1.188 57.257 56.287 -0.363 0.000 0.929 140 K CB -0.081 32.079 32.500 -0.567 0.000 0.713 140 K HN 0.258 nan 8.250 nan 0.000 0.439 141 K N 0.422 120.728 120.400 -0.156 0.000 2.057 141 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 141 K C 2.198 178.815 176.600 0.029 0.000 1.049 141 K CA 1.317 57.561 56.287 -0.071 0.000 0.931 141 K CB -0.143 32.300 32.500 -0.095 0.000 0.714 141 K HN 0.141 nan 8.250 nan 0.000 0.440 142 A N 1.009 123.841 122.820 0.020 0.000 2.015 142 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 142 A C 1.956 179.619 177.584 0.130 0.000 1.163 142 A CA 1.077 53.165 52.037 0.085 0.000 0.646 142 A CB -0.354 18.695 19.000 0.081 0.000 0.806 142 A HN 0.159 nan 8.150 nan 0.000 0.448 143 L N -2.145 119.120 121.223 0.069 0.000 2.446 143 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 143 L C 2.199 179.059 176.870 -0.018 0.000 1.116 143 L CA 0.239 55.090 54.840 0.018 0.000 0.844 143 L CB -0.379 41.648 42.059 -0.054 0.000 0.970 143 L HN 0.453 nan 8.230 nan 0.000 0.457 144 F N 3.021 122.915 119.950 -0.093 0.000 2.065 144 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 144 F C -0.332 175.425 175.800 -0.072 0.000 1.112 144 F CA 1.803 59.752 58.000 -0.084 0.000 1.212 144 F CB -1.405 37.558 39.000 -0.063 0.000 0.975 144 F HN 0.051 nan 8.300 nan 0.000 0.476 145 P HA -0.176 nan 4.420 nan 0.000 0.218 145 P C 2.082 179.223 177.300 -0.265 0.000 1.149 145 P CA 1.332 64.308 63.100 -0.207 0.000 0.817 145 P CB -0.295 31.422 31.700 0.029 0.000 0.785 146 L N -0.198 120.851 121.223 -0.290 0.000 2.017 146 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 146 L C 2.592 179.207 176.870 -0.424 0.000 1.073 146 L CA 1.642 56.166 54.840 -0.527 0.000 0.745 146 L CB -1.554 39.998 42.059 -0.844 0.000 0.894 146 L HN -0.203 nan 8.230 nan 0.000 0.432 147 L N -1.113 119.890 121.223 -0.366 0.000 2.042 147 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 147 L C 2.539 179.251 176.870 -0.263 0.000 1.076 147 L CA 1.255 55.915 54.840 -0.300 0.000 0.749 147 L CB -0.777 41.110 42.059 -0.287 0.000 0.893 147 L HN 0.375 nan 8.230 nan 0.000 0.432 148 L N -0.329 120.672 121.223 -0.370 0.000 2.042 148 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 148 L C 2.590 179.333 176.870 -0.212 0.000 1.076 148 L CA 1.791 56.439 54.840 -0.320 0.000 0.749 148 L CB -0.548 41.239 42.059 -0.452 0.000 0.893 148 L HN 0.258 nan 8.230 nan 0.000 0.432 149 Q N -0.857 118.811 119.800 -0.219 0.000 2.084 149 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 149 Q C 2.314 178.225 176.000 -0.147 0.000 0.978 149 Q CA 1.873 57.579 55.803 -0.163 0.000 0.844 149 Q CB -0.285 28.352 28.738 -0.169 0.000 0.898 149 Q HN 0.535 nan 8.270 nan 0.000 0.426 150 L N 0.048 121.163 121.223 -0.181 0.000 2.083 150 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 150 L C 2.612 179.428 176.870 -0.091 0.000 1.083 150 L CA 1.120 55.876 54.840 -0.141 0.000 0.752 150 L CB -0.345 41.617 42.059 -0.163 0.000 0.899 150 L HN 0.167 nan 8.230 nan 0.000 0.433 151 R N 0.209 120.655 120.500 -0.089 0.000 2.115 151 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 151 R C 1.924 178.192 176.300 -0.053 0.000 1.111 151 R CA 1.163 57.229 56.100 -0.057 0.000 0.976 151 R CB 0.100 30.366 30.300 -0.057 0.000 0.870 151 R HN 0.285 nan 8.270 nan 0.000 0.445 152 R N -0.463 119.997 120.500 -0.066 0.000 2.362 152 R HA 0.088 4.428 4.340 -0.000 0.000 0.227 152 R C 0.060 176.333 176.300 -0.045 0.000 0.905 152 R CA 0.150 56.219 56.100 -0.051 0.000 1.067 152 R CB 0.216 30.483 30.300 -0.055 0.000 1.078 152 R HN 0.147 nan 8.270 nan 0.000 0.516 153 N N 1.781 120.451 118.700 -0.050 0.000 2.740 153 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 153 N C -0.038 175.449 175.510 -0.038 0.000 1.062 153 N CA 0.695 53.720 53.050 -0.042 0.000 0.704 153 N CB -0.770 37.700 38.487 -0.029 0.000 0.968 153 N HN 0.425 nan 8.380 nan 0.000 0.547 154 Q N -0.603 119.168 119.800 -0.048 0.000 2.319 154 Q HA 0.216 4.556 4.340 -0.000 0.000 0.202 154 Q C 0.328 176.312 176.000 -0.027 0.000 0.896 154 Q CA 0.036 55.818 55.803 -0.036 0.000 0.942 154 Q CB 0.612 29.326 28.738 -0.041 0.000 1.083 154 Q HN 0.488 nan 8.270 nan 0.000 0.510 155 L N 1.420 122.620 121.223 -0.038 0.000 2.397 155 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 155 L C 0.330 177.199 176.870 -0.002 0.000 1.148 155 L CA -0.738 54.092 54.840 -0.017 0.000 0.825 155 L CB 0.665 42.699 42.059 -0.043 0.000 1.117 155 L HN 0.122 nan 8.230 nan 0.000 0.456 156 A N 5.333 128.164 122.820 0.019 0.000 2.466 156 A HA 0.214 4.534 4.320 -0.000 0.000 0.238 156 A C -1.608 175.978 177.584 0.003 0.000 1.074 156 A CA -0.909 51.137 52.037 0.014 0.000 0.774 156 A CB -0.116 18.898 19.000 0.024 0.000 1.015 156 A HN 0.630 nan 8.150 nan 0.000 0.498 157 P HA -0.188 nan 4.420 nan 0.000 0.214 157 P C 0.549 177.823 177.300 -0.044 0.000 1.169 157 P CA 1.748 64.841 63.100 -0.012 0.000 0.908 157 P CB 0.074 31.779 31.700 0.009 0.000 0.791 158 D N -1.382 118.996 120.400 -0.037 0.000 2.149 158 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 158 D C 1.827 178.077 176.300 -0.083 0.000 0.990 158 D CA 0.867 54.819 54.000 -0.080 0.000 0.839 158 D CB -0.780 39.998 40.800 -0.036 0.000 0.948 158 D HN 0.020 nan 8.370 nan 0.000 0.460 159 L N 0.267 121.481 121.223 -0.016 0.000 2.072 159 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 159 L C 2.065 178.956 176.870 0.035 0.000 1.079 159 L CA 1.045 55.914 54.840 0.049 0.000 0.752 159 L CB -0.713 41.419 42.059 0.120 0.000 0.906 159 L HN 0.038 nan 8.230 nan 0.000 0.436 160 L N -0.771 120.444 121.223 -0.014 0.000 2.046 160 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 160 L C 2.326 179.153 176.870 -0.073 0.000 1.077 160 L CA 1.681 56.498 54.840 -0.039 0.000 0.747 160 L CB -0.506 41.526 42.059 -0.046 0.000 0.896 160 L HN 0.238 nan 8.230 nan 0.000 0.432 161 I N -1.016 119.467 120.570 -0.146 0.000 2.163 161 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 161 I C 2.368 178.335 176.117 -0.250 0.000 1.085 161 I CA 1.605 62.735 61.300 -0.283 0.000 1.347 161 I CB -0.384 37.282 38.000 -0.557 0.000 1.044 161 I HN 0.257 nan 8.210 nan 0.000 0.408 162 S N 0.704 116.291 115.700 -0.189 0.000 2.356 162 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 162 S C 1.877 176.496 174.600 0.032 0.000 1.032 162 S CA 1.241 59.384 58.200 -0.095 0.000 1.005 162 S CB -0.492 62.675 63.200 -0.056 0.000 0.867 162 S HN 0.312 nan 8.310 nan 0.000 0.449 163 L N 2.180 123.452 121.223 0.082 0.000 2.017 163 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 163 L C 2.377 179.310 176.870 0.105 0.000 1.073 163 L CA 2.010 56.934 54.840 0.140 0.000 0.745 163 L CB -1.141 40.980 42.059 0.105 0.000 0.894 163 L HN 0.245 nan 8.230 nan 0.000 0.432 164 A N -1.605 121.244 122.820 0.047 0.000 1.908 164 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 164 A C 2.270 179.909 177.584 0.092 0.000 1.181 164 A CA 2.357 54.427 52.037 0.055 0.000 0.627 164 A CB -1.273 17.727 19.000 -0.000 0.000 0.818 164 A HN 0.543 nan 8.150 nan 0.000 0.445 165 T N -0.364 114.228 114.554 0.064 0.000 2.708 165 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 165 T C 1.893 176.721 174.700 0.214 0.000 1.037 165 T CA 1.628 63.795 62.100 0.113 0.000 1.146 165 T CB -0.451 68.473 68.868 0.093 0.000 0.865 165 T HN 0.169 nan 8.240 nan 0.000 0.435 166 V N 1.327 121.371 119.914 0.216 0.000 2.295 166 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 166 V C 2.428 178.663 176.094 0.236 0.000 1.049 166 V CA 1.403 63.857 62.300 0.256 0.000 1.024 166 V CB -0.635 31.346 31.823 0.263 0.000 0.648 166 V HN 0.322 nan 8.190 nan 0.000 0.447 167 L N -0.998 120.363 121.223 0.229 0.000 2.131 167 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 167 L C 2.278 179.254 176.870 0.177 0.000 1.092 167 L CA 1.841 56.857 54.840 0.293 0.000 0.759 167 L CB -1.331 40.936 42.059 0.346 0.000 0.903 167 L HN 0.507 nan 8.230 nan 0.000 0.435 168 Y N 0.058 120.367 120.300 0.014 0.000 2.114 168 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 168 Y C 2.734 178.590 175.900 -0.073 0.000 1.143 168 Y CA 1.906 59.944 58.100 -0.102 0.000 1.135 168 Y CB -0.596 37.748 38.460 -0.192 0.000 0.980 168 Y HN 0.316 nan 8.280 nan 0.000 0.499 169 H N -1.037 117.885 119.070 -0.246 0.000 2.423 169 H HA -0.126 4.430 4.556 -0.000 0.000 0.297 169 H C 2.009 177.222 175.328 -0.192 0.000 1.075 169 H CA 1.206 57.073 56.048 -0.302 0.000 1.342 169 H CB -0.148 29.599 29.762 -0.024 0.000 1.395 169 H HN 0.355 nan 8.280 nan 0.000 0.530 170 L N 0.996 122.257 121.223 0.063 0.000 2.131 170 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 170 L C 1.673 178.568 176.870 0.043 0.000 1.092 170 L CA 1.617 56.511 54.840 0.090 0.000 0.759 170 L CB -0.313 41.862 42.059 0.194 0.000 0.903 170 L HN 0.294 nan 8.230 nan 0.000 0.435 171 Q N -1.123 118.630 119.800 -0.077 0.000 2.488 171 Q HA -0.087 4.253 4.340 -0.000 0.000 0.211 171 Q C 0.061 175.971 176.000 -0.150 0.000 0.967 171 Q CA 0.284 55.998 55.803 -0.148 0.000 0.926 171 Q CB 0.147 28.690 28.738 -0.325 0.000 0.992 171 Q HN 0.411 nan 8.270 nan 0.000 0.506 172 Q N -0.239 119.459 119.800 -0.170 0.000 2.431 172 Q HA 0.162 4.502 4.340 -0.000 0.000 0.249 172 Q C -1.936 174.028 176.000 -0.059 0.000 1.025 172 Q CA -2.170 53.558 55.803 -0.125 0.000 0.835 172 Q CB 1.441 30.082 28.738 -0.162 0.000 1.207 172 Q HN -0.082 nan 8.270 nan 0.000 0.490 173 P HA -0.235 nan 4.420 nan 0.000 0.216 173 P C 0.031 177.312 177.300 -0.032 0.000 1.157 173 P CA 1.484 64.562 63.100 -0.036 0.000 0.880 173 P CB 0.332 32.009 31.700 -0.038 0.000 0.791 174 K N -0.455 119.929 120.400 -0.028 0.000 2.546 174 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 174 K C 0.553 177.142 176.600 -0.018 0.000 1.028 174 K CA 0.512 56.787 56.287 -0.021 0.000 1.150 174 K CB -0.096 32.395 32.500 -0.015 0.000 0.876 174 K HN 0.334 nan 8.250 nan 0.000 0.508 175 E N 0.165 120.353 120.200 -0.020 0.000 2.812 175 E HA 0.029 4.379 4.350 -0.000 0.000 0.211 175 E C 0.633 177.215 176.600 -0.029 0.000 0.986 175 E CA -0.065 56.320 56.400 -0.025 0.000 1.119 175 E CB 0.356 30.067 29.700 0.018 0.000 1.046 175 E HN 0.093 nan 8.360 nan 0.000 0.474 176 I N 1.693 122.250 120.570 -0.020 0.000 2.335 176 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 176 I C 1.587 177.697 176.117 -0.012 0.000 1.129 176 I CA 1.518 62.812 61.300 -0.009 0.000 1.402 176 I CB -0.035 37.956 38.000 -0.015 0.000 1.069 176 I HN 0.126 nan 8.210 nan 0.000 0.424 177 N N 0.141 118.825 118.700 -0.027 0.000 2.270 177 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 177 N C 1.857 177.336 175.510 -0.050 0.000 1.016 177 N CA 1.246 54.281 53.050 -0.024 0.000 0.870 177 N CB -0.121 38.352 38.487 -0.022 0.000 0.979 177 N HN 0.404 nan 8.380 nan 0.000 0.431 178 L N 0.498 121.643 121.223 -0.129 0.000 2.217 178 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 178 L C 2.455 179.216 176.870 -0.180 0.000 1.107 178 L CA 0.485 55.155 54.840 -0.283 0.000 0.783 178 L CB -0.388 41.262 42.059 -0.682 0.000 0.919 178 L HN 0.068 nan 8.230 nan 0.000 0.442 179 A N 0.016 122.817 122.820 -0.031 0.000 1.872 179 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 179 A C 2.335 180.002 177.584 0.139 0.000 1.187 179 A CA 1.370 53.481 52.037 0.124 0.000 0.614 179 A CB -0.687 18.386 19.000 0.122 0.000 0.826 179 A HN 0.144 nan 8.150 nan 0.000 0.442 180 V N 0.016 119.985 119.914 0.092 0.000 2.343 180 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 180 V C 2.643 178.836 176.094 0.163 0.000 1.051 180 V CA 2.270 64.649 62.300 0.132 0.000 1.036 180 V CB -0.921 30.946 31.823 0.074 0.000 0.654 180 V HN 0.628 nan 8.190 nan 0.000 0.451 181 Q N -0.244 119.609 119.800 0.089 0.000 2.084 181 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 181 Q C 2.497 178.553 176.000 0.092 0.000 0.978 181 Q CA 2.014 57.860 55.803 0.070 0.000 0.844 181 Q CB -0.218 28.535 28.738 0.026 0.000 0.898 181 Q HN 0.627 nan 8.270 nan 0.000 0.426 182 S N -0.060 115.715 115.700 0.124 0.000 2.368 182 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 182 S C 1.586 176.269 174.600 0.139 0.000 1.029 182 S CA 0.986 59.275 58.200 0.148 0.000 0.988 182 S CB -0.404 62.934 63.200 0.229 0.000 0.838 182 S HN 0.438 nan 8.310 nan 0.000 0.462 183 Y N 1.682 122.025 120.300 0.072 0.000 2.207 183 Y HA -0.147 4.403 4.550 -0.000 0.000 0.287 183 Y C 2.217 178.137 175.900 0.033 0.000 1.156 183 Y CA 1.373 59.509 58.100 0.060 0.000 1.182 183 Y CB -0.382 38.115 38.460 0.063 0.000 0.979 183 Y HN 0.115 nan 8.280 nan 0.000 0.521 184 M N 0.587 120.173 119.600 -0.023 0.000 2.159 184 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 184 M C 1.971 178.186 176.300 -0.141 0.000 1.063 184 M CA 1.757 56.993 55.300 -0.106 0.000 1.110 184 M CB -0.339 32.271 32.600 0.016 0.000 1.374 184 M HN 0.131 nan 8.290 nan 0.000 0.411 185 K N -0.692 119.664 120.400 -0.074 0.000 2.002 185 K HA -0.177 4.142 4.320 -0.000 0.000 0.209 185 K C 1.841 178.373 176.600 -0.113 0.000 1.048 185 K CA 1.521 57.772 56.287 -0.059 0.000 0.930 185 K CB -0.821 31.676 32.500 -0.005 0.000 0.714 185 K HN 0.223 nan 8.250 nan 0.000 0.438 186 L N 1.777 122.917 121.223 -0.139 0.000 2.043 186 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 186 L C 2.240 178.954 176.870 -0.261 0.000 1.075 186 L CA 2.272 57.012 54.840 -0.168 0.000 0.752 186 L CB -0.778 41.205 42.059 -0.126 0.000 0.891 186 L HN 0.256 nan 8.230 nan 0.000 0.432 187 S N -1.683 113.774 115.700 -0.405 0.000 2.481 187 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 187 S C 1.760 176.225 174.600 -0.226 0.000 0.996 187 S CA 1.001 58.968 58.200 -0.389 0.000 0.942 187 S CB -0.635 62.242 63.200 -0.539 0.000 0.768 187 S HN 0.373 nan 8.310 nan 0.000 0.520 188 I N 1.517 121.983 120.570 -0.174 0.000 3.728 188 I HA 0.334 4.504 4.170 -0.000 0.000 0.307 188 I C 1.784 177.848 176.117 -0.089 0.000 1.276 188 I CA 0.472 61.708 61.300 -0.108 0.000 1.285 188 I CB -0.104 37.850 38.000 -0.076 0.000 1.038 188 I HN 0.532 nan 8.210 nan 0.000 0.445 189 G N 0.611 109.349 108.800 -0.104 0.000 2.141 189 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 189 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 189 G C 0.140 175.009 174.900 -0.051 0.000 0.984 189 G CA -0.242 44.811 45.100 -0.079 0.000 0.660 189 G HN 0.291 nan 8.290 nan 0.000 0.525 190 N N -0.361 118.309 118.700 -0.049 0.000 2.430 190 N HA 0.574 5.314 4.740 -0.000 0.000 0.298 190 N C 0.339 175.831 175.510 -0.030 0.000 1.130 190 N CA -0.460 52.578 53.050 -0.020 0.000 0.894 190 N CB 1.916 40.403 38.487 -0.000 0.000 1.209 190 N HN 0.087 nan 8.380 nan 0.000 0.503 191 V N 0.856 120.761 119.914 -0.015 0.000 2.572 191 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 191 V C 0.520 176.559 176.094 -0.091 0.000 1.039 191 V CA -0.535 61.709 62.300 -0.093 0.000 1.055 191 V CB 0.385 32.158 31.823 -0.084 0.000 0.969 191 V HN 0.747 nan 8.190 nan 0.000 0.482 192 A N 5.699 128.414 122.820 -0.175 0.000 2.258 192 A HA 0.678 4.998 4.320 -0.000 0.000 0.316 192 A C -1.022 176.470 177.584 -0.154 0.000 1.279 192 A CA -0.529 51.472 52.037 -0.059 0.000 0.876 192 A CB 0.317 19.326 19.000 0.016 0.000 1.170 192 A HN 0.832 nan 8.150 nan 0.000 0.520 193 W N 2.278 123.630 121.300 0.086 0.000 2.570 193 W HA 0.518 5.177 4.660 -0.000 0.000 0.337 193 W C -2.254 174.340 176.519 0.125 0.000 1.067 193 W CA -2.309 55.081 57.345 0.074 0.000 1.229 193 W CB 0.941 30.428 29.460 0.047 0.000 1.355 193 W HN 0.452 nan 8.180 nan 0.000 0.555 194 P HA -0.064 nan 4.420 nan 0.000 0.261 194 P C 0.447 177.972 177.300 0.375 0.000 1.173 194 P CA 0.862 64.135 63.100 0.289 0.000 0.760 194 P CB 0.552 32.272 31.700 0.034 0.000 0.783 195 I N 2.119 123.024 120.570 0.559 0.000 2.628 195 I HA -0.017 4.153 4.170 -0.000 0.000 0.255 195 I C 2.360 178.640 176.117 0.272 0.000 1.119 195 I CA 1.145 62.628 61.300 0.305 0.000 1.448 195 I CB -0.669 37.406 38.000 0.125 0.000 1.133 195 I HN 0.468 nan 8.210 nan 0.000 0.438 196 G N 1.314 110.386 108.800 0.453 0.000 2.433 196 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.216 196 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.216 196 G C 1.023 176.043 174.900 0.201 0.000 1.186 196 G CA 0.325 45.607 45.100 0.303 0.000 0.779 196 G HN 0.098 nan 8.290 nan 0.000 0.543 219 N N -1.209 117.522 118.700 0.052 0.000 2.357 219 N HA 0.813 5.553 4.740 -0.000 0.000 0.284 219 N C -1.033 174.483 175.510 0.009 0.000 1.236 219 N CA -0.241 52.822 53.050 0.023 0.000 0.774 219 N CB 2.018 40.516 38.487 0.017 0.000 1.534 219 N HN 0.444 nan 8.380 nan 0.000 0.478 220 I N -0.228 120.337 120.570 -0.008 0.000 3.191 220 I HA 0.495 4.665 4.170 -0.000 0.000 0.313 220 I C -0.933 175.170 176.117 -0.023 0.000 1.193 220 I CA -0.868 60.423 61.300 -0.015 0.000 0.968 220 I CB 2.102 40.086 38.000 -0.027 0.000 1.262 220 I HN 0.152 nan 8.210 nan 0.000 0.456 221 M N 3.493 123.080 119.600 -0.021 0.000 2.456 221 M HA 0.589 5.069 4.480 -0.000 0.000 0.324 221 M C -1.121 175.153 176.300 -0.043 0.000 1.124 221 M CA -0.500 54.784 55.300 -0.028 0.000 0.959 221 M CB 2.546 35.137 32.600 -0.014 0.000 1.692 221 M HN 0.304 nan 8.290 nan 0.000 0.444 222 I N 1.049 121.581 120.570 -0.063 0.000 2.404 222 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 222 I C -0.524 175.546 176.117 -0.079 0.000 0.992 222 I CA -0.619 60.623 61.300 -0.097 0.000 1.149 222 I CB 1.839 39.754 38.000 -0.142 0.000 1.315 222 I HN 0.624 nan 8.210 nan 0.000 0.446 223 D N 3.226 123.579 120.400 -0.078 0.000 2.487 223 D HA 0.147 4.787 4.640 -0.000 0.000 0.262 223 D C 0.844 177.101 176.300 -0.071 0.000 1.130 223 D CA -0.199 53.770 54.000 -0.050 0.000 1.038 223 D CB 1.430 42.222 40.800 -0.013 0.000 1.142 223 D HN 0.514 nan 8.370 nan 0.000 0.575 224 E N 0.310 120.485 120.200 -0.041 0.000 2.001 224 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 224 E C 1.933 178.510 176.600 -0.039 0.000 0.994 224 E CA 1.496 57.873 56.400 -0.040 0.000 0.815 224 E CB -0.144 29.547 29.700 -0.017 0.000 0.770 224 E HN 0.431 nan 8.360 nan 0.000 0.453 225 R N -0.604 119.898 120.500 0.003 0.000 2.159 225 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 225 R C 1.968 178.294 176.300 0.043 0.000 1.131 225 R CA 1.827 57.956 56.100 0.049 0.000 0.982 225 R CB -0.370 29.984 30.300 0.089 0.000 0.868 225 R HN 0.247 nan 8.270 nan 0.000 0.453 226 T N 0.002 114.527 114.554 -0.048 0.000 2.812 226 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 226 T C 1.650 175.929 174.700 -0.703 0.000 1.042 226 T CA 1.303 63.212 62.100 -0.319 0.000 1.140 226 T CB -0.180 68.587 68.868 -0.169 0.000 0.870 226 T HN 0.209 nan 8.240 nan 0.000 0.445 227 R N 0.794 121.075 120.500 -0.365 0.000 2.120 227 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 227 R C 2.100 178.253 176.300 -0.246 0.000 1.123 227 R CA 0.815 56.726 56.100 -0.315 0.000 0.975 227 R CB -0.854 29.342 30.300 -0.172 0.000 0.866 227 R HN 0.266 nan 8.270 nan 0.000 0.446 228 L N 0.614 121.745 121.223 -0.153 0.000 2.017 228 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 228 L C 1.920 178.822 176.870 0.053 0.000 1.073 228 L CA 1.804 56.629 54.840 -0.025 0.000 0.745 228 L CB -0.690 41.392 42.059 0.040 0.000 0.894 228 L HN 0.505 nan 8.230 nan 0.000 0.432 229 W N -1.377 119.939 121.300 0.026 0.000 2.518 229 W HA 0.002 4.662 4.660 -0.000 0.000 0.273 229 W C 1.901 178.457 176.519 0.063 0.000 1.247 229 W CA 0.324 57.687 57.345 0.029 0.000 1.288 229 W CB -0.810 28.655 29.460 0.009 0.000 1.107 229 W HN 0.110 nan 8.180 nan 0.000 0.586 230 I N 1.939 122.309 120.570 -0.332 0.000 2.361 230 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 230 I C 2.397 178.617 176.117 0.171 0.000 1.133 230 I CA 1.810 62.980 61.300 -0.216 0.000 1.413 230 I CB -0.607 37.051 38.000 -0.571 0.000 1.073 230 I HN -0.079 nan 8.210 nan 0.000 0.424 231 T N -0.250 114.360 114.554 0.092 0.000 2.777 231 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 231 T C 2.071 176.860 174.700 0.149 0.000 1.040 231 T CA 1.547 63.735 62.100 0.147 0.000 1.141 231 T CB -0.087 68.823 68.868 0.070 0.000 0.868 231 T HN 0.242 nan 8.240 nan 0.000 0.444 232 S N 0.975 116.770 115.700 0.158 0.000 2.447 232 S HA 0.013 4.482 4.470 -0.000 0.000 0.233 232 S C 1.946 176.638 174.600 0.154 0.000 1.006 232 S CA 0.397 58.688 58.200 0.152 0.000 0.957 232 S CB -0.302 62.987 63.200 0.148 0.000 0.773 232 S HN 0.319 nan 8.310 nan 0.000 0.507 233 I N 1.947 122.638 120.570 0.201 0.000 2.286 233 I HA -0.133 4.036 4.170 -0.000 0.000 0.248 233 I C 2.321 178.409 176.117 -0.048 0.000 1.115 233 I CA 1.322 62.717 61.300 0.159 0.000 1.392 233 I CB -0.966 37.233 38.000 0.332 0.000 1.065 233 I HN 0.306 nan 8.210 nan 0.000 0.418 234 K N 1.068 121.327 120.400 -0.235 0.000 2.147 234 K HA -0.155 4.164 4.320 -0.000 0.000 0.205 234 K C 2.206 178.722 176.600 -0.141 0.000 1.049 234 K CA 1.092 57.102 56.287 -0.462 0.000 0.936 234 K CB 0.076 32.274 32.500 -0.503 0.000 0.722 234 K HN 0.276 nan 8.250 nan 0.000 0.446 235 R N 0.256 120.761 120.500 0.007 0.000 2.115 235 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 235 R C 2.322 178.697 176.300 0.125 0.000 1.111 235 R CA 0.933 57.104 56.100 0.118 0.000 0.976 235 R CB -0.199 30.259 30.300 0.263 0.000 0.870 235 R HN 0.202 nan 8.270 nan 0.000 0.445 236 L N 0.370 121.667 121.223 0.123 0.000 2.093 236 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 236 L C 2.298 179.207 176.870 0.065 0.000 1.085 236 L CA 1.160 56.077 54.840 0.129 0.000 0.755 236 L CB -0.377 41.728 42.059 0.078 0.000 0.904 236 L HN 0.171 nan 8.230 nan 0.000 0.435 237 I N -0.032 120.536 120.570 -0.004 0.000 2.202 237 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 237 I C 2.806 178.896 176.117 -0.044 0.000 1.091 237 I CA 1.881 63.162 61.300 -0.032 0.000 1.368 237 I CB -0.617 37.328 38.000 -0.092 0.000 1.058 237 I HN 0.399 nan 8.210 nan 0.000 0.410 238 T N -0.628 113.905 114.554 -0.036 0.000 2.788 238 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 238 T C 1.832 176.440 174.700 -0.154 0.000 1.044 238 T CA 1.045 63.136 62.100 -0.015 0.000 1.139 238 T CB -0.795 68.121 68.868 0.079 0.000 0.867 238 T HN 0.335 nan 8.240 nan 0.000 0.454 239 F N 2.712 122.402 119.950 -0.434 0.000 2.102 239 F HA 0.046 4.572 4.527 -0.000 0.000 0.298 239 F C 2.372 177.958 175.800 -0.357 0.000 1.105 239 F CA 1.781 59.249 58.000 -0.887 0.000 1.239 239 F CB -0.676 37.752 39.000 -0.954 0.000 0.991 239 F HN 0.163 nan 8.300 nan 0.000 0.474 240 E N 0.812 120.786 120.200 -0.376 0.000 2.070 240 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 240 E C 2.216 178.666 176.600 -0.250 0.000 1.004 240 E CA 1.945 58.159 56.400 -0.309 0.000 0.805 240 E CB -0.575 29.085 29.700 -0.066 0.000 0.744 240 E HN 0.664 nan 8.360 nan 0.000 0.451 241 E N -1.170 118.929 120.200 -0.169 0.000 2.085 241 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 241 E C 1.905 178.424 176.600 -0.134 0.000 0.994 241 E CA 1.384 57.718 56.400 -0.111 0.000 0.801 241 E CB -0.453 29.219 29.700 -0.048 0.000 0.743 241 E HN 0.497 nan 8.360 nan 0.000 0.453 242 W N 0.069 121.148 121.300 -0.368 0.000 2.381 242 W HA -0.225 4.435 4.660 -0.000 0.000 0.301 242 W C 1.987 178.286 176.519 -0.366 0.000 1.205 242 W CA 1.730 58.871 57.345 -0.341 0.000 1.285 242 W CB -0.576 28.610 29.460 -0.457 0.000 1.133 242 W HN 0.181 nan 8.180 nan 0.000 0.521 243 Y N 1.724 121.660 120.300 -0.607 0.000 2.070 243 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 243 Y C 2.941 178.478 175.900 -0.605 0.000 1.148 243 Y CA 3.512 61.174 58.100 -0.730 0.000 1.125 243 Y CB -0.951 37.008 38.460 -0.836 0.000 0.975 243 Y HN 0.026 nan 8.280 nan 0.000 0.492 244 T N -3.188 111.174 114.554 -0.319 0.000 3.007 244 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 244 T C 1.864 176.373 174.700 -0.318 0.000 1.107 244 T CA 1.395 63.324 62.100 -0.285 0.000 1.118 244 T CB -0.510 68.280 68.868 -0.129 0.000 0.889 244 T HN 0.273 nan 8.240 nan 0.000 0.506 245 S N 1.827 117.305 115.700 -0.371 0.000 2.458 245 S HA 0.157 4.627 4.470 -0.000 0.000 0.223 245 S C 0.569 174.926 174.600 -0.405 0.000 1.019 245 S CA 0.007 58.014 58.200 -0.323 0.000 0.937 245 S CB -0.129 62.913 63.200 -0.264 0.000 0.788 245 S HN 0.554 nan 8.310 nan 0.000 0.511 246 N N 1.763 120.078 118.700 -0.641 0.000 3.112 246 N HA 0.443 5.183 4.740 -0.000 0.000 0.270 246 N C -0.823 174.431 175.510 -0.426 0.000 1.385 246 N CA -0.089 52.582 53.050 -0.631 0.000 0.986 246 N CB 0.488 38.321 38.487 -1.089 0.000 1.261 246 N HN 0.240 nan 8.380 nan 0.000 0.495 247 H N 0.000 118.788 119.070 -0.470 0.000 2.539 247 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 247 H CA 0.000 55.821 56.048 -0.378 0.000 1.023 247 H CB 0.000 29.483 29.762 -0.466 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496