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 1jjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYIVGLTGG IGSGKTTIAN LFTDLGVPLV DADVVAREVV AKDSPLLSKI DATA SEQUENCE VEHFGAQIXX XXXXLNRAAL RERVFNHDED KLWLNNLLHP AIRERMKQKL DATA SEQUENCE AEQTAPYTLF VVPLLIENKL TALCDRILVV DVSPQTQLAR SAXXXXXNFE DATA SEQUENCE QIQRIMNSQV SQQERLKWAD DVINNDAELA QNLPHLQQKV LELHQFYLQQ DATA SEQUENCE AENKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 T N 1.613 116.174 114.554 0.010 0.000 2.934 2 T HA 0.018 4.372 4.350 0.006 0.000 0.321 2 T C -0.634 174.117 174.700 0.085 0.000 1.080 2 T CA 0.741 62.870 62.100 0.049 0.000 1.132 2 T CB 0.001 68.876 68.868 0.013 0.000 1.039 2 T HN 0.411 nan 8.240 nan 0.000 0.543 3 Y N 5.078 125.389 120.300 0.020 0.000 2.442 3 Y HA 0.432 4.985 4.550 0.006 0.000 0.330 3 Y C 0.051 175.951 175.900 -0.001 0.000 1.129 3 Y CA -0.495 57.606 58.100 0.001 0.000 1.365 3 Y CB 0.254 38.718 38.460 0.005 0.000 1.233 3 Y HN 0.516 nan 8.280 nan 0.000 0.529 4 I N 7.003 127.290 120.570 -0.472 0.000 2.362 4 I HA 0.268 4.442 4.170 0.006 0.000 0.289 4 I C -1.106 174.779 176.117 -0.386 0.000 0.994 4 I CA -0.923 60.196 61.300 -0.301 0.000 1.158 4 I CB 1.496 39.339 38.000 -0.261 0.000 1.315 4 I HN 0.271 nan 8.210 nan 0.000 0.451 5 V N 5.656 125.427 119.914 -0.238 0.000 2.311 5 V HA 0.389 4.512 4.120 0.006 0.000 0.275 5 V C 0.781 176.807 176.094 -0.114 0.000 1.022 5 V CA -0.617 61.504 62.300 -0.298 0.000 0.830 5 V CB 1.196 32.688 31.823 -0.552 0.000 1.012 5 V HN 0.890 nan 8.190 nan 0.000 0.452 6 G N 4.822 113.589 108.800 -0.055 0.000 2.354 6 G HA2 0.441 4.405 3.960 0.006 0.000 0.266 6 G HA3 0.441 4.405 3.960 0.006 0.000 0.266 6 G C -0.753 174.079 174.900 -0.115 0.000 1.242 6 G CA -0.154 44.918 45.100 -0.047 0.000 0.923 6 G HN 0.614 nan 8.290 nan 0.000 0.476 7 L N 3.038 124.170 121.223 -0.152 0.000 2.296 7 L HA 0.850 5.193 4.340 0.006 0.000 0.286 7 L C 0.146 176.934 176.870 -0.137 0.000 1.023 7 L CA -0.203 54.570 54.840 -0.111 0.000 0.812 7 L CB 2.069 44.072 42.059 -0.094 0.000 1.223 7 L HN 0.528 nan 8.230 nan 0.000 0.421 8 T N 2.605 117.102 114.554 -0.095 0.000 2.647 8 T HA 0.944 5.297 4.350 0.006 0.000 0.295 8 T C -0.854 173.813 174.700 -0.055 0.000 1.126 8 T CA -0.238 61.798 62.100 -0.107 0.000 1.040 8 T CB 1.340 70.112 68.868 -0.159 0.000 1.472 8 T HN 1.262 nan 8.240 nan 0.000 0.500 9 G N -0.691 108.074 108.800 -0.057 0.000 2.368 9 G HA2 0.467 4.430 3.960 0.006 0.000 0.303 9 G HA3 0.467 4.430 3.960 0.006 0.000 0.303 9 G C -0.242 174.638 174.900 -0.033 0.000 1.590 9 G CA -0.026 45.058 45.100 -0.027 0.000 0.938 9 G HN 0.943 nan 8.290 nan 0.000 0.675 10 G N -0.719 108.070 108.800 -0.018 0.000 2.634 10 G HA2 0.556 4.519 3.960 0.006 0.000 0.255 10 G HA3 0.556 4.519 3.960 0.006 0.000 0.255 10 G C 0.680 175.569 174.900 -0.018 0.000 1.205 10 G CA -0.183 44.906 45.100 -0.019 0.000 0.884 10 G HN 1.425 nan 8.290 nan 0.000 0.549 11 I N 0.077 120.636 120.570 -0.018 0.000 2.919 11 I HA 0.206 4.380 4.170 0.006 0.000 0.303 11 I C 1.531 177.641 176.117 -0.013 0.000 1.221 11 I CA 1.833 63.122 61.300 -0.018 0.000 1.444 11 I CB 0.370 38.361 38.000 -0.015 0.000 1.331 11 I HN 1.118 nan 8.210 nan 0.000 0.572 12 G N 3.917 112.708 108.800 -0.015 0.000 2.175 12 G HA2 -0.373 3.591 3.960 0.006 0.000 0.265 12 G HA3 -0.373 3.591 3.960 0.006 0.000 0.265 12 G C 0.891 175.790 174.900 -0.003 0.000 0.979 12 G CA 0.840 45.933 45.100 -0.012 0.000 0.663 12 G HN 1.036 nan 8.290 nan 0.000 0.533 13 S N -1.046 114.654 115.700 -0.000 0.000 2.470 13 S HA 0.419 4.892 4.470 0.006 0.000 0.225 13 S C 1.958 176.567 174.600 0.016 0.000 1.006 13 S CA 1.292 59.497 58.200 0.008 0.000 0.934 13 S CB 0.333 63.538 63.200 0.008 0.000 0.778 13 S HN 2.318 nan 8.310 nan 0.000 0.517 14 G N 1.183 109.991 108.800 0.014 0.000 2.155 14 G HA2 -0.161 3.803 3.960 0.006 0.000 0.135 14 G HA3 -0.161 3.803 3.960 0.006 0.000 0.135 14 G C 0.512 175.432 174.900 0.033 0.000 1.023 14 G CA 0.085 45.199 45.100 0.024 0.000 0.688 14 G HN 0.421 nan 8.290 nan 0.000 0.499 15 K N -0.330 120.081 120.400 0.019 0.000 2.063 15 K HA -0.078 4.246 4.320 0.006 0.000 0.208 15 K C 2.547 179.168 176.600 0.036 0.000 1.048 15 K CA 1.901 58.200 56.287 0.020 0.000 0.928 15 K CB -0.225 32.267 32.500 -0.013 0.000 0.713 15 K HN 0.323 nan 8.250 nan 0.000 0.442 16 T N 0.665 115.233 114.554 0.024 0.000 2.746 16 T HA -0.117 4.236 4.350 0.006 0.000 0.267 16 T C 1.948 176.676 174.700 0.048 0.000 1.039 16 T CA 1.697 63.815 62.100 0.029 0.000 1.142 16 T CB -0.318 68.559 68.868 0.015 0.000 0.866 16 T HN 0.271 nan 8.240 nan 0.000 0.444 17 T N 2.592 117.173 114.554 0.045 0.000 2.674 17 T HA -0.051 4.302 4.350 0.006 0.000 0.265 17 T C 1.954 176.700 174.700 0.077 0.000 1.039 17 T CA 0.898 63.027 62.100 0.048 0.000 1.150 17 T CB -0.295 68.596 68.868 0.037 0.000 0.864 17 T HN 0.192 nan 8.240 nan 0.000 0.427 18 I N 1.751 122.385 120.570 0.106 0.000 2.179 18 I HA -0.115 4.059 4.170 0.006 0.000 0.242 18 I C 2.969 179.264 176.117 0.297 0.000 1.088 18 I CA 1.186 62.597 61.300 0.185 0.000 1.357 18 I CB -1.740 36.388 38.000 0.212 0.000 1.051 18 I HN 0.184 nan 8.210 nan 0.000 0.409 19 A N 1.291 124.242 122.820 0.219 0.000 1.940 19 A HA -0.234 4.089 4.320 0.006 0.000 0.219 19 A C 2.075 179.790 177.584 0.217 0.000 1.176 19 A CA 1.948 54.119 52.037 0.223 0.000 0.631 19 A CB -0.749 18.313 19.000 0.103 0.000 0.814 19 A HN 0.432 nan 8.150 nan 0.000 0.446 20 N N 0.071 118.853 118.700 0.136 0.000 2.223 20 N HA -0.078 4.666 4.740 0.006 0.000 0.185 20 N C 1.581 177.137 175.510 0.076 0.000 1.016 20 N CA 1.197 54.301 53.050 0.090 0.000 0.863 20 N CB -0.465 38.053 38.487 0.050 0.000 0.983 20 N HN 0.543 nan 8.380 nan 0.000 0.429 21 L N -0.753 120.509 121.223 0.065 0.000 2.093 21 L HA -0.073 4.270 4.340 0.006 0.000 0.208 21 L C 1.831 178.637 176.870 -0.106 0.000 1.085 21 L CA 0.835 55.646 54.840 -0.049 0.000 0.755 21 L CB -0.398 41.593 42.059 -0.113 0.000 0.904 21 L HN 0.031 nan 8.230 nan 0.000 0.435 22 F N 0.421 120.408 119.950 0.061 0.000 2.113 22 F HA -0.216 4.314 4.527 0.006 0.000 0.297 22 F C 2.930 178.744 175.800 0.023 0.000 1.103 22 F CA 1.847 59.897 58.000 0.082 0.000 1.248 22 F CB -1.061 38.043 39.000 0.174 0.000 0.999 22 F HN 0.161 nan 8.300 nan 0.000 0.475 23 T N -2.874 111.803 114.554 0.204 0.000 2.881 23 T HA -0.177 4.176 4.350 0.006 0.000 0.270 23 T C 1.474 176.196 174.700 0.036 0.000 1.068 23 T CA 1.436 63.593 62.100 0.095 0.000 1.131 23 T CB -0.561 68.350 68.868 0.072 0.000 0.871 23 T HN 0.093 nan 8.240 nan 0.000 0.479 24 D N 1.679 122.089 120.400 0.016 0.000 2.228 24 D HA -0.028 4.615 4.640 0.006 0.000 0.203 24 D C 1.651 177.920 176.300 -0.051 0.000 0.988 24 D CA 0.762 54.749 54.000 -0.022 0.000 0.864 24 D CB -0.301 40.474 40.800 -0.042 0.000 0.928 24 D HN 0.439 nan 8.370 nan 0.000 0.469 25 L N -0.756 120.421 121.223 -0.077 0.000 2.612 25 L HA 0.188 4.531 4.340 0.006 0.000 0.230 25 L C 1.405 178.239 176.870 -0.059 0.000 1.140 25 L CA 0.230 54.985 54.840 -0.142 0.000 0.896 25 L CB -0.136 41.705 42.059 -0.364 0.000 1.065 25 L HN 0.080 nan 8.230 nan 0.000 0.447 26 G N 0.261 109.049 108.800 -0.019 0.000 2.143 26 G HA2 -0.247 3.716 3.960 0.006 0.000 0.248 26 G HA3 -0.247 3.716 3.960 0.006 0.000 0.248 26 G C 0.182 175.075 174.900 -0.012 0.000 0.991 26 G CA 0.069 45.166 45.100 -0.005 0.000 0.689 26 G HN 0.133 nan 8.290 nan 0.000 0.522 27 V N 2.440 122.347 119.914 -0.010 0.000 2.583 27 V HA 0.453 4.576 4.120 0.006 0.000 0.287 27 V C -0.979 175.086 176.094 -0.049 0.000 1.051 27 V CA -1.229 61.019 62.300 -0.087 0.000 1.010 27 V CB 1.366 33.149 31.823 -0.068 0.000 0.988 27 V HN 0.247 nan 8.190 nan 0.000 0.478 28 P HA 0.330 nan 4.420 nan 0.000 0.274 28 P C -1.009 176.280 177.300 -0.019 0.000 1.231 28 P CA -0.443 62.634 63.100 -0.038 0.000 0.790 28 P CB 1.123 32.795 31.700 -0.047 0.000 0.951 29 L N 2.524 123.751 121.223 0.006 0.000 2.385 29 L HA 0.457 4.801 4.340 0.006 0.000 0.273 29 L C -1.166 175.727 176.870 0.039 0.000 0.990 29 L CA -0.731 54.126 54.840 0.030 0.000 0.821 29 L CB 2.182 44.263 42.059 0.037 0.000 1.279 29 L HN 0.046 nan 8.230 nan 0.000 0.412 30 V N 4.357 124.320 119.914 0.081 0.000 2.357 30 V HA 0.443 4.566 4.120 0.006 0.000 0.284 30 V C -0.851 175.338 176.094 0.158 0.000 1.018 30 V CA -0.584 61.785 62.300 0.115 0.000 0.841 30 V CB 1.461 33.358 31.823 0.123 0.000 0.991 30 V HN 0.734 nan 8.190 nan 0.000 0.437 31 D N 3.919 124.368 120.400 0.083 0.000 2.344 31 D HA 0.501 5.145 4.640 0.006 0.000 0.239 31 D C 0.805 177.116 176.300 0.017 0.000 1.064 31 D CA -0.101 53.916 54.000 0.029 0.000 0.829 31 D CB 2.414 43.221 40.800 0.011 0.000 1.129 31 D HN 0.491 nan 8.370 nan 0.000 0.506 32 A N 4.094 126.889 122.820 -0.043 0.000 1.933 32 A HA -0.175 4.149 4.320 0.006 0.000 0.218 32 A C 1.552 179.112 177.584 -0.039 0.000 1.175 32 A CA 1.303 53.310 52.037 -0.050 0.000 0.628 32 A CB -0.090 18.818 19.000 -0.153 0.000 0.814 32 A HN 0.603 nan 8.150 nan 0.000 0.444 33 D N -0.379 119.995 120.400 -0.043 0.000 2.183 33 D HA -0.059 4.585 4.640 0.006 0.000 0.203 33 D C 2.066 178.358 176.300 -0.013 0.000 0.969 33 D CA 1.195 55.177 54.000 -0.030 0.000 0.842 33 D CB -0.249 40.533 40.800 -0.030 0.000 0.957 33 D HN 0.252 nan 8.370 nan 0.000 0.484 34 V N 0.801 120.711 119.914 -0.005 0.000 2.307 34 V HA -0.192 3.931 4.120 0.006 0.000 0.245 34 V C 2.708 178.806 176.094 0.007 0.000 1.045 34 V CA 0.972 63.274 62.300 0.003 0.000 1.024 34 V CB -0.509 31.319 31.823 0.008 0.000 0.651 34 V HN 0.042 nan 8.190 nan 0.000 0.449 35 V N 0.588 120.509 119.914 0.013 0.000 2.332 35 V HA -0.286 3.838 4.120 0.006 0.000 0.248 35 V C 2.707 178.806 176.094 0.008 0.000 1.055 35 V CA 2.073 64.382 62.300 0.015 0.000 1.038 35 V CB -1.211 30.631 31.823 0.031 0.000 0.651 35 V HN 0.568 nan 8.190 nan 0.000 0.450 36 A N -0.638 122.183 122.820 0.002 0.000 2.019 36 A HA -0.198 4.126 4.320 0.006 0.000 0.219 36 A C 2.397 179.986 177.584 0.008 0.000 1.164 36 A CA 1.651 53.690 52.037 0.002 0.000 0.644 36 A CB -0.428 18.567 19.000 -0.008 0.000 0.805 36 A HN 0.514 nan 8.150 nan 0.000 0.449 37 R N -0.314 120.190 120.500 0.006 0.000 2.055 37 R HA -0.059 4.285 4.340 0.006 0.000 0.226 37 R C 2.055 178.361 176.300 0.010 0.000 1.135 37 R CA 1.167 57.272 56.100 0.008 0.000 0.959 37 R CB -0.247 30.055 30.300 0.005 0.000 0.854 37 R HN 0.626 nan 8.270 nan 0.000 0.431 38 E N 0.478 120.684 120.200 0.009 0.000 2.147 38 E HA -0.198 4.155 4.350 0.006 0.000 0.199 38 E C 1.958 178.564 176.600 0.011 0.000 1.005 38 E CA 1.321 57.726 56.400 0.009 0.000 0.810 38 E CB -0.275 29.429 29.700 0.007 0.000 0.736 38 E HN 0.169 nan 8.360 nan 0.000 0.460 39 V N 1.621 121.542 119.914 0.012 0.000 2.759 39 V HA -0.136 3.987 4.120 0.006 0.000 0.256 39 V C 2.062 178.168 176.094 0.019 0.000 1.080 39 V CA 1.556 63.864 62.300 0.013 0.000 1.101 39 V CB -0.042 31.789 31.823 0.013 0.000 0.698 39 V HN 0.256 nan 8.190 nan 0.000 0.477 40 V N -2.580 117.348 119.914 0.023 0.000 3.085 40 V HA 0.682 4.805 4.120 0.006 0.000 0.345 40 V C 0.699 176.810 176.094 0.027 0.000 1.397 40 V CA -0.325 61.994 62.300 0.031 0.000 1.165 40 V CB -0.339 31.507 31.823 0.038 0.000 1.153 40 V HN 0.203 nan 8.190 nan 0.000 0.495 41 A N 1.023 123.856 122.820 0.021 0.000 2.409 41 A HA 0.315 4.638 4.320 0.006 0.000 0.246 41 A C 1.626 179.222 177.584 0.021 0.000 1.099 41 A CA 0.669 52.717 52.037 0.018 0.000 0.789 41 A CB 0.272 19.280 19.000 0.014 0.000 1.053 41 A HN 0.533 nan 8.150 nan 0.000 0.503 42 K N -0.299 120.112 120.400 0.019 0.000 2.000 42 K HA -0.197 4.127 4.320 0.006 0.000 0.218 42 K C -0.520 176.094 176.600 0.023 0.000 1.053 42 K CA 2.048 58.347 56.287 0.020 0.000 0.946 42 K CB -0.211 32.299 32.500 0.016 0.000 0.723 42 K HN 0.704 nan 8.250 nan 0.000 0.446 43 D N 1.225 121.637 120.400 0.019 0.000 2.467 43 D HA 0.127 4.770 4.640 0.006 0.000 0.220 43 D C -0.942 175.370 176.300 0.020 0.000 1.103 43 D CA 0.102 54.114 54.000 0.020 0.000 0.886 43 D CB 1.256 42.066 40.800 0.017 0.000 1.025 43 D HN 0.284 nan 8.370 nan 0.000 0.514 44 S N 1.563 117.278 115.700 0.026 0.000 2.536 44 S HA 0.533 5.007 4.470 0.006 0.000 0.271 44 S C -2.413 172.206 174.600 0.032 0.000 1.134 44 S CA -1.248 56.967 58.200 0.025 0.000 0.897 44 S CB 2.611 65.825 63.200 0.024 0.000 1.094 44 S HN -0.124 nan 8.310 nan 0.000 0.473 45 P HA 0.035 nan 4.420 nan 0.000 0.217 45 P C 1.548 178.872 177.300 0.039 0.000 1.150 45 P CA 0.652 63.770 63.100 0.030 0.000 0.832 45 P CB 0.061 31.773 31.700 0.019 0.000 0.787 46 L N -1.361 119.882 121.223 0.033 0.000 2.046 46 L HA -0.158 4.186 4.340 0.006 0.000 0.208 46 L C 2.328 179.246 176.870 0.080 0.000 1.077 46 L CA 1.100 55.964 54.840 0.041 0.000 0.747 46 L CB -0.979 41.094 42.059 0.024 0.000 0.896 46 L HN 0.034 nan 8.230 nan 0.000 0.432 47 L N 0.190 121.457 121.223 0.073 0.000 2.012 47 L HA -0.234 4.110 4.340 0.006 0.000 0.210 47 L C 2.839 179.778 176.870 0.114 0.000 1.073 47 L CA 2.375 57.269 54.840 0.090 0.000 0.748 47 L CB -0.803 41.294 42.059 0.064 0.000 0.891 47 L HN 0.344 nan 8.230 nan 0.000 0.431 48 S N -1.279 114.477 115.700 0.092 0.000 2.423 48 S HA -0.198 4.276 4.470 0.006 0.000 0.231 48 S C 1.986 176.663 174.600 0.128 0.000 1.014 48 S CA 1.160 59.416 58.200 0.094 0.000 0.965 48 S CB -0.456 62.783 63.200 0.066 0.000 0.785 48 S HN 0.590 nan 8.310 nan 0.000 0.495 49 K N 0.510 120.999 120.400 0.149 0.000 2.155 49 K HA 0.184 4.508 4.320 0.006 0.000 0.203 49 K C 2.002 178.818 176.600 0.361 0.000 1.052 49 K CA 1.263 57.680 56.287 0.217 0.000 0.948 49 K CB -0.300 32.308 32.500 0.180 0.000 0.728 49 K HN 0.431 nan 8.250 nan 0.000 0.448 50 I N 0.714 121.506 120.570 0.370 0.000 2.142 50 I HA -0.283 3.891 4.170 0.006 0.000 0.240 50 I C 2.166 178.542 176.117 0.432 0.000 1.078 50 I CA 1.137 62.757 61.300 0.532 0.000 1.343 50 I CB -0.318 37.926 38.000 0.407 0.000 1.046 50 I HN -0.084 nan 8.210 nan 0.000 0.405 51 V N 0.790 120.867 119.914 0.270 0.000 2.469 51 V HA -0.286 3.837 4.120 0.006 0.000 0.251 51 V C 2.289 178.470 176.094 0.144 0.000 1.064 51 V CA 1.901 64.317 62.300 0.192 0.000 1.066 51 V CB -0.716 31.182 31.823 0.124 0.000 0.667 51 V HN 0.457 nan 8.190 nan 0.000 0.461 52 E N -1.226 119.056 120.200 0.138 0.000 2.150 52 E HA -0.197 4.156 4.350 0.006 0.000 0.193 52 E C 2.196 178.798 176.600 0.003 0.000 0.985 52 E CA 0.989 57.435 56.400 0.076 0.000 0.814 52 E CB -0.144 29.612 29.700 0.094 0.000 0.752 52 E HN 0.686 nan 8.360 nan 0.000 0.466 53 H N -1.125 117.856 119.070 -0.148 0.000 2.415 53 H HA 0.004 4.564 4.556 0.005 0.000 0.297 53 H C 1.236 176.199 175.328 -0.608 0.000 1.048 53 H CA 0.995 56.714 56.048 -0.547 0.000 1.365 53 H CB 0.325 29.378 29.762 -1.181 0.000 1.421 53 H HN 0.139 nan 8.280 nan 0.000 0.533 54 F N -0.103 119.788 119.950 -0.099 0.000 2.559 54 F HA 0.299 4.829 4.527 0.005 0.000 0.286 54 F C 1.318 177.073 175.800 -0.076 0.000 1.108 54 F CA 0.878 58.819 58.000 -0.098 0.000 1.436 54 F CB 0.741 39.736 39.000 -0.007 0.000 1.130 54 F HN 0.276 nan 8.300 nan 0.000 0.584 55 G N -0.225 108.651 108.800 0.126 0.000 2.576 55 G HA2 0.190 4.154 3.960 0.006 0.000 0.686 55 G HA3 0.190 4.154 3.960 0.006 0.000 0.686 55 G C 0.451 175.402 174.900 0.085 0.000 1.242 55 G CA -0.621 44.523 45.100 0.074 0.000 0.819 55 G HN 0.363 nan 8.290 nan 0.000 0.655 56 A N 0.253 123.106 122.820 0.054 0.000 2.019 56 A HA -0.024 4.299 4.320 0.006 0.000 0.219 56 A C 2.239 179.846 177.584 0.038 0.000 1.164 56 A CA 2.303 54.368 52.037 0.046 0.000 0.644 56 A CB -0.512 18.508 19.000 0.032 0.000 0.805 56 A HN 0.944 nan 8.150 nan 0.000 0.449 57 Q N -0.134 119.687 119.800 0.036 0.000 2.340 57 Q HA -0.211 4.132 4.340 0.006 0.000 0.215 57 Q C 1.100 177.112 176.000 0.019 0.000 0.998 57 Q CA 1.369 57.188 55.803 0.027 0.000 0.921 57 Q CB -1.024 27.732 28.738 0.031 0.000 0.926 57 Q HN 0.941 nan 8.270 nan 0.000 0.426 66 N N 4.303 123.001 118.700 -0.003 0.000 2.421 66 N HA 0.224 4.968 4.740 0.006 0.000 0.260 66 N C 0.798 176.295 175.510 -0.021 0.000 1.173 66 N CA 0.052 53.096 53.050 -0.011 0.000 0.960 66 N CB 0.679 39.158 38.487 -0.012 0.000 1.273 66 N HN 0.737 nan 8.380 nan 0.000 0.497 67 R N 2.479 122.970 120.500 -0.016 0.000 2.115 67 R HA -0.044 4.299 4.340 0.006 0.000 0.226 67 R C 1.666 177.953 176.300 -0.023 0.000 1.100 67 R CA 1.321 57.410 56.100 -0.018 0.000 0.980 67 R CB -0.200 30.095 30.300 -0.008 0.000 0.875 67 R HN 0.511 nan 8.270 nan 0.000 0.445 68 A N 1.804 124.613 122.820 -0.018 0.000 1.898 68 A HA -0.028 4.295 4.320 0.006 0.000 0.216 68 A C 2.451 180.019 177.584 -0.027 0.000 1.181 68 A CA 1.472 53.498 52.037 -0.017 0.000 0.620 68 A CB -0.523 18.468 19.000 -0.015 0.000 0.819 68 A HN 0.355 nan 8.150 nan 0.000 0.442 69 A N -0.422 122.378 122.820 -0.033 0.000 1.902 69 A HA -0.061 4.263 4.320 0.006 0.000 0.217 69 A C 2.134 179.671 177.584 -0.079 0.000 1.181 69 A CA 1.783 53.794 52.037 -0.044 0.000 0.623 69 A CB -0.635 18.343 19.000 -0.037 0.000 0.818 69 A HN 0.662 nan 8.150 nan 0.000 0.443 70 L N -0.072 121.087 121.223 -0.106 0.000 2.046 70 L HA -0.126 4.218 4.340 0.006 0.000 0.208 70 L C 2.477 179.267 176.870 -0.134 0.000 1.077 70 L CA 1.877 56.598 54.840 -0.198 0.000 0.747 70 L CB -0.571 41.369 42.059 -0.198 0.000 0.896 70 L HN 0.346 nan 8.230 nan 0.000 0.432 71 R N -0.496 119.972 120.500 -0.053 0.000 2.073 71 R HA -0.211 4.132 4.340 0.006 0.000 0.234 71 R C 2.214 178.543 176.300 0.048 0.000 1.134 71 R CA 1.620 57.724 56.100 0.008 0.000 0.952 71 R CB -0.550 29.767 30.300 0.028 0.000 0.850 71 R HN 0.545 nan 8.270 nan 0.000 0.433 72 E N 0.879 121.089 120.200 0.017 0.000 2.049 72 E HA -0.296 4.058 4.350 0.006 0.000 0.198 72 E C 2.125 178.762 176.600 0.062 0.000 1.007 72 E CA 1.568 57.983 56.400 0.025 0.000 0.809 72 E CB 0.024 29.712 29.700 -0.020 0.000 0.749 72 E HN 0.052 nan 8.360 nan 0.000 0.450 73 R N 0.116 120.616 120.500 0.001 0.000 2.083 73 R HA -0.133 4.210 4.340 0.006 0.000 0.237 73 R C 2.330 178.690 176.300 0.100 0.000 1.137 73 R CA 1.498 57.612 56.100 0.024 0.000 0.951 73 R CB -0.780 29.463 30.300 -0.095 0.000 0.851 73 R HN 0.122 nan 8.270 nan 0.000 0.434 74 V N 0.545 120.493 119.914 0.058 0.000 2.278 74 V HA -0.298 3.825 4.120 0.006 0.000 0.251 74 V C 2.024 178.219 176.094 0.167 0.000 1.062 74 V CA 2.194 64.565 62.300 0.117 0.000 1.038 74 V CB -0.674 31.194 31.823 0.075 0.000 0.646 74 V HN 0.384 nan 8.190 nan 0.000 0.447 75 F N 1.472 121.447 119.950 0.042 0.000 2.225 75 F HA -0.235 4.294 4.527 0.004 0.000 0.302 75 F C 2.153 177.999 175.800 0.077 0.000 1.068 75 F CA 1.574 59.604 58.000 0.050 0.000 1.327 75 F CB -0.513 38.506 39.000 0.032 0.000 1.043 75 F HN 0.266 nan 8.300 nan 0.000 0.506 76 N N -0.547 118.356 118.700 0.338 0.000 2.027 76 N HA -0.238 4.506 4.740 0.006 0.000 0.200 76 N C 0.666 176.336 175.510 0.268 0.000 1.042 76 N CA 2.068 55.283 53.050 0.276 0.000 0.871 76 N CB -0.466 38.143 38.487 0.204 0.000 1.063 76 N HN 0.514 nan 8.380 nan 0.000 0.438 77 H N -1.795 117.322 119.070 0.078 0.000 3.003 77 H HA 0.062 4.620 4.556 0.005 0.000 0.327 77 H C -0.640 174.700 175.328 0.020 0.000 1.353 77 H CA -0.581 55.485 56.048 0.030 0.000 1.142 77 H CB 0.967 30.754 29.762 0.041 0.000 1.864 77 H HN -0.141 nan 8.280 nan 0.000 0.529 78 D N 0.854 120.992 120.400 -0.438 0.000 2.417 78 D HA -0.143 4.500 4.640 0.006 0.000 0.225 78 D C 1.415 177.607 176.300 -0.180 0.000 0.983 78 D CA 1.112 54.918 54.000 -0.323 0.000 0.949 78 D CB 0.229 40.787 40.800 -0.404 0.000 0.879 78 D HN 0.490 nan 8.370 nan 0.000 0.520 79 E N -0.028 120.107 120.200 -0.108 0.000 2.060 79 E HA -0.121 4.233 4.350 0.006 0.000 0.189 79 E C 1.034 177.704 176.600 0.116 0.000 0.974 79 E CA 0.685 57.094 56.400 0.015 0.000 0.808 79 E CB 0.284 30.036 29.700 0.087 0.000 0.768 79 E HN 0.067 nan 8.360 nan 0.000 0.453 80 D N 0.374 120.877 120.400 0.171 0.000 2.234 80 D HA -0.077 4.566 4.640 0.006 0.000 0.205 80 D C 1.622 178.120 176.300 0.331 0.000 0.962 80 D CA 0.790 54.966 54.000 0.294 0.000 0.855 80 D CB 0.090 41.133 40.800 0.406 0.000 0.951 80 D HN 0.113 nan 8.370 nan 0.000 0.500 81 K N 0.371 120.880 120.400 0.182 0.000 2.026 81 K HA -0.032 4.291 4.320 0.006 0.000 0.208 81 K C 2.196 178.831 176.600 0.059 0.000 1.048 81 K CA 0.526 56.877 56.287 0.107 0.000 0.929 81 K CB -0.060 32.451 32.500 0.018 0.000 0.713 81 K HN 0.092 nan 8.250 nan 0.000 0.439 82 L N -0.326 120.919 121.223 0.038 0.000 2.013 82 L HA -0.225 4.118 4.340 0.006 0.000 0.212 82 L C 2.385 179.266 176.870 0.017 0.000 1.073 82 L CA 1.739 56.575 54.840 -0.008 0.000 0.753 82 L CB -0.444 41.614 42.059 -0.002 0.000 0.890 82 L HN 0.442 nan 8.230 nan 0.000 0.432 83 W N 0.258 121.515 121.300 -0.072 0.000 2.358 83 W HA -0.265 4.397 4.660 0.005 0.000 0.303 83 W C 2.341 178.790 176.519 -0.117 0.000 1.208 83 W CA 1.224 58.493 57.345 -0.126 0.000 1.274 83 W CB -0.095 29.238 29.460 -0.212 0.000 1.138 83 W HN 0.041 nan 8.180 nan 0.000 0.515 84 L N 1.529 122.897 121.223 0.242 0.000 2.072 84 L HA -0.167 4.177 4.340 0.006 0.000 0.205 84 L C 1.937 178.713 176.870 -0.157 0.000 1.079 84 L CA 2.044 56.956 54.840 0.120 0.000 0.752 84 L CB -1.253 40.992 42.059 0.310 0.000 0.906 84 L HN -0.076 nan 8.230 nan 0.000 0.436 85 N N 0.081 118.651 118.700 -0.216 0.000 2.166 85 N HA -0.160 4.584 4.740 0.006 0.000 0.186 85 N C 1.553 176.808 175.510 -0.424 0.000 1.019 85 N CA 1.217 53.957 53.050 -0.516 0.000 0.856 85 N CB -0.580 37.462 38.487 -0.742 0.000 0.993 85 N HN 0.381 nan 8.380 nan 0.000 0.426 86 N N 0.917 119.410 118.700 -0.345 0.000 2.223 86 N HA -0.091 4.652 4.740 0.006 0.000 0.185 86 N C 1.735 177.041 175.510 -0.340 0.000 1.016 86 N CA 0.337 53.200 53.050 -0.311 0.000 0.863 86 N CB -0.187 38.117 38.487 -0.306 0.000 0.983 86 N HN 0.301 nan 8.380 nan 0.000 0.429 87 L N 0.193 121.139 121.223 -0.462 0.000 2.102 87 L HA 0.058 4.401 4.340 0.006 0.000 0.202 87 L C 1.813 178.563 176.870 -0.201 0.000 1.076 87 L CA 0.728 55.323 54.840 -0.409 0.000 0.761 87 L CB -0.036 41.644 42.059 -0.631 0.000 0.921 87 L HN 0.078 nan 8.230 nan 0.000 0.444 88 L N -1.742 119.401 121.223 -0.133 0.000 2.162 88 L HA -0.118 4.225 4.340 0.006 0.000 0.205 88 L C 2.446 179.366 176.870 0.084 0.000 1.086 88 L CA 0.588 55.423 54.840 -0.007 0.000 0.778 88 L CB -0.834 41.254 42.059 0.049 0.000 0.928 88 L HN 0.334 nan 8.230 nan 0.000 0.446 89 H N 0.415 119.440 119.070 -0.074 0.000 2.319 89 H HA -0.134 4.425 4.556 0.005 0.000 0.299 89 H C -0.405 174.893 175.328 -0.050 0.000 1.092 89 H CA 1.311 57.325 56.048 -0.055 0.000 1.302 89 H CB -0.891 28.838 29.762 -0.056 0.000 1.373 89 H HN 0.275 nan 8.280 nan 0.000 0.497 90 P HA -0.102 nan 4.420 nan 0.000 0.217 90 P C 1.354 178.653 177.300 -0.002 0.000 1.150 90 P CA 1.552 64.659 63.100 0.012 0.000 0.832 90 P CB -0.020 31.668 31.700 -0.021 0.000 0.787 91 A N -0.640 122.176 122.820 -0.007 0.000 1.902 91 A HA -0.175 4.148 4.320 0.006 0.000 0.217 91 A C 2.192 179.775 177.584 -0.002 0.000 1.181 91 A CA 1.444 53.474 52.037 -0.011 0.000 0.623 91 A CB -1.633 17.357 19.000 -0.016 0.000 0.818 91 A HN 0.099 nan 8.150 nan 0.000 0.443 92 I N -1.066 119.508 120.570 0.007 0.000 2.179 92 I HA -0.261 3.913 4.170 0.006 0.000 0.242 92 I C 2.700 178.819 176.117 0.004 0.000 1.088 92 I CA 1.620 62.921 61.300 0.002 0.000 1.357 92 I CB -0.319 37.674 38.000 -0.011 0.000 1.051 92 I HN 0.349 nan 8.210 nan 0.000 0.409 93 R N 0.788 121.287 120.500 -0.001 0.000 2.096 93 R HA -0.224 4.119 4.340 0.006 0.000 0.240 93 R C 2.214 178.509 176.300 -0.009 0.000 1.139 93 R CA 1.746 57.848 56.100 0.004 0.000 0.952 93 R CB -0.118 30.181 30.300 -0.002 0.000 0.854 93 R HN 0.308 nan 8.270 nan 0.000 0.436 94 E N 0.042 120.233 120.200 -0.015 0.000 2.106 94 E HA -0.200 4.153 4.350 0.006 0.000 0.192 94 E C 1.995 178.576 176.600 -0.031 0.000 0.984 94 E CA 0.955 57.339 56.400 -0.026 0.000 0.806 94 E CB -0.204 29.482 29.700 -0.023 0.000 0.750 94 E HN 0.176 nan 8.360 nan 0.000 0.458 95 R N 0.721 121.209 120.500 -0.019 0.000 2.092 95 R HA 0.007 4.351 4.340 0.006 0.000 0.231 95 R C 2.281 178.564 176.300 -0.028 0.000 1.119 95 R CA 1.191 57.279 56.100 -0.019 0.000 0.970 95 R CB -0.389 29.907 30.300 -0.007 0.000 0.864 95 R HN 0.117 nan 8.270 nan 0.000 0.440 96 M N 0.294 119.885 119.600 -0.016 0.000 2.065 96 M HA -0.209 4.274 4.480 0.006 0.000 0.259 96 M C 2.085 178.288 176.300 -0.162 0.000 1.069 96 M CA 2.144 57.420 55.300 -0.040 0.000 1.110 96 M CB -0.314 32.322 32.600 0.059 0.000 1.328 96 M HN 0.055 nan 8.290 nan 0.000 0.405 97 K N -0.126 120.190 120.400 -0.140 0.000 2.044 97 K HA -0.248 4.075 4.320 0.006 0.000 0.210 97 K C 2.102 178.624 176.600 -0.130 0.000 1.049 97 K CA 1.617 57.809 56.287 -0.160 0.000 0.927 97 K CB -0.352 32.084 32.500 -0.108 0.000 0.713 97 K HN 0.429 nan 8.250 nan 0.000 0.443 98 Q N 1.062 120.809 119.800 -0.089 0.000 2.045 98 Q HA -0.205 4.138 4.340 0.006 0.000 0.206 98 Q C 1.942 177.897 176.000 -0.076 0.000 0.991 98 Q CA 1.756 57.518 55.803 -0.068 0.000 0.851 98 Q CB 0.090 28.799 28.738 -0.047 0.000 0.911 98 Q HN 0.253 nan 8.270 nan 0.000 0.418 99 K N -0.025 120.325 120.400 -0.082 0.000 2.097 99 K HA -0.098 4.226 4.320 0.006 0.000 0.205 99 K C 2.170 178.709 176.600 -0.102 0.000 1.050 99 K CA 0.837 57.081 56.287 -0.072 0.000 0.938 99 K CB -0.058 32.412 32.500 -0.051 0.000 0.718 99 K HN 0.204 nan 8.250 nan 0.000 0.442 100 L N 0.522 121.645 121.223 -0.166 0.000 2.046 100 L HA -0.170 4.174 4.340 0.006 0.000 0.208 100 L C 2.499 179.288 176.870 -0.136 0.000 1.077 100 L CA 1.179 55.898 54.840 -0.201 0.000 0.747 100 L CB -0.473 41.373 42.059 -0.355 0.000 0.896 100 L HN 0.183 nan 8.230 nan 0.000 0.432 101 A N -0.657 122.092 122.820 -0.117 0.000 2.066 101 A HA -0.158 4.165 4.320 0.006 0.000 0.218 101 A C 2.091 179.640 177.584 -0.058 0.000 1.157 101 A CA 1.116 53.104 52.037 -0.082 0.000 0.670 101 A CB -0.327 18.629 19.000 -0.074 0.000 0.804 101 A HN 0.429 nan 8.150 nan 0.000 0.453 102 E N -0.150 120.015 120.200 -0.058 0.000 2.427 102 E HA -0.052 4.302 4.350 0.006 0.000 0.196 102 E C 0.076 176.653 176.600 -0.038 0.000 1.028 102 E CA 0.103 56.477 56.400 -0.042 0.000 0.864 102 E CB 0.097 29.774 29.700 -0.039 0.000 0.813 102 E HN 0.530 nan 8.360 nan 0.000 0.514 103 Q N -0.031 119.742 119.800 -0.045 0.000 2.293 103 Q HA 0.068 4.411 4.340 0.006 0.000 0.251 103 Q C 0.835 176.820 176.000 -0.026 0.000 0.930 103 Q CA 0.389 56.169 55.803 -0.037 0.000 0.893 103 Q CB 1.560 30.270 28.738 -0.047 0.000 1.215 103 Q HN 0.131 nan 8.270 nan 0.000 0.425 104 T N -3.153 111.389 114.554 -0.019 0.000 3.040 104 T HA 0.456 4.810 4.350 0.006 0.000 0.266 104 T C 0.664 175.361 174.700 -0.004 0.000 1.005 104 T CA 0.040 62.135 62.100 -0.010 0.000 0.906 104 T CB 0.418 69.281 68.868 -0.009 0.000 1.082 104 T HN 0.532 nan 8.240 nan 0.000 0.531 105 A N 2.930 125.742 122.820 -0.013 0.000 2.406 105 A HA 0.539 4.862 4.320 0.006 0.000 0.243 105 A C -0.765 176.829 177.584 0.017 0.000 1.082 105 A CA -1.172 50.856 52.037 -0.015 0.000 0.786 105 A CB 0.129 19.090 19.000 -0.065 0.000 1.029 105 A HN 0.188 nan 8.150 nan 0.000 0.495 106 P HA -0.052 nan 4.420 nan 0.000 0.215 106 P C -0.116 177.318 177.300 0.223 0.000 1.153 106 P CA 1.763 64.931 63.100 0.114 0.000 0.853 106 P CB -0.164 31.615 31.700 0.131 0.000 0.788 107 Y N -3.665 116.695 120.300 0.100 0.000 2.581 107 Y HA 0.789 5.343 4.550 0.006 0.000 0.345 107 Y C -0.991 174.957 175.900 0.080 0.000 1.036 107 Y CA -1.187 56.989 58.100 0.126 0.000 1.042 107 Y CB 0.705 39.289 38.460 0.208 0.000 1.289 107 Y HN -0.424 nan 8.280 nan 0.000 0.471 108 T N 3.613 118.237 114.554 0.116 0.000 2.893 108 T HA 0.471 4.825 4.350 0.006 0.000 0.293 108 T C -1.666 173.066 174.700 0.054 0.000 1.027 108 T CA -0.539 61.554 62.100 -0.012 0.000 0.988 108 T CB 1.629 70.476 68.868 -0.035 0.000 1.043 108 T HN 0.746 nan 8.240 nan 0.000 0.461 109 L N 3.621 124.854 121.223 0.016 0.000 2.275 109 L HA 0.670 5.013 4.340 0.006 0.000 0.288 109 L C -1.270 175.650 176.870 0.082 0.000 1.046 109 L CA -0.605 54.233 54.840 -0.003 0.000 0.805 109 L CB 0.489 42.502 42.059 -0.076 0.000 1.193 109 L HN 0.619 nan 8.230 nan 0.000 0.426 110 F N 6.645 126.526 119.950 -0.116 0.000 2.359 110 F HA 0.490 5.021 4.527 0.006 0.000 0.369 110 F C -0.992 174.750 175.800 -0.096 0.000 1.084 110 F CA -1.077 56.863 58.000 -0.100 0.000 1.096 110 F CB 0.839 39.770 39.000 -0.115 0.000 1.335 110 F HN 0.122 nan 8.300 nan 0.000 0.457 111 V N 6.591 126.423 119.914 -0.137 0.000 2.385 111 V HA 0.447 4.570 4.120 0.006 0.000 0.269 111 V C -0.408 175.467 176.094 -0.364 0.000 1.043 111 V CA -0.523 61.646 62.300 -0.219 0.000 0.906 111 V CB 1.102 32.868 31.823 -0.094 0.000 0.995 111 V HN 0.469 nan 8.190 nan 0.000 0.467 112 V N 7.277 126.937 119.914 -0.424 0.000 2.462 112 V HA 0.258 4.382 4.120 0.006 0.000 0.288 112 V C -1.833 174.092 176.094 -0.281 0.000 1.020 112 V CA -1.131 60.911 62.300 -0.430 0.000 0.857 112 V CB 1.771 33.189 31.823 -0.675 0.000 1.013 112 V HN 0.587 nan 8.190 nan 0.000 0.431 113 P HA -0.076 nan 4.420 nan 0.000 0.216 113 P C 0.840 178.044 177.300 -0.161 0.000 1.153 113 P CA 1.376 64.388 63.100 -0.147 0.000 0.858 113 P CB 0.277 31.911 31.700 -0.111 0.000 0.789 114 L N -1.483 119.628 121.223 -0.188 0.000 3.108 114 L HA 0.185 4.528 4.340 0.006 0.000 0.251 114 L C 1.513 178.243 176.870 -0.234 0.000 1.315 114 L CA -0.365 54.364 54.840 -0.184 0.000 1.048 114 L CB -0.189 41.775 42.059 -0.159 0.000 1.432 114 L HN -0.067 nan 8.230 nan 0.000 0.543 115 L N 0.588 121.646 121.223 -0.275 0.000 2.013 115 L HA -0.210 4.134 4.340 0.006 0.000 0.212 115 L C 2.101 178.756 176.870 -0.358 0.000 1.073 115 L CA 2.217 56.864 54.840 -0.322 0.000 0.753 115 L CB -0.085 41.771 42.059 -0.339 0.000 0.890 115 L HN 0.309 nan 8.230 nan 0.000 0.432 116 I N -1.109 119.217 120.570 -0.406 0.000 2.277 116 I HA -0.177 3.997 4.170 0.006 0.000 0.243 116 I C 2.265 178.183 176.117 -0.332 0.000 1.094 116 I CA 0.845 61.811 61.300 -0.556 0.000 1.393 116 I CB -0.309 37.293 38.000 -0.663 0.000 1.078 116 I HN 0.179 nan 8.210 nan 0.000 0.417 117 E N 0.934 121.002 120.200 -0.220 0.000 2.106 117 E HA -0.153 4.200 4.350 0.006 0.000 0.192 117 E C 1.332 177.868 176.600 -0.107 0.000 0.984 117 E CA 0.954 57.277 56.400 -0.128 0.000 0.806 117 E CB -0.164 29.481 29.700 -0.092 0.000 0.750 117 E HN 0.331 nan 8.360 nan 0.000 0.458 118 N N 0.373 118.987 118.700 -0.142 0.000 2.270 118 N HA 0.062 4.805 4.740 0.006 0.000 0.198 118 N C -0.798 174.646 175.510 -0.110 0.000 1.117 118 N CA 0.124 53.102 53.050 -0.119 0.000 0.845 118 N CB 0.408 38.778 38.487 -0.195 0.000 0.980 118 N HN 0.032 nan 8.380 nan 0.000 0.486 119 K N 0.212 120.528 120.400 -0.141 0.000 3.162 119 K HA -0.169 4.154 4.320 0.006 0.000 0.268 119 K C -0.113 176.427 176.600 -0.100 0.000 1.062 119 K CA 0.296 56.511 56.287 -0.120 0.000 0.769 119 K CB -1.849 30.625 32.500 -0.043 0.000 1.274 119 K HN 0.273 nan 8.250 nan 0.000 0.478 120 L N 0.317 121.459 121.223 -0.135 0.000 2.700 120 L HA -0.003 4.341 4.340 0.006 0.000 0.234 120 L C 2.247 179.095 176.870 -0.035 0.000 1.156 120 L CA 0.577 55.382 54.840 -0.058 0.000 0.946 120 L CB 0.169 42.194 42.059 -0.056 0.000 1.216 120 L HN 0.414 nan 8.230 nan 0.000 0.493 121 T N -3.026 111.451 114.554 -0.128 0.000 2.881 121 T HA -0.141 4.212 4.350 0.006 0.000 0.270 121 T C 1.918 176.625 174.700 0.012 0.000 1.068 121 T CA 0.990 63.028 62.100 -0.103 0.000 1.131 121 T CB -0.099 68.606 68.868 -0.272 0.000 0.871 121 T HN 0.291 nan 8.240 nan 0.000 0.479 122 A N 1.361 124.192 122.820 0.019 0.000 2.125 122 A HA 0.235 4.558 4.320 0.006 0.000 0.219 122 A C 2.319 179.905 177.584 0.004 0.000 1.156 122 A CA 0.838 52.890 52.037 0.026 0.000 0.671 122 A CB -0.746 18.267 19.000 0.022 0.000 0.794 122 A HN 0.594 nan 8.150 nan 0.000 0.459 123 L N -0.438 120.795 121.223 0.016 0.000 2.418 123 L HA 0.005 4.349 4.340 0.006 0.000 0.218 123 L C 0.902 177.722 176.870 -0.082 0.000 1.125 123 L CA 0.074 54.891 54.840 -0.037 0.000 0.835 123 L CB -0.723 41.325 42.059 -0.018 0.000 0.953 123 L HN 0.703 nan 8.230 nan 0.000 0.454 124 C N -3.250 116.045 119.300 -0.009 0.000 2.486 124 C HA 0.417 4.881 4.460 0.006 0.000 0.348 124 C C 1.359 176.273 174.990 -0.126 0.000 1.203 124 C CA -0.971 58.010 59.018 -0.061 0.000 1.911 124 C CB 1.829 29.603 27.740 0.057 0.000 2.340 124 C HN 0.203 nan 8.230 nan 0.000 0.511 125 D N -0.115 120.117 120.400 -0.280 0.000 2.249 125 D HA 0.062 4.705 4.640 0.006 0.000 0.205 125 D C 0.684 176.875 176.300 -0.182 0.000 0.962 125 D CA 1.182 54.992 54.000 -0.317 0.000 0.860 125 D CB 0.334 40.677 40.800 -0.761 0.000 0.955 125 D HN 0.641 nan 8.370 nan 0.000 0.505 126 R N -0.326 120.071 120.500 -0.171 0.000 2.692 126 R HA 0.455 4.798 4.340 0.006 0.000 0.269 126 R C -1.892 174.404 176.300 -0.007 0.000 1.030 126 R CA -0.520 55.571 56.100 -0.015 0.000 0.882 126 R CB 1.495 31.822 30.300 0.046 0.000 1.250 126 R HN -0.199 nan 8.270 nan 0.000 0.465 127 I N 3.915 124.531 120.570 0.075 0.000 2.418 127 I HA 0.310 4.483 4.170 0.006 0.000 0.287 127 I C -0.978 175.193 176.117 0.090 0.000 1.008 127 I CA -1.070 60.265 61.300 0.058 0.000 1.104 127 I CB 1.886 39.946 38.000 0.099 0.000 1.264 127 I HN 0.411 nan 8.210 nan 0.000 0.438 128 L N 8.726 129.983 121.223 0.056 0.000 2.265 128 L HA 0.520 4.863 4.340 0.006 0.000 0.289 128 L C -0.751 176.156 176.870 0.062 0.000 1.033 128 L CA -0.209 54.691 54.840 0.100 0.000 0.814 128 L CB 1.397 43.528 42.059 0.120 0.000 1.203 128 L HN 0.291 nan 8.230 nan 0.000 0.423 129 V N 5.990 125.951 119.914 0.079 0.000 2.427 129 V HA 0.401 4.524 4.120 0.006 0.000 0.286 129 V C -0.205 175.929 176.094 0.067 0.000 1.034 129 V CA -0.744 61.590 62.300 0.058 0.000 0.893 129 V CB 1.763 33.622 31.823 0.060 0.000 0.982 129 V HN 0.523 nan 8.190 nan 0.000 0.452 130 V N 3.786 123.732 119.914 0.054 0.000 2.385 130 V HA 0.303 4.427 4.120 0.006 0.000 0.269 130 V C -0.132 175.987 176.094 0.041 0.000 1.043 130 V CA -0.360 61.975 62.300 0.058 0.000 0.906 130 V CB 1.231 33.089 31.823 0.058 0.000 0.995 130 V HN 0.915 nan 8.190 nan 0.000 0.467 131 D N 4.209 124.634 120.400 0.042 0.000 2.193 131 D HA 0.664 5.307 4.640 0.006 0.000 0.244 131 D C -0.450 175.867 176.300 0.028 0.000 1.064 131 D CA -0.118 53.902 54.000 0.034 0.000 0.845 131 D CB 1.940 42.761 40.800 0.035 0.000 1.148 131 D HN 0.532 nan 8.370 nan 0.000 0.464 132 V N 0.404 120.332 119.914 0.024 0.000 3.206 132 V HA 0.743 4.867 4.120 0.006 0.000 0.305 132 V C -0.129 175.977 176.094 0.020 0.000 1.257 132 V CA -0.836 61.476 62.300 0.021 0.000 1.057 132 V CB 1.069 32.904 31.823 0.019 0.000 1.075 132 V HN 0.624 nan 8.190 nan 0.000 0.443 133 S N 0.259 115.970 115.700 0.019 0.000 2.614 133 S HA 0.478 4.952 4.470 0.006 0.000 0.265 133 S C -1.802 172.812 174.600 0.022 0.000 1.303 133 S CA -0.488 57.724 58.200 0.020 0.000 1.000 133 S CB 0.808 64.020 63.200 0.020 0.000 0.935 133 S HN 0.720 nan 8.310 nan 0.000 0.551 134 P HA -0.166 nan 4.420 nan 0.000 0.216 134 P C 1.714 179.034 177.300 0.032 0.000 1.150 134 P CA 1.336 64.452 63.100 0.027 0.000 0.837 134 P CB -0.016 31.701 31.700 0.028 0.000 0.786 135 Q N -0.704 119.116 119.800 0.034 0.000 2.124 135 Q HA -0.152 4.192 4.340 0.006 0.000 0.202 135 Q C 1.664 177.688 176.000 0.039 0.000 0.977 135 Q CA 2.169 57.997 55.803 0.042 0.000 0.850 135 Q CB -0.750 28.011 28.738 0.037 0.000 0.901 135 Q HN 0.123 nan 8.270 nan 0.000 0.429 136 T N 1.010 115.581 114.554 0.029 0.000 2.708 136 T HA -0.183 4.171 4.350 0.006 0.000 0.266 136 T C 1.711 176.421 174.700 0.017 0.000 1.037 136 T CA 1.550 63.664 62.100 0.023 0.000 1.146 136 T CB -0.195 68.684 68.868 0.019 0.000 0.865 136 T HN 0.419 nan 8.240 nan 0.000 0.435 137 Q N 0.376 120.186 119.800 0.016 0.000 2.077 137 Q HA -0.101 4.243 4.340 0.006 0.000 0.206 137 Q C 2.431 178.431 176.000 0.001 0.000 0.989 137 Q CA 1.392 57.200 55.803 0.008 0.000 0.853 137 Q CB -0.480 28.265 28.738 0.011 0.000 0.907 137 Q HN 0.474 nan 8.270 nan 0.000 0.418 138 L N -0.038 121.195 121.223 0.017 0.000 2.017 138 L HA -0.220 4.123 4.340 0.006 0.000 0.208 138 L C 2.533 179.393 176.870 -0.016 0.000 1.073 138 L CA 1.108 55.958 54.840 0.016 0.000 0.745 138 L CB -0.615 41.496 42.059 0.085 0.000 0.894 138 L HN 0.229 nan 8.230 nan 0.000 0.432 139 A N -0.219 122.611 122.820 0.016 0.000 1.877 139 A HA -0.174 4.150 4.320 0.006 0.000 0.216 139 A C 2.399 179.970 177.584 -0.022 0.000 1.186 139 A CA 1.331 53.374 52.037 0.010 0.000 0.620 139 A CB -0.402 18.618 19.000 0.033 0.000 0.822 139 A HN 0.264 nan 8.150 nan 0.000 0.443 140 R N -0.031 120.459 120.500 -0.016 0.000 2.092 140 R HA -0.011 4.332 4.340 0.006 0.000 0.231 140 R C 2.156 178.431 176.300 -0.041 0.000 1.119 140 R CA 1.410 57.497 56.100 -0.020 0.000 0.970 140 R CB -0.752 29.543 30.300 -0.009 0.000 0.864 140 R HN 0.504 nan 8.270 nan 0.000 0.440 141 S N 0.739 116.406 115.700 -0.056 0.000 2.481 141 S HA 0.092 4.566 4.470 0.006 0.000 0.231 141 S C 1.007 175.535 174.600 -0.120 0.000 0.996 141 S CA 0.483 58.639 58.200 -0.074 0.000 0.942 141 S CB 0.106 63.266 63.200 -0.067 0.000 0.768 141 S HN 0.375 nan 8.310 nan 0.000 0.520 149 F N 3.003 122.961 119.950 0.013 0.000 2.085 149 F HA -0.158 4.373 4.527 0.006 0.000 0.299 149 F C 2.272 178.083 175.800 0.017 0.000 1.096 149 F CA 1.848 59.856 58.000 0.014 0.000 1.227 149 F CB -0.383 38.624 39.000 0.012 0.000 0.983 149 F HN 0.162 nan 8.300 nan 0.000 0.482 150 E N -0.136 120.205 120.200 0.236 0.000 2.023 150 E HA -0.322 4.032 4.350 0.006 0.000 0.196 150 E C 2.240 178.897 176.600 0.096 0.000 1.003 150 E CA 1.447 57.929 56.400 0.137 0.000 0.809 150 E CB -0.516 29.251 29.700 0.111 0.000 0.755 150 E HN 0.539 nan 8.360 nan 0.000 0.449 151 Q N 0.986 120.834 119.800 0.080 0.000 2.112 151 Q HA -0.227 4.116 4.340 0.006 0.000 0.206 151 Q C 2.204 178.231 176.000 0.045 0.000 0.987 151 Q CA 1.577 57.418 55.803 0.062 0.000 0.858 151 Q CB -0.162 28.605 28.738 0.048 0.000 0.905 151 Q HN 0.338 nan 8.270 nan 0.000 0.420 152 I N 0.415 121.001 120.570 0.028 0.000 2.252 152 I HA -0.250 3.924 4.170 0.006 0.000 0.245 152 I C 2.581 178.717 176.117 0.031 0.000 1.102 152 I CA 1.290 62.597 61.300 0.013 0.000 1.385 152 I CB -0.426 37.563 38.000 -0.018 0.000 1.064 152 I HN 0.329 nan 8.210 nan 0.000 0.414 153 Q N 1.498 121.330 119.800 0.054 0.000 2.135 153 Q HA -0.191 4.152 4.340 0.006 0.000 0.204 153 Q C 2.215 178.239 176.000 0.041 0.000 0.981 153 Q CA 1.755 57.590 55.803 0.053 0.000 0.856 153 Q CB -0.108 28.671 28.738 0.069 0.000 0.902 153 Q HN 0.339 nan 8.270 nan 0.000 0.425 154 R N -0.480 120.046 120.500 0.044 0.000 2.066 154 R HA -0.054 4.289 4.340 0.006 0.000 0.232 154 R C 2.393 178.708 176.300 0.024 0.000 1.131 154 R CA 1.554 57.676 56.100 0.036 0.000 0.955 154 R CB -0.485 29.843 30.300 0.047 0.000 0.851 154 R HN 0.319 nan 8.270 nan 0.000 0.432 155 I N 0.867 121.451 120.570 0.024 0.000 2.118 155 I HA -0.371 3.802 4.170 0.006 0.000 0.241 155 I C 2.399 178.520 176.117 0.008 0.000 1.070 155 I CA 1.696 63.003 61.300 0.012 0.000 1.327 155 I CB -0.263 37.742 38.000 0.009 0.000 1.034 155 I HN 0.195 nan 8.210 nan 0.000 0.405 156 M N 0.113 119.721 119.600 0.013 0.000 2.213 156 M HA -0.191 4.293 4.480 0.006 0.000 0.263 156 M C 1.806 178.114 176.300 0.013 0.000 1.062 156 M CA 1.532 56.839 55.300 0.012 0.000 1.105 156 M CB -0.554 32.057 32.600 0.018 0.000 1.385 156 M HN 0.237 nan 8.290 nan 0.000 0.417 157 N N 0.086 118.796 118.700 0.016 0.000 2.309 157 N HA -0.091 4.653 4.740 0.006 0.000 0.182 157 N C 1.790 177.306 175.510 0.009 0.000 1.018 157 N CA 1.711 54.770 53.050 0.015 0.000 0.876 157 N CB -0.347 38.151 38.487 0.019 0.000 0.972 157 N HN 0.422 nan 8.380 nan 0.000 0.434 158 S N -0.887 114.815 115.700 0.003 0.000 2.593 158 S HA 0.129 4.602 4.470 0.006 0.000 0.217 158 S C 0.704 175.300 174.600 -0.008 0.000 0.966 158 S CA -0.216 57.982 58.200 -0.004 0.000 0.914 158 S CB 0.282 63.476 63.200 -0.010 0.000 0.776 158 S HN 0.174 nan 8.310 nan 0.000 0.523 159 Q N 1.406 121.202 119.800 -0.007 0.000 2.215 159 Q HA 0.528 4.872 4.340 0.006 0.000 0.256 159 Q C -0.012 175.986 176.000 -0.003 0.000 0.972 159 Q CA -0.852 54.942 55.803 -0.015 0.000 0.889 159 Q CB 2.029 30.756 28.738 -0.018 0.000 1.281 159 Q HN 0.383 nan 8.270 nan 0.000 0.456 160 V N -0.389 119.521 119.914 -0.007 0.000 3.178 160 V HA 0.122 4.246 4.120 0.006 0.000 0.306 160 V C 0.351 176.461 176.094 0.027 0.000 1.107 160 V CA -0.459 61.852 62.300 0.019 0.000 1.195 160 V CB 0.610 32.450 31.823 0.029 0.000 0.993 160 V HN 0.875 nan 8.190 nan 0.000 0.493 161 S N 1.909 117.635 115.700 0.043 0.000 2.600 161 S HA 0.133 4.607 4.470 0.006 0.000 0.265 161 S C 0.991 175.617 174.600 0.044 0.000 1.325 161 S CA 0.514 58.737 58.200 0.039 0.000 1.002 161 S CB 0.994 64.218 63.200 0.040 0.000 0.921 161 S HN 1.014 nan 8.310 nan 0.000 0.554 162 Q N 0.584 120.406 119.800 0.036 0.000 2.077 162 Q HA -0.255 4.088 4.340 0.006 0.000 0.206 162 Q C 2.154 178.184 176.000 0.049 0.000 0.989 162 Q CA 2.007 57.833 55.803 0.038 0.000 0.853 162 Q CB -0.337 28.420 28.738 0.030 0.000 0.907 162 Q HN 0.880 nan 8.270 nan 0.000 0.418 163 Q N -0.362 119.465 119.800 0.044 0.000 2.050 163 Q HA -0.188 4.155 4.340 0.006 0.000 0.202 163 Q C 2.094 178.134 176.000 0.066 0.000 0.980 163 Q CA 1.335 57.165 55.803 0.045 0.000 0.840 163 Q CB 0.004 28.761 28.738 0.031 0.000 0.898 163 Q HN 0.369 nan 8.270 nan 0.000 0.424 164 E N 0.646 120.897 120.200 0.086 0.000 2.051 164 E HA -0.181 4.173 4.350 0.006 0.000 0.192 164 E C 1.866 178.608 176.600 0.238 0.000 0.991 164 E CA 0.916 57.402 56.400 0.143 0.000 0.799 164 E CB -0.239 29.553 29.700 0.154 0.000 0.748 164 E HN 0.263 nan 8.360 nan 0.000 0.449 165 R N 0.569 121.174 120.500 0.175 0.000 2.083 165 R HA -0.105 4.238 4.340 0.006 0.000 0.237 165 R C 2.562 178.969 176.300 0.178 0.000 1.137 165 R CA 1.157 57.356 56.100 0.164 0.000 0.951 165 R CB -0.308 30.037 30.300 0.075 0.000 0.851 165 R HN 0.138 nan 8.270 nan 0.000 0.434 166 L N 0.507 121.801 121.223 0.118 0.000 2.131 166 L HA -0.171 4.172 4.340 0.006 0.000 0.210 166 L C 2.304 179.230 176.870 0.093 0.000 1.092 166 L CA 1.490 56.386 54.840 0.093 0.000 0.759 166 L CB -0.264 41.829 42.059 0.057 0.000 0.903 166 L HN 0.187 nan 8.230 nan 0.000 0.435 167 K N -1.155 119.295 120.400 0.083 0.000 2.217 167 K HA -0.150 4.174 4.320 0.006 0.000 0.202 167 K C 1.873 178.468 176.600 -0.009 0.000 1.051 167 K CA 1.200 57.489 56.287 0.003 0.000 0.952 167 K CB -0.155 32.308 32.500 -0.061 0.000 0.736 167 K HN 0.274 nan 8.250 nan 0.000 0.453 168 W N 1.878 123.181 121.300 0.006 0.000 2.467 168 W HA 0.028 4.691 4.660 0.004 0.000 0.275 168 W C 0.839 177.366 176.519 0.013 0.000 1.239 168 W CA 0.119 57.467 57.345 0.006 0.000 1.266 168 W CB 0.078 29.537 29.460 -0.001 0.000 1.112 168 W HN -0.063 nan 8.180 nan 0.000 0.576 169 A N 1.003 123.968 122.820 0.243 0.000 2.477 169 A HA 0.008 4.332 4.320 0.006 0.000 0.246 169 A C 0.901 178.565 177.584 0.133 0.000 1.078 169 A CA 0.271 52.409 52.037 0.167 0.000 0.770 169 A CB 0.236 19.309 19.000 0.121 0.000 1.011 169 A HN 0.208 nan 8.150 nan 0.000 0.494 170 D N 0.453 120.939 120.400 0.142 0.000 2.262 170 D HA 0.025 4.669 4.640 0.006 0.000 0.212 170 D C -0.381 175.991 176.300 0.120 0.000 0.964 170 D CA 0.999 55.081 54.000 0.137 0.000 0.875 170 D CB 0.264 41.175 40.800 0.186 0.000 0.996 170 D HN 0.642 nan 8.370 nan 0.000 0.497 171 D N 0.404 120.889 120.400 0.143 0.000 2.575 171 D HA 0.401 5.045 4.640 0.006 0.000 0.236 171 D C -0.535 175.829 176.300 0.105 0.000 1.075 171 D CA -0.531 53.538 54.000 0.114 0.000 0.860 171 D CB 3.367 44.281 40.800 0.189 0.000 1.475 171 D HN -0.267 nan 8.370 nan 0.000 0.474 172 V N 1.763 121.720 119.914 0.073 0.000 2.577 172 V HA 0.437 4.561 4.120 0.006 0.000 0.303 172 V C -0.276 175.857 176.094 0.066 0.000 1.042 172 V CA -0.852 61.489 62.300 0.069 0.000 0.872 172 V CB 2.276 34.127 31.823 0.048 0.000 0.998 172 V HN 0.506 nan 8.190 nan 0.000 0.423 173 I N 4.321 124.941 120.570 0.082 0.000 2.433 173 I HA 0.536 4.709 4.170 0.006 0.000 0.292 173 I C -0.445 175.707 176.117 0.058 0.000 1.001 173 I CA -0.332 61.013 61.300 0.074 0.000 1.119 173 I CB 1.534 39.602 38.000 0.113 0.000 1.289 173 I HN 0.734 nan 8.210 nan 0.000 0.438 174 N N 5.111 123.835 118.700 0.040 0.000 2.438 174 N HA 0.177 4.920 4.740 0.006 0.000 0.282 174 N C -0.702 174.827 175.510 0.032 0.000 1.037 174 N CA -0.053 53.014 53.050 0.030 0.000 0.942 174 N CB 1.302 39.798 38.487 0.015 0.000 1.136 174 N HN 0.733 nan 8.380 nan 0.000 0.481 175 N N 2.425 121.144 118.700 0.031 0.000 2.291 175 N HA 0.143 4.886 4.740 0.006 0.000 0.244 175 N C -0.049 175.476 175.510 0.024 0.000 1.216 175 N CA -0.263 52.805 53.050 0.031 0.000 0.879 175 N CB 0.363 38.871 38.487 0.036 0.000 1.167 175 N HN 0.485 nan 8.380 nan 0.000 0.515 176 D N -0.083 120.329 120.400 0.020 0.000 2.144 176 D HA -0.033 4.610 4.640 0.006 0.000 0.200 176 D C 0.620 176.930 176.300 0.016 0.000 0.978 176 D CA 0.569 54.579 54.000 0.017 0.000 0.833 176 D CB 0.165 40.973 40.800 0.013 0.000 0.961 176 D HN 0.402 nan 8.370 nan 0.000 0.470 177 A N 1.249 124.079 122.820 0.016 0.000 2.332 177 A HA 0.113 4.436 4.320 0.006 0.000 0.258 177 A C 0.554 178.151 177.584 0.020 0.000 1.087 177 A CA -0.299 51.748 52.037 0.017 0.000 0.802 177 A CB 0.671 19.681 19.000 0.016 0.000 1.042 177 A HN -0.123 nan 8.150 nan 0.000 0.489 178 E N 0.569 120.781 120.200 0.020 0.000 2.398 178 E HA 0.094 4.448 4.350 0.006 0.000 0.263 178 E C 1.171 177.784 176.600 0.021 0.000 1.046 178 E CA -0.062 56.350 56.400 0.019 0.000 0.908 178 E CB 0.721 30.431 29.700 0.017 0.000 0.963 178 E HN 0.596 nan 8.360 nan 0.000 0.431 179 L N 1.757 122.991 121.223 0.018 0.000 2.081 179 L HA -0.300 4.043 4.340 0.006 0.000 0.212 179 L C 2.220 179.100 176.870 0.017 0.000 1.080 179 L CA 1.655 56.506 54.840 0.018 0.000 0.754 179 L CB -0.500 41.566 42.059 0.013 0.000 0.893 179 L HN 0.587 nan 8.230 nan 0.000 0.433 180 A N -0.397 122.432 122.820 0.014 0.000 1.917 180 A HA -0.289 4.034 4.320 0.006 0.000 0.219 180 A C 2.178 179.771 177.584 0.016 0.000 1.182 180 A CA 2.079 54.123 52.037 0.012 0.000 0.633 180 A CB -0.376 18.630 19.000 0.011 0.000 0.819 180 A HN 0.441 nan 8.150 nan 0.000 0.448 181 Q N -1.695 118.119 119.800 0.024 0.000 2.259 181 Q HA 0.063 4.406 4.340 0.006 0.000 0.201 181 Q C 1.760 177.795 176.000 0.059 0.000 0.938 181 Q CA 1.331 57.156 55.803 0.037 0.000 0.872 181 Q CB -0.049 28.712 28.738 0.037 0.000 0.971 181 Q HN 0.699 nan 8.270 nan 0.000 0.494 182 N N -0.612 118.122 118.700 0.058 0.000 2.254 182 N HA 0.010 4.753 4.740 0.006 0.000 0.190 182 N C 1.036 176.589 175.510 0.073 0.000 1.107 182 N CA -0.023 53.083 53.050 0.093 0.000 0.869 182 N CB 0.224 38.753 38.487 0.069 0.000 0.983 182 N HN 0.105 nan 8.380 nan 0.000 0.487 183 L N 1.484 122.726 121.223 0.033 0.000 2.013 183 L HA 0.027 4.371 4.340 0.006 0.000 0.212 183 L C -1.067 175.797 176.870 -0.009 0.000 1.073 183 L CA 2.103 56.950 54.840 0.012 0.000 0.753 183 L CB -1.239 40.820 42.059 -0.000 0.000 0.890 183 L HN 0.092 nan 8.230 nan 0.000 0.432 184 P HA -0.150 nan 4.420 nan 0.000 0.216 184 P C 1.308 178.530 177.300 -0.131 0.000 1.150 184 P CA 1.538 64.575 63.100 -0.106 0.000 0.837 184 P CB -0.209 31.393 31.700 -0.163 0.000 0.786 185 H N -1.167 117.894 119.070 -0.015 0.000 2.428 185 H HA 0.057 4.616 4.556 0.006 0.000 0.296 185 H C 2.028 177.345 175.328 -0.018 0.000 1.062 185 H CA 0.958 56.997 56.048 -0.015 0.000 1.350 185 H CB -0.639 29.117 29.762 -0.010 0.000 1.403 185 H HN 0.139 nan 8.280 nan 0.000 0.533 186 L N 0.541 121.818 121.223 0.091 0.000 2.046 186 L HA -0.219 4.124 4.340 0.006 0.000 0.208 186 L C 2.590 179.456 176.870 -0.006 0.000 1.077 186 L CA 1.210 56.076 54.840 0.042 0.000 0.747 186 L CB -0.295 41.783 42.059 0.031 0.000 0.896 186 L HN 0.255 nan 8.230 nan 0.000 0.432 187 Q N -0.777 119.005 119.800 -0.030 0.000 2.079 187 Q HA -0.282 4.061 4.340 0.006 0.000 0.200 187 Q C 2.174 178.131 176.000 -0.070 0.000 0.974 187 Q CA 1.586 57.347 55.803 -0.071 0.000 0.840 187 Q CB -0.073 28.623 28.738 -0.070 0.000 0.898 187 Q HN 0.335 nan 8.270 nan 0.000 0.430 188 Q N 1.184 120.958 119.800 -0.043 0.000 2.124 188 Q HA -0.223 4.121 4.340 0.006 0.000 0.202 188 Q C 1.773 177.763 176.000 -0.016 0.000 0.977 188 Q CA 1.712 57.498 55.803 -0.028 0.000 0.850 188 Q CB -0.008 28.724 28.738 -0.011 0.000 0.901 188 Q HN 0.047 nan 8.270 nan 0.000 0.429 189 K N -0.853 119.547 120.400 -0.001 0.000 2.103 189 K HA -0.032 4.292 4.320 0.006 0.000 0.204 189 K C 1.744 178.328 176.600 -0.026 0.000 1.052 189 K CA 1.396 57.684 56.287 0.001 0.000 0.945 189 K CB -0.492 32.024 32.500 0.026 0.000 0.722 189 K HN 0.149 nan 8.250 nan 0.000 0.443 190 V N 1.326 121.188 119.914 -0.086 0.000 2.343 190 V HA -0.229 3.894 4.120 0.006 0.000 0.247 190 V C 2.303 178.290 176.094 -0.177 0.000 1.051 190 V CA 1.817 63.968 62.300 -0.249 0.000 1.036 190 V CB -0.443 31.080 31.823 -0.499 0.000 0.654 190 V HN 0.287 nan 8.190 nan 0.000 0.451 191 L N -0.413 120.747 121.223 -0.105 0.000 2.042 191 L HA -0.226 4.118 4.340 0.006 0.000 0.210 191 L C 2.556 179.459 176.870 0.055 0.000 1.076 191 L CA 1.801 56.639 54.840 -0.003 0.000 0.749 191 L CB -0.666 41.387 42.059 -0.009 0.000 0.893 191 L HN 0.377 nan 8.230 nan 0.000 0.432 192 E N 0.164 120.367 120.200 0.005 0.000 2.077 192 E HA -0.212 4.141 4.350 0.006 0.000 0.193 192 E C 2.346 178.926 176.600 -0.034 0.000 0.989 192 E CA 1.098 57.494 56.400 -0.007 0.000 0.800 192 E CB -0.136 29.546 29.700 -0.030 0.000 0.746 192 E HN 0.421 nan 8.360 nan 0.000 0.452 193 L N 0.129 121.315 121.223 -0.062 0.000 2.046 193 L HA -0.214 4.130 4.340 0.006 0.000 0.208 193 L C 2.595 179.311 176.870 -0.257 0.000 1.077 193 L CA 1.357 56.051 54.840 -0.243 0.000 0.747 193 L CB -0.540 41.471 42.059 -0.079 0.000 0.896 193 L HN 0.236 nan 8.230 nan 0.000 0.432 194 H N 0.420 119.493 119.070 0.004 0.000 2.289 194 H HA -0.244 4.315 4.556 0.006 0.000 0.296 194 H C 2.316 177.690 175.328 0.077 0.000 1.091 194 H CA 2.197 58.362 56.048 0.195 0.000 1.274 194 H CB -0.077 29.806 29.762 0.202 0.000 1.364 194 H HN 0.296 nan 8.280 nan 0.000 0.490 195 Q N -1.280 118.512 119.800 -0.013 0.000 2.084 195 Q HA -0.147 4.196 4.340 0.006 0.000 0.202 195 Q C 2.193 178.141 176.000 -0.087 0.000 0.978 195 Q CA 1.482 57.229 55.803 -0.094 0.000 0.844 195 Q CB -0.269 28.470 28.738 0.002 0.000 0.898 195 Q HN 0.522 nan 8.270 nan 0.000 0.426 196 F N -0.117 119.685 119.950 -0.247 0.000 2.171 196 F HA -0.241 4.289 4.527 0.006 0.000 0.300 196 F C 1.503 177.153 175.800 -0.249 0.000 1.090 196 F CA 1.182 59.027 58.000 -0.258 0.000 1.293 196 F CB -0.085 38.736 39.000 -0.298 0.000 1.013 196 F HN 0.033 nan 8.300 nan 0.000 0.486 197 Y N 0.270 120.369 120.300 -0.336 0.000 2.293 197 Y HA -0.109 4.444 4.550 0.006 0.000 0.291 197 Y C 2.372 177.895 175.900 -0.629 0.000 1.137 197 Y CA 0.828 58.515 58.100 -0.688 0.000 1.202 197 Y CB -1.223 36.594 38.460 -1.071 0.000 0.990 197 Y HN 0.105 nan 8.280 nan 0.000 0.537 198 L N -0.531 120.541 121.223 -0.252 0.000 2.046 198 L HA -0.242 4.101 4.340 0.006 0.000 0.208 198 L C 2.561 179.307 176.870 -0.206 0.000 1.077 198 L CA 1.467 56.235 54.840 -0.121 0.000 0.747 198 L CB -0.400 41.585 42.059 -0.123 0.000 0.896 198 L HN 0.143 nan 8.230 nan 0.000 0.432 199 Q N -0.469 119.173 119.800 -0.264 0.000 2.170 199 Q HA -0.224 4.119 4.340 0.006 0.000 0.203 199 Q C 2.183 177.949 176.000 -0.389 0.000 0.976 199 Q CA 1.565 57.208 55.803 -0.268 0.000 0.858 199 Q CB -0.012 28.593 28.738 -0.221 0.000 0.907 199 Q HN 0.369 nan 8.270 nan 0.000 0.433 200 Q N -0.870 118.545 119.800 -0.642 0.000 2.172 200 Q HA 0.025 4.368 4.340 0.006 0.000 0.200 200 Q C 1.940 177.498 176.000 -0.736 0.000 0.964 200 Q CA 1.278 56.587 55.803 -0.824 0.000 0.855 200 Q CB -0.311 27.630 28.738 -1.329 0.000 0.918 200 Q HN 0.488 nan 8.270 nan 0.000 0.444 201 A N 1.047 123.501 122.820 -0.611 0.000 1.873 201 A HA -0.212 4.112 4.320 0.006 0.000 0.215 201 A C 2.083 179.582 177.584 -0.143 0.000 1.186 201 A CA 1.763 53.640 52.037 -0.267 0.000 0.616 201 A CB -0.426 18.539 19.000 -0.057 0.000 0.823 201 A HN 0.310 nan 8.150 nan 0.000 0.442 202 E N 0.946 121.059 120.200 -0.145 0.000 2.038 202 E HA -0.213 4.141 4.350 0.006 0.000 0.195 202 E C 1.689 178.235 176.600 -0.090 0.000 1.000 202 E CA 1.895 58.240 56.400 -0.092 0.000 0.803 202 E CB -0.374 29.274 29.700 -0.086 0.000 0.750 202 E HN 0.543 nan 8.360 nan 0.000 0.448 203 N N 0.676 119.300 118.700 -0.128 0.000 2.192 203 N HA -0.157 4.587 4.740 0.006 0.000 0.188 203 N C 1.307 176.781 175.510 -0.061 0.000 1.013 203 N CA 1.025 54.017 53.050 -0.096 0.000 0.863 203 N CB -0.166 38.248 38.487 -0.122 0.000 0.990 203 N HN 0.194 nan 8.380 nan 0.000 0.430 204 K N 0.274 120.640 120.400 -0.058 0.000 2.442 204 K HA 0.009 4.332 4.320 0.006 0.000 0.198 204 K C 0.070 176.667 176.600 -0.004 0.000 1.044 204 K CA 0.544 56.827 56.287 -0.006 0.000 0.948 204 K CB -0.044 32.477 32.500 0.035 0.000 0.762 204 K HN 0.266 nan 8.250 nan 0.000 0.472 205 N N 0.000 118.690 118.700 -0.017 0.000 1.763 205 N HA 0.000 4.743 4.740 0.006 0.000 0.220 205 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 205 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 205 N HN 0.000 nan 8.380 nan 0.000 0.667