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 3nr1_1_B DATA FIRST_RESID 2 DATA SEQUENCE GSEAAQLLEA ADFAARKHRQ QRRKDPEGTP YINHPIGVAR ILTHEAGITD DATA SEQUENCE IVVLQAALLH DTVEDTDTTL DEVELHFGAQ VRRLVEEVTD DKTLPKLERK DATA SEQUENCE RLQVEQAPHS SPGAKLVKLA DKLYNLRDLN RCTPEGWSEH RVQEYFEWAA DATA SEQUENCE QVVKGLQGTN RQLEEALKHL FKQRGLTI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.893 3.960 -0.112 0.000 0.244 2 G C 0.000 174.906 174.900 0.010 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 S N 0.064 115.774 115.700 0.016 0.000 2.648 3 S HA 0.598 5.001 4.470 -0.112 0.000 0.305 3 S C 0.747 175.363 174.600 0.027 0.000 1.094 3 S CA 0.595 58.806 58.200 0.019 0.000 0.983 3 S CB 2.854 66.064 63.200 0.017 0.000 1.101 3 S HN 0.440 nan 8.310 nan 0.000 0.514 4 E N 0.847 121.062 120.200 0.026 0.000 2.118 4 E HA -0.172 4.111 4.350 -0.112 0.000 0.195 4 E C 2.052 178.674 176.600 0.036 0.000 0.992 4 E CA 1.378 57.796 56.400 0.030 0.000 0.804 4 E CB -0.484 29.231 29.700 0.024 0.000 0.741 4 E HN 0.799 nan 8.360 nan 0.000 0.458 5 A N 1.179 124.019 122.820 0.033 0.000 1.858 5 A HA -0.114 4.139 4.320 -0.112 0.000 0.216 5 A C 2.420 180.032 177.584 0.045 0.000 1.190 5 A CA 1.897 53.956 52.037 0.036 0.000 0.617 5 A CB -0.900 18.118 19.000 0.030 0.000 0.827 5 A HN 0.410 nan 8.150 nan 0.000 0.443 6 A N -0.868 121.977 122.820 0.042 0.000 1.933 6 A HA -0.219 4.034 4.320 -0.112 0.000 0.218 6 A C 2.124 179.751 177.584 0.071 0.000 1.175 6 A CA 1.733 53.799 52.037 0.049 0.000 0.628 6 A CB -0.583 18.437 19.000 0.034 0.000 0.814 6 A HN 0.668 nan 8.150 nan 0.000 0.444 7 Q N -0.614 119.229 119.800 0.072 0.000 2.084 7 Q HA -0.061 4.212 4.340 -0.112 0.000 0.202 7 Q C 2.085 178.163 176.000 0.131 0.000 0.978 7 Q CA 1.314 57.181 55.803 0.107 0.000 0.844 7 Q CB -0.257 28.533 28.738 0.087 0.000 0.898 7 Q HN 0.670 nan 8.270 nan 0.000 0.426 8 L N 0.147 121.422 121.223 0.088 0.000 2.056 8 L HA -0.171 4.102 4.340 -0.112 0.000 0.207 8 L C 2.228 179.155 176.870 0.096 0.000 1.078 8 L CA 0.847 55.732 54.840 0.075 0.000 0.749 8 L CB -0.253 41.836 42.059 0.049 0.000 0.901 8 L HN 0.285 nan 8.230 nan 0.000 0.433 9 L N -0.448 120.832 121.223 0.096 0.000 2.141 9 L HA -0.207 4.065 4.340 -0.112 0.000 0.209 9 L C 2.557 179.519 176.870 0.153 0.000 1.094 9 L CA 0.800 55.702 54.840 0.104 0.000 0.763 9 L CB -0.354 41.754 42.059 0.081 0.000 0.908 9 L HN 0.265 nan 8.230 nan 0.000 0.437 10 E N 0.710 121.024 120.200 0.190 0.000 2.077 10 E HA -0.197 4.086 4.350 -0.112 0.000 0.193 10 E C 2.108 178.979 176.600 0.451 0.000 0.989 10 E CA 1.656 58.220 56.400 0.273 0.000 0.800 10 E CB -0.087 29.747 29.700 0.224 0.000 0.746 10 E HN 0.350 nan 8.360 nan 0.000 0.452 11 A N 0.843 123.914 122.820 0.419 0.000 1.873 11 A HA 0.048 4.301 4.320 -0.112 0.000 0.215 11 A C 2.468 180.167 177.584 0.192 0.000 1.186 11 A CA 2.021 54.177 52.037 0.199 0.000 0.616 11 A CB -1.083 17.832 19.000 -0.140 0.000 0.823 11 A HN 0.383 nan 8.150 nan 0.000 0.442 12 A N 0.125 123.035 122.820 0.150 0.000 1.883 12 A HA -0.253 4.000 4.320 -0.112 0.000 0.217 12 A C 1.845 179.527 177.584 0.162 0.000 1.186 12 A CA 2.348 54.461 52.037 0.126 0.000 0.624 12 A CB -0.851 18.202 19.000 0.088 0.000 0.822 12 A HN 0.588 nan 8.150 nan 0.000 0.444 13 D N -1.700 118.811 120.400 0.184 0.000 2.097 13 D HA -0.177 4.396 4.640 -0.112 0.000 0.195 13 D C 1.687 178.107 176.300 0.200 0.000 0.989 13 D CA 1.514 55.614 54.000 0.168 0.000 0.827 13 D CB -0.261 40.636 40.800 0.162 0.000 0.966 13 D HN 0.360 nan 8.370 nan 0.000 0.456 14 F N 0.945 120.977 119.950 0.137 0.000 2.095 14 F HA -0.171 4.287 4.527 -0.114 0.000 0.298 14 F C 2.160 177.993 175.800 0.054 0.000 1.104 14 F CA 1.980 60.052 58.000 0.120 0.000 1.232 14 F CB -0.594 38.578 39.000 0.287 0.000 0.987 14 F HN 0.049 nan 8.300 nan 0.000 0.475 15 A N 0.169 123.196 122.820 0.345 0.000 1.902 15 A HA -0.040 4.213 4.320 -0.112 0.000 0.217 15 A C 2.381 180.070 177.584 0.174 0.000 1.181 15 A CA 1.683 53.863 52.037 0.238 0.000 0.623 15 A CB -1.554 17.619 19.000 0.289 0.000 0.818 15 A HN 0.518 nan 8.150 nan 0.000 0.443 16 A N -0.061 122.847 122.820 0.146 0.000 1.902 16 A HA -0.175 4.077 4.320 -0.112 0.000 0.217 16 A C 2.248 179.861 177.584 0.048 0.000 1.181 16 A CA 1.644 53.751 52.037 0.116 0.000 0.623 16 A CB -0.433 18.620 19.000 0.089 0.000 0.818 16 A HN 0.563 nan 8.150 nan 0.000 0.443 17 R N -0.496 119.988 120.500 -0.027 0.000 2.075 17 R HA -0.051 4.222 4.340 -0.112 0.000 0.232 17 R C 2.062 178.265 176.300 -0.163 0.000 1.126 17 R CA 1.310 57.352 56.100 -0.097 0.000 0.963 17 R CB -0.193 30.021 30.300 -0.144 0.000 0.858 17 R HN 0.257 nan 8.270 nan 0.000 0.435 18 K N 0.035 120.267 120.400 -0.280 0.000 2.097 18 K HA -0.087 4.166 4.320 -0.112 0.000 0.206 18 K C 1.559 177.982 176.600 -0.296 0.000 1.049 18 K CA 1.302 57.371 56.287 -0.363 0.000 0.933 18 K CB -0.146 32.044 32.500 -0.517 0.000 0.717 18 K HN 0.409 nan 8.250 nan 0.000 0.442 19 H N 0.682 119.724 119.070 -0.046 0.000 2.529 19 H HA 0.101 4.593 4.556 -0.106 0.000 0.277 19 H C 1.748 177.079 175.328 0.005 0.000 1.004 19 H CA 0.146 56.186 56.048 -0.013 0.000 1.167 19 H CB 0.241 30.062 29.762 0.099 0.000 1.445 19 H HN 0.264 nan 8.280 nan 0.000 0.554 20 R N 0.870 121.414 120.500 0.074 0.000 2.154 20 R HA -0.177 4.096 4.340 -0.112 0.000 0.248 20 R C 1.065 177.391 176.300 0.044 0.000 1.155 20 R CA 1.604 57.734 56.100 0.050 0.000 0.979 20 R CB -0.308 29.996 30.300 0.007 0.000 0.869 20 R HN 0.314 nan 8.270 nan 0.000 0.452 21 Q N 0.150 119.966 119.800 0.027 0.000 2.319 21 Q HA 0.102 4.375 4.340 -0.112 0.000 0.202 21 Q C 0.138 176.154 176.000 0.026 0.000 0.896 21 Q CA -0.085 55.728 55.803 0.017 0.000 0.942 21 Q CB 0.663 29.397 28.738 -0.006 0.000 1.083 21 Q HN 0.412 nan 8.270 nan 0.000 0.510 22 Q N 0.874 120.704 119.800 0.050 0.000 2.230 22 Q HA 0.243 4.516 4.340 -0.112 0.000 0.248 22 Q C -0.712 175.358 176.000 0.116 0.000 0.915 22 Q CA -0.269 55.555 55.803 0.035 0.000 0.900 22 Q CB 0.857 29.562 28.738 -0.055 0.000 1.229 22 Q HN -0.046 nan 8.270 nan 0.000 0.439 23 R N 2.089 122.656 120.500 0.113 0.000 2.771 23 R HA 0.487 4.759 4.340 -0.112 0.000 0.274 23 R C -0.596 175.813 176.300 0.181 0.000 0.987 23 R CA -0.964 55.218 56.100 0.136 0.000 0.908 23 R CB 1.225 31.565 30.300 0.066 0.000 1.213 23 R HN 0.638 nan 8.270 nan 0.000 0.468 24 R N 1.150 121.723 120.500 0.121 0.000 2.738 24 R HA 0.151 4.424 4.340 -0.112 0.000 0.275 24 R C 0.698 177.002 176.300 0.006 0.000 1.121 24 R CA -0.098 56.034 56.100 0.054 0.000 1.207 24 R CB 0.441 30.708 30.300 -0.056 0.000 1.141 24 R HN 0.492 nan 8.270 nan 0.000 0.571 25 K N 1.190 121.555 120.400 -0.058 0.000 2.437 25 K HA 0.004 4.257 4.320 -0.112 0.000 0.198 25 K C 0.083 176.603 176.600 -0.133 0.000 1.024 25 K CA -0.005 56.226 56.287 -0.094 0.000 1.148 25 K CB 0.085 32.491 32.500 -0.157 0.000 0.860 25 K HN 0.542 nan 8.250 nan 0.000 0.515 26 D N -0.095 120.239 120.400 -0.111 0.000 2.358 26 D HA 0.033 4.606 4.640 -0.112 0.000 0.244 26 D C -1.957 174.306 176.300 -0.061 0.000 1.163 26 D CA -1.778 52.159 54.000 -0.105 0.000 0.945 26 D CB 0.858 41.604 40.800 -0.090 0.000 1.152 26 D HN -0.268 nan 8.370 nan 0.000 0.451 27 P HA -0.173 nan 4.420 nan 0.000 0.215 27 P C 0.941 178.231 177.300 -0.018 0.000 1.163 27 P CA 1.583 64.666 63.100 -0.027 0.000 0.894 27 P CB 0.113 31.799 31.700 -0.024 0.000 0.791 28 E N -1.510 118.678 120.200 -0.020 0.000 2.418 28 E HA 0.067 4.349 4.350 -0.112 0.000 0.197 28 E C 0.835 177.431 176.600 -0.007 0.000 1.026 28 E CA 0.437 56.830 56.400 -0.012 0.000 0.862 28 E CB -0.572 29.120 29.700 -0.013 0.000 0.799 28 E HN 0.179 nan 8.360 nan 0.000 0.518 29 G N 2.568 111.362 108.800 -0.010 0.000 2.351 29 G HA2 -0.266 3.627 3.960 -0.112 0.000 0.297 29 G HA3 -0.266 3.627 3.960 -0.112 0.000 0.297 29 G C 0.056 174.961 174.900 0.008 0.000 1.054 29 G CA 0.334 45.435 45.100 0.001 0.000 1.123 29 G HN 0.133 nan 8.290 nan 0.000 0.512 30 T N 1.762 116.316 114.554 -0.000 0.000 2.940 30 T HA 0.351 4.634 4.350 -0.112 0.000 0.309 30 T C -1.605 173.108 174.700 0.020 0.000 1.056 30 T CA -0.157 61.945 62.100 0.004 0.000 1.137 30 T CB 0.917 69.781 68.868 -0.007 0.000 0.976 30 T HN 0.225 nan 8.240 nan 0.000 0.547 31 P HA -0.027 nan 4.420 nan 0.000 0.261 31 P C 0.056 177.387 177.300 0.051 0.000 1.173 31 P CA 0.144 63.276 63.100 0.054 0.000 0.760 31 P CB 0.238 31.963 31.700 0.043 0.000 0.783 32 Y N 4.571 124.851 120.300 -0.032 0.000 2.207 32 Y HA -0.219 4.271 4.550 -0.101 0.000 0.287 32 Y C 1.963 177.791 175.900 -0.121 0.000 1.156 32 Y CA 1.260 59.303 58.100 -0.095 0.000 1.182 32 Y CB -0.457 37.910 38.460 -0.154 0.000 0.979 32 Y HN 0.260 nan 8.280 nan 0.000 0.521 33 I N 1.131 121.726 120.570 0.042 0.000 2.381 33 I HA -0.380 3.723 4.170 -0.112 0.000 0.255 33 I C 1.780 177.851 176.117 -0.077 0.000 1.140 33 I CA 1.707 63.015 61.300 0.013 0.000 1.404 33 I CB -0.814 37.241 38.000 0.093 0.000 1.075 33 I HN 0.337 nan 8.210 nan 0.000 0.433 34 N N -0.909 117.740 118.700 -0.086 0.000 2.223 34 N HA -0.273 4.400 4.740 -0.112 0.000 0.185 34 N C 1.830 177.236 175.510 -0.173 0.000 1.016 34 N CA 1.175 54.180 53.050 -0.075 0.000 0.863 34 N CB -0.292 38.186 38.487 -0.015 0.000 0.983 34 N HN 0.551 nan 8.380 nan 0.000 0.429 35 H N 1.645 120.437 119.070 -0.464 0.000 2.276 35 H HA -0.003 4.475 4.556 -0.130 0.000 0.301 35 H C -0.888 174.068 175.328 -0.619 0.000 1.073 35 H CA 1.496 57.064 56.048 -0.800 0.000 1.311 35 H CB -0.954 28.241 29.762 -0.944 0.000 1.379 35 H HN 0.078 nan 8.280 nan 0.000 0.494 36 P HA -0.116 nan 4.420 nan 0.000 0.216 36 P C 1.520 178.662 177.300 -0.263 0.000 1.150 36 P CA 1.595 64.545 63.100 -0.251 0.000 0.837 36 P CB -0.025 31.687 31.700 0.020 0.000 0.786 37 I N -0.978 119.471 120.570 -0.201 0.000 2.226 37 I HA -0.163 3.940 4.170 -0.112 0.000 0.245 37 I C 2.426 178.433 176.117 -0.183 0.000 1.100 37 I CA 1.765 62.981 61.300 -0.140 0.000 1.374 37 I CB -1.083 36.870 38.000 -0.077 0.000 1.057 37 I HN 0.021 nan 8.210 nan 0.000 0.413 38 G N 0.219 108.874 108.800 -0.241 0.000 2.422 38 G HA2 -0.136 3.757 3.960 -0.112 0.000 0.218 38 G HA3 -0.136 3.757 3.960 -0.112 0.000 0.218 38 G C 1.697 176.484 174.900 -0.187 0.000 1.140 38 G CA 0.574 45.601 45.100 -0.121 0.000 0.775 38 G HN 0.226 nan 8.290 nan 0.000 0.545 39 V N 1.466 121.107 119.914 -0.456 0.000 2.307 39 V HA -0.093 3.960 4.120 -0.112 0.000 0.245 39 V C 3.309 179.249 176.094 -0.256 0.000 1.045 39 V CA 1.964 64.022 62.300 -0.403 0.000 1.024 39 V CB -0.786 30.621 31.823 -0.694 0.000 0.651 39 V HN 0.445 nan 8.190 nan 0.000 0.449 40 A N 0.135 122.812 122.820 -0.238 0.000 1.933 40 A HA -0.265 3.988 4.320 -0.112 0.000 0.218 40 A C 2.392 179.891 177.584 -0.142 0.000 1.175 40 A CA 2.085 54.026 52.037 -0.159 0.000 0.628 40 A CB -0.594 18.333 19.000 -0.123 0.000 0.814 40 A HN 0.505 nan 8.150 nan 0.000 0.444 41 R N -0.273 120.116 120.500 -0.185 0.000 2.120 41 R HA -0.043 4.230 4.340 -0.112 0.000 0.234 41 R C 1.814 177.961 176.300 -0.256 0.000 1.123 41 R CA 1.447 57.366 56.100 -0.301 0.000 0.975 41 R CB -0.378 29.703 30.300 -0.366 0.000 0.866 41 R HN 0.553 nan 8.270 nan 0.000 0.446 42 I N 0.713 121.200 120.570 -0.138 0.000 2.226 42 I HA -0.307 3.795 4.170 -0.112 0.000 0.245 42 I C 2.109 178.205 176.117 -0.034 0.000 1.100 42 I CA 1.170 62.432 61.300 -0.065 0.000 1.374 42 I CB -0.173 37.805 38.000 -0.037 0.000 1.057 42 I HN 0.258 nan 8.210 nan 0.000 0.413 43 L N 0.210 121.401 121.223 -0.053 0.000 2.017 43 L HA -0.226 4.046 4.340 -0.112 0.000 0.208 43 L C 2.841 179.720 176.870 0.014 0.000 1.073 43 L CA 2.155 56.978 54.840 -0.029 0.000 0.745 43 L CB -1.080 40.949 42.059 -0.051 0.000 0.894 43 L HN 0.444 nan 8.230 nan 0.000 0.432 44 T N -4.215 110.363 114.554 0.040 0.000 2.732 44 T HA -0.177 4.106 4.350 -0.112 0.000 0.261 44 T C 1.745 176.566 174.700 0.203 0.000 1.040 44 T CA 1.106 63.280 62.100 0.123 0.000 1.145 44 T CB -0.667 68.313 68.868 0.188 0.000 0.866 44 T HN 0.415 nan 8.240 nan 0.000 0.427 45 H N 1.151 120.211 119.070 -0.018 0.000 2.363 45 H HA 0.103 4.593 4.556 -0.110 0.000 0.301 45 H C 2.336 177.654 175.328 -0.018 0.000 1.074 45 H CA 1.355 57.394 56.048 -0.016 0.000 1.354 45 H CB 0.283 30.037 29.762 -0.014 0.000 1.397 45 H HN 0.550 nan 8.280 nan 0.000 0.516 46 E N 0.388 120.655 120.200 0.112 0.000 2.206 46 E HA 0.110 4.392 4.350 -0.112 0.000 0.195 46 E C 2.059 178.673 176.600 0.023 0.000 0.935 46 E CA 0.418 56.846 56.400 0.047 0.000 0.875 46 E CB 0.338 30.054 29.700 0.027 0.000 0.841 46 E HN 0.279 nan 8.360 nan 0.000 0.477 47 A N 0.771 123.603 122.820 0.020 0.000 2.218 47 A HA 0.262 4.514 4.320 -0.112 0.000 0.209 47 A C 1.688 179.277 177.584 0.009 0.000 1.168 47 A CA 0.752 52.793 52.037 0.007 0.000 0.804 47 A CB -0.359 18.640 19.000 -0.002 0.000 0.834 47 A HN 0.300 nan 8.150 nan 0.000 0.482 48 G N -0.184 108.627 108.800 0.019 0.000 2.249 48 G HA2 -0.204 3.689 3.960 -0.112 0.000 0.273 48 G HA3 -0.204 3.689 3.960 -0.112 0.000 0.273 48 G C -0.038 174.868 174.900 0.011 0.000 1.036 48 G CA 0.313 45.421 45.100 0.014 0.000 0.824 48 G HN 0.333 nan 8.290 nan 0.000 0.504 49 I N 1.065 121.642 120.570 0.013 0.000 2.395 49 I HA 0.362 4.464 4.170 -0.112 0.000 0.289 49 I C 1.542 177.666 176.117 0.011 0.000 1.023 49 I CA 0.739 62.042 61.300 0.006 0.000 1.350 49 I CB 0.960 38.958 38.000 -0.004 0.000 1.409 49 I HN 0.320 nan 8.210 nan 0.000 0.507 50 T N -0.757 113.801 114.554 0.007 0.000 3.043 50 T HA 0.083 4.366 4.350 -0.112 0.000 0.272 50 T C 0.459 175.163 174.700 0.007 0.000 0.990 50 T CA -0.328 61.777 62.100 0.010 0.000 0.897 50 T CB 0.090 68.963 68.868 0.008 0.000 1.111 50 T HN 0.468 nan 8.240 nan 0.000 0.529 51 D N 1.922 122.324 120.400 0.003 0.000 2.349 51 D HA 0.042 4.615 4.640 -0.112 0.000 0.266 51 D C 1.163 177.464 176.300 0.002 0.000 1.293 51 D CA -0.304 53.697 54.000 0.003 0.000 0.926 51 D CB 0.723 41.523 40.800 -0.001 0.000 1.090 51 D HN 0.176 nan 8.370 nan 0.000 0.502 52 I N 5.034 125.609 120.570 0.008 0.000 2.264 52 I HA -0.283 3.820 4.170 -0.112 0.000 0.248 52 I C 1.924 178.043 176.117 0.004 0.000 1.111 52 I CA 1.300 62.606 61.300 0.011 0.000 1.382 52 I CB 0.088 38.103 38.000 0.024 0.000 1.060 52 I HN 0.338 nan 8.210 nan 0.000 0.418 53 V N -0.187 119.730 119.914 0.005 0.000 2.343 53 V HA -0.269 3.783 4.120 -0.112 0.000 0.247 53 V C 2.514 178.593 176.094 -0.024 0.000 1.051 53 V CA 1.875 64.174 62.300 -0.002 0.000 1.036 53 V CB -0.692 31.135 31.823 0.006 0.000 0.654 53 V HN 0.353 nan 8.190 nan 0.000 0.451 54 V N -0.147 119.755 119.914 -0.021 0.000 2.358 54 V HA -0.222 3.831 4.120 -0.112 0.000 0.246 54 V C 2.276 178.342 176.094 -0.047 0.000 1.047 54 V CA 1.820 64.102 62.300 -0.031 0.000 1.035 54 V CB -0.571 31.238 31.823 -0.024 0.000 0.658 54 V HN 0.443 nan 8.190 nan 0.000 0.452 55 L N -0.546 120.652 121.223 -0.041 0.000 2.093 55 L HA -0.217 4.056 4.340 -0.112 0.000 0.208 55 L C 2.676 179.503 176.870 -0.072 0.000 1.085 55 L CA 1.579 56.389 54.840 -0.051 0.000 0.755 55 L CB -0.706 41.336 42.059 -0.028 0.000 0.904 55 L HN 0.362 nan 8.230 nan 0.000 0.435 56 Q N 0.019 119.769 119.800 -0.083 0.000 2.084 56 Q HA -0.177 4.096 4.340 -0.112 0.000 0.202 56 Q C 2.503 178.379 176.000 -0.207 0.000 0.978 56 Q CA 1.565 57.268 55.803 -0.168 0.000 0.844 56 Q CB -0.280 28.340 28.738 -0.197 0.000 0.898 56 Q HN 0.559 nan 8.270 nan 0.000 0.426 57 A N 1.181 123.915 122.820 -0.142 0.000 1.940 57 A HA -0.166 4.086 4.320 -0.112 0.000 0.219 57 A C 2.292 179.853 177.584 -0.039 0.000 1.176 57 A CA 1.657 53.635 52.037 -0.099 0.000 0.631 57 A CB -0.763 18.205 19.000 -0.054 0.000 0.814 57 A HN 0.409 nan 8.150 nan 0.000 0.446 58 A N -0.249 122.532 122.820 -0.065 0.000 1.902 58 A HA -0.035 4.218 4.320 -0.112 0.000 0.217 58 A C 2.133 179.721 177.584 0.006 0.000 1.181 58 A CA 1.477 53.453 52.037 -0.101 0.000 0.623 58 A CB -0.602 18.300 19.000 -0.162 0.000 0.818 58 A HN 0.474 nan 8.150 nan 0.000 0.443 59 L N -1.022 120.188 121.223 -0.021 0.000 2.201 59 L HA -0.085 4.188 4.340 -0.112 0.000 0.212 59 L C 1.705 178.635 176.870 0.099 0.000 1.105 59 L CA 0.807 55.662 54.840 0.025 0.000 0.775 59 L CB -0.281 41.763 42.059 -0.025 0.000 0.913 59 L HN 0.344 nan 8.230 nan 0.000 0.440 60 L N -0.926 120.314 121.223 0.029 0.000 2.667 60 L HA 0.033 4.305 4.340 -0.112 0.000 0.232 60 L C 2.281 179.203 176.870 0.086 0.000 1.138 60 L CA -0.224 54.633 54.840 0.029 0.000 0.921 60 L CB -0.487 41.457 42.059 -0.192 0.000 1.180 60 L HN 0.315 nan 8.230 nan 0.000 0.487 61 H N -0.554 118.533 119.070 0.028 0.000 2.492 61 H HA -0.175 4.314 4.556 -0.112 0.000 0.296 61 H C 0.340 175.747 175.328 0.132 0.000 1.095 61 H CA 1.538 57.620 56.048 0.056 0.000 1.281 61 H CB -0.036 29.742 29.762 0.026 0.000 1.374 61 H HN 0.328 nan 8.280 nan 0.000 0.545 62 D N 0.475 120.677 120.400 -0.331 0.000 2.433 62 D HA 0.012 4.584 4.640 -0.112 0.000 0.211 62 D C 1.911 178.263 176.300 0.087 0.000 1.114 62 D CA 0.845 54.774 54.000 -0.117 0.000 0.837 62 D CB 0.424 41.146 40.800 -0.130 0.000 0.984 62 D HN 0.610 nan 8.370 nan 0.000 0.505 63 T N -1.454 113.142 114.554 0.070 0.000 2.643 63 T HA -0.131 4.152 4.350 -0.112 0.000 0.264 63 T C 2.129 176.816 174.700 -0.022 0.000 1.045 63 T CA 1.044 63.119 62.100 -0.041 0.000 1.155 63 T CB -0.756 68.160 68.868 0.080 0.000 0.863 63 T HN -0.067 nan 8.240 nan 0.000 0.420 64 V N 2.022 121.952 119.914 0.027 0.000 2.490 64 V HA -0.113 3.939 4.120 -0.112 0.000 0.250 64 V C 2.758 178.858 176.094 0.010 0.000 1.061 64 V CA 2.052 64.367 62.300 0.025 0.000 1.064 64 V CB -0.877 30.970 31.823 0.040 0.000 0.670 64 V HN 0.612 nan 8.190 nan 0.000 0.461 65 E N 0.166 120.375 120.200 0.016 0.000 2.028 65 E HA -0.218 4.065 4.350 -0.112 0.000 0.191 65 E C 1.285 177.879 176.600 -0.009 0.000 0.988 65 E CA 1.575 57.984 56.400 0.015 0.000 0.799 65 E CB 0.075 29.795 29.700 0.034 0.000 0.755 65 E HN 0.606 nan 8.360 nan 0.000 0.447 66 D N -0.303 120.080 120.400 -0.028 0.000 2.433 66 D HA 0.040 4.613 4.640 -0.112 0.000 0.211 66 D C 0.336 176.583 176.300 -0.090 0.000 1.114 66 D CA 0.402 54.362 54.000 -0.066 0.000 0.837 66 D CB 1.042 41.767 40.800 -0.126 0.000 0.984 66 D HN 0.200 nan 8.370 nan 0.000 0.505 67 T N -2.482 112.009 114.554 -0.106 0.000 2.864 67 T HA 0.214 4.497 4.350 -0.112 0.000 0.289 67 T C -0.428 174.212 174.700 -0.100 0.000 1.082 67 T CA -0.762 61.255 62.100 -0.140 0.000 1.009 67 T CB 2.509 71.217 68.868 -0.266 0.000 1.234 67 T HN -0.319 nan 8.240 nan 0.000 0.526 68 D N 1.465 121.801 120.400 -0.106 0.000 2.600 68 D HA 0.247 4.820 4.640 -0.112 0.000 0.226 68 D C -0.690 175.567 176.300 -0.073 0.000 1.119 68 D CA 0.193 54.147 54.000 -0.077 0.000 1.051 68 D CB -0.674 40.080 40.800 -0.077 0.000 1.106 68 D HN 0.552 nan 8.370 nan 0.000 0.491 69 T N 0.881 115.415 114.554 -0.035 0.000 2.916 69 T HA 0.365 4.648 4.350 -0.112 0.000 0.298 69 T C 0.081 174.811 174.700 0.050 0.000 1.031 69 T CA -0.805 61.311 62.100 0.028 0.000 0.993 69 T CB 1.854 70.770 68.868 0.080 0.000 1.045 69 T HN 0.232 nan 8.240 nan 0.000 0.454 70 T N 0.503 115.100 114.554 0.072 0.000 2.945 70 T HA 0.584 4.867 4.350 -0.112 0.000 0.286 70 T C 1.505 176.249 174.700 0.073 0.000 1.025 70 T CA -1.028 61.108 62.100 0.059 0.000 1.039 70 T CB 0.796 69.693 68.868 0.049 0.000 1.068 70 T HN 0.390 nan 8.240 nan 0.000 0.497 71 L N 0.358 121.614 121.223 0.055 0.000 2.083 71 L HA -0.051 4.222 4.340 -0.112 0.000 0.209 71 L C 2.542 179.448 176.870 0.060 0.000 1.083 71 L CA 1.824 56.696 54.840 0.054 0.000 0.752 71 L CB -0.598 41.486 42.059 0.041 0.000 0.899 71 L HN 0.834 nan 8.230 nan 0.000 0.433 72 D N -0.014 120.421 120.400 0.058 0.000 2.144 72 D HA -0.260 4.313 4.640 -0.112 0.000 0.199 72 D C 2.117 178.468 176.300 0.084 0.000 0.984 72 D CA 1.229 55.265 54.000 0.060 0.000 0.834 72 D CB 0.145 40.976 40.800 0.051 0.000 0.955 72 D HN 0.292 nan 8.370 nan 0.000 0.465 73 E N -0.542 119.719 120.200 0.102 0.000 2.077 73 E HA -0.156 4.127 4.350 -0.112 0.000 0.193 73 E C 2.055 178.726 176.600 0.119 0.000 0.989 73 E CA 0.997 57.481 56.400 0.140 0.000 0.800 73 E CB 0.090 29.888 29.700 0.162 0.000 0.746 73 E HN 0.164 nan 8.360 nan 0.000 0.452 74 V N 1.229 121.201 119.914 0.096 0.000 2.295 74 V HA -0.248 3.804 4.120 -0.112 0.000 0.246 74 V C 2.400 178.584 176.094 0.149 0.000 1.049 74 V CA 2.250 64.598 62.300 0.081 0.000 1.024 74 V CB -0.567 31.286 31.823 0.050 0.000 0.648 74 V HN 0.366 nan 8.190 nan 0.000 0.447 75 E N -0.192 120.067 120.200 0.099 0.000 2.110 75 E HA -0.256 4.026 4.350 -0.112 0.000 0.193 75 E C 2.161 178.793 176.600 0.054 0.000 0.988 75 E CA 1.362 57.809 56.400 0.079 0.000 0.804 75 E CB -0.114 29.619 29.700 0.054 0.000 0.745 75 E HN 0.458 nan 8.360 nan 0.000 0.458 76 L N 0.471 121.736 121.223 0.070 0.000 2.012 76 L HA -0.196 4.077 4.340 -0.112 0.000 0.210 76 L C 1.826 178.656 176.870 -0.066 0.000 1.073 76 L CA 2.112 56.978 54.840 0.044 0.000 0.748 76 L CB -0.524 41.617 42.059 0.137 0.000 0.891 76 L HN 0.170 nan 8.230 nan 0.000 0.431 77 H N -2.054 116.838 119.070 -0.297 0.000 2.448 77 H HA 0.144 4.633 4.556 -0.112 0.000 0.292 77 H C 0.939 175.698 175.328 -0.947 0.000 1.035 77 H CA 1.675 57.309 56.048 -0.691 0.000 1.349 77 H CB 0.045 29.167 29.762 -1.068 0.000 1.425 77 H HN 0.425 nan 8.280 nan 0.000 0.539 78 F N -1.117 118.819 119.950 -0.023 0.000 2.746 78 F HA 0.430 4.892 4.527 -0.108 0.000 0.320 78 F C 1.162 176.940 175.800 -0.036 0.000 1.097 78 F CA 0.314 58.284 58.000 -0.050 0.000 1.195 78 F CB 0.883 39.825 39.000 -0.097 0.000 1.056 78 F HN 0.224 nan 8.300 nan 0.000 0.562 79 G N 0.927 109.781 108.800 0.090 0.000 2.707 79 G HA2 0.071 3.964 3.960 -0.112 0.000 0.686 79 G HA3 0.071 3.964 3.960 -0.112 0.000 0.686 79 G C 0.665 175.603 174.900 0.064 0.000 1.315 79 G CA -0.497 44.638 45.100 0.058 0.000 0.832 79 G HN 0.421 nan 8.290 nan 0.000 0.573 80 A N -0.436 122.409 122.820 0.041 0.000 1.930 80 A HA 0.034 4.287 4.320 -0.112 0.000 0.217 80 A C 2.345 179.948 177.584 0.033 0.000 1.175 80 A CA 2.543 54.601 52.037 0.035 0.000 0.627 80 A CB -0.440 18.575 19.000 0.025 0.000 0.815 80 A HN 0.912 nan 8.150 nan 0.000 0.443 81 Q N -0.335 119.485 119.800 0.032 0.000 2.030 81 Q HA -0.116 4.157 4.340 -0.112 0.000 0.204 81 Q C 2.104 178.118 176.000 0.023 0.000 0.986 81 Q CA 1.916 57.734 55.803 0.026 0.000 0.843 81 Q CB -0.737 28.016 28.738 0.024 0.000 0.904 81 Q HN 0.422 nan 8.270 nan 0.000 0.420 82 V N 0.821 120.754 119.914 0.033 0.000 2.343 82 V HA -0.235 3.817 4.120 -0.112 0.000 0.247 82 V C 2.374 178.469 176.094 0.003 0.000 1.051 82 V CA 1.813 64.117 62.300 0.007 0.000 1.036 82 V CB -0.586 31.247 31.823 0.017 0.000 0.654 82 V HN 0.360 nan 8.190 nan 0.000 0.451 83 R N 0.589 121.108 120.500 0.032 0.000 2.091 83 R HA -0.171 4.101 4.340 -0.112 0.000 0.238 83 R C 2.409 178.723 176.300 0.023 0.000 1.136 83 R CA 1.798 57.916 56.100 0.030 0.000 0.959 83 R CB -0.377 29.951 30.300 0.045 0.000 0.856 83 R HN 0.449 nan 8.270 nan 0.000 0.437 84 R N 0.111 120.625 120.500 0.023 0.000 2.073 84 R HA -0.058 4.215 4.340 -0.112 0.000 0.234 84 R C 2.526 178.838 176.300 0.021 0.000 1.134 84 R CA 1.636 57.750 56.100 0.022 0.000 0.952 84 R CB -0.368 29.945 30.300 0.021 0.000 0.850 84 R HN 0.232 nan 8.270 nan 0.000 0.433 85 L N 0.095 121.327 121.223 0.014 0.000 2.046 85 L HA -0.171 4.102 4.340 -0.112 0.000 0.208 85 L C 2.362 179.245 176.870 0.022 0.000 1.077 85 L CA 1.012 55.860 54.840 0.014 0.000 0.747 85 L CB -0.478 41.581 42.059 -0.000 0.000 0.896 85 L HN 0.078 nan 8.230 nan 0.000 0.432 86 V N -0.081 119.842 119.914 0.014 0.000 2.343 86 V HA -0.285 3.768 4.120 -0.112 0.000 0.247 86 V C 2.409 178.528 176.094 0.042 0.000 1.051 86 V CA 1.738 64.054 62.300 0.026 0.000 1.036 86 V CB -0.449 31.376 31.823 0.003 0.000 0.654 86 V HN 0.457 nan 8.190 nan 0.000 0.451 87 E N -0.130 120.092 120.200 0.036 0.000 2.058 87 E HA -0.264 4.018 4.350 -0.112 0.000 0.194 87 E C 2.225 178.853 176.600 0.048 0.000 0.997 87 E CA 1.602 58.026 56.400 0.040 0.000 0.801 87 E CB -0.164 29.556 29.700 0.034 0.000 0.746 87 E HN 0.690 nan 8.360 nan 0.000 0.450 88 E N 0.121 120.349 120.200 0.046 0.000 2.265 88 E HA -0.133 4.150 4.350 -0.112 0.000 0.196 88 E C 1.668 178.308 176.600 0.067 0.000 0.996 88 E CA 1.196 57.627 56.400 0.052 0.000 0.832 88 E CB 0.157 29.884 29.700 0.044 0.000 0.756 88 E HN 0.222 nan 8.360 nan 0.000 0.491 89 V N -1.842 118.118 119.914 0.076 0.000 3.271 89 V HA 0.202 4.255 4.120 -0.112 0.000 0.327 89 V C 0.251 176.417 176.094 0.121 0.000 1.389 89 V CA -0.356 62.008 62.300 0.107 0.000 1.156 89 V CB 0.477 32.377 31.823 0.127 0.000 1.103 89 V HN -0.146 nan 8.190 nan 0.000 0.453 90 T N 2.213 116.823 114.554 0.093 0.000 2.756 90 T HA 0.395 4.678 4.350 -0.112 0.000 0.290 90 T C -0.420 174.331 174.700 0.084 0.000 0.985 90 T CA -0.130 62.021 62.100 0.084 0.000 0.955 90 T CB 1.023 69.928 68.868 0.061 0.000 0.930 90 T HN 0.378 nan 8.240 nan 0.000 0.451 91 D N 2.147 122.605 120.400 0.096 0.000 2.344 91 D HA 0.088 4.661 4.640 -0.112 0.000 0.244 91 D C 0.036 176.374 176.300 0.064 0.000 1.134 91 D CA -0.274 53.782 54.000 0.093 0.000 0.930 91 D CB 0.944 41.811 40.800 0.111 0.000 1.175 91 D HN 0.424 nan 8.370 nan 0.000 0.437 92 D N 1.175 121.608 120.400 0.055 0.000 2.393 92 D HA 0.008 4.581 4.640 -0.112 0.000 0.232 92 D C 0.549 176.867 176.300 0.029 0.000 1.192 92 D CA -0.322 53.700 54.000 0.038 0.000 0.882 92 D CB 0.497 41.317 40.800 0.034 0.000 1.038 92 D HN -0.011 nan 8.370 nan 0.000 0.499 93 K N 1.701 122.115 120.400 0.023 0.000 2.555 93 K HA -0.040 4.213 4.320 -0.112 0.000 0.193 93 K C 1.533 178.137 176.600 0.007 0.000 1.032 93 K CA 0.463 56.758 56.287 0.014 0.000 1.004 93 K CB -0.283 32.222 32.500 0.009 0.000 0.804 93 K HN 0.501 nan 8.250 nan 0.000 0.496 94 T N -2.084 112.475 114.554 0.008 0.000 3.100 94 T HA 0.152 4.435 4.350 -0.112 0.000 0.253 94 T C 0.940 175.641 174.700 0.002 0.000 1.118 94 T CA -0.102 62.000 62.100 0.004 0.000 1.058 94 T CB -0.013 68.858 68.868 0.005 0.000 0.953 94 T HN -0.057 nan 8.240 nan 0.000 0.515 95 L N 1.676 122.901 121.223 0.004 0.000 2.357 95 L HA 0.485 4.758 4.340 -0.112 0.000 0.273 95 L C -2.298 174.567 176.870 -0.009 0.000 1.080 95 L CA -2.843 51.998 54.840 0.001 0.000 0.803 95 L CB 1.016 43.080 42.059 0.008 0.000 1.174 95 L HN -0.085 nan 8.230 nan 0.000 0.443 96 P HA -0.006 nan 4.420 nan 0.000 0.268 96 P C 0.175 177.449 177.300 -0.042 0.000 1.208 96 P CA -0.148 62.935 63.100 -0.028 0.000 0.777 96 P CB 0.628 32.311 31.700 -0.028 0.000 0.875 97 K N 2.001 122.365 120.400 -0.060 0.000 2.044 97 K HA -0.219 4.033 4.320 -0.112 0.000 0.210 97 K C 1.704 178.224 176.600 -0.134 0.000 1.049 97 K CA 1.568 57.797 56.287 -0.097 0.000 0.927 97 K CB -0.643 31.791 32.500 -0.110 0.000 0.713 97 K HN 0.235 nan 8.250 nan 0.000 0.443 98 L N 1.694 122.848 121.223 -0.116 0.000 2.079 98 L HA -0.182 4.091 4.340 -0.112 0.000 0.210 98 L C 2.089 178.913 176.870 -0.075 0.000 1.081 98 L CA 1.988 56.758 54.840 -0.116 0.000 0.752 98 L CB -0.605 41.407 42.059 -0.079 0.000 0.896 98 L HN 0.269 nan 8.230 nan 0.000 0.433 99 E N -0.400 119.773 120.200 -0.044 0.000 2.106 99 E HA -0.164 4.118 4.350 -0.112 0.000 0.192 99 E C 2.344 178.948 176.600 0.007 0.000 0.984 99 E CA 1.156 57.550 56.400 -0.010 0.000 0.806 99 E CB -0.075 29.623 29.700 -0.004 0.000 0.750 99 E HN 0.419 nan 8.360 nan 0.000 0.458 100 R N 0.119 120.612 120.500 -0.013 0.000 2.096 100 R HA -0.078 4.195 4.340 -0.112 0.000 0.235 100 R C 2.310 178.647 176.300 0.061 0.000 1.127 100 R CA 1.551 57.663 56.100 0.020 0.000 0.968 100 R CB -0.147 30.149 30.300 -0.008 0.000 0.861 100 R HN 0.098 nan 8.270 nan 0.000 0.440 101 K N 0.242 120.604 120.400 -0.063 0.000 2.057 101 K HA -0.118 4.135 4.320 -0.112 0.000 0.206 101 K C 2.182 178.984 176.600 0.338 0.000 1.050 101 K CA 1.222 57.495 56.287 -0.023 0.000 0.935 101 K CB -0.073 32.048 32.500 -0.633 0.000 0.715 101 K HN 0.141 nan 8.250 nan 0.000 0.439 102 R N 0.586 121.173 120.500 0.145 0.000 2.081 102 R HA -0.061 4.211 4.340 -0.112 0.000 0.235 102 R C 2.306 178.694 176.300 0.146 0.000 1.131 102 R CA 0.891 57.077 56.100 0.143 0.000 0.960 102 R CB -0.294 30.050 30.300 0.073 0.000 0.856 102 R HN 0.100 nan 8.270 nan 0.000 0.436 103 L N 1.351 122.652 121.223 0.130 0.000 2.012 103 L HA -0.229 4.044 4.340 -0.112 0.000 0.210 103 L C 2.361 179.316 176.870 0.142 0.000 1.073 103 L CA 1.855 56.766 54.840 0.118 0.000 0.748 103 L CB -1.035 41.083 42.059 0.100 0.000 0.891 103 L HN 0.348 nan 8.230 nan 0.000 0.431 104 Q N -1.089 118.835 119.800 0.207 0.000 2.135 104 Q HA -0.186 4.087 4.340 -0.112 0.000 0.204 104 Q C 2.235 178.284 176.000 0.083 0.000 0.981 104 Q CA 1.459 57.372 55.803 0.182 0.000 0.856 104 Q CB -0.032 28.900 28.738 0.323 0.000 0.902 104 Q HN 0.367 nan 8.270 nan 0.000 0.425 105 V N 1.205 121.183 119.914 0.107 0.000 2.307 105 V HA -0.251 3.802 4.120 -0.112 0.000 0.245 105 V C 1.873 177.977 176.094 0.017 0.000 1.045 105 V CA 1.992 64.301 62.300 0.015 0.000 1.024 105 V CB -0.471 31.384 31.823 0.053 0.000 0.651 105 V HN 0.379 nan 8.190 nan 0.000 0.449 106 E N -0.442 119.795 120.200 0.062 0.000 2.106 106 E HA -0.209 4.074 4.350 -0.112 0.000 0.192 106 E C 2.288 178.956 176.600 0.113 0.000 0.984 106 E CA 0.944 57.390 56.400 0.077 0.000 0.806 106 E CB -0.158 29.599 29.700 0.096 0.000 0.750 106 E HN 0.535 nan 8.360 nan 0.000 0.458 107 Q N 0.232 120.098 119.800 0.110 0.000 2.245 107 Q HA -0.006 4.266 4.340 -0.112 0.000 0.201 107 Q C 2.210 178.249 176.000 0.064 0.000 0.955 107 Q CA 0.846 56.730 55.803 0.135 0.000 0.870 107 Q CB -0.112 28.691 28.738 0.108 0.000 0.945 107 Q HN 0.238 nan 8.270 nan 0.000 0.461 108 A N 2.701 125.521 122.820 -0.000 0.000 1.870 108 A HA -0.205 4.048 4.320 -0.112 0.000 0.219 108 A C -0.248 177.287 177.584 -0.081 0.000 1.224 108 A CA 2.195 54.205 52.037 -0.045 0.000 0.650 108 A CB -1.852 17.100 19.000 -0.081 0.000 0.836 108 A HN 0.317 nan 8.150 nan 0.000 0.454 109 P HA -0.166 nan 4.420 nan 0.000 0.220 109 P C 0.566 177.720 177.300 -0.244 0.000 1.148 109 P CA 1.423 64.374 63.100 -0.247 0.000 0.803 109 P CB -0.416 31.071 31.700 -0.355 0.000 0.782 110 H N -0.932 118.138 119.070 0.001 0.000 2.539 110 H HA 0.238 4.727 4.556 -0.111 0.000 0.267 110 H C 0.725 176.057 175.328 0.006 0.000 0.982 110 H CA 0.112 56.163 56.048 0.004 0.000 1.146 110 H CB -0.143 29.623 29.762 0.008 0.000 1.382 110 H HN 0.137 nan 8.280 nan 0.000 0.577 111 S N 1.128 116.876 115.700 0.079 0.000 2.593 111 S HA 0.154 4.557 4.470 -0.112 0.000 0.269 111 S C 0.805 175.427 174.600 0.037 0.000 1.334 111 S CA -0.560 57.673 58.200 0.055 0.000 1.015 111 S CB 1.305 64.523 63.200 0.031 0.000 0.912 111 S HN 0.477 nan 8.310 nan 0.000 0.541 112 S N 1.784 117.504 115.700 0.032 0.000 2.614 112 S HA 0.256 4.658 4.470 -0.112 0.000 0.265 112 S C -2.107 172.501 174.600 0.012 0.000 1.303 112 S CA -1.054 57.160 58.200 0.023 0.000 1.000 112 S CB 0.085 63.297 63.200 0.021 0.000 0.935 112 S HN 0.328 nan 8.310 nan 0.000 0.551 113 P HA -0.020 nan 4.420 nan 0.000 0.215 113 P C 1.756 179.055 177.300 -0.001 0.000 1.157 113 P CA 1.775 64.876 63.100 0.002 0.000 0.874 113 P CB -0.520 31.181 31.700 0.002 0.000 0.790 114 G N -0.038 108.763 108.800 0.000 0.000 2.446 114 G HA2 -0.275 3.618 3.960 -0.112 0.000 0.217 114 G HA3 -0.275 3.618 3.960 -0.112 0.000 0.217 114 G C 1.667 176.563 174.900 -0.006 0.000 1.168 114 G CA 1.033 46.130 45.100 -0.004 0.000 0.771 114 G HN 0.333 nan 8.290 nan 0.000 0.551 115 A N 0.679 123.501 122.820 0.003 0.000 1.933 115 A HA 0.008 4.261 4.320 -0.112 0.000 0.218 115 A C 2.299 179.884 177.584 0.001 0.000 1.175 115 A CA 1.917 53.959 52.037 0.008 0.000 0.628 115 A CB -0.322 18.691 19.000 0.022 0.000 0.814 115 A HN 0.391 nan 8.150 nan 0.000 0.444 116 K N -0.466 119.932 120.400 -0.003 0.000 2.148 116 K HA -0.000 4.253 4.320 -0.112 0.000 0.204 116 K C 1.800 178.389 176.600 -0.018 0.000 1.050 116 K CA 1.097 57.378 56.287 -0.011 0.000 0.942 116 K CB -0.322 32.171 32.500 -0.012 0.000 0.724 116 K HN 0.466 nan 8.250 nan 0.000 0.446 117 L N 0.426 121.637 121.223 -0.020 0.000 2.027 117 L HA -0.187 4.086 4.340 -0.112 0.000 0.206 117 L C 2.321 179.163 176.870 -0.046 0.000 1.074 117 L CA 0.946 55.769 54.840 -0.028 0.000 0.745 117 L CB -0.453 41.590 42.059 -0.026 0.000 0.898 117 L HN -0.031 nan 8.230 nan 0.000 0.433 118 V N -0.060 119.823 119.914 -0.051 0.000 2.343 118 V HA -0.300 3.753 4.120 -0.112 0.000 0.247 118 V C 2.444 178.488 176.094 -0.084 0.000 1.051 118 V CA 1.788 64.035 62.300 -0.088 0.000 1.036 118 V CB -0.599 31.183 31.823 -0.067 0.000 0.654 118 V HN 0.424 nan 8.190 nan 0.000 0.451 119 K N -0.186 120.193 120.400 -0.035 0.000 2.097 119 K HA -0.104 4.149 4.320 -0.112 0.000 0.206 119 K C 2.128 178.712 176.600 -0.027 0.000 1.049 119 K CA 1.296 57.574 56.287 -0.015 0.000 0.933 119 K CB -0.314 32.182 32.500 -0.007 0.000 0.717 119 K HN 0.355 nan 8.250 nan 0.000 0.442 120 L N 0.500 121.704 121.223 -0.031 0.000 2.017 120 L HA -0.181 4.092 4.340 -0.112 0.000 0.208 120 L C 2.610 179.463 176.870 -0.029 0.000 1.073 120 L CA 1.192 56.018 54.840 -0.024 0.000 0.745 120 L CB -0.548 41.499 42.059 -0.019 0.000 0.894 120 L HN 0.210 nan 8.230 nan 0.000 0.432 121 A N -0.182 122.607 122.820 -0.051 0.000 1.930 121 A HA -0.279 3.973 4.320 -0.112 0.000 0.217 121 A C 1.930 179.483 177.584 -0.052 0.000 1.175 121 A CA 2.011 54.011 52.037 -0.062 0.000 0.627 121 A CB -0.629 18.307 19.000 -0.107 0.000 0.815 121 A HN 0.483 nan 8.150 nan 0.000 0.443 122 D N -0.481 119.870 120.400 -0.082 0.000 2.097 122 D HA -0.169 4.403 4.640 -0.112 0.000 0.195 122 D C 1.951 178.335 176.300 0.140 0.000 0.989 122 D CA 1.506 55.497 54.000 -0.014 0.000 0.827 122 D CB 0.016 40.821 40.800 0.009 0.000 0.966 122 D HN 0.171 nan 8.370 nan 0.000 0.456 123 K N -0.070 120.380 120.400 0.083 0.000 2.026 123 K HA -0.118 4.135 4.320 -0.112 0.000 0.208 123 K C 2.175 178.800 176.600 0.042 0.000 1.048 123 K CA 0.512 56.849 56.287 0.084 0.000 0.929 123 K CB -0.849 31.654 32.500 0.004 0.000 0.713 123 K HN 0.252 nan 8.250 nan 0.000 0.439 124 L N 0.573 121.799 121.223 0.005 0.000 2.042 124 L HA -0.209 4.064 4.340 -0.112 0.000 0.210 124 L C 2.344 179.220 176.870 0.010 0.000 1.076 124 L CA 1.658 56.478 54.840 -0.033 0.000 0.749 124 L CB -0.771 41.271 42.059 -0.029 0.000 0.893 124 L HN 0.171 nan 8.230 nan 0.000 0.432 125 Y N 0.378 120.653 120.300 -0.041 0.000 2.145 125 Y HA -0.243 4.310 4.550 0.004 0.000 0.286 125 Y C 2.420 178.314 175.900 -0.010 0.000 1.145 125 Y CA 2.089 60.177 58.100 -0.020 0.000 1.148 125 Y CB -0.321 38.135 38.460 -0.006 0.000 0.981 125 Y HN 0.343 nan 8.280 nan 0.000 0.507 126 N N 0.355 119.218 118.700 0.272 0.000 2.166 126 N HA -0.159 4.514 4.740 -0.112 0.000 0.186 126 N C 1.932 177.364 175.510 -0.129 0.000 1.019 126 N CA 1.585 54.682 53.050 0.078 0.000 0.856 126 N CB -0.471 38.093 38.487 0.130 0.000 0.993 126 N HN 0.418 nan 8.380 nan 0.000 0.426 127 L N 0.696 121.838 121.223 -0.135 0.000 2.056 127 L HA -0.050 4.223 4.340 -0.112 0.000 0.207 127 L C 2.479 179.319 176.870 -0.051 0.000 1.078 127 L CA 0.937 55.616 54.840 -0.268 0.000 0.749 127 L CB -0.272 41.540 42.059 -0.412 0.000 0.901 127 L HN 0.092 nan 8.230 nan 0.000 0.433 128 R N -0.098 120.342 120.500 -0.100 0.000 2.081 128 R HA -0.191 4.082 4.340 -0.112 0.000 0.235 128 R C 1.971 178.181 176.300 -0.150 0.000 1.131 128 R CA 1.691 57.726 56.100 -0.108 0.000 0.960 128 R CB -0.355 29.835 30.300 -0.183 0.000 0.856 128 R HN 0.263 nan 8.270 nan 0.000 0.436 129 D N 0.612 120.864 120.400 -0.247 0.000 2.117 129 D HA -0.110 4.463 4.640 -0.112 0.000 0.197 129 D C 1.850 178.052 176.300 -0.164 0.000 0.987 129 D CA 0.987 54.837 54.000 -0.251 0.000 0.829 129 D CB 0.022 40.654 40.800 -0.280 0.000 0.961 129 D HN 0.107 nan 8.370 nan 0.000 0.460 130 L N 0.007 121.154 121.223 -0.128 0.000 2.093 130 L HA -0.116 4.157 4.340 -0.112 0.000 0.208 130 L C 2.067 178.966 176.870 0.048 0.000 1.085 130 L CA 1.044 55.854 54.840 -0.050 0.000 0.755 130 L CB -0.442 41.657 42.059 0.065 0.000 0.904 130 L HN 0.097 nan 8.230 nan 0.000 0.435 131 N N -0.526 118.231 118.700 0.095 0.000 2.244 131 N HA -0.188 4.485 4.740 -0.112 0.000 0.183 131 N C 1.974 177.480 175.510 -0.007 0.000 1.016 131 N CA 0.549 53.635 53.050 0.060 0.000 0.866 131 N CB 0.020 38.553 38.487 0.077 0.000 0.980 131 N HN 0.248 nan 8.380 nan 0.000 0.430 132 R N -0.000 120.474 120.500 -0.042 0.000 2.100 132 R HA 0.075 4.348 4.340 -0.112 0.000 0.220 132 R C -0.322 175.942 176.300 -0.061 0.000 1.091 132 R CA 0.749 56.812 56.100 -0.062 0.000 0.986 132 R CB 0.170 30.411 30.300 -0.097 0.000 0.888 132 R HN 0.242 nan 8.270 nan 0.000 0.444 133 C N 0.725 119.980 119.300 -0.075 0.000 2.871 133 C HA 0.375 4.768 4.460 -0.112 0.000 0.378 133 C C -0.701 174.228 174.990 -0.102 0.000 1.052 133 C CA -0.695 58.276 59.018 -0.078 0.000 1.250 133 C CB 1.238 28.924 27.740 -0.089 0.000 1.689 133 C HN 0.400 nan 8.230 nan 0.000 0.506 134 T N 7.850 122.365 114.554 -0.065 0.000 2.834 134 T HA 0.309 4.592 4.350 -0.112 0.000 0.298 134 T C -2.329 172.279 174.700 -0.154 0.000 0.966 134 T CA 0.146 62.209 62.100 -0.063 0.000 1.141 134 T CB 0.679 69.569 68.868 0.036 0.000 0.905 134 T HN 0.649 nan 8.240 nan 0.000 0.535 135 P HA 0.087 nan 4.420 nan 0.000 0.269 135 P C 0.093 177.264 177.300 -0.215 0.000 1.215 135 P CA -0.336 62.440 63.100 -0.539 0.000 0.780 135 P CB 0.425 31.254 31.700 -1.452 0.000 0.898 136 E N 1.119 121.253 120.200 -0.110 0.000 2.415 136 E HA 0.173 4.456 4.350 -0.112 0.000 0.263 136 E C 1.137 177.850 176.600 0.190 0.000 0.995 136 E CA 0.781 57.203 56.400 0.037 0.000 0.915 136 E CB -0.174 29.540 29.700 0.024 0.000 0.951 136 E HN 0.804 nan 8.360 nan 0.000 0.449 137 G N 2.818 111.733 108.800 0.193 0.000 2.153 137 G HA2 -0.257 3.635 3.960 -0.112 0.000 0.252 137 G HA3 -0.257 3.635 3.960 -0.112 0.000 0.252 137 G C -0.668 174.429 174.900 0.327 0.000 0.994 137 G CA -0.093 45.140 45.100 0.221 0.000 0.698 137 G HN 0.475 nan 8.290 nan 0.000 0.521 138 W N 1.577 122.893 121.300 0.028 0.000 2.478 138 W HA 0.678 5.279 4.660 -0.098 0.000 0.318 138 W C 0.890 177.444 176.519 0.058 0.000 1.062 138 W CA -0.458 56.912 57.345 0.042 0.000 1.210 138 W CB 1.408 30.890 29.460 0.038 0.000 1.325 138 W HN 0.485 nan 8.180 nan 0.000 0.496 139 S N 1.066 116.890 115.700 0.207 0.000 2.652 139 S HA 0.241 4.644 4.470 -0.112 0.000 0.270 139 S C 0.787 175.531 174.600 0.240 0.000 1.243 139 S CA -0.494 57.826 58.200 0.200 0.000 0.999 139 S CB 1.453 64.752 63.200 0.166 0.000 0.973 139 S HN 0.615 nan 8.310 nan 0.000 0.544 140 E N 0.302 120.623 120.200 0.203 0.000 2.153 140 E HA -0.172 4.110 4.350 -0.112 0.000 0.194 140 E C 1.485 178.122 176.600 0.061 0.000 0.988 140 E CA 1.491 57.947 56.400 0.094 0.000 0.811 140 E CB -0.336 29.340 29.700 -0.041 0.000 0.746 140 E HN 0.794 nan 8.360 nan 0.000 0.466 141 H N 0.170 119.282 119.070 0.070 0.000 2.389 141 H HA -0.024 4.466 4.556 -0.110 0.000 0.299 141 H C 2.021 177.391 175.328 0.070 0.000 1.081 141 H CA 1.272 57.355 56.048 0.058 0.000 1.345 141 H CB -0.102 29.674 29.762 0.024 0.000 1.393 141 H HN -0.012 nan 8.280 nan 0.000 0.520 142 R N 0.691 121.293 120.500 0.170 0.000 2.115 142 R HA -0.088 4.185 4.340 -0.112 0.000 0.230 142 R C 1.713 178.140 176.300 0.211 0.000 1.111 142 R CA 0.906 57.016 56.100 0.015 0.000 0.976 142 R CB -0.108 30.024 30.300 -0.280 0.000 0.870 142 R HN 0.175 nan 8.270 nan 0.000 0.445 143 V N 0.771 120.911 119.914 0.376 0.000 2.307 143 V HA -0.231 3.822 4.120 -0.112 0.000 0.245 143 V C 2.332 178.749 176.094 0.538 0.000 1.045 143 V CA 1.967 64.590 62.300 0.539 0.000 1.024 143 V CB -0.531 31.521 31.823 0.382 0.000 0.651 143 V HN 0.354 nan 8.190 nan 0.000 0.449 144 Q N 0.491 120.482 119.800 0.318 0.000 2.124 144 Q HA -0.221 4.052 4.340 -0.112 0.000 0.202 144 Q C 2.191 178.402 176.000 0.351 0.000 0.977 144 Q CA 2.118 58.081 55.803 0.268 0.000 0.850 144 Q CB -0.412 28.387 28.738 0.102 0.000 0.901 144 Q HN 0.717 nan 8.270 nan 0.000 0.429 145 E N -1.315 119.061 120.200 0.294 0.000 2.077 145 E HA -0.243 4.040 4.350 -0.112 0.000 0.193 145 E C 1.729 178.540 176.600 0.351 0.000 0.989 145 E CA 1.164 57.712 56.400 0.245 0.000 0.800 145 E CB -0.306 29.474 29.700 0.133 0.000 0.746 145 E HN 0.576 nan 8.360 nan 0.000 0.452 146 Y N -0.114 120.396 120.300 0.349 0.000 2.145 146 Y HA -0.247 4.237 4.550 -0.110 0.000 0.286 146 Y C 1.884 178.059 175.900 0.458 0.000 1.145 146 Y CA 1.942 60.308 58.100 0.444 0.000 1.148 146 Y CB -0.351 38.409 38.460 0.500 0.000 0.981 146 Y HN 0.044 nan 8.280 nan 0.000 0.507 147 F N 0.871 121.130 119.950 0.515 0.000 2.134 147 F HA -0.207 4.218 4.527 -0.170 0.000 0.299 147 F C 2.303 178.276 175.800 0.288 0.000 1.097 147 F CA 2.057 60.334 58.000 0.462 0.000 1.264 147 F CB -0.530 38.711 39.000 0.402 0.000 1.001 147 F HN 0.137 nan 8.300 nan 0.000 0.479 148 E N -1.258 119.167 120.200 0.374 0.000 2.077 148 E HA -0.285 3.998 4.350 -0.112 0.000 0.193 148 E C 1.969 178.629 176.600 0.101 0.000 0.989 148 E CA 1.488 57.991 56.400 0.171 0.000 0.800 148 E CB -0.589 29.205 29.700 0.158 0.000 0.746 148 E HN 0.577 nan 8.360 nan 0.000 0.452 149 W N 1.786 123.065 121.300 -0.036 0.000 2.355 149 W HA -0.142 4.445 4.660 -0.121 0.000 0.309 149 W C 2.381 178.813 176.519 -0.145 0.000 1.206 149 W CA 1.916 59.195 57.345 -0.111 0.000 1.284 149 W CB -0.504 28.859 29.460 -0.162 0.000 1.145 149 W HN 0.010 nan 8.180 nan 0.000 0.502 150 A N 0.897 123.507 122.820 -0.349 0.000 1.940 150 A HA -0.084 4.169 4.320 -0.112 0.000 0.219 150 A C 2.145 179.553 177.584 -0.293 0.000 1.176 150 A CA 2.751 54.510 52.037 -0.462 0.000 0.631 150 A CB -1.525 17.419 19.000 -0.092 0.000 0.814 150 A HN 0.477 nan 8.150 nan 0.000 0.446 151 A N -1.186 121.372 122.820 -0.437 0.000 1.902 151 A HA -0.179 4.074 4.320 -0.112 0.000 0.217 151 A C 2.111 179.416 177.584 -0.465 0.000 1.181 151 A CA 1.640 53.148 52.037 -0.881 0.000 0.623 151 A CB -0.439 17.990 19.000 -0.952 0.000 0.818 151 A HN 0.500 nan 8.150 nan 0.000 0.443 152 Q N -0.230 119.362 119.800 -0.348 0.000 2.084 152 Q HA -0.106 4.167 4.340 -0.112 0.000 0.202 152 Q C 2.347 178.185 176.000 -0.271 0.000 0.978 152 Q CA 1.643 57.296 55.803 -0.250 0.000 0.844 152 Q CB -0.794 27.848 28.738 -0.160 0.000 0.898 152 Q HN 0.511 nan 8.270 nan 0.000 0.426 153 V N 0.237 119.906 119.914 -0.409 0.000 2.307 153 V HA -0.178 3.874 4.120 -0.112 0.000 0.245 153 V C 2.498 178.460 176.094 -0.220 0.000 1.045 153 V CA 1.284 63.370 62.300 -0.356 0.000 1.024 153 V CB -0.675 30.808 31.823 -0.568 0.000 0.651 153 V HN 0.077 nan 8.190 nan 0.000 0.449 154 V N 0.181 119.983 119.914 -0.187 0.000 2.392 154 V HA -0.309 3.744 4.120 -0.112 0.000 0.249 154 V C 2.436 178.487 176.094 -0.073 0.000 1.059 154 V CA 2.294 64.554 62.300 -0.066 0.000 1.051 154 V CB -0.760 31.126 31.823 0.106 0.000 0.658 154 V HN 0.576 nan 8.190 nan 0.000 0.455 155 K N 0.369 120.695 120.400 -0.124 0.000 2.211 155 K HA -0.162 4.090 4.320 -0.112 0.000 0.204 155 K C 1.893 178.442 176.600 -0.085 0.000 1.047 155 K CA 1.571 57.796 56.287 -0.102 0.000 0.935 155 K CB -0.383 32.040 32.500 -0.127 0.000 0.728 155 K HN 0.542 nan 8.250 nan 0.000 0.452 156 G N -0.075 108.665 108.800 -0.099 0.000 2.880 156 G HA2 0.023 3.916 3.960 -0.112 0.000 0.209 156 G HA3 0.023 3.916 3.960 -0.112 0.000 0.209 156 G C 1.071 175.922 174.900 -0.082 0.000 1.157 156 G CA -0.135 44.906 45.100 -0.097 0.000 0.779 156 G HN 0.185 nan 8.290 nan 0.000 0.539 157 L N -0.082 121.102 121.223 -0.065 0.000 2.640 157 L HA 0.240 4.513 4.340 -0.112 0.000 0.230 157 L C 1.101 177.953 176.870 -0.029 0.000 1.123 157 L CA -0.187 54.626 54.840 -0.045 0.000 0.900 157 L CB 0.026 42.061 42.059 -0.040 0.000 1.146 157 L HN 0.166 nan 8.230 nan 0.000 0.484 158 Q N 0.400 120.183 119.800 -0.028 0.000 2.479 158 Q HA 0.211 4.484 4.340 -0.112 0.000 0.267 158 Q C 1.109 177.100 176.000 -0.015 0.000 1.071 158 Q CA 0.932 56.726 55.803 -0.015 0.000 0.935 158 Q CB 0.317 29.047 28.738 -0.015 0.000 1.295 158 Q HN 0.335 nan 8.270 nan 0.000 0.476 159 G N 0.877 109.673 108.800 -0.007 0.000 2.137 159 G HA2 -0.242 3.651 3.960 -0.112 0.000 0.237 159 G HA3 -0.242 3.651 3.960 -0.112 0.000 0.237 159 G C 0.477 175.374 174.900 -0.006 0.000 1.002 159 G CA 0.358 45.455 45.100 -0.006 0.000 0.702 159 G HN 0.620 nan 8.290 nan 0.000 0.515 160 T N -1.352 113.199 114.554 -0.005 0.000 3.085 160 T HA 0.249 4.532 4.350 -0.112 0.000 0.241 160 T C 0.641 175.339 174.700 -0.004 0.000 0.988 160 T CA 0.993 63.090 62.100 -0.006 0.000 1.117 160 T CB 0.397 69.260 68.868 -0.009 0.000 0.978 160 T HN 0.497 nan 8.240 nan 0.000 0.454 161 N N 0.599 119.298 118.700 -0.002 0.000 2.519 161 N HA 0.329 5.001 4.740 -0.112 0.000 0.291 161 N C 0.369 175.881 175.510 0.003 0.000 1.107 161 N CA -0.477 52.572 53.050 -0.001 0.000 0.904 161 N CB 1.389 39.874 38.487 -0.004 0.000 1.500 161 N HN -0.097 nan 8.380 nan 0.000 0.510 162 R N 1.853 122.355 120.500 0.004 0.000 2.083 162 R HA -0.182 4.091 4.340 -0.112 0.000 0.237 162 R C 0.952 177.256 176.300 0.007 0.000 1.137 162 R CA 2.042 58.146 56.100 0.007 0.000 0.951 162 R CB 0.126 30.429 30.300 0.005 0.000 0.851 162 R HN 0.654 nan 8.270 nan 0.000 0.434 163 Q N 0.395 120.196 119.800 0.002 0.000 2.030 163 Q HA -0.159 4.113 4.340 -0.112 0.000 0.204 163 Q C 2.171 178.171 176.000 -0.000 0.000 0.986 163 Q CA 1.871 57.673 55.803 -0.001 0.000 0.843 163 Q CB -0.269 28.468 28.738 -0.002 0.000 0.904 163 Q HN 0.365 nan 8.270 nan 0.000 0.420 164 L N 0.170 121.393 121.223 -0.000 0.000 2.056 164 L HA -0.184 4.089 4.340 -0.112 0.000 0.207 164 L C 2.217 179.092 176.870 0.008 0.000 1.078 164 L CA 1.307 56.145 54.840 -0.003 0.000 0.749 164 L CB -0.454 41.601 42.059 -0.007 0.000 0.901 164 L HN 0.292 nan 8.230 nan 0.000 0.433 165 E N 0.099 120.310 120.200 0.019 0.000 2.106 165 E HA -0.212 4.070 4.350 -0.112 0.000 0.192 165 E C 2.110 178.743 176.600 0.055 0.000 0.984 165 E CA 1.073 57.498 56.400 0.041 0.000 0.806 165 E CB 0.034 29.755 29.700 0.035 0.000 0.750 165 E HN 0.498 nan 8.360 nan 0.000 0.458 166 E N 0.486 120.710 120.200 0.040 0.000 2.072 166 E HA -0.167 4.116 4.350 -0.112 0.000 0.191 166 E C 2.117 178.753 176.600 0.060 0.000 0.985 166 E CA 0.816 57.246 56.400 0.050 0.000 0.801 166 E CB -0.100 29.616 29.700 0.026 0.000 0.750 166 E HN 0.217 nan 8.360 nan 0.000 0.452 167 A N 1.297 124.131 122.820 0.024 0.000 1.883 167 A HA -0.192 4.061 4.320 -0.112 0.000 0.217 167 A C 2.212 179.804 177.584 0.013 0.000 1.186 167 A CA 1.220 53.264 52.037 0.012 0.000 0.624 167 A CB -0.760 18.229 19.000 -0.018 0.000 0.822 167 A HN 0.132 nan 8.150 nan 0.000 0.444 168 L N -0.730 120.481 121.223 -0.020 0.000 2.046 168 L HA -0.222 4.051 4.340 -0.112 0.000 0.208 168 L C 2.632 179.490 176.870 -0.021 0.000 1.077 168 L CA 1.806 56.568 54.840 -0.129 0.000 0.747 168 L CB -0.416 41.620 42.059 -0.039 0.000 0.896 168 L HN 0.357 nan 8.230 nan 0.000 0.432 169 K N -1.206 119.290 120.400 0.160 0.000 2.063 169 K HA -0.239 4.014 4.320 -0.112 0.000 0.208 169 K C 2.198 178.916 176.600 0.196 0.000 1.048 169 K CA 1.337 57.770 56.287 0.244 0.000 0.928 169 K CB -0.356 32.246 32.500 0.169 0.000 0.713 169 K HN 0.392 nan 8.250 nan 0.000 0.442 170 H N 1.122 120.226 119.070 0.056 0.000 2.321 170 H HA -0.079 4.401 4.556 -0.126 0.000 0.300 170 H C 2.108 177.457 175.328 0.036 0.000 1.087 170 H CA 1.506 57.578 56.048 0.039 0.000 1.319 170 H CB 0.027 29.796 29.762 0.012 0.000 1.379 170 H HN 0.105 nan 8.280 nan 0.000 0.501 171 L N -0.243 121.023 121.223 0.071 0.000 2.083 171 L HA -0.200 4.072 4.340 -0.112 0.000 0.209 171 L C 2.617 179.525 176.870 0.062 0.000 1.083 171 L CA 0.896 55.749 54.840 0.022 0.000 0.752 171 L CB -0.571 41.474 42.059 -0.024 0.000 0.899 171 L HN 0.169 nan 8.230 nan 0.000 0.433 172 F N 0.458 120.502 119.950 0.157 0.000 2.134 172 F HA -0.173 4.321 4.527 -0.055 0.000 0.299 172 F C 2.575 178.395 175.800 0.034 0.000 1.097 172 F CA 1.080 59.171 58.000 0.152 0.000 1.264 172 F CB -0.586 38.485 39.000 0.118 0.000 1.001 172 F HN -0.092 nan 8.300 nan 0.000 0.479 173 K N 0.140 120.640 120.400 0.167 0.000 2.103 173 K HA -0.164 4.088 4.320 -0.112 0.000 0.207 173 K C 1.912 178.488 176.600 -0.040 0.000 1.048 173 K CA 1.000 57.304 56.287 0.028 0.000 0.930 173 K CB -0.623 31.846 32.500 -0.051 0.000 0.716 173 K HN 0.302 nan 8.250 nan 0.000 0.444 174 Q N 0.163 119.909 119.800 -0.091 0.000 2.291 174 Q HA -0.115 4.158 4.340 -0.112 0.000 0.206 174 Q C 1.101 177.045 176.000 -0.093 0.000 0.976 174 Q CA 1.127 56.863 55.803 -0.112 0.000 0.875 174 Q CB -0.133 28.531 28.738 -0.123 0.000 0.927 174 Q HN 0.281 nan 8.270 nan 0.000 0.450 175 R N -0.731 119.728 120.500 -0.069 0.000 2.586 175 R HA 0.260 4.533 4.340 -0.112 0.000 0.336 175 R C 0.513 176.804 176.300 -0.016 0.000 1.060 175 R CA 0.371 56.416 56.100 -0.092 0.000 1.079 175 R CB 0.475 30.644 30.300 -0.217 0.000 1.317 175 R HN 0.280 nan 8.270 nan 0.000 0.568 176 G N 1.229 110.028 108.800 -0.002 0.000 2.153 176 G HA2 -0.284 3.609 3.960 -0.112 0.000 0.252 176 G HA3 -0.284 3.609 3.960 -0.112 0.000 0.252 176 G C -0.045 174.871 174.900 0.026 0.000 0.994 176 G CA 0.055 45.159 45.100 0.007 0.000 0.698 176 G HN 0.220 nan 8.290 nan 0.000 0.521 177 L N 0.652 121.915 121.223 0.066 0.000 2.307 177 L HA 0.607 4.880 4.340 -0.112 0.000 0.284 177 L C 0.193 177.083 176.870 0.034 0.000 1.023 177 L CA -0.743 54.120 54.840 0.038 0.000 0.810 177 L CB 2.092 44.185 42.059 0.056 0.000 1.231 177 L HN 0.066 nan 8.230 nan 0.000 0.423 178 T N 4.288 118.826 114.554 -0.027 0.000 2.771 178 T HA 0.554 4.837 4.350 -0.112 0.000 0.281 178 T C 0.005 174.669 174.700 -0.060 0.000 0.982 178 T CA -0.394 61.697 62.100 -0.013 0.000 0.978 178 T CB 0.986 69.847 68.868 -0.012 0.000 0.930 178 T HN 0.542 nan 8.240 nan 0.000 0.447 179 I N 0.000 120.565 120.570 -0.008 0.000 2.984 179 I HA 0.000 4.103 4.170 -0.112 0.000 0.288 179 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 179 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494