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 2c8e_1_G DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVIXXFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVXXFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLN MLLPRHSTYH IDDMRLSSDG KQIIITATMM 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.493 174.700 -0.345 0.000 1.109 45 T CA 0.000 62.030 62.100 -0.116 0.000 1.349 45 T CB 0.000 68.818 68.868 -0.084 0.000 0.612 46 Y N 1.977 122.243 120.300 -0.057 0.000 2.373 46 Y HA 0.525 5.075 4.550 0.000 0.000 0.336 46 Y C 0.084 175.909 175.900 -0.126 0.000 0.979 46 Y CA -0.991 57.064 58.100 -0.075 0.000 1.080 46 Y CB 2.056 40.478 38.460 -0.063 0.000 1.190 46 Y HN 0.615 nan 8.280 nan 0.000 0.446 47 Q N 3.199 122.952 119.800 -0.078 0.000 2.247 47 Q HA 0.013 4.353 4.340 -0.000 0.000 0.288 47 Q C -0.749 175.079 176.000 -0.288 0.000 1.079 47 Q CA 0.594 56.227 55.803 -0.283 0.000 0.932 47 Q CB 0.423 28.875 28.738 -0.477 0.000 1.133 47 Q HN 0.684 nan 8.270 nan 0.000 0.377 48 E N 4.832 124.866 120.200 -0.277 0.000 2.267 48 E HA 0.235 4.585 4.350 -0.000 0.000 0.248 48 E C -1.194 175.309 176.600 -0.162 0.000 0.899 48 E CA -0.563 55.778 56.400 -0.098 0.000 0.764 48 E CB 0.435 30.166 29.700 0.052 0.000 1.227 48 E HN 0.591 nan 8.360 nan 0.000 0.421 49 F N 1.950 121.903 119.950 0.005 0.000 2.484 49 F HA 0.060 4.587 4.527 -0.000 0.000 0.360 49 F C 1.925 177.716 175.800 -0.016 0.000 1.101 49 F CA 0.494 58.477 58.000 -0.028 0.000 1.251 49 F CB 1.299 40.268 39.000 -0.051 0.000 1.132 49 F HN 0.500 nan 8.300 nan 0.000 0.570 50 T N -1.889 112.763 114.554 0.162 0.000 2.971 50 T HA 0.080 4.430 4.350 -0.000 0.000 0.252 50 T C 0.365 175.103 174.700 0.063 0.000 1.022 50 T CA -0.317 61.827 62.100 0.073 0.000 0.980 50 T CB -0.104 68.786 68.868 0.038 0.000 1.044 50 T HN 0.546 nan 8.240 nan 0.000 0.501 51 N N 0.412 119.173 118.700 0.101 0.000 2.362 51 N HA 0.360 5.100 4.740 -0.000 0.000 0.298 51 N C 0.605 176.134 175.510 0.031 0.000 1.048 51 N CA -0.444 52.640 53.050 0.057 0.000 0.858 51 N CB 1.742 40.266 38.487 0.062 0.000 1.218 51 N HN 0.029 nan 8.380 nan 0.000 0.488 52 I N 2.008 122.577 120.570 -0.002 0.000 2.179 52 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 52 I C 1.348 177.439 176.117 -0.042 0.000 1.088 52 I CA 1.100 62.384 61.300 -0.026 0.000 1.357 52 I CB -0.112 37.875 38.000 -0.022 0.000 1.051 52 I HN 0.593 nan 8.210 nan 0.000 0.409 53 D N 0.126 120.513 120.400 -0.021 0.000 2.178 53 D HA -0.218 4.422 4.640 -0.000 0.000 0.201 53 D C 2.110 178.390 176.300 -0.033 0.000 0.980 53 D CA 1.107 55.094 54.000 -0.021 0.000 0.842 53 D CB -0.158 40.640 40.800 -0.003 0.000 0.948 53 D HN 0.333 nan 8.370 nan 0.000 0.472 54 Q N 0.338 120.127 119.800 -0.018 0.000 2.123 54 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 54 Q C 1.948 177.804 176.000 -0.239 0.000 0.966 54 Q CA 1.432 57.241 55.803 0.011 0.000 0.845 54 Q CB -0.092 28.745 28.738 0.165 0.000 0.907 54 Q HN 0.196 nan 8.270 nan 0.000 0.439 55 A N 0.450 122.967 122.820 -0.506 0.000 1.897 55 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 55 A C 1.981 179.293 177.584 -0.455 0.000 1.181 55 A CA 1.552 52.969 52.037 -1.033 0.000 0.620 55 A CB -0.466 18.123 19.000 -0.686 0.000 0.821 55 A HN 0.322 nan 8.150 nan 0.000 0.443 56 K N -0.350 119.922 120.400 -0.214 0.000 2.097 56 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 56 K C 2.016 178.536 176.600 -0.134 0.000 1.050 56 K CA 1.035 57.261 56.287 -0.100 0.000 0.938 56 K CB -0.242 32.251 32.500 -0.011 0.000 0.718 56 K HN 0.366 nan 8.250 nan 0.000 0.442 57 A N -0.007 122.756 122.820 -0.096 0.000 2.014 57 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 57 A C 1.803 179.350 177.584 -0.062 0.000 1.163 57 A CA 0.835 52.837 52.037 -0.059 0.000 0.652 57 A CB -0.756 18.239 19.000 -0.009 0.000 0.808 57 A HN 0.683 nan 8.150 nan 0.000 0.449 58 W N 0.689 121.829 121.300 -0.268 0.000 2.409 58 W HA 0.021 4.681 4.660 -0.000 0.000 0.299 58 W C 2.127 178.447 176.519 -0.332 0.000 1.203 58 W CA 1.672 58.887 57.345 -0.218 0.000 1.298 58 W CB -0.284 29.067 29.460 -0.182 0.000 1.127 58 W HN 0.244 nan 8.180 nan 0.000 0.528 59 G N 0.139 108.691 108.800 -0.413 0.000 2.402 59 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 59 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 59 G C 1.219 175.642 174.900 -0.794 0.000 1.162 59 G CA 1.254 45.651 45.100 -1.173 0.000 0.777 59 G HN 0.412 nan 8.290 nan 0.000 0.539 60 N N 0.753 119.196 118.700 -0.428 0.000 2.166 60 N HA -0.010 4.730 4.740 -0.000 0.000 0.186 60 N C 2.491 177.896 175.510 -0.175 0.000 1.019 60 N CA 0.784 53.754 53.050 -0.133 0.000 0.856 60 N CB -0.121 38.330 38.487 -0.060 0.000 0.993 60 N HN 0.348 nan 8.380 nan 0.000 0.426 61 A N 0.862 123.521 122.820 -0.269 0.000 1.930 61 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 61 A C 2.084 179.446 177.584 -0.370 0.000 1.175 61 A CA 1.132 53.003 52.037 -0.277 0.000 0.627 61 A CB -0.185 18.651 19.000 -0.273 0.000 0.815 61 A HN 0.157 nan 8.150 nan 0.000 0.443 62 Q N -1.564 117.919 119.800 -0.528 0.000 2.083 62 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 62 Q C 1.891 177.423 176.000 -0.781 0.000 0.969 62 Q CA 1.653 57.136 55.803 -0.534 0.000 0.838 62 Q CB -0.781 27.625 28.738 -0.552 0.000 0.900 62 Q HN 0.840 nan 8.270 nan 0.000 0.436 63 Y N 1.890 121.694 120.300 -0.826 0.000 2.293 63 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 63 Y C 1.760 177.262 175.900 -0.664 0.000 1.137 63 Y CA 1.271 58.743 58.100 -1.045 0.000 1.202 63 Y CB 0.179 38.429 38.460 -0.349 0.000 0.990 63 Y HN -0.081 nan 8.280 nan 0.000 0.537 64 K N 0.982 121.129 120.400 -0.423 0.000 2.209 64 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 64 K C 1.492 177.902 176.600 -0.317 0.000 1.048 64 K CA 1.695 57.800 56.287 -0.303 0.000 0.940 64 K CB -0.274 32.136 32.500 -0.150 0.000 0.729 64 K HN 0.594 nan 8.250 nan 0.000 0.451 65 K N -1.041 119.162 120.400 -0.328 0.000 2.387 65 K HA 0.074 4.394 4.320 -0.000 0.000 0.198 65 K C 0.956 177.527 176.600 -0.048 0.000 1.022 65 K CA -0.021 56.167 56.287 -0.165 0.000 1.128 65 K CB 0.109 32.547 32.500 -0.103 0.000 0.853 65 K HN -0.160 nan 8.250 nan 0.000 0.523 66 Y N 1.922 122.059 120.300 -0.272 0.000 2.153 66 Y HA 0.098 4.648 4.550 -0.000 0.000 0.289 66 Y C 1.814 177.592 175.900 -0.202 0.000 1.127 66 Y CA 0.834 58.788 58.100 -0.243 0.000 1.131 66 Y CB -0.917 37.342 38.460 -0.337 0.000 0.995 66 Y HN 0.391 nan 8.280 nan 0.000 0.505 67 G N 0.792 109.545 108.800 -0.079 0.000 2.272 67 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 67 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 67 G C -0.084 174.791 174.900 -0.042 0.000 1.067 67 G CA 0.148 45.207 45.100 -0.070 0.000 0.902 67 G HN 0.254 nan 8.290 nan 0.000 0.500 68 L N 0.706 121.905 121.223 -0.040 0.000 2.461 68 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 68 L C 1.608 178.473 176.870 -0.010 0.000 1.197 68 L CA 0.265 55.092 54.840 -0.022 0.000 0.836 68 L CB 0.683 42.745 42.059 0.004 0.000 1.105 68 L HN 0.564 nan 8.230 nan 0.000 0.477 69 S N 1.263 116.957 115.700 -0.010 0.000 2.624 69 S HA 0.160 4.630 4.470 -0.000 0.000 0.263 69 S C 0.833 175.437 174.600 0.007 0.000 1.287 69 S CA -0.651 57.548 58.200 -0.002 0.000 0.990 69 S CB 1.394 64.591 63.200 -0.004 0.000 0.950 69 S HN 0.547 nan 8.310 nan 0.000 0.561 70 K N 1.031 121.437 120.400 0.010 0.000 2.103 70 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 70 K C 2.359 178.968 176.600 0.014 0.000 1.048 70 K CA 1.651 57.946 56.287 0.014 0.000 0.930 70 K CB -0.745 31.762 32.500 0.012 0.000 0.716 70 K HN 0.571 nan 8.250 nan 0.000 0.444 71 S N 0.147 115.853 115.700 0.010 0.000 2.406 71 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 71 S C 1.518 176.122 174.600 0.007 0.000 1.020 71 S CA 0.971 59.178 58.200 0.012 0.000 0.965 71 S CB -0.085 63.123 63.200 0.012 0.000 0.798 71 S HN 0.326 nan 8.310 nan 0.000 0.488 72 E N 0.811 121.009 120.200 -0.002 0.000 2.072 72 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 72 E C 2.108 178.697 176.600 -0.018 0.000 0.982 72 E CA 0.833 57.221 56.400 -0.020 0.000 0.803 72 E CB -0.007 29.670 29.700 -0.038 0.000 0.755 72 E HN 0.376 nan 8.360 nan 0.000 0.453 73 K N 0.924 121.328 120.400 0.006 0.000 2.057 73 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 73 K C 2.091 178.702 176.600 0.019 0.000 1.049 73 K CA 1.175 57.475 56.287 0.023 0.000 0.931 73 K CB -0.062 32.467 32.500 0.048 0.000 0.714 73 K HN 0.132 nan 8.250 nan 0.000 0.440 74 E N 0.463 120.675 120.200 0.020 0.000 2.085 74 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 74 E C 2.060 178.679 176.600 0.032 0.000 0.994 74 E CA 1.155 57.571 56.400 0.027 0.000 0.801 74 E CB -0.117 29.598 29.700 0.025 0.000 0.743 74 E HN 0.343 nan 8.360 nan 0.000 0.453 75 A N 0.973 123.805 122.820 0.020 0.000 1.933 75 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 75 A C 2.128 179.727 177.584 0.024 0.000 1.175 75 A CA 1.038 53.089 52.037 0.022 0.000 0.628 75 A CB -0.481 18.523 19.000 0.007 0.000 0.814 75 A HN 0.144 nan 8.150 nan 0.000 0.444 76 I N -0.639 119.929 120.570 -0.003 0.000 2.315 76 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 76 I C 2.302 178.470 176.117 0.084 0.000 1.117 76 I CA 0.793 62.095 61.300 0.004 0.000 1.404 76 I CB -0.230 37.739 38.000 -0.052 0.000 1.071 76 I HN 0.138 nan 8.210 nan 0.000 0.419 77 V N -0.167 119.788 119.914 0.069 0.000 2.332 77 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 77 V C 2.590 178.762 176.094 0.130 0.000 1.055 77 V CA 2.192 64.554 62.300 0.102 0.000 1.038 77 V CB -0.601 31.268 31.823 0.078 0.000 0.651 77 V HN 0.398 nan 8.190 nan 0.000 0.450 78 S N -1.464 114.294 115.700 0.097 0.000 2.359 78 S HA -0.279 4.191 4.470 -0.000 0.000 0.224 78 S C 1.925 176.566 174.600 0.069 0.000 1.035 78 S CA 2.163 60.408 58.200 0.075 0.000 1.018 78 S CB -0.441 62.798 63.200 0.065 0.000 0.876 78 S HN 0.710 nan 8.310 nan 0.000 0.448 79 Y N 2.330 122.620 120.300 -0.016 0.000 2.165 79 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 79 Y C 2.688 178.588 175.900 -0.000 0.000 1.155 79 Y CA 2.239 60.318 58.100 -0.034 0.000 1.164 79 Y CB -0.923 37.469 38.460 -0.112 0.000 0.978 79 Y HN 0.460 nan 8.280 nan 0.000 0.513 80 T N -2.280 112.317 114.554 0.072 0.000 2.915 80 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 80 T C 1.635 176.301 174.700 -0.057 0.000 1.071 80 T CA 1.539 63.660 62.100 0.035 0.000 1.132 80 T CB -0.264 68.712 68.868 0.180 0.000 0.878 80 T HN 0.362 nan 8.240 nan 0.000 0.479 81 K N 1.501 121.859 120.400 -0.070 0.000 2.186 81 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 81 K C 1.255 177.748 176.600 -0.178 0.000 1.052 81 K CA 1.124 57.310 56.287 -0.168 0.000 0.965 81 K CB 0.263 32.672 32.500 -0.152 0.000 0.746 81 K HN 0.526 nan 8.250 nan 0.000 0.457 82 S N -0.858 114.732 115.700 -0.183 0.000 2.665 82 S HA 0.426 4.896 4.470 -0.000 0.000 0.235 82 S C 0.730 175.185 174.600 -0.242 0.000 1.084 82 S CA -0.402 57.697 58.200 -0.169 0.000 1.151 82 S CB 1.108 64.245 63.200 -0.105 0.000 1.151 82 S HN 0.174 nan 8.310 nan 0.000 0.461 83 A N 2.734 125.302 122.820 -0.420 0.000 1.898 83 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 83 A C 2.413 179.875 177.584 -0.203 0.000 1.181 83 A CA 1.859 53.515 52.037 -0.635 0.000 0.620 83 A CB -1.224 17.216 19.000 -0.935 0.000 0.819 83 A HN 1.058 nan 8.150 nan 0.000 0.442 84 S N 0.088 115.713 115.700 -0.126 0.000 2.383 84 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 84 S C 1.682 176.273 174.600 -0.014 0.000 1.030 84 S CA 1.574 59.755 58.200 -0.032 0.000 1.002 84 S CB -0.522 62.662 63.200 -0.027 0.000 0.829 84 S HN 0.675 nan 8.310 nan 0.000 0.467 85 E N 1.040 121.213 120.200 -0.045 0.000 2.047 85 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 85 E C 2.088 178.672 176.600 -0.027 0.000 0.987 85 E CA 1.394 57.770 56.400 -0.041 0.000 0.799 85 E CB -0.330 29.334 29.700 -0.060 0.000 0.752 85 E HN 0.578 nan 8.360 nan 0.000 0.449 86 I N 1.608 122.179 120.570 0.002 0.000 2.252 86 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 86 I C 1.945 178.158 176.117 0.159 0.000 1.102 86 I CA 0.761 62.108 61.300 0.078 0.000 1.385 86 I CB -0.213 37.897 38.000 0.184 0.000 1.064 86 I HN 0.072 nan 8.210 nan 0.000 0.414 87 N N 1.033 119.852 118.700 0.200 0.000 2.270 87 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 87 N C 1.917 177.520 175.510 0.155 0.000 1.016 87 N CA 1.436 54.627 53.050 0.235 0.000 0.870 87 N CB -0.638 38.005 38.487 0.260 0.000 0.979 87 N HN 0.409 nan 8.380 nan 0.000 0.431 88 G N 1.558 110.415 108.800 0.096 0.000 2.418 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 88 G C 1.562 176.488 174.900 0.045 0.000 1.158 88 G CA 0.605 45.744 45.100 0.065 0.000 0.771 88 G HN 0.304 nan 8.290 nan 0.000 0.545 89 K N -0.255 120.143 120.400 -0.003 0.000 2.217 89 K HA 0.174 4.494 4.320 -0.000 0.000 0.202 89 K C 2.419 179.082 176.600 0.104 0.000 1.051 89 K CA 0.275 56.522 56.287 -0.066 0.000 0.952 89 K CB -0.118 32.159 32.500 -0.371 0.000 0.736 89 K HN 0.285 nan 8.250 nan 0.000 0.453 90 L N 0.309 121.631 121.223 0.166 0.000 2.131 90 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 90 L C 2.403 179.352 176.870 0.131 0.000 1.087 90 L CA 1.031 56.012 54.840 0.236 0.000 0.767 90 L CB -0.155 42.048 42.059 0.239 0.000 0.917 90 L HN 0.092 nan 8.230 nan 0.000 0.441 91 R N -0.566 120.014 120.500 0.133 0.000 2.090 91 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 91 R C 2.271 178.560 176.300 -0.018 0.000 1.110 91 R CA 1.118 57.281 56.100 0.106 0.000 0.973 91 R CB -0.173 30.225 30.300 0.164 0.000 0.869 91 R HN 0.431 nan 8.270 nan 0.000 0.440 92 Q N -0.011 119.801 119.800 0.020 0.000 2.172 92 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 92 Q C 1.151 177.140 176.000 -0.019 0.000 0.964 92 Q CA 0.907 56.714 55.803 0.007 0.000 0.855 92 Q CB 0.158 28.914 28.738 0.030 0.000 0.918 92 Q HN 0.388 nan 8.270 nan 0.000 0.444 93 N N 0.230 118.935 118.700 0.008 0.000 2.280 93 N HA 0.012 4.752 4.740 -0.000 0.000 0.192 93 N C -0.588 174.828 175.510 -0.157 0.000 1.109 93 N CA 0.153 53.199 53.050 -0.006 0.000 0.855 93 N CB 0.659 39.237 38.487 0.152 0.000 0.974 93 N HN 0.040 nan 8.380 nan 0.000 0.482 94 K N 0.084 120.263 120.400 -0.368 0.000 3.096 94 K HA -0.201 4.119 4.320 -0.000 0.000 0.266 94 K C 0.845 177.186 176.600 -0.433 0.000 1.043 94 K CA 0.767 56.536 56.287 -0.864 0.000 0.758 94 K CB -2.065 30.051 32.500 -0.639 0.000 1.260 94 K HN 0.515 nan 8.250 nan 0.000 0.481 95 G N -1.491 107.216 108.800 -0.156 0.000 2.179 95 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 95 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 95 G C 0.159 175.008 174.900 -0.084 0.000 0.977 95 G CA 0.091 45.198 45.100 0.011 0.000 0.641 95 G HN 0.280 nan 8.290 nan 0.000 0.533 96 V N 3.119 122.945 119.914 -0.147 0.000 2.389 96 V HA 0.528 4.648 4.120 -0.000 0.000 0.264 96 V C 1.162 176.963 176.094 -0.490 0.000 1.049 96 V CA 0.020 62.185 62.300 -0.226 0.000 0.932 96 V CB 0.450 32.169 31.823 -0.173 0.000 1.011 96 V HN 0.558 nan 8.190 nan 0.000 0.475 101 P HA 0.194 nan 4.420 nan 0.000 0.267 101 P C 0.585 177.962 177.300 0.128 0.000 1.201 101 P CA 0.275 63.450 63.100 0.124 0.000 0.775 101 P CB 0.614 32.358 31.700 0.074 0.000 0.854 102 S N 0.963 116.715 115.700 0.087 0.000 2.423 102 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 102 S C 1.629 176.275 174.600 0.077 0.000 1.014 102 S CA 1.111 59.356 58.200 0.076 0.000 0.965 102 S CB -0.598 62.633 63.200 0.052 0.000 0.785 102 S HN 0.692 nan 8.310 nan 0.000 0.495 103 N N 1.690 120.432 118.700 0.070 0.000 2.188 103 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 103 N C 1.668 177.229 175.510 0.084 0.000 1.018 103 N CA 0.824 53.912 53.050 0.064 0.000 0.858 103 N CB -0.569 37.946 38.487 0.046 0.000 0.989 103 N HN 0.351 nan 8.380 nan 0.000 0.426 104 L N 0.629 121.917 121.223 0.109 0.000 2.240 104 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 104 L C 2.160 179.164 176.870 0.224 0.000 1.106 104 L CA 0.717 55.647 54.840 0.150 0.000 0.793 104 L CB -0.317 41.813 42.059 0.120 0.000 0.927 104 L HN 0.026 nan 8.230 nan 0.000 0.446 105 I N -0.488 120.204 120.570 0.204 0.000 2.202 105 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 105 I C 2.382 178.571 176.117 0.121 0.000 1.091 105 I CA 1.023 62.421 61.300 0.163 0.000 1.368 105 I CB -0.895 37.165 38.000 0.100 0.000 1.058 105 I HN 0.244 nan 8.210 nan 0.000 0.410 106 K N 0.749 121.208 120.400 0.097 0.000 2.097 106 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 106 K C 2.129 178.780 176.600 0.084 0.000 1.049 106 K CA 1.217 57.549 56.287 0.075 0.000 0.933 106 K CB -0.033 32.502 32.500 0.059 0.000 0.717 106 K HN 0.117 nan 8.250 nan 0.000 0.442 107 Q N -0.208 119.652 119.800 0.101 0.000 2.046 107 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 107 Q C 2.138 178.214 176.000 0.126 0.000 0.975 107 Q CA 1.271 57.134 55.803 0.099 0.000 0.836 107 Q CB -0.534 28.267 28.738 0.105 0.000 0.896 107 Q HN 0.130 nan 8.270 nan 0.000 0.428 108 V N 1.113 121.140 119.914 0.188 0.000 2.343 108 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 108 V C 2.013 178.234 176.094 0.211 0.000 1.051 108 V CA 1.845 64.303 62.300 0.263 0.000 1.036 108 V CB -0.458 31.552 31.823 0.312 0.000 0.654 108 V HN 0.414 nan 8.190 nan 0.000 0.451 109 E N -0.128 120.157 120.200 0.142 0.000 2.150 109 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 109 E C 2.198 178.851 176.600 0.089 0.000 0.985 109 E CA 1.067 57.530 56.400 0.104 0.000 0.814 109 E CB -0.138 29.604 29.700 0.070 0.000 0.752 109 E HN 0.512 nan 8.360 nan 0.000 0.466 110 L N 0.436 121.703 121.223 0.073 0.000 2.109 110 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 110 L C 2.354 179.234 176.870 0.016 0.000 1.086 110 L CA 0.637 55.499 54.840 0.037 0.000 0.760 110 L CB -0.231 41.843 42.059 0.024 0.000 0.910 110 L HN 0.147 nan 8.230 nan 0.000 0.437 111 L N -0.394 120.847 121.223 0.030 0.000 2.017 111 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 111 L C 2.270 179.227 176.870 0.145 0.000 1.073 111 L CA 1.212 56.036 54.840 -0.027 0.000 0.745 111 L CB -0.645 41.344 42.059 -0.116 0.000 0.894 111 L HN 0.289 nan 8.230 nan 0.000 0.432 112 D N -0.010 120.558 120.400 0.279 0.000 2.117 112 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 112 D C 2.107 178.546 176.300 0.233 0.000 0.987 112 D CA 1.252 55.454 54.000 0.336 0.000 0.829 112 D CB -0.083 40.847 40.800 0.218 0.000 0.961 112 D HN 0.195 nan 8.370 nan 0.000 0.460 113 K N 0.743 121.213 120.400 0.117 0.000 2.148 113 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 113 K C 2.057 178.665 176.600 0.013 0.000 1.050 113 K CA 1.286 57.610 56.287 0.062 0.000 0.942 113 K CB 0.062 32.582 32.500 0.034 0.000 0.724 113 K HN 0.108 nan 8.250 nan 0.000 0.446 114 S N -0.252 115.410 115.700 -0.063 0.000 2.399 114 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 114 S C 1.688 176.130 174.600 -0.263 0.000 1.022 114 S CA 0.783 58.861 58.200 -0.203 0.000 0.983 114 S CB -0.577 62.429 63.200 -0.324 0.000 0.803 114 S HN 0.261 nan 8.310 nan 0.000 0.480 115 F N 2.938 122.849 119.950 -0.066 0.000 2.451 115 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 115 F C 2.157 177.918 175.800 -0.066 0.000 1.101 115 F CA 0.278 58.233 58.000 -0.074 0.000 1.436 115 F CB -0.707 38.282 39.000 -0.019 0.000 1.074 115 F HN 0.201 nan 8.300 nan 0.000 0.553 116 N N 0.515 119.273 118.700 0.097 0.000 2.272 116 N HA -0.160 4.579 4.740 -0.000 0.000 0.185 116 N C 1.373 176.884 175.510 0.003 0.000 1.014 116 N CA 1.164 54.242 53.050 0.047 0.000 0.870 116 N CB -0.226 38.279 38.487 0.030 0.000 0.975 116 N HN 0.362 nan 8.380 nan 0.000 0.433 117 K N -0.409 119.954 120.400 -0.061 0.000 2.358 117 K HA 0.269 4.589 4.320 -0.000 0.000 0.200 117 K C 0.123 176.592 176.600 -0.217 0.000 1.030 117 K CA 0.111 56.339 56.287 -0.098 0.000 1.097 117 K CB 0.665 33.102 32.500 -0.105 0.000 0.862 117 K HN 0.129 nan 8.250 nan 0.000 0.534 118 M N 2.295 121.731 119.600 -0.273 0.000 2.006 118 M HA 0.275 4.755 4.480 -0.000 0.000 0.314 118 M C -0.915 175.372 176.300 -0.022 0.000 0.926 118 M CA -0.380 54.654 55.300 -0.444 0.000 0.906 118 M CB 1.253 33.423 32.600 -0.717 0.000 1.422 118 M HN -0.272 nan 8.290 nan 0.000 0.397 119 K N 1.264 121.705 120.400 0.069 0.000 2.375 119 K HA 0.482 4.802 4.320 -0.000 0.000 0.249 119 K C -0.430 176.280 176.600 0.184 0.000 0.942 119 K CA -0.688 55.678 56.287 0.133 0.000 0.806 119 K CB 2.541 35.102 32.500 0.101 0.000 1.227 119 K HN 0.424 nan 8.250 nan 0.000 0.430 120 T N 2.464 117.150 114.554 0.219 0.000 2.884 120 T HA 0.185 4.535 4.350 -0.000 0.000 0.298 120 T C -1.533 173.306 174.700 0.231 0.000 0.998 120 T CA -1.512 60.766 62.100 0.296 0.000 1.124 120 T CB 0.472 69.559 68.868 0.365 0.000 0.931 120 T HN 0.269 nan 8.240 nan 0.000 0.531 121 P HA 0.114 nan 4.420 nan 0.000 0.241 121 P C -0.082 177.327 177.300 0.182 0.000 1.191 121 P CA 0.484 63.690 63.100 0.176 0.000 0.771 121 P CB 0.141 31.928 31.700 0.145 0.000 0.929 122 E N -1.731 118.608 120.200 0.232 0.000 2.447 122 E HA 0.322 4.672 4.350 -0.000 0.000 0.279 122 E C -1.035 175.634 176.600 0.115 0.000 1.053 122 E CA -1.116 55.370 56.400 0.144 0.000 0.840 122 E CB -0.028 29.758 29.700 0.143 0.000 1.409 122 E HN -0.334 nan 8.360 nan 0.000 0.461 123 N N 0.621 119.321 118.700 -0.001 0.000 2.412 123 N HA 0.237 4.977 4.740 -0.000 0.000 0.258 123 N C -0.764 174.790 175.510 0.074 0.000 1.236 123 N CA 0.357 53.383 53.050 -0.041 0.000 0.882 123 N CB 0.340 38.524 38.487 -0.504 0.000 1.066 123 N HN 0.530 nan 8.380 nan 0.000 0.465 124 I N 1.193 121.909 120.570 0.243 0.000 2.894 124 I HA 0.332 4.502 4.170 -0.000 0.000 0.302 124 I C -1.194 175.004 176.117 0.135 0.000 1.188 124 I CA -0.751 60.623 61.300 0.123 0.000 1.014 124 I CB 1.655 39.702 38.000 0.078 0.000 1.242 124 I HN 0.178 nan 8.210 nan 0.000 0.430 125 M N 7.217 126.838 119.600 0.035 0.000 2.205 125 M HA 0.522 5.002 4.480 -0.000 0.000 0.344 125 M C -1.315 174.941 176.300 -0.073 0.000 1.085 125 M CA -0.489 54.758 55.300 -0.087 0.000 1.001 125 M CB 1.298 33.833 32.600 -0.109 0.000 1.626 125 M HN 0.423 nan 8.290 nan 0.000 0.442 126 L N 3.241 124.355 121.223 -0.181 0.000 2.323 126 L HA 0.694 5.034 4.340 -0.000 0.000 0.265 126 L C -1.273 175.438 176.870 -0.265 0.000 1.012 126 L CA -0.712 54.124 54.840 -0.006 0.000 0.820 126 L CB 2.229 44.369 42.059 0.134 0.000 1.334 126 L HN 0.477 nan 8.230 nan 0.000 0.427 127 F N 0.464 120.500 119.950 0.142 0.000 2.576 127 F HA 0.753 5.280 4.527 -0.000 0.000 0.313 127 F C -0.113 175.558 175.800 -0.216 0.000 1.078 127 F CA -0.684 57.321 58.000 0.008 0.000 0.921 127 F CB 2.167 41.288 39.000 0.202 0.000 1.232 127 F HN 0.346 nan 8.300 nan 0.000 0.459 128 R N 0.720 120.946 120.500 -0.457 0.000 2.643 128 R HA 0.772 5.112 4.340 -0.000 0.000 0.269 128 R C -1.492 174.207 176.300 -1.001 0.000 1.037 128 R CA -0.780 54.855 56.100 -0.775 0.000 0.894 128 R CB 2.022 32.188 30.300 -0.224 0.000 1.238 128 R HN 0.870 nan 8.270 nan 0.000 0.459 129 G N 1.627 109.831 108.800 -0.994 0.000 2.420 129 G HA2 0.534 4.494 3.960 -0.000 0.000 0.331 129 G HA3 0.534 4.494 3.960 -0.000 0.000 0.331 129 G C -1.342 173.406 174.900 -0.253 0.000 1.168 129 G CA -0.369 44.455 45.100 -0.459 0.000 0.936 129 G HN 0.599 nan 8.290 nan 0.000 0.479 130 D N 0.114 120.386 120.400 -0.213 0.000 2.596 130 D HA 0.271 4.911 4.640 -0.000 0.000 0.234 130 D C -0.994 175.274 176.300 -0.054 0.000 1.181 130 D CA -0.417 53.486 54.000 -0.162 0.000 0.856 130 D CB 2.918 43.495 40.800 -0.371 0.000 1.498 130 D HN 0.240 nan 8.370 nan 0.000 0.446 131 D N 0.282 120.693 120.400 0.018 0.000 2.432 131 D HA 0.216 4.856 4.640 -0.000 0.000 0.258 131 D C -1.452 174.907 176.300 0.099 0.000 1.146 131 D CA -1.512 52.521 54.000 0.056 0.000 1.015 131 D CB 0.904 41.743 40.800 0.066 0.000 1.107 131 D HN -0.058 nan 8.370 nan 0.000 0.529 132 P HA -0.134 nan 4.420 nan 0.000 0.217 132 P C 0.914 178.326 177.300 0.186 0.000 1.148 132 P CA 1.560 64.746 63.100 0.144 0.000 0.828 132 P CB 0.130 31.922 31.700 0.154 0.000 0.783 133 A N -1.270 121.653 122.820 0.172 0.000 2.019 133 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 133 A C 2.157 179.848 177.584 0.178 0.000 1.164 133 A CA 1.299 53.441 52.037 0.174 0.000 0.644 133 A CB -1.887 17.195 19.000 0.137 0.000 0.805 133 A HN 0.211 nan 8.150 nan 0.000 0.449 134 Y N 0.654 120.986 120.300 0.053 0.000 2.193 134 Y HA -0.210 4.340 4.550 -0.000 0.000 0.285 134 Y C 1.654 177.552 175.900 -0.004 0.000 1.166 134 Y CA 2.043 60.151 58.100 0.013 0.000 1.181 134 Y CB -0.264 38.170 38.460 -0.043 0.000 0.976 134 Y HN 0.247 nan 8.280 nan 0.000 0.520 135 L N -0.148 121.023 121.223 -0.087 0.000 2.492 135 L HA 0.240 4.580 4.340 -0.000 0.000 0.223 135 L C 0.931 177.973 176.870 0.287 0.000 1.132 135 L CA 0.453 55.224 54.840 -0.115 0.000 0.850 135 L CB -0.652 41.167 42.059 -0.400 0.000 0.966 135 L HN 0.436 nan 8.230 nan 0.000 0.454 136 G N -1.142 107.831 108.800 0.288 0.000 2.317 136 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.445 136 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.445 136 G C 0.391 175.459 174.900 0.279 0.000 1.486 136 G CA -0.192 45.097 45.100 0.316 0.000 0.991 136 G HN -0.013 nan 8.290 nan 0.000 0.660 137 T N -1.455 113.196 114.554 0.160 0.000 2.881 137 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 137 T C 1.958 176.701 174.700 0.072 0.000 1.068 137 T CA 2.024 64.190 62.100 0.110 0.000 1.131 137 T CB -0.186 68.723 68.868 0.067 0.000 0.871 137 T HN 0.925 nan 8.240 nan 0.000 0.479 138 E N 0.974 121.184 120.200 0.017 0.000 2.265 138 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 138 E C 1.244 177.700 176.600 -0.239 0.000 0.996 138 E CA 0.901 57.211 56.400 -0.150 0.000 0.832 138 E CB -0.648 28.884 29.700 -0.280 0.000 0.756 138 E HN 0.654 nan 8.360 nan 0.000 0.491 139 F N 0.953 120.939 119.950 0.060 0.000 2.776 139 F HA 0.119 4.646 4.527 0.000 0.000 0.300 139 F C 2.442 178.283 175.800 0.068 0.000 1.116 139 F CA 0.061 58.105 58.000 0.074 0.000 1.375 139 F CB 0.139 39.202 39.000 0.105 0.000 1.109 139 F HN -0.005 nan 8.300 nan 0.000 0.585 140 Q N 1.323 121.238 119.800 0.192 0.000 2.045 140 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 140 Q C 1.303 177.367 176.000 0.107 0.000 0.991 140 Q CA 2.052 57.937 55.803 0.137 0.000 0.851 140 Q CB -0.311 28.484 28.738 0.095 0.000 0.911 140 Q HN 0.176 nan 8.270 nan 0.000 0.418 141 N N -1.350 117.396 118.700 0.076 0.000 2.230 141 N HA 0.061 4.801 4.740 -0.000 0.000 0.202 141 N C 0.436 175.980 175.510 0.058 0.000 1.119 141 N CA 0.940 54.024 53.050 0.057 0.000 0.851 141 N CB 0.881 39.388 38.487 0.033 0.000 0.990 141 N HN 0.531 nan 8.380 nan 0.000 0.497 142 T N -2.899 111.704 114.554 0.082 0.000 2.955 142 T HA 0.119 4.469 4.350 -0.000 0.000 0.251 142 T C 1.686 176.475 174.700 0.148 0.000 1.002 142 T CA -0.165 61.985 62.100 0.084 0.000 0.970 142 T CB -0.086 68.797 68.868 0.026 0.000 1.091 142 T HN -0.066 nan 8.240 nan 0.000 0.495 143 L N 0.972 122.322 121.223 0.213 0.000 2.083 143 L HA 0.391 4.731 4.340 -0.000 0.000 0.209 143 L C 0.474 177.429 176.870 0.141 0.000 1.083 143 L CA 1.454 56.435 54.840 0.234 0.000 0.752 143 L CB -0.393 41.804 42.059 0.229 0.000 0.899 143 L HN 0.349 nan 8.230 nan 0.000 0.433 144 L N 0.351 121.636 121.223 0.103 0.000 2.317 144 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 144 L C -0.028 176.876 176.870 0.057 0.000 1.024 144 L CA -0.851 54.030 54.840 0.067 0.000 0.810 144 L CB 1.168 43.259 42.059 0.053 0.000 1.240 144 L HN 0.061 nan 8.230 nan 0.000 0.427 145 N N 0.552 119.279 118.700 0.044 0.000 2.371 145 N HA 0.055 4.795 4.740 -0.000 0.000 0.243 145 N C 0.890 176.417 175.510 0.028 0.000 1.287 145 N CA -0.092 52.979 53.050 0.035 0.000 0.911 145 N CB 1.044 39.548 38.487 0.028 0.000 1.142 145 N HN 0.509 nan 8.380 nan 0.000 0.451 146 S N 0.421 116.136 115.700 0.024 0.000 2.419 146 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 146 S C 1.234 175.843 174.600 0.016 0.000 1.016 146 S CA 0.910 59.122 58.200 0.020 0.000 0.974 146 S CB -0.293 62.917 63.200 0.017 0.000 0.786 146 S HN 0.669 nan 8.310 nan 0.000 0.492 147 N N 0.611 119.320 118.700 0.014 0.000 2.383 147 N HA 0.178 4.918 4.740 -0.000 0.000 0.192 147 N C 0.984 176.499 175.510 0.008 0.000 1.141 147 N CA 0.834 53.890 53.050 0.010 0.000 0.851 147 N CB -0.198 38.294 38.487 0.008 0.000 0.976 147 N HN 0.357 nan 8.380 nan 0.000 0.465 148 G N -0.599 108.208 108.800 0.011 0.000 2.213 148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.236 148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.236 148 G C 0.263 175.165 174.900 0.003 0.000 0.991 148 G CA 0.457 45.562 45.100 0.009 0.000 0.629 148 G HN 0.807 nan 8.290 nan 0.000 0.517 149 T N 0.070 114.624 114.554 0.001 0.000 2.868 149 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 149 T C 0.751 175.449 174.700 -0.003 0.000 1.028 149 T CA -0.645 61.450 62.100 -0.009 0.000 1.059 149 T CB 1.492 70.355 68.868 -0.009 0.000 0.991 149 T HN 0.382 nan 8.240 nan 0.000 0.531 150 I N 2.920 123.475 120.570 -0.025 0.000 2.533 150 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 150 I C 1.190 177.322 176.117 0.024 0.000 1.109 150 I CA -0.261 61.031 61.300 -0.013 0.000 1.412 150 I CB -0.091 37.850 38.000 -0.098 0.000 1.396 150 I HN 0.829 nan 8.210 nan 0.000 0.543 151 N N 6.356 125.100 118.700 0.073 0.000 2.452 151 N HA -0.019 4.721 4.740 -0.000 0.000 0.266 151 N C 0.914 176.510 175.510 0.143 0.000 1.209 151 N CA 0.003 53.110 53.050 0.095 0.000 0.929 151 N CB 0.901 39.452 38.487 0.105 0.000 1.063 151 N HN 0.497 nan 8.380 nan 0.000 0.472 152 K N 1.923 122.399 120.400 0.127 0.000 2.063 152 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 152 K C 1.700 178.420 176.600 0.199 0.000 1.048 152 K CA 1.689 58.083 56.287 0.179 0.000 0.928 152 K CB -0.021 32.554 32.500 0.124 0.000 0.713 152 K HN 0.549 nan 8.250 nan 0.000 0.442 153 T N 0.782 115.419 114.554 0.138 0.000 2.777 153 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 153 T C 1.929 176.720 174.700 0.152 0.000 1.040 153 T CA 1.337 63.505 62.100 0.113 0.000 1.141 153 T CB -0.195 68.717 68.868 0.073 0.000 0.868 153 T HN 0.343 nan 8.240 nan 0.000 0.444 154 A N 0.863 123.804 122.820 0.202 0.000 1.969 154 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 154 A C 1.963 179.776 177.584 0.382 0.000 1.169 154 A CA 1.075 53.301 52.037 0.314 0.000 0.635 154 A CB -0.824 18.371 19.000 0.324 0.000 0.810 154 A HN 0.484 nan 8.150 nan 0.000 0.445 155 F N 1.210 121.244 119.950 0.141 0.000 2.146 155 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 155 F C 2.081 177.933 175.800 0.088 0.000 1.096 155 F CA 1.891 59.943 58.000 0.088 0.000 1.275 155 F CB -0.170 38.862 39.000 0.054 0.000 1.008 155 F HN 0.226 nan 8.300 nan 0.000 0.480 156 E N 0.585 120.735 120.200 -0.082 0.000 2.150 156 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 156 E C 2.179 178.725 176.600 -0.090 0.000 0.985 156 E CA 0.950 57.232 56.400 -0.196 0.000 0.814 156 E CB -0.385 29.278 29.700 -0.062 0.000 0.752 156 E HN 0.492 nan 8.360 nan 0.000 0.466 157 K N 0.425 120.860 120.400 0.059 0.000 2.155 157 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 157 K C 2.097 178.823 176.600 0.209 0.000 1.052 157 K CA 0.847 57.219 56.287 0.141 0.000 0.948 157 K CB 0.006 32.632 32.500 0.209 0.000 0.728 157 K HN 0.019 nan 8.250 nan 0.000 0.448 158 A N 1.874 124.800 122.820 0.177 0.000 1.898 158 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 158 A C 1.894 179.489 177.584 0.018 0.000 1.181 158 A CA 1.341 53.382 52.037 0.007 0.000 0.620 158 A CB -0.201 18.723 19.000 -0.128 0.000 0.819 158 A HN 0.160 nan 8.150 nan 0.000 0.442 159 K N -0.304 120.015 120.400 -0.134 0.000 2.057 159 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 159 K C 2.298 178.839 176.600 -0.098 0.000 1.049 159 K CA 1.106 57.297 56.287 -0.160 0.000 0.931 159 K CB -0.331 31.956 32.500 -0.355 0.000 0.714 159 K HN 0.435 nan 8.250 nan 0.000 0.440 160 A N 1.771 124.534 122.820 -0.096 0.000 1.933 160 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 160 A C 2.043 179.550 177.584 -0.128 0.000 1.175 160 A CA 1.669 53.654 52.037 -0.088 0.000 0.628 160 A CB -0.309 18.652 19.000 -0.065 0.000 0.814 160 A HN 0.228 nan 8.150 nan 0.000 0.444 161 K N -2.358 117.930 120.400 -0.187 0.000 2.116 161 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 161 K C 0.887 177.132 176.600 -0.592 0.000 1.052 161 K CA 1.431 57.446 56.287 -0.453 0.000 0.952 161 K CB -0.084 32.014 32.500 -0.671 0.000 0.729 161 K HN 0.435 nan 8.250 nan 0.000 0.446 162 F N -0.323 119.578 119.950 -0.082 0.000 2.747 162 F HA 0.207 4.734 4.527 0.000 0.000 0.305 162 F C 0.115 175.843 175.800 -0.120 0.000 1.065 162 F CA -0.784 57.155 58.000 -0.103 0.000 1.230 162 F CB 0.089 39.031 39.000 -0.097 0.000 1.027 162 F HN -0.119 nan 8.300 nan 0.000 0.607 163 L N 2.133 123.387 121.223 0.052 0.000 2.513 163 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 163 L C 0.838 177.673 176.870 -0.058 0.000 1.187 163 L CA -0.025 54.806 54.840 -0.015 0.000 0.895 163 L CB -0.469 41.571 42.059 -0.032 0.000 1.147 163 L HN 0.390 nan 8.230 nan 0.000 0.483 164 N N 2.253 120.882 118.700 -0.119 0.000 2.740 164 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 164 N C -1.148 174.280 175.510 -0.137 0.000 1.062 164 N CA 1.319 54.302 53.050 -0.112 0.000 0.704 164 N CB -0.598 37.922 38.487 0.056 0.000 0.968 164 N HN 0.775 nan 8.380 nan 0.000 0.547 165 K N -0.418 119.794 120.400 -0.314 0.000 2.443 165 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 165 K C -1.018 175.466 176.600 -0.192 0.000 0.972 165 K CA -0.960 55.244 56.287 -0.139 0.000 0.833 165 K CB 1.131 33.594 32.500 -0.061 0.000 1.317 165 K HN -0.018 nan 8.250 nan 0.000 0.441 166 D N 1.448 121.841 120.400 -0.012 0.000 2.264 166 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 166 D C -0.465 175.744 176.300 -0.152 0.000 1.070 166 D CA -0.036 53.940 54.000 -0.041 0.000 0.912 166 D CB 1.156 41.961 40.800 0.007 0.000 1.193 166 D HN 0.277 nan 8.370 nan 0.000 0.427 167 R N 1.592 121.889 120.500 -0.339 0.000 2.574 167 R HA 0.441 4.781 4.340 -0.000 0.000 0.288 167 R C -1.674 174.291 176.300 -0.558 0.000 1.004 167 R CA -0.831 55.010 56.100 -0.432 0.000 0.895 167 R CB 0.992 30.963 30.300 -0.550 0.000 1.191 167 R HN 0.259 nan 8.270 nan 0.000 0.444 168 L N 3.155 124.129 121.223 -0.416 0.000 2.275 168 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 168 L C -0.892 175.684 176.870 -0.490 0.000 1.046 168 L CA -0.135 54.411 54.840 -0.491 0.000 0.805 168 L CB 1.467 43.199 42.059 -0.545 0.000 1.193 168 L HN 0.671 nan 8.230 nan 0.000 0.426 169 E N 3.191 123.156 120.200 -0.391 0.000 2.145 169 E HA 0.235 4.585 4.350 -0.000 0.000 0.270 169 E C -0.526 175.932 176.600 -0.237 0.000 0.906 169 E CA -0.078 56.199 56.400 -0.204 0.000 0.761 169 E CB 0.796 30.520 29.700 0.040 0.000 1.116 169 E HN 0.549 nan 8.360 nan 0.000 0.408 170 Y N 2.206 122.519 120.300 0.022 0.000 2.337 170 Y HA 0.229 4.779 4.550 -0.000 0.000 0.293 170 Y C 1.492 177.393 175.900 0.001 0.000 1.123 170 Y CA 0.991 59.117 58.100 0.043 0.000 1.201 170 Y CB -0.083 38.421 38.460 0.074 0.000 1.011 170 Y HN 0.565 nan 8.280 nan 0.000 0.545 171 G N -1.453 107.447 108.800 0.167 0.000 2.580 171 G HA2 0.228 4.188 3.960 -0.000 0.000 0.278 171 G HA3 0.228 4.188 3.960 -0.000 0.000 0.278 171 G C -1.174 173.729 174.900 0.004 0.000 1.212 171 G CA -0.544 44.630 45.100 0.124 0.000 0.939 171 G HN 0.068 nan 8.290 nan 0.000 0.513 172 Y N -1.062 119.344 120.300 0.176 0.000 2.379 172 Y HA 0.319 4.869 4.550 -0.000 0.000 0.337 172 Y C 0.910 176.876 175.900 0.111 0.000 1.238 172 Y CA 0.169 58.325 58.100 0.093 0.000 1.405 172 Y CB 0.814 39.266 38.460 -0.013 0.000 1.310 172 Y HN 0.113 nan 8.280 nan 0.000 0.569 173 I N 2.064 122.736 120.570 0.171 0.000 2.359 173 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 173 I C -0.183 175.998 176.117 0.106 0.000 1.018 173 I CA -0.397 60.952 61.300 0.081 0.000 1.173 173 I CB 1.140 39.062 38.000 -0.129 0.000 1.326 173 I HN 0.476 nan 8.210 nan 0.000 0.462 174 S N 4.980 120.787 115.700 0.178 0.000 2.513 174 S HA 0.616 5.086 4.470 -0.000 0.000 0.276 174 S C -0.002 174.690 174.600 0.152 0.000 1.254 174 S CA -0.291 58.027 58.200 0.196 0.000 1.053 174 S CB 0.529 63.889 63.200 0.267 0.000 0.958 174 S HN 0.765 nan 8.310 nan 0.000 0.491 175 T N 1.120 115.780 114.554 0.175 0.000 2.804 175 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 175 T C -0.493 174.385 174.700 0.297 0.000 1.099 175 T CA -0.780 61.446 62.100 0.211 0.000 1.011 175 T CB 1.489 70.471 68.868 0.190 0.000 1.291 175 T HN 0.533 nan 8.240 nan 0.000 0.523 176 S N -0.969 114.971 115.700 0.400 0.000 2.570 176 S HA 0.560 5.030 4.470 -0.000 0.000 0.286 176 S C 0.743 175.613 174.600 0.451 0.000 1.099 176 S CA -0.974 57.473 58.200 0.410 0.000 0.913 176 S CB 1.203 64.671 63.200 0.447 0.000 1.085 176 S HN 0.711 nan 8.310 nan 0.000 0.480 177 L N 2.089 123.535 121.223 0.371 0.000 2.291 177 L HA 0.165 4.505 4.340 -0.000 0.000 0.214 177 L C 0.571 177.688 176.870 0.411 0.000 1.120 177 L CA 0.921 55.989 54.840 0.379 0.000 0.799 177 L CB -0.158 42.048 42.059 0.245 0.000 0.925 177 L HN 0.520 nan 8.230 nan 0.000 0.446 178 M N -2.074 117.660 119.600 0.224 0.000 2.667 178 M HA 0.240 4.720 4.480 -0.000 0.000 0.286 178 M C -0.625 175.491 176.300 -0.306 0.000 1.270 178 M CA -0.691 54.544 55.300 -0.108 0.000 0.826 178 M CB 1.681 34.241 32.600 -0.067 0.000 1.743 178 M HN -0.204 nan 8.290 nan 0.000 0.460 179 N N 2.176 120.497 118.700 -0.632 0.000 2.416 179 N HA 0.257 4.997 4.740 -0.000 0.000 0.265 179 N C -0.936 174.330 175.510 -0.408 0.000 1.195 179 N CA 0.026 52.821 53.050 -0.426 0.000 0.943 179 N CB 0.565 38.810 38.487 -0.404 0.000 1.115 179 N HN 0.556 nan 8.380 nan 0.000 0.481 184 A N 0.823 123.675 122.820 0.054 0.000 2.206 184 A HA 0.522 4.842 4.320 -0.000 0.000 0.211 184 A C 2.033 179.645 177.584 0.048 0.000 1.158 184 A CA 1.102 53.174 52.037 0.058 0.000 0.761 184 A CB -0.914 18.054 19.000 -0.053 0.000 0.801 184 A HN 0.653 nan 8.150 nan 0.000 0.473 185 G N -0.804 108.025 108.800 0.048 0.000 3.088 185 G HA2 0.161 4.121 3.960 -0.000 0.000 0.217 185 G HA3 0.161 4.121 3.960 -0.000 0.000 0.217 185 G C 0.647 175.572 174.900 0.042 0.000 1.159 185 G CA -0.469 44.651 45.100 0.033 0.000 0.760 185 G HN 0.279 nan 8.290 nan 0.000 0.550 186 R N 0.570 121.109 120.500 0.066 0.000 2.459 186 R HA 0.222 4.562 4.340 -0.000 0.000 0.281 186 R C -1.726 174.584 176.300 0.017 0.000 1.050 186 R CA -1.783 54.344 56.100 0.045 0.000 1.055 186 R CB 1.346 31.677 30.300 0.053 0.000 1.045 186 R HN -0.015 nan 8.270 nan 0.000 0.495 187 P HA 0.035 nan 4.420 nan 0.000 0.233 187 P C 0.134 177.413 177.300 -0.035 0.000 1.167 187 P CA 1.036 64.131 63.100 -0.009 0.000 0.770 187 P CB 0.487 32.192 31.700 0.009 0.000 0.837 188 I N 0.714 121.246 120.570 -0.062 0.000 2.466 188 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 188 I C -0.224 175.788 176.117 -0.174 0.000 1.026 188 I CA -1.048 60.182 61.300 -0.117 0.000 1.078 188 I CB 2.350 40.261 38.000 -0.148 0.000 1.249 188 I HN -0.297 nan 8.210 nan 0.000 0.429 189 I N 4.659 125.129 120.570 -0.166 0.000 2.406 189 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 189 I C -0.089 175.862 176.117 -0.276 0.000 0.999 189 I CA -0.303 60.880 61.300 -0.195 0.000 1.124 189 I CB 1.787 39.759 38.000 -0.046 0.000 1.289 189 I HN 0.497 nan 8.210 nan 0.000 0.441 190 T N 6.329 120.625 114.554 -0.430 0.000 2.797 190 T HA 0.411 4.761 4.350 -0.000 0.000 0.279 190 T C -0.014 174.289 174.700 -0.663 0.000 0.991 190 T CA -0.742 60.983 62.100 -0.626 0.000 0.979 190 T CB 1.466 69.756 68.868 -0.962 0.000 0.943 190 T HN 0.341 nan 8.240 nan 0.000 0.444 191 K N 2.563 122.571 120.400 -0.653 0.000 2.316 191 K HA 0.466 4.786 4.320 -0.000 0.000 0.267 191 K C -1.075 175.103 176.600 -0.703 0.000 1.025 191 K CA -0.413 55.454 56.287 -0.700 0.000 0.896 191 K CB 0.706 32.910 32.500 -0.493 0.000 1.124 191 K HN 0.386 nan 8.250 nan 0.000 0.451 192 F N 2.217 121.884 119.950 -0.471 0.000 2.408 192 F HA 0.300 4.827 4.527 -0.000 0.000 0.344 192 F C 0.473 176.045 175.800 -0.380 0.000 1.112 192 F CA -0.725 57.047 58.000 -0.379 0.000 1.096 192 F CB 1.219 40.024 39.000 -0.325 0.000 1.129 192 F HN 0.141 nan 8.300 nan 0.000 0.486 193 K N 3.301 123.570 120.400 -0.218 0.000 2.264 193 K HA 0.529 4.849 4.320 -0.000 0.000 0.277 193 K C -1.152 175.319 176.600 -0.215 0.000 1.067 193 K CA -0.464 55.503 56.287 -0.533 0.000 0.900 193 K CB 1.412 33.281 32.500 -1.052 0.000 1.124 193 K HN 0.324 nan 8.250 nan 0.000 0.469 194 V N 2.893 122.819 119.914 0.020 0.000 2.384 194 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 194 V C 0.257 176.531 176.094 0.299 0.000 1.020 194 V CA -0.994 61.391 62.300 0.141 0.000 0.850 194 V CB 1.336 33.217 31.823 0.098 0.000 0.987 194 V HN 0.878 nan 8.190 nan 0.000 0.436 195 A N 4.392 127.362 122.820 0.250 0.000 2.366 195 A HA 0.412 4.732 4.320 -0.000 0.000 0.249 195 A C 0.395 178.057 177.584 0.130 0.000 1.084 195 A CA -0.286 51.872 52.037 0.202 0.000 0.794 195 A CB 0.191 19.276 19.000 0.143 0.000 1.034 195 A HN 0.892 nan 8.150 nan 0.000 0.491 196 K N 0.164 120.611 120.400 0.078 0.000 2.489 196 K HA 0.321 4.641 4.320 -0.000 0.000 0.278 196 K C 1.103 177.750 176.600 0.078 0.000 1.000 196 K CA 1.059 57.393 56.287 0.078 0.000 1.012 196 K CB -0.152 32.371 32.500 0.039 0.000 0.903 196 K HN 1.688 nan 8.250 nan 0.000 0.485 197 G N 2.062 110.919 108.800 0.094 0.000 2.199 197 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 197 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 197 G C -0.040 174.907 174.900 0.079 0.000 0.982 197 G CA 0.276 45.424 45.100 0.079 0.000 0.632 197 G HN 0.643 nan 8.290 nan 0.000 0.529 198 S N 0.761 116.514 115.700 0.088 0.000 2.585 198 S HA 0.407 4.877 4.470 -0.000 0.000 0.273 198 S C 0.645 175.294 174.600 0.082 0.000 1.339 198 S CA -0.171 58.071 58.200 0.069 0.000 1.028 198 S CB 0.858 64.097 63.200 0.066 0.000 0.906 198 S HN 0.443 nan 8.310 nan 0.000 0.528 199 K N 1.817 122.242 120.400 0.042 0.000 2.416 199 K HA 0.433 4.753 4.320 -0.000 0.000 0.283 199 K C -0.324 176.337 176.600 0.102 0.000 1.037 199 K CA 0.065 56.397 56.287 0.075 0.000 0.995 199 K CB 0.368 32.836 32.500 -0.054 0.000 0.938 199 K HN 0.627 nan 8.250 nan 0.000 0.475 200 A N 2.054 125.037 122.820 0.272 0.000 2.560 200 A HA 0.564 4.884 4.320 -0.000 0.000 0.300 200 A C -0.836 176.944 177.584 0.327 0.000 1.062 200 A CA -0.605 51.622 52.037 0.317 0.000 0.767 200 A CB 1.464 20.616 19.000 0.254 0.000 1.288 200 A HN 0.697 nan 8.150 nan 0.000 0.396 201 G N 0.348 109.347 108.800 0.331 0.000 2.590 201 G HA2 0.538 4.498 3.960 -0.000 0.000 0.310 201 G HA3 0.538 4.498 3.960 -0.000 0.000 0.310 201 G C -1.298 173.827 174.900 0.376 0.000 1.347 201 G CA -0.512 44.722 45.100 0.224 0.000 0.963 201 G HN 0.996 nan 8.290 nan 0.000 0.494 202 Y N 4.172 124.717 120.300 0.409 0.000 2.504 202 Y HA 0.360 4.910 4.550 -0.000 0.000 0.351 202 Y C 1.380 177.427 175.900 0.245 0.000 0.988 202 Y CA -0.937 57.344 58.100 0.302 0.000 1.239 202 Y CB 0.762 39.372 38.460 0.250 0.000 1.128 202 Y HN 0.514 nan 8.280 nan 0.000 0.525 203 I N 0.314 120.793 120.570 -0.152 0.000 4.018 203 I HA 0.229 4.399 4.170 -0.000 0.000 0.337 203 I C 0.626 176.553 176.117 -0.317 0.000 1.327 203 I CA 0.082 61.296 61.300 -0.143 0.000 1.100 203 I CB 0.269 38.243 38.000 -0.044 0.000 1.025 203 I HN 0.377 nan 8.210 nan 0.000 0.396 204 D N 3.216 123.264 120.400 -0.587 0.000 2.149 204 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 204 D C -0.716 175.357 176.300 -0.378 0.000 0.990 204 D CA 1.672 55.398 54.000 -0.456 0.000 0.839 204 D CB -0.945 39.548 40.800 -0.513 0.000 0.948 204 D HN 0.401 nan 8.370 nan 0.000 0.460 205 P HA -0.021 nan 4.420 nan 0.000 0.230 205 P C 0.919 177.942 177.300 -0.462 0.000 1.158 205 P CA 0.793 63.563 63.100 -0.550 0.000 0.769 205 P CB 0.101 31.186 31.700 -1.025 0.000 0.807 206 I N -2.472 117.881 120.570 -0.362 0.000 2.585 206 I HA 0.007 4.177 4.170 -0.000 0.000 0.254 206 I C 0.914 176.955 176.117 -0.127 0.000 1.129 206 I CA 0.682 61.890 61.300 -0.153 0.000 1.455 206 I CB 0.125 38.101 38.000 -0.040 0.000 1.111 206 I HN -0.109 nan 8.210 nan 0.000 0.433 207 S N -0.317 115.289 115.700 -0.157 0.000 2.614 207 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 207 S C 0.371 174.842 174.600 -0.216 0.000 1.161 207 S CA -0.326 57.776 58.200 -0.165 0.000 0.969 207 S CB 1.685 64.855 63.200 -0.050 0.000 1.059 207 S HN 0.168 nan 8.310 nan 0.000 0.482 208 A N 3.832 126.434 122.820 -0.362 0.000 2.121 208 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 208 A C 1.110 178.554 177.584 -0.233 0.000 1.154 208 A CA 0.890 52.723 52.037 -0.340 0.000 0.679 208 A CB -0.692 18.054 19.000 -0.423 0.000 0.795 208 A HN 0.849 nan 8.150 nan 0.000 0.458 209 F N 0.122 120.050 119.950 -0.037 0.000 2.780 209 F HA 0.271 4.798 4.527 -0.000 0.000 0.299 209 F C 1.652 177.438 175.800 -0.024 0.000 1.146 209 F CA -0.191 57.791 58.000 -0.029 0.000 1.428 209 F CB -0.027 38.958 39.000 -0.027 0.000 1.115 209 F HN 0.204 nan 8.300 nan 0.000 0.583 210 A N 0.941 123.821 122.820 0.100 0.000 2.406 210 A HA 0.458 4.778 4.320 -0.000 0.000 0.243 210 A C 0.881 178.490 177.584 0.042 0.000 1.082 210 A CA 0.205 52.277 52.037 0.058 0.000 0.786 210 A CB -0.289 18.700 19.000 -0.019 0.000 1.029 210 A HN 0.274 nan 8.150 nan 0.000 0.495 211 G N -0.564 108.271 108.800 0.057 0.000 2.599 211 G HA2 0.429 4.389 3.960 -0.000 0.000 0.264 211 G HA3 0.429 4.389 3.960 -0.000 0.000 0.264 211 G C 0.128 175.041 174.900 0.023 0.000 1.200 211 G CA -0.363 44.770 45.100 0.055 0.000 0.896 211 G HN 0.962 nan 8.290 nan 0.000 0.536 212 Q N -0.446 119.364 119.800 0.016 0.000 2.274 212 Q HA 0.193 4.533 4.340 -0.000 0.000 0.280 212 Q C 0.570 176.602 176.000 0.055 0.000 1.047 212 Q CA -0.056 55.752 55.803 0.008 0.000 0.907 212 Q CB -0.092 28.632 28.738 -0.023 0.000 1.171 212 Q HN 0.478 nan 8.270 nan 0.000 0.381 213 L N 2.712 123.982 121.223 0.079 0.000 3.678 213 L HA -0.327 4.013 4.340 -0.000 0.000 0.425 213 L C 0.006 177.008 176.870 0.220 0.000 1.240 213 L CA 0.306 55.280 54.840 0.223 0.000 0.876 213 L CB -1.873 40.311 42.059 0.209 0.000 1.766 213 L HN 0.775 nan 8.230 nan 0.000 0.917 214 N N 1.312 120.049 118.700 0.062 0.000 2.431 214 N HA 0.254 4.994 4.740 -0.000 0.000 0.265 214 N C 0.050 175.647 175.510 0.144 0.000 1.184 214 N CA -0.288 52.822 53.050 0.100 0.000 0.943 214 N CB 0.389 38.896 38.487 0.033 0.000 1.080 214 N HN 0.150 nan 8.380 nan 0.000 0.477 215 M N 4.334 124.083 119.600 0.250 0.000 2.167 215 M HA 0.273 4.753 4.480 -0.000 0.000 0.333 215 M C -0.620 175.814 176.300 0.223 0.000 1.030 215 M CA -0.875 54.598 55.300 0.288 0.000 0.963 215 M CB 1.224 34.033 32.600 0.348 0.000 1.589 215 M HN 0.427 nan 8.290 nan 0.000 0.431 216 L N 4.784 126.139 121.223 0.220 0.000 2.307 216 L HA 0.630 4.970 4.340 -0.000 0.000 0.282 216 L C -1.124 175.942 176.870 0.326 0.000 1.051 216 L CA -0.145 54.829 54.840 0.223 0.000 0.804 216 L CB 0.974 43.115 42.059 0.137 0.000 1.197 216 L HN 0.635 nan 8.230 nan 0.000 0.431 217 L N 5.936 127.265 121.223 0.177 0.000 2.330 217 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 217 L C -2.113 174.630 176.870 -0.212 0.000 1.013 217 L CA -2.035 52.773 54.840 -0.053 0.000 0.816 217 L CB 1.789 43.756 42.059 -0.154 0.000 1.287 217 L HN 0.503 nan 8.230 nan 0.000 0.435 218 P HA 0.074 nan 4.420 nan 0.000 0.270 218 P C -1.050 176.068 177.300 -0.304 0.000 1.223 218 P CA -0.449 62.238 63.100 -0.688 0.000 0.785 218 P CB 0.456 31.649 31.700 -0.845 0.000 0.923 219 R N 0.804 121.053 120.500 -0.419 0.000 2.707 219 R HA 0.110 4.450 4.340 -0.000 0.000 0.270 219 R C 0.046 176.262 176.300 -0.139 0.000 1.083 219 R CA -0.288 55.543 56.100 -0.449 0.000 1.182 219 R CB -0.519 29.283 30.300 -0.829 0.000 1.084 219 R HN 0.579 nan 8.270 nan 0.000 0.528 220 H N -1.132 117.824 119.070 -0.191 0.000 2.839 220 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 220 H C -1.263 173.971 175.328 -0.156 0.000 1.224 220 H CA 0.902 56.859 56.048 -0.152 0.000 1.144 220 H CB -1.331 28.378 29.762 -0.088 0.000 1.372 220 H HN 0.655 nan 8.280 nan 0.000 0.408 221 S N 0.178 115.757 115.700 -0.202 0.000 2.586 221 S HA 0.533 5.003 4.470 -0.000 0.000 0.274 221 S C 0.361 174.842 174.600 -0.198 0.000 1.281 221 S CA -0.080 58.019 58.200 -0.169 0.000 1.035 221 S CB 1.773 64.903 63.200 -0.118 0.000 0.962 221 S HN 0.398 nan 8.310 nan 0.000 0.512 222 T N 3.054 117.515 114.554 -0.155 0.000 2.829 222 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 222 T C -1.129 173.564 174.700 -0.011 0.000 0.999 222 T CA -0.453 61.536 62.100 -0.184 0.000 0.983 222 T CB 0.523 69.280 68.868 -0.186 0.000 0.968 222 T HN 0.573 nan 8.240 nan 0.000 0.446 223 Y N -0.109 120.183 120.300 -0.013 0.000 2.553 223 Y HA 0.726 5.276 4.550 -0.000 0.000 0.347 223 Y C -0.685 175.273 175.900 0.096 0.000 1.019 223 Y CA -1.551 56.586 58.100 0.060 0.000 1.032 223 Y CB 0.957 39.496 38.460 0.131 0.000 1.284 223 Y HN 0.676 nan 8.280 nan 0.000 0.466 224 H N 2.839 122.019 119.070 0.184 0.000 2.519 224 H HA 0.462 5.018 4.556 -0.000 0.000 0.316 224 H C -0.808 174.611 175.328 0.152 0.000 1.065 224 H CA -0.801 55.310 56.048 0.104 0.000 1.264 224 H CB 0.783 30.578 29.762 0.055 0.000 1.413 224 H HN 0.680 nan 8.280 nan 0.000 0.465 225 I N 5.754 126.188 120.570 -0.227 0.000 2.406 225 I HA -0.040 4.130 4.170 -0.000 0.000 0.293 225 I C 0.568 176.582 176.117 -0.172 0.000 1.101 225 I CA 0.161 61.393 61.300 -0.115 0.000 1.334 225 I CB 0.663 38.629 38.000 -0.056 0.000 1.421 225 I HN 0.810 nan 8.210 nan 0.000 0.513 226 D N 3.936 124.333 120.400 -0.005 0.000 2.162 226 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 226 D C 0.456 176.768 176.300 0.021 0.000 0.964 226 D CA 1.259 55.298 54.000 0.065 0.000 0.847 226 D CB 0.480 41.323 40.800 0.071 0.000 0.988 226 D HN 0.579 nan 8.370 nan 0.000 0.480 227 D N -1.185 119.212 120.400 -0.005 0.000 2.753 227 D HA 0.408 5.048 4.640 -0.000 0.000 0.224 227 D C -1.415 174.891 176.300 0.011 0.000 1.213 227 D CA -0.456 53.547 54.000 0.006 0.000 0.833 227 D CB 1.973 42.775 40.800 0.004 0.000 1.607 227 D HN -0.273 nan 8.370 nan 0.000 0.463 228 M N 2.943 122.575 119.600 0.053 0.000 2.224 228 M HA 0.469 4.949 4.480 -0.000 0.000 0.281 228 M C -0.986 175.464 176.300 0.249 0.000 1.025 228 M CA -0.655 54.720 55.300 0.126 0.000 0.954 228 M CB 2.320 34.996 32.600 0.127 0.000 1.639 228 M HN 0.418 nan 8.290 nan 0.000 0.461 229 R N 2.547 123.180 120.500 0.221 0.000 2.739 229 R HA 0.829 5.169 4.340 -0.000 0.000 0.271 229 R C -1.861 174.405 176.300 -0.058 0.000 1.010 229 R CA -1.026 55.187 56.100 0.188 0.000 0.897 229 R CB 1.586 31.940 30.300 0.090 0.000 1.236 229 R HN 0.617 nan 8.270 nan 0.000 0.466 230 L N 1.933 123.022 121.223 -0.223 0.000 2.395 230 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 230 L C 0.722 177.503 176.870 -0.148 0.000 1.133 230 L CA -0.691 53.953 54.840 -0.327 0.000 0.812 230 L CB 1.585 43.395 42.059 -0.416 0.000 1.125 230 L HN 0.934 nan 8.230 nan 0.000 0.452 231 S N -0.021 115.601 115.700 -0.130 0.000 2.617 231 S HA 0.054 4.524 4.470 -0.000 0.000 0.259 231 S C 1.239 175.801 174.600 -0.063 0.000 1.301 231 S CA -0.192 57.964 58.200 -0.074 0.000 0.984 231 S CB 1.211 64.375 63.200 -0.060 0.000 0.954 231 S HN 0.747 nan 8.310 nan 0.000 0.572 232 S N 0.615 116.291 115.700 -0.040 0.000 2.368 232 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 232 S C 1.329 175.910 174.600 -0.032 0.000 1.030 232 S CA 1.244 59.425 58.200 -0.030 0.000 0.999 232 S CB -0.946 62.243 63.200 -0.020 0.000 0.844 232 S HN 0.922 nan 8.310 nan 0.000 0.459 233 D N 0.817 121.196 120.400 -0.034 0.000 2.355 233 D HA 0.156 4.796 4.640 -0.000 0.000 0.218 233 D C 1.450 177.725 176.300 -0.042 0.000 1.004 233 D CA 0.770 54.752 54.000 -0.032 0.000 0.880 233 D CB -0.792 39.993 40.800 -0.025 0.000 0.911 233 D HN 0.703 nan 8.370 nan 0.000 0.528 234 G N 1.034 109.796 108.800 -0.063 0.000 2.143 234 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 234 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 234 G C 0.872 175.720 174.900 -0.087 0.000 0.991 234 G CA 0.481 45.528 45.100 -0.088 0.000 0.689 234 G HN 0.471 nan 8.290 nan 0.000 0.522 235 K N -0.670 119.688 120.400 -0.069 0.000 2.358 235 K HA 0.194 4.514 4.320 -0.000 0.000 0.197 235 K C 0.842 177.407 176.600 -0.059 0.000 1.025 235 K CA 0.331 56.587 56.287 -0.052 0.000 1.104 235 K CB 0.523 33.005 32.500 -0.030 0.000 0.855 235 K HN 0.532 nan 8.250 nan 0.000 0.531 236 Q N 0.556 120.304 119.800 -0.086 0.000 2.379 236 Q HA 0.427 4.766 4.340 -0.000 0.000 0.278 236 Q C -1.100 174.816 176.000 -0.140 0.000 1.068 236 Q CA -0.609 55.143 55.803 -0.085 0.000 0.816 236 Q CB 2.793 31.499 28.738 -0.054 0.000 1.387 236 Q HN 0.040 nan 8.270 nan 0.000 0.413 237 I N 2.581 123.076 120.570 -0.124 0.000 2.331 237 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 237 I C -0.455 175.614 176.117 -0.080 0.000 0.998 237 I CA -0.669 60.557 61.300 -0.123 0.000 1.267 237 I CB 0.810 38.791 38.000 -0.032 0.000 1.386 237 I HN 0.351 nan 8.210 nan 0.000 0.476 238 I N 7.661 128.192 120.570 -0.065 0.000 2.312 238 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 238 I C 0.062 176.142 176.117 -0.062 0.000 1.008 238 I CA -0.363 60.899 61.300 -0.064 0.000 1.226 238 I CB 0.915 38.891 38.000 -0.041 0.000 1.371 238 I HN 0.407 nan 8.210 nan 0.000 0.468 239 I N 5.581 126.073 120.570 -0.130 0.000 2.377 239 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 239 I C 0.170 176.149 176.117 -0.230 0.000 0.987 239 I CA -0.301 60.908 61.300 -0.153 0.000 1.185 239 I CB 1.867 39.748 38.000 -0.198 0.000 1.341 239 I HN 0.454 nan 8.210 nan 0.000 0.455 240 T N 5.493 119.943 114.554 -0.173 0.000 2.779 240 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 240 T C -0.310 174.287 174.700 -0.173 0.000 0.987 240 T CA -0.525 61.453 62.100 -0.203 0.000 0.966 240 T CB 1.540 70.332 68.868 -0.127 0.000 0.933 240 T HN 0.712 nan 8.240 nan 0.000 0.442 241 A N 2.557 125.241 122.820 -0.227 0.000 2.498 241 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 241 A C -0.315 177.258 177.584 -0.018 0.000 1.075 241 A CA -0.849 51.145 52.037 -0.072 0.000 0.714 241 A CB 1.548 20.515 19.000 -0.054 0.000 1.299 241 A HN 0.623 nan 8.150 nan 0.000 0.407 242 T N 2.163 116.775 114.554 0.096 0.000 2.770 242 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 242 T C -0.137 174.658 174.700 0.159 0.000 0.988 242 T CA -0.144 61.994 62.100 0.064 0.000 0.957 242 T CB 0.693 69.596 68.868 0.059 0.000 0.930 242 T HN 0.623 nan 8.240 nan 0.000 0.443 243 M N 5.278 124.947 119.600 0.115 0.000 2.200 243 M HA 0.354 4.834 4.480 -0.000 0.000 0.355 243 M C -0.066 176.283 176.300 0.083 0.000 1.283 243 M CA -0.262 55.104 55.300 0.110 0.000 1.124 243 M CB 0.189 32.794 32.600 0.008 0.000 1.625 243 M HN 0.444 nan 8.290 nan 0.000 0.463 244 M N 0.000 119.644 119.600 0.074 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.324 55.300 0.040 0.000 0.988 244 M CB 0.000 32.613 32.600 0.021 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411