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_A 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 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.907 174.900 0.012 0.000 0.946 2 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 S N 0.288 115.998 115.700 0.017 0.000 2.578 3 S HA 0.433 4.907 4.470 0.006 0.000 0.283 3 S C 1.013 175.630 174.600 0.028 0.000 1.195 3 S CA 0.538 58.750 58.200 0.020 0.000 1.050 3 S CB 2.108 65.320 63.200 0.020 0.000 1.012 3 S HN 0.383 nan 8.310 nan 0.000 0.511 4 E N 2.871 123.087 120.200 0.026 0.000 2.106 4 E HA -0.090 4.264 4.350 0.006 0.000 0.192 4 E C 1.911 178.533 176.600 0.037 0.000 0.984 4 E CA 1.178 57.596 56.400 0.031 0.000 0.806 4 E CB -0.299 29.415 29.700 0.024 0.000 0.750 4 E HN 0.794 nan 8.360 nan 0.000 0.458 5 A N 1.237 124.077 122.820 0.033 0.000 1.873 5 A HA -0.063 4.260 4.320 0.006 0.000 0.215 5 A C 2.406 180.018 177.584 0.046 0.000 1.186 5 A CA 1.676 53.735 52.037 0.037 0.000 0.616 5 A CB -0.784 18.234 19.000 0.030 0.000 0.823 5 A HN 0.393 nan 8.150 nan 0.000 0.442 6 A N -0.743 122.103 122.820 0.044 0.000 1.933 6 A HA -0.218 4.106 4.320 0.006 0.000 0.218 6 A C 2.121 179.749 177.584 0.074 0.000 1.175 6 A CA 1.724 53.792 52.037 0.052 0.000 0.628 6 A CB -0.575 18.448 19.000 0.038 0.000 0.814 6 A HN 0.661 nan 8.150 nan 0.000 0.444 7 Q N -0.563 119.281 119.800 0.073 0.000 2.084 7 Q HA -0.082 4.262 4.340 0.006 0.000 0.202 7 Q C 2.100 178.177 176.000 0.130 0.000 0.978 7 Q CA 1.421 57.288 55.803 0.107 0.000 0.844 7 Q CB -0.283 28.507 28.738 0.087 0.000 0.898 7 Q HN 0.672 nan 8.270 nan 0.000 0.426 8 L N 0.187 121.462 121.223 0.087 0.000 2.056 8 L HA -0.187 4.157 4.340 0.006 0.000 0.207 8 L C 2.254 179.180 176.870 0.092 0.000 1.078 8 L CA 0.879 55.763 54.840 0.073 0.000 0.749 8 L CB -0.287 41.800 42.059 0.048 0.000 0.901 8 L HN 0.283 nan 8.230 nan 0.000 0.433 9 L N -0.492 120.787 121.223 0.093 0.000 2.131 9 L HA -0.210 4.134 4.340 0.006 0.000 0.210 9 L C 2.577 179.537 176.870 0.150 0.000 1.092 9 L CA 0.824 55.724 54.840 0.100 0.000 0.759 9 L CB -0.392 41.715 42.059 0.079 0.000 0.903 9 L HN 0.261 nan 8.230 nan 0.000 0.435 10 E N 0.781 121.094 120.200 0.188 0.000 2.051 10 E HA -0.211 4.143 4.350 0.006 0.000 0.192 10 E C 2.125 178.986 176.600 0.435 0.000 0.991 10 E CA 1.724 58.288 56.400 0.274 0.000 0.799 10 E CB -0.132 29.713 29.700 0.242 0.000 0.748 10 E HN 0.350 nan 8.360 nan 0.000 0.449 11 A N 0.768 123.825 122.820 0.395 0.000 1.898 11 A HA 0.021 4.344 4.320 0.006 0.000 0.216 11 A C 2.454 180.135 177.584 0.162 0.000 1.181 11 A CA 2.103 54.237 52.037 0.163 0.000 0.620 11 A CB -1.028 17.891 19.000 -0.136 0.000 0.819 11 A HN 0.388 nan 8.150 nan 0.000 0.442 12 A N -0.020 122.882 122.820 0.136 0.000 1.902 12 A HA -0.199 4.125 4.320 0.006 0.000 0.217 12 A C 1.835 179.510 177.584 0.152 0.000 1.181 12 A CA 2.185 54.291 52.037 0.115 0.000 0.623 12 A CB -0.742 18.305 19.000 0.078 0.000 0.818 12 A HN 0.584 nan 8.150 nan 0.000 0.443 13 D N -1.625 118.880 120.400 0.175 0.000 2.097 13 D HA -0.169 4.475 4.640 0.006 0.000 0.195 13 D C 1.670 178.083 176.300 0.188 0.000 0.989 13 D CA 1.427 55.521 54.000 0.158 0.000 0.827 13 D CB -0.245 40.647 40.800 0.153 0.000 0.966 13 D HN 0.347 nan 8.370 nan 0.000 0.456 14 F N 1.023 121.046 119.950 0.122 0.000 2.069 14 F HA -0.174 4.357 4.527 0.008 0.000 0.298 14 F C 2.196 178.024 175.800 0.046 0.000 1.113 14 F CA 2.002 60.063 58.000 0.102 0.000 1.214 14 F CB -0.662 38.493 39.000 0.258 0.000 0.978 14 F HN 0.048 nan 8.300 nan 0.000 0.474 15 A N 0.245 123.276 122.820 0.352 0.000 1.908 15 A HA -0.106 4.218 4.320 0.006 0.000 0.218 15 A C 2.391 180.095 177.584 0.201 0.000 1.181 15 A CA 1.939 54.134 52.037 0.264 0.000 0.627 15 A CB -1.625 17.544 19.000 0.281 0.000 0.818 15 A HN 0.535 nan 8.150 nan 0.000 0.445 16 A N -0.300 122.612 122.820 0.153 0.000 1.908 16 A HA -0.185 4.139 4.320 0.006 0.000 0.218 16 A C 2.252 179.870 177.584 0.055 0.000 1.181 16 A CA 1.714 53.821 52.037 0.117 0.000 0.627 16 A CB -0.434 18.617 19.000 0.085 0.000 0.818 16 A HN 0.565 nan 8.150 nan 0.000 0.445 17 R N -0.548 119.941 120.500 -0.019 0.000 2.075 17 R HA -0.041 4.302 4.340 0.006 0.000 0.232 17 R C 2.050 178.260 176.300 -0.150 0.000 1.126 17 R CA 1.297 57.342 56.100 -0.091 0.000 0.963 17 R CB -0.158 30.053 30.300 -0.148 0.000 0.858 17 R HN 0.266 nan 8.270 nan 0.000 0.435 18 K N -0.060 120.190 120.400 -0.250 0.000 2.148 18 K HA -0.080 4.244 4.320 0.006 0.000 0.204 18 K C 1.497 177.931 176.600 -0.277 0.000 1.050 18 K CA 1.249 57.338 56.287 -0.330 0.000 0.942 18 K CB -0.088 32.138 32.500 -0.457 0.000 0.724 18 K HN 0.404 nan 8.250 nan 0.000 0.446 19 H N 0.625 119.673 119.070 -0.037 0.000 2.529 19 H HA 0.099 4.658 4.556 0.005 0.000 0.277 19 H C 1.766 177.099 175.328 0.009 0.000 1.004 19 H CA 0.147 56.190 56.048 -0.007 0.000 1.167 19 H CB 0.295 30.120 29.762 0.104 0.000 1.445 19 H HN 0.259 nan 8.280 nan 0.000 0.554 20 R N 0.863 121.410 120.500 0.078 0.000 2.154 20 R HA -0.162 4.182 4.340 0.006 0.000 0.248 20 R C 1.110 177.436 176.300 0.044 0.000 1.155 20 R CA 1.574 57.706 56.100 0.053 0.000 0.979 20 R CB -0.272 30.034 30.300 0.010 0.000 0.869 20 R HN 0.301 nan 8.270 nan 0.000 0.452 21 Q N 0.137 119.953 119.800 0.027 0.000 2.356 21 Q HA 0.096 4.439 4.340 0.006 0.000 0.205 21 Q C 0.170 176.185 176.000 0.025 0.000 0.901 21 Q CA -0.068 55.745 55.803 0.017 0.000 0.938 21 Q CB 0.640 29.375 28.738 -0.007 0.000 1.081 21 Q HN 0.419 nan 8.270 nan 0.000 0.517 22 Q N 0.854 120.683 119.800 0.049 0.000 2.230 22 Q HA 0.248 4.591 4.340 0.006 0.000 0.248 22 Q C -0.704 175.366 176.000 0.116 0.000 0.915 22 Q CA -0.289 55.535 55.803 0.034 0.000 0.900 22 Q CB 0.877 29.580 28.738 -0.058 0.000 1.229 22 Q HN -0.040 nan 8.270 nan 0.000 0.439 23 R N 1.964 122.534 120.500 0.116 0.000 2.808 23 R HA 0.496 4.839 4.340 0.006 0.000 0.272 23 R C -0.600 175.815 176.300 0.193 0.000 0.995 23 R CA -0.960 55.227 56.100 0.145 0.000 0.917 23 R CB 1.189 31.532 30.300 0.072 0.000 1.217 23 R HN 0.645 nan 8.270 nan 0.000 0.471 24 R N 1.095 121.677 120.500 0.136 0.000 2.738 24 R HA 0.191 4.534 4.340 0.006 0.000 0.275 24 R C 0.659 176.970 176.300 0.018 0.000 1.121 24 R CA -0.172 55.972 56.100 0.073 0.000 1.207 24 R CB 0.425 30.704 30.300 -0.035 0.000 1.141 24 R HN 0.491 nan 8.270 nan 0.000 0.571 25 K N 1.153 121.526 120.400 -0.046 0.000 2.469 25 K HA 0.018 4.341 4.320 0.006 0.000 0.201 25 K C -0.072 176.456 176.600 -0.119 0.000 1.028 25 K CA -0.042 56.198 56.287 -0.078 0.000 1.170 25 K CB 0.118 32.539 32.500 -0.131 0.000 0.874 25 K HN 0.532 nan 8.250 nan 0.000 0.507 26 D N -0.120 120.219 120.400 -0.102 0.000 2.344 26 D HA 0.034 4.678 4.640 0.006 0.000 0.244 26 D C -1.964 174.303 176.300 -0.055 0.000 1.134 26 D CA -1.933 52.008 54.000 -0.098 0.000 0.930 26 D CB 0.872 41.620 40.800 -0.087 0.000 1.175 26 D HN -0.259 nan 8.370 nan 0.000 0.437 27 P HA -0.167 nan 4.420 nan 0.000 0.217 27 P C 0.866 178.157 177.300 -0.015 0.000 1.151 27 P CA 1.472 64.558 63.100 -0.023 0.000 0.849 27 P CB 0.165 31.852 31.700 -0.021 0.000 0.787 28 E N -1.724 118.465 120.200 -0.019 0.000 2.435 28 E HA 0.103 4.457 4.350 0.006 0.000 0.195 28 E C 0.926 177.524 176.600 -0.004 0.000 1.029 28 E CA 0.373 56.767 56.400 -0.010 0.000 0.865 28 E CB -0.429 29.264 29.700 -0.012 0.000 0.833 28 E HN 0.141 nan 8.360 nan 0.000 0.510 29 G N 2.698 111.494 108.800 -0.006 0.000 2.333 29 G HA2 -0.267 3.697 3.960 0.006 0.000 0.296 29 G HA3 -0.267 3.697 3.960 0.006 0.000 0.296 29 G C 0.118 175.026 174.900 0.014 0.000 1.059 29 G CA 0.396 45.500 45.100 0.007 0.000 1.050 29 G HN 0.141 nan 8.290 nan 0.000 0.508 30 T N 1.644 116.201 114.554 0.005 0.000 2.934 30 T HA 0.330 4.684 4.350 0.006 0.000 0.306 30 T C -1.587 173.129 174.700 0.026 0.000 1.042 30 T CA 0.017 62.122 62.100 0.008 0.000 1.145 30 T CB 0.803 69.668 68.868 -0.005 0.000 0.982 30 T HN 0.220 nan 8.240 nan 0.000 0.544 31 P HA -0.027 nan 4.420 nan 0.000 0.261 31 P C 0.045 177.379 177.300 0.057 0.000 1.173 31 P CA 0.128 63.263 63.100 0.057 0.000 0.760 31 P CB 0.239 31.965 31.700 0.043 0.000 0.783 32 Y N 4.509 124.793 120.300 -0.027 0.000 2.274 32 Y HA -0.210 4.343 4.550 0.004 0.000 0.290 32 Y C 1.957 177.782 175.900 -0.126 0.000 1.145 32 Y CA 1.210 59.259 58.100 -0.086 0.000 1.203 32 Y CB -0.419 37.962 38.460 -0.133 0.000 0.984 32 Y HN 0.261 nan 8.280 nan 0.000 0.533 33 I N 1.049 121.639 120.570 0.033 0.000 2.399 33 I HA -0.374 3.800 4.170 0.006 0.000 0.254 33 I C 1.825 177.884 176.117 -0.097 0.000 1.146 33 I CA 1.706 63.001 61.300 -0.009 0.000 1.412 33 I CB -0.814 37.231 38.000 0.076 0.000 1.076 33 I HN 0.323 nan 8.210 nan 0.000 0.432 34 N N -0.787 117.857 118.700 -0.093 0.000 2.205 34 N HA -0.292 4.451 4.740 0.006 0.000 0.186 34 N C 1.855 177.254 175.510 -0.186 0.000 1.015 34 N CA 1.332 54.331 53.050 -0.084 0.000 0.862 34 N CB -0.323 38.152 38.487 -0.020 0.000 0.986 34 N HN 0.565 nan 8.380 nan 0.000 0.429 35 H N 1.556 120.350 119.070 -0.460 0.000 2.276 35 H HA -0.005 4.554 4.556 0.005 0.000 0.301 35 H C -0.879 174.070 175.328 -0.631 0.000 1.073 35 H CA 1.506 57.088 56.048 -0.776 0.000 1.311 35 H CB -0.985 28.228 29.762 -0.916 0.000 1.379 35 H HN 0.070 nan 8.280 nan 0.000 0.494 36 P HA -0.137 nan 4.420 nan 0.000 0.216 36 P C 1.561 178.682 177.300 -0.298 0.000 1.150 36 P CA 1.688 64.603 63.100 -0.308 0.000 0.837 36 P CB -0.051 31.614 31.700 -0.059 0.000 0.786 37 I N -0.950 119.479 120.570 -0.234 0.000 2.226 37 I HA -0.191 3.982 4.170 0.006 0.000 0.245 37 I C 2.463 178.453 176.117 -0.211 0.000 1.100 37 I CA 1.879 63.080 61.300 -0.165 0.000 1.374 37 I CB -1.178 36.764 38.000 -0.098 0.000 1.057 37 I HN 0.028 nan 8.210 nan 0.000 0.413 38 G N 0.280 108.913 108.800 -0.278 0.000 2.408 38 G HA2 -0.160 3.803 3.960 0.006 0.000 0.217 38 G HA3 -0.160 3.803 3.960 0.006 0.000 0.217 38 G C 1.712 176.472 174.900 -0.234 0.000 1.150 38 G CA 0.704 45.702 45.100 -0.169 0.000 0.776 38 G HN 0.232 nan 8.290 nan 0.000 0.542 39 V N 1.572 121.184 119.914 -0.503 0.000 2.295 39 V HA -0.144 3.980 4.120 0.006 0.000 0.246 39 V C 3.339 179.277 176.094 -0.260 0.000 1.049 39 V CA 2.064 64.115 62.300 -0.415 0.000 1.024 39 V CB -0.901 30.525 31.823 -0.662 0.000 0.648 39 V HN 0.465 nan 8.190 nan 0.000 0.447 40 A N 0.073 122.749 122.820 -0.241 0.000 1.908 40 A HA -0.286 4.037 4.320 0.006 0.000 0.218 40 A C 2.394 179.889 177.584 -0.149 0.000 1.181 40 A CA 2.217 54.158 52.037 -0.161 0.000 0.627 40 A CB -0.608 18.317 19.000 -0.125 0.000 0.818 40 A HN 0.516 nan 8.150 nan 0.000 0.445 41 R N -0.234 120.149 120.500 -0.195 0.000 2.096 41 R HA -0.065 4.279 4.340 0.006 0.000 0.235 41 R C 1.867 178.008 176.300 -0.265 0.000 1.127 41 R CA 1.590 57.503 56.100 -0.312 0.000 0.968 41 R CB -0.420 29.656 30.300 -0.373 0.000 0.861 41 R HN 0.554 nan 8.270 nan 0.000 0.440 42 I N 0.800 121.282 120.570 -0.147 0.000 2.208 42 I HA -0.322 3.851 4.170 0.006 0.000 0.245 42 I C 2.124 178.217 176.117 -0.041 0.000 1.097 42 I CA 1.249 62.506 61.300 -0.071 0.000 1.363 42 I CB -0.225 37.752 38.000 -0.039 0.000 1.051 42 I HN 0.260 nan 8.210 nan 0.000 0.413 43 L N 0.204 121.392 121.223 -0.058 0.000 2.046 43 L HA -0.209 4.134 4.340 0.006 0.000 0.208 43 L C 2.851 179.728 176.870 0.012 0.000 1.077 43 L CA 2.082 56.904 54.840 -0.031 0.000 0.747 43 L CB -1.063 40.965 42.059 -0.052 0.000 0.896 43 L HN 0.447 nan 8.230 nan 0.000 0.432 44 T N -4.182 110.395 114.554 0.039 0.000 2.770 44 T HA -0.171 4.183 4.350 0.006 0.000 0.263 44 T C 1.730 176.561 174.700 0.219 0.000 1.039 44 T CA 1.102 63.281 62.100 0.132 0.000 1.142 44 T CB -0.636 68.356 68.868 0.206 0.000 0.868 44 T HN 0.423 nan 8.240 nan 0.000 0.435 45 H N 1.066 120.125 119.070 -0.019 0.000 2.403 45 H HA 0.148 4.708 4.556 0.006 0.000 0.298 45 H C 2.271 177.588 175.328 -0.018 0.000 1.059 45 H CA 1.215 57.253 56.048 -0.016 0.000 1.363 45 H CB 0.325 30.078 29.762 -0.014 0.000 1.410 45 H HN 0.534 nan 8.280 nan 0.000 0.528 46 E N 0.425 120.691 120.200 0.110 0.000 2.244 46 E HA 0.115 4.468 4.350 0.006 0.000 0.196 46 E C 2.015 178.628 176.600 0.023 0.000 0.939 46 E CA 0.415 56.843 56.400 0.046 0.000 0.884 46 E CB 0.400 30.114 29.700 0.024 0.000 0.850 46 E HN 0.288 nan 8.360 nan 0.000 0.481 47 A N 0.692 123.523 122.820 0.020 0.000 2.178 47 A HA 0.283 4.606 4.320 0.006 0.000 0.211 47 A C 1.719 179.309 177.584 0.009 0.000 1.157 47 A CA 0.770 52.811 52.037 0.007 0.000 0.780 47 A CB -0.235 18.763 19.000 -0.004 0.000 0.828 47 A HN 0.291 nan 8.150 nan 0.000 0.476 48 G N -0.297 108.515 108.800 0.020 0.000 2.198 48 G HA2 -0.196 3.768 3.960 0.006 0.000 0.260 48 G HA3 -0.196 3.768 3.960 0.006 0.000 0.260 48 G C -0.041 174.865 174.900 0.011 0.000 1.025 48 G CA 0.259 45.367 45.100 0.014 0.000 0.769 48 G HN 0.316 nan 8.290 nan 0.000 0.507 49 I N 1.225 121.803 120.570 0.013 0.000 2.441 49 I HA 0.373 4.547 4.170 0.006 0.000 0.287 49 I C 1.543 177.667 176.117 0.011 0.000 1.049 49 I CA 0.843 62.147 61.300 0.006 0.000 1.381 49 I CB 0.969 38.966 38.000 -0.004 0.000 1.409 49 I HN 0.340 nan 8.210 nan 0.000 0.523 50 T N -0.664 113.894 114.554 0.007 0.000 3.058 50 T HA 0.093 4.447 4.350 0.006 0.000 0.278 50 T C 0.371 175.076 174.700 0.007 0.000 0.974 50 T CA -0.377 61.729 62.100 0.010 0.000 0.893 50 T CB 0.043 68.916 68.868 0.008 0.000 1.138 50 T HN 0.455 nan 8.240 nan 0.000 0.529 51 D N 1.849 122.250 120.400 0.003 0.000 2.346 51 D HA 0.078 4.722 4.640 0.006 0.000 0.260 51 D C 1.169 177.470 176.300 0.002 0.000 1.252 51 D CA -0.418 53.584 54.000 0.003 0.000 0.895 51 D CB 0.828 41.628 40.800 -0.001 0.000 1.097 51 D HN 0.162 nan 8.370 nan 0.000 0.489 52 I N 5.050 125.625 120.570 0.009 0.000 2.264 52 I HA -0.279 3.895 4.170 0.006 0.000 0.248 52 I C 1.926 178.046 176.117 0.005 0.000 1.111 52 I CA 1.313 62.620 61.300 0.012 0.000 1.382 52 I CB 0.044 38.059 38.000 0.025 0.000 1.060 52 I HN 0.346 nan 8.210 nan 0.000 0.418 53 V N -0.135 119.783 119.914 0.007 0.000 2.287 53 V HA -0.289 3.834 4.120 0.006 0.000 0.248 53 V C 2.537 178.618 176.094 -0.022 0.000 1.053 53 V CA 1.948 64.248 62.300 0.001 0.000 1.027 53 V CB -0.774 31.054 31.823 0.008 0.000 0.646 53 V HN 0.353 nan 8.190 nan 0.000 0.447 54 V N -0.111 119.792 119.914 -0.019 0.000 2.295 54 V HA -0.251 3.872 4.120 0.006 0.000 0.246 54 V C 2.310 178.376 176.094 -0.046 0.000 1.049 54 V CA 2.009 64.291 62.300 -0.030 0.000 1.024 54 V CB -0.614 31.195 31.823 -0.024 0.000 0.648 54 V HN 0.447 nan 8.190 nan 0.000 0.447 55 L N -0.531 120.668 121.223 -0.040 0.000 2.083 55 L HA -0.247 4.096 4.340 0.006 0.000 0.209 55 L C 2.687 179.515 176.870 -0.070 0.000 1.083 55 L CA 1.670 56.480 54.840 -0.050 0.000 0.752 55 L CB -0.730 41.312 42.059 -0.028 0.000 0.899 55 L HN 0.383 nan 8.230 nan 0.000 0.433 56 Q N -0.084 119.667 119.800 -0.081 0.000 2.084 56 Q HA -0.177 4.167 4.340 0.006 0.000 0.202 56 Q C 2.498 178.376 176.000 -0.203 0.000 0.978 56 Q CA 1.560 57.266 55.803 -0.163 0.000 0.844 56 Q CB -0.271 28.356 28.738 -0.184 0.000 0.898 56 Q HN 0.567 nan 8.270 nan 0.000 0.426 57 A N 1.129 123.866 122.820 -0.137 0.000 1.933 57 A HA -0.147 4.176 4.320 0.006 0.000 0.218 57 A C 2.280 179.846 177.584 -0.031 0.000 1.175 57 A CA 1.597 53.577 52.037 -0.095 0.000 0.628 57 A CB -0.723 18.246 19.000 -0.051 0.000 0.814 57 A HN 0.405 nan 8.150 nan 0.000 0.444 58 A N -0.136 122.649 122.820 -0.058 0.000 1.877 58 A HA -0.047 4.277 4.320 0.006 0.000 0.216 58 A C 2.132 179.739 177.584 0.038 0.000 1.186 58 A CA 1.488 53.478 52.037 -0.079 0.000 0.620 58 A CB -0.644 18.268 19.000 -0.146 0.000 0.822 58 A HN 0.471 nan 8.150 nan 0.000 0.443 59 L N -1.031 120.180 121.223 -0.020 0.000 2.131 59 L HA -0.111 4.233 4.340 0.006 0.000 0.210 59 L C 1.694 178.604 176.870 0.066 0.000 1.092 59 L CA 0.882 55.726 54.840 0.007 0.000 0.759 59 L CB -0.309 41.727 42.059 -0.038 0.000 0.903 59 L HN 0.345 nan 8.230 nan 0.000 0.435 60 L N -0.952 120.274 121.223 0.005 0.000 2.728 60 L HA 0.041 4.384 4.340 0.006 0.000 0.238 60 L C 2.239 179.145 176.870 0.060 0.000 1.143 60 L CA -0.226 54.617 54.840 0.004 0.000 0.937 60 L CB -0.458 41.472 42.059 -0.214 0.000 1.225 60 L HN 0.310 nan 8.230 nan 0.000 0.507 61 H N -0.739 118.345 119.070 0.023 0.000 2.492 61 H HA -0.152 4.407 4.556 0.006 0.000 0.296 61 H C 0.291 175.698 175.328 0.132 0.000 1.095 61 H CA 1.384 57.464 56.048 0.054 0.000 1.281 61 H CB 0.033 29.813 29.762 0.029 0.000 1.374 61 H HN 0.323 nan 8.280 nan 0.000 0.545 62 D N 0.556 120.764 120.400 -0.320 0.000 2.469 62 D HA 0.012 4.656 4.640 0.006 0.000 0.215 62 D C 1.875 178.230 176.300 0.091 0.000 1.154 62 D CA 0.809 54.750 54.000 -0.098 0.000 0.832 62 D CB 0.484 41.232 40.800 -0.087 0.000 1.008 62 D HN 0.604 nan 8.370 nan 0.000 0.506 63 T N -1.634 112.960 114.554 0.067 0.000 2.643 63 T HA -0.120 4.234 4.350 0.006 0.000 0.264 63 T C 2.127 176.811 174.700 -0.026 0.000 1.045 63 T CA 1.004 63.076 62.100 -0.046 0.000 1.155 63 T CB -0.724 68.186 68.868 0.070 0.000 0.863 63 T HN -0.074 nan 8.240 nan 0.000 0.420 64 V N 1.979 121.908 119.914 0.024 0.000 2.490 64 V HA -0.120 4.004 4.120 0.006 0.000 0.250 64 V C 2.762 178.862 176.094 0.011 0.000 1.061 64 V CA 2.060 64.376 62.300 0.025 0.000 1.064 64 V CB -0.882 30.965 31.823 0.040 0.000 0.670 64 V HN 0.602 nan 8.190 nan 0.000 0.461 65 E N 0.183 120.394 120.200 0.017 0.000 2.028 65 E HA -0.220 4.134 4.350 0.006 0.000 0.191 65 E C 1.236 177.832 176.600 -0.008 0.000 0.988 65 E CA 1.579 57.990 56.400 0.018 0.000 0.799 65 E CB 0.060 29.784 29.700 0.040 0.000 0.755 65 E HN 0.592 nan 8.360 nan 0.000 0.447 66 D N -0.214 120.169 120.400 -0.029 0.000 2.431 66 D HA 0.047 4.690 4.640 0.006 0.000 0.213 66 D C 0.207 176.448 176.300 -0.099 0.000 1.130 66 D CA 0.347 54.306 54.000 -0.068 0.000 0.834 66 D CB 1.047 41.773 40.800 -0.123 0.000 0.985 66 D HN 0.197 nan 8.370 nan 0.000 0.504 67 T N -2.313 112.173 114.554 -0.114 0.000 2.864 67 T HA 0.264 4.618 4.350 0.006 0.000 0.289 67 T C -0.661 173.978 174.700 -0.100 0.000 1.082 67 T CA -0.777 61.236 62.100 -0.147 0.000 1.009 67 T CB 2.465 71.168 68.868 -0.276 0.000 1.234 67 T HN -0.312 nan 8.240 nan 0.000 0.526 68 D N 1.056 121.394 120.400 -0.104 0.000 2.600 68 D HA 0.327 4.971 4.640 0.006 0.000 0.226 68 D C -0.681 175.580 176.300 -0.066 0.000 1.119 68 D CA 0.128 54.085 54.000 -0.072 0.000 1.051 68 D CB -0.782 39.975 40.800 -0.072 0.000 1.106 68 D HN 0.583 nan 8.370 nan 0.000 0.491 69 T N 1.057 115.595 114.554 -0.027 0.000 2.916 69 T HA 0.478 4.832 4.350 0.006 0.000 0.298 69 T C -0.037 174.697 174.700 0.058 0.000 1.031 69 T CA -0.913 61.210 62.100 0.038 0.000 0.993 69 T CB 1.681 70.607 68.868 0.096 0.000 1.045 69 T HN 0.278 nan 8.240 nan 0.000 0.454 70 T N 0.304 114.907 114.554 0.082 0.000 2.952 70 T HA 0.591 4.944 4.350 0.006 0.000 0.286 70 T C 1.457 176.206 174.700 0.081 0.000 1.024 70 T CA -1.035 61.105 62.100 0.067 0.000 1.029 70 T CB 0.753 69.656 68.868 0.058 0.000 1.094 70 T HN 0.394 nan 8.240 nan 0.000 0.515 71 L N 0.347 121.607 121.223 0.062 0.000 2.083 71 L HA -0.011 4.332 4.340 0.006 0.000 0.209 71 L C 2.573 179.484 176.870 0.068 0.000 1.083 71 L CA 1.831 56.707 54.840 0.059 0.000 0.752 71 L CB -0.621 41.465 42.059 0.045 0.000 0.899 71 L HN 0.854 nan 8.230 nan 0.000 0.433 72 D N 0.212 120.652 120.400 0.067 0.000 2.117 72 D HA -0.276 4.368 4.640 0.006 0.000 0.197 72 D C 2.073 178.434 176.300 0.101 0.000 0.987 72 D CA 1.437 55.479 54.000 0.069 0.000 0.829 72 D CB 0.110 40.945 40.800 0.058 0.000 0.961 72 D HN 0.310 nan 8.370 nan 0.000 0.460 73 E N -0.487 119.789 120.200 0.127 0.000 2.077 73 E HA -0.165 4.188 4.350 0.006 0.000 0.193 73 E C 2.101 178.813 176.600 0.186 0.000 0.989 73 E CA 1.236 57.752 56.400 0.193 0.000 0.800 73 E CB 0.036 29.864 29.700 0.213 0.000 0.746 73 E HN 0.199 nan 8.360 nan 0.000 0.452 74 V N 1.156 121.148 119.914 0.130 0.000 2.343 74 V HA -0.246 3.878 4.120 0.006 0.000 0.247 74 V C 2.405 178.597 176.094 0.164 0.000 1.051 74 V CA 2.255 64.617 62.300 0.103 0.000 1.036 74 V CB -0.578 31.278 31.823 0.056 0.000 0.654 74 V HN 0.369 nan 8.190 nan 0.000 0.451 75 E N -0.183 120.083 120.200 0.109 0.000 2.106 75 E HA -0.245 4.108 4.350 0.006 0.000 0.192 75 E C 2.157 178.787 176.600 0.050 0.000 0.984 75 E CA 1.241 57.691 56.400 0.082 0.000 0.806 75 E CB -0.101 29.633 29.700 0.056 0.000 0.750 75 E HN 0.456 nan 8.360 nan 0.000 0.458 76 L N 0.469 121.731 121.223 0.065 0.000 2.012 76 L HA -0.192 4.152 4.340 0.006 0.000 0.210 76 L C 1.768 178.559 176.870 -0.132 0.000 1.073 76 L CA 2.103 56.948 54.840 0.009 0.000 0.748 76 L CB -0.473 41.638 42.059 0.088 0.000 0.891 76 L HN 0.175 nan 8.230 nan 0.000 0.431 77 H N -2.213 116.679 119.070 -0.297 0.000 2.497 77 H HA 0.150 4.707 4.556 0.003 0.000 0.282 77 H C 0.916 175.649 175.328 -0.992 0.000 1.003 77 H CA 1.646 57.270 56.048 -0.707 0.000 1.307 77 H CB 0.061 29.179 29.762 -1.075 0.000 1.437 77 H HN 0.405 nan 8.280 nan 0.000 0.544 78 F N -1.041 118.897 119.950 -0.019 0.000 2.746 78 F HA 0.435 4.964 4.527 0.005 0.000 0.320 78 F C 1.124 176.904 175.800 -0.034 0.000 1.097 78 F CA 0.329 58.300 58.000 -0.047 0.000 1.195 78 F CB 0.944 39.886 39.000 -0.096 0.000 1.056 78 F HN 0.224 nan 8.300 nan 0.000 0.562 79 G N 0.862 109.714 108.800 0.087 0.000 2.707 79 G HA2 0.093 4.057 3.960 0.006 0.000 0.686 79 G HA3 0.093 4.057 3.960 0.006 0.000 0.686 79 G C 0.621 175.559 174.900 0.064 0.000 1.315 79 G CA -0.516 44.618 45.100 0.057 0.000 0.832 79 G HN 0.404 nan 8.290 nan 0.000 0.573 80 A N -0.376 122.469 122.820 0.040 0.000 1.969 80 A HA 0.056 4.379 4.320 0.006 0.000 0.218 80 A C 2.330 179.934 177.584 0.034 0.000 1.169 80 A CA 2.515 54.573 52.037 0.036 0.000 0.635 80 A CB -0.408 18.607 19.000 0.025 0.000 0.810 80 A HN 0.892 nan 8.150 nan 0.000 0.445 81 Q N -0.331 119.489 119.800 0.034 0.000 2.061 81 Q HA -0.106 4.238 4.340 0.006 0.000 0.204 81 Q C 2.101 178.116 176.000 0.025 0.000 0.984 81 Q CA 1.868 57.688 55.803 0.027 0.000 0.846 81 Q CB -0.733 28.020 28.738 0.025 0.000 0.902 81 Q HN 0.420 nan 8.270 nan 0.000 0.421 82 V N 0.790 120.725 119.914 0.036 0.000 2.295 82 V HA -0.243 3.881 4.120 0.006 0.000 0.246 82 V C 2.384 178.481 176.094 0.006 0.000 1.049 82 V CA 1.826 64.133 62.300 0.012 0.000 1.024 82 V CB -0.589 31.252 31.823 0.030 0.000 0.648 82 V HN 0.359 nan 8.190 nan 0.000 0.447 83 R N 0.549 121.070 120.500 0.035 0.000 2.096 83 R HA -0.196 4.148 4.340 0.006 0.000 0.240 83 R C 2.454 178.769 176.300 0.025 0.000 1.139 83 R CA 1.980 58.099 56.100 0.033 0.000 0.952 83 R CB -0.402 29.927 30.300 0.048 0.000 0.854 83 R HN 0.456 nan 8.270 nan 0.000 0.436 84 R N 0.134 120.649 120.500 0.025 0.000 2.083 84 R HA -0.100 4.243 4.340 0.006 0.000 0.237 84 R C 2.539 178.852 176.300 0.023 0.000 1.137 84 R CA 1.731 57.846 56.100 0.024 0.000 0.951 84 R CB -0.412 29.902 30.300 0.022 0.000 0.851 84 R HN 0.257 nan 8.270 nan 0.000 0.434 85 L N 0.106 121.339 121.223 0.016 0.000 2.046 85 L HA -0.175 4.168 4.340 0.006 0.000 0.208 85 L C 2.398 179.283 176.870 0.025 0.000 1.077 85 L CA 1.021 55.870 54.840 0.016 0.000 0.747 85 L CB -0.475 41.585 42.059 0.002 0.000 0.896 85 L HN 0.068 nan 8.230 nan 0.000 0.432 86 V N -0.102 119.821 119.914 0.016 0.000 2.332 86 V HA -0.297 3.826 4.120 0.006 0.000 0.248 86 V C 2.407 178.529 176.094 0.045 0.000 1.055 86 V CA 1.791 64.108 62.300 0.029 0.000 1.038 86 V CB -0.489 31.335 31.823 0.003 0.000 0.651 86 V HN 0.462 nan 8.190 nan 0.000 0.450 87 E N -0.111 120.112 120.200 0.039 0.000 2.058 87 E HA -0.270 4.083 4.350 0.006 0.000 0.194 87 E C 2.232 178.863 176.600 0.051 0.000 0.997 87 E CA 1.647 58.072 56.400 0.043 0.000 0.801 87 E CB -0.184 29.537 29.700 0.036 0.000 0.746 87 E HN 0.694 nan 8.360 nan 0.000 0.450 88 E N 0.132 120.361 120.200 0.049 0.000 2.265 88 E HA -0.138 4.216 4.350 0.006 0.000 0.196 88 E C 1.713 178.355 176.600 0.070 0.000 0.996 88 E CA 1.242 57.675 56.400 0.055 0.000 0.832 88 E CB 0.123 29.851 29.700 0.046 0.000 0.756 88 E HN 0.227 nan 8.360 nan 0.000 0.491 89 V N -1.835 118.128 119.914 0.081 0.000 3.271 89 V HA 0.195 4.319 4.120 0.006 0.000 0.327 89 V C 0.293 176.467 176.094 0.133 0.000 1.389 89 V CA -0.327 62.042 62.300 0.115 0.000 1.156 89 V CB 0.473 32.378 31.823 0.136 0.000 1.103 89 V HN -0.144 nan 8.190 nan 0.000 0.453 90 T N 1.993 116.607 114.554 0.101 0.000 2.753 90 T HA 0.415 4.769 4.350 0.006 0.000 0.297 90 T C -0.483 174.271 174.700 0.089 0.000 0.981 90 T CA 0.023 62.177 62.100 0.090 0.000 0.956 90 T CB 1.124 70.031 68.868 0.065 0.000 0.936 90 T HN 0.371 nan 8.240 nan 0.000 0.463 91 D N 2.080 122.540 120.400 0.100 0.000 2.339 91 D HA 0.138 4.781 4.640 0.006 0.000 0.245 91 D C 0.069 176.408 176.300 0.065 0.000 1.115 91 D CA -0.268 53.789 54.000 0.095 0.000 0.917 91 D CB 0.745 41.612 40.800 0.113 0.000 1.192 91 D HN 0.382 nan 8.370 nan 0.000 0.428 92 D N 1.438 121.871 120.400 0.055 0.000 2.422 92 D HA 0.027 4.671 4.640 0.006 0.000 0.227 92 D C 0.397 176.714 176.300 0.028 0.000 1.190 92 D CA -0.289 53.734 54.000 0.037 0.000 0.905 92 D CB 0.523 41.343 40.800 0.033 0.000 1.034 92 D HN 0.028 nan 8.370 nan 0.000 0.507 93 K N 1.561 121.975 120.400 0.023 0.000 2.574 93 K HA -0.040 4.284 4.320 0.006 0.000 0.193 93 K C 1.494 178.098 176.600 0.006 0.000 1.035 93 K CA 0.504 56.799 56.287 0.014 0.000 0.982 93 K CB -0.141 32.365 32.500 0.010 0.000 0.795 93 K HN 0.526 nan 8.250 nan 0.000 0.491 94 T N -2.307 112.251 114.554 0.008 0.000 3.100 94 T HA 0.158 4.512 4.350 0.006 0.000 0.253 94 T C 0.973 175.674 174.700 0.001 0.000 1.118 94 T CA -0.106 61.996 62.100 0.003 0.000 1.058 94 T CB 0.035 68.906 68.868 0.005 0.000 0.953 94 T HN -0.075 nan 8.240 nan 0.000 0.515 95 L N 1.685 122.909 121.223 0.002 0.000 2.379 95 L HA 0.486 4.830 4.340 0.006 0.000 0.269 95 L C -2.310 174.553 176.870 -0.013 0.000 1.084 95 L CA -2.827 52.012 54.840 -0.002 0.000 0.802 95 L CB 0.888 42.949 42.059 0.004 0.000 1.175 95 L HN -0.092 nan 8.230 nan 0.000 0.448 96 P HA 0.005 nan 4.420 nan 0.000 0.268 96 P C 0.173 177.445 177.300 -0.047 0.000 1.208 96 P CA -0.183 62.898 63.100 -0.031 0.000 0.777 96 P CB 0.639 32.321 31.700 -0.031 0.000 0.875 97 K N 1.756 122.117 120.400 -0.064 0.000 2.034 97 K HA -0.220 4.103 4.320 0.006 0.000 0.214 97 K C 1.722 178.237 176.600 -0.142 0.000 1.051 97 K CA 1.565 57.791 56.287 -0.102 0.000 0.931 97 K CB -0.640 31.793 32.500 -0.113 0.000 0.715 97 K HN 0.245 nan 8.250 nan 0.000 0.446 98 L N 1.657 122.806 121.223 -0.123 0.000 2.079 98 L HA -0.190 4.154 4.340 0.006 0.000 0.210 98 L C 2.079 178.896 176.870 -0.089 0.000 1.081 98 L CA 1.995 56.759 54.840 -0.126 0.000 0.752 98 L CB -0.601 41.406 42.059 -0.086 0.000 0.896 98 L HN 0.244 nan 8.230 nan 0.000 0.433 99 E N -0.342 119.825 120.200 -0.054 0.000 2.072 99 E HA -0.181 4.173 4.350 0.006 0.000 0.191 99 E C 2.330 178.925 176.600 -0.008 0.000 0.985 99 E CA 1.267 57.654 56.400 -0.021 0.000 0.801 99 E CB -0.089 29.604 29.700 -0.012 0.000 0.750 99 E HN 0.433 nan 8.360 nan 0.000 0.452 100 R N 0.212 120.695 120.500 -0.028 0.000 2.081 100 R HA -0.098 4.245 4.340 0.006 0.000 0.235 100 R C 2.348 178.664 176.300 0.026 0.000 1.131 100 R CA 1.563 57.664 56.100 0.001 0.000 0.960 100 R CB -0.239 30.048 30.300 -0.021 0.000 0.856 100 R HN 0.126 nan 8.270 nan 0.000 0.436 101 K N 0.442 120.774 120.400 -0.114 0.000 2.057 101 K HA -0.128 4.196 4.320 0.006 0.000 0.207 101 K C 2.201 178.962 176.600 0.268 0.000 1.049 101 K CA 1.269 57.479 56.287 -0.128 0.000 0.931 101 K CB -0.114 31.942 32.500 -0.741 0.000 0.714 101 K HN 0.168 nan 8.250 nan 0.000 0.440 102 R N 0.576 121.144 120.500 0.112 0.000 2.081 102 R HA -0.059 4.285 4.340 0.006 0.000 0.235 102 R C 2.298 178.682 176.300 0.140 0.000 1.131 102 R CA 0.900 57.077 56.100 0.129 0.000 0.960 102 R CB -0.289 30.049 30.300 0.063 0.000 0.856 102 R HN 0.100 nan 8.270 nan 0.000 0.436 103 L N 1.267 122.564 121.223 0.123 0.000 2.046 103 L HA -0.203 4.141 4.340 0.006 0.000 0.208 103 L C 2.370 179.328 176.870 0.146 0.000 1.077 103 L CA 1.803 56.712 54.840 0.116 0.000 0.747 103 L CB -1.023 41.093 42.059 0.095 0.000 0.896 103 L HN 0.343 nan 8.230 nan 0.000 0.432 104 Q N -0.985 118.944 119.800 0.215 0.000 2.084 104 Q HA -0.176 4.167 4.340 0.006 0.000 0.202 104 Q C 2.278 178.341 176.000 0.107 0.000 0.978 104 Q CA 1.405 57.330 55.803 0.203 0.000 0.844 104 Q CB -0.020 28.939 28.738 0.367 0.000 0.898 104 Q HN 0.349 nan 8.270 nan 0.000 0.426 105 V N 1.011 121.004 119.914 0.132 0.000 2.358 105 V HA -0.248 3.876 4.120 0.006 0.000 0.246 105 V C 1.856 177.970 176.094 0.033 0.000 1.047 105 V CA 1.898 64.219 62.300 0.036 0.000 1.035 105 V CB -0.419 31.446 31.823 0.070 0.000 0.658 105 V HN 0.352 nan 8.190 nan 0.000 0.452 106 E N -0.552 119.693 120.200 0.076 0.000 2.072 106 E HA -0.200 4.154 4.350 0.006 0.000 0.191 106 E C 2.342 179.023 176.600 0.136 0.000 0.985 106 E CA 0.965 57.420 56.400 0.093 0.000 0.801 106 E CB -0.092 29.669 29.700 0.101 0.000 0.750 106 E HN 0.523 nan 8.360 nan 0.000 0.452 107 Q N -0.164 119.711 119.800 0.126 0.000 2.311 107 Q HA 0.023 4.367 4.340 0.006 0.000 0.203 107 Q C 2.106 178.153 176.000 0.078 0.000 0.954 107 Q CA 0.730 56.625 55.803 0.152 0.000 0.885 107 Q CB 0.071 28.879 28.738 0.117 0.000 0.963 107 Q HN 0.215 nan 8.270 nan 0.000 0.471 108 A N 2.713 125.540 122.820 0.011 0.000 1.869 108 A HA -0.192 4.132 4.320 0.006 0.000 0.218 108 A C -0.259 177.275 177.584 -0.085 0.000 1.203 108 A CA 2.018 54.031 52.037 -0.039 0.000 0.638 108 A CB -1.760 17.197 19.000 -0.072 0.000 0.831 108 A HN 0.306 nan 8.150 nan 0.000 0.450 109 P HA -0.162 nan 4.420 nan 0.000 0.220 109 P C 0.558 177.687 177.300 -0.284 0.000 1.148 109 P CA 1.370 64.306 63.100 -0.275 0.000 0.803 109 P CB -0.411 31.054 31.700 -0.391 0.000 0.782 110 H N -0.949 118.122 119.070 0.003 0.000 2.539 110 H HA 0.238 4.797 4.556 0.006 0.000 0.267 110 H C 0.721 176.054 175.328 0.008 0.000 0.982 110 H CA 0.122 56.173 56.048 0.006 0.000 1.146 110 H CB -0.143 29.625 29.762 0.009 0.000 1.382 110 H HN 0.135 nan 8.280 nan 0.000 0.577 111 S N 1.219 116.963 115.700 0.074 0.000 2.593 111 S HA 0.148 4.622 4.470 0.006 0.000 0.269 111 S C 0.805 175.427 174.600 0.035 0.000 1.334 111 S CA -0.567 57.665 58.200 0.053 0.000 1.015 111 S CB 1.288 64.507 63.200 0.031 0.000 0.912 111 S HN 0.477 nan 8.310 nan 0.000 0.541 112 S N 1.777 117.495 115.700 0.031 0.000 2.600 112 S HA 0.236 4.710 4.470 0.006 0.000 0.265 112 S C -2.109 172.498 174.600 0.011 0.000 1.325 112 S CA -1.035 57.178 58.200 0.022 0.000 1.002 112 S CB 0.044 63.256 63.200 0.021 0.000 0.921 112 S HN 0.333 nan 8.310 nan 0.000 0.554 113 P HA -0.020 nan 4.420 nan 0.000 0.216 113 P C 1.738 179.036 177.300 -0.003 0.000 1.153 113 P CA 1.740 64.841 63.100 0.000 0.000 0.858 113 P CB -0.496 31.204 31.700 0.001 0.000 0.789 114 G N -0.001 108.799 108.800 -0.001 0.000 2.421 114 G HA2 -0.265 3.699 3.960 0.006 0.000 0.216 114 G HA3 -0.265 3.699 3.960 0.006 0.000 0.216 114 G C 1.663 176.558 174.900 -0.008 0.000 1.171 114 G CA 0.997 46.094 45.100 -0.006 0.000 0.775 114 G HN 0.328 nan 8.290 nan 0.000 0.543 115 A N 0.606 123.427 122.820 0.001 0.000 1.933 115 A HA 0.027 4.351 4.320 0.006 0.000 0.218 115 A C 2.296 179.878 177.584 -0.003 0.000 1.175 115 A CA 1.899 53.939 52.037 0.005 0.000 0.628 115 A CB -0.309 18.703 19.000 0.021 0.000 0.814 115 A HN 0.388 nan 8.150 nan 0.000 0.444 116 K N -0.453 119.943 120.400 -0.006 0.000 2.097 116 K HA -0.014 4.310 4.320 0.006 0.000 0.206 116 K C 1.818 178.405 176.600 -0.023 0.000 1.049 116 K CA 1.181 57.459 56.287 -0.014 0.000 0.933 116 K CB -0.337 32.154 32.500 -0.015 0.000 0.717 116 K HN 0.462 nan 8.250 nan 0.000 0.442 117 L N 0.480 121.688 121.223 -0.024 0.000 2.017 117 L HA -0.200 4.143 4.340 0.006 0.000 0.208 117 L C 2.325 179.163 176.870 -0.053 0.000 1.073 117 L CA 0.997 55.817 54.840 -0.033 0.000 0.745 117 L CB -0.438 41.603 42.059 -0.029 0.000 0.894 117 L HN -0.015 nan 8.230 nan 0.000 0.432 118 V N -0.163 119.715 119.914 -0.060 0.000 2.343 118 V HA -0.289 3.835 4.120 0.006 0.000 0.247 118 V C 2.433 178.463 176.094 -0.106 0.000 1.051 118 V CA 1.739 63.977 62.300 -0.103 0.000 1.036 118 V CB -0.561 31.210 31.823 -0.086 0.000 0.654 118 V HN 0.420 nan 8.190 nan 0.000 0.451 119 K N -0.206 120.164 120.400 -0.050 0.000 2.097 119 K HA -0.099 4.225 4.320 0.006 0.000 0.206 119 K C 2.117 178.694 176.600 -0.038 0.000 1.049 119 K CA 1.268 57.537 56.287 -0.029 0.000 0.933 119 K CB -0.293 32.199 32.500 -0.013 0.000 0.717 119 K HN 0.355 nan 8.250 nan 0.000 0.442 120 L N 0.493 121.692 121.223 -0.040 0.000 2.017 120 L HA -0.181 4.162 4.340 0.006 0.000 0.208 120 L C 2.616 179.464 176.870 -0.037 0.000 1.073 120 L CA 1.243 56.064 54.840 -0.032 0.000 0.745 120 L CB -0.578 41.467 42.059 -0.024 0.000 0.894 120 L HN 0.202 nan 8.230 nan 0.000 0.432 121 A N -0.169 122.616 122.820 -0.059 0.000 1.933 121 A HA -0.291 4.033 4.320 0.006 0.000 0.218 121 A C 1.930 179.479 177.584 -0.058 0.000 1.175 121 A CA 2.112 54.109 52.037 -0.067 0.000 0.628 121 A CB -0.656 18.278 19.000 -0.110 0.000 0.814 121 A HN 0.502 nan 8.150 nan 0.000 0.444 122 D N -0.573 119.771 120.400 -0.093 0.000 2.097 122 D HA -0.155 4.488 4.640 0.006 0.000 0.195 122 D C 1.943 178.321 176.300 0.131 0.000 0.989 122 D CA 1.422 55.409 54.000 -0.022 0.000 0.827 122 D CB 0.000 40.780 40.800 -0.034 0.000 0.966 122 D HN 0.161 nan 8.370 nan 0.000 0.456 123 K N -0.067 120.374 120.400 0.069 0.000 2.057 123 K HA -0.108 4.216 4.320 0.006 0.000 0.207 123 K C 2.134 178.747 176.600 0.021 0.000 1.049 123 K CA 0.465 56.792 56.287 0.066 0.000 0.931 123 K CB -0.757 31.736 32.500 -0.011 0.000 0.714 123 K HN 0.255 nan 8.250 nan 0.000 0.440 124 L N 0.467 121.686 121.223 -0.007 0.000 2.046 124 L HA -0.189 4.155 4.340 0.006 0.000 0.208 124 L C 2.320 179.189 176.870 -0.003 0.000 1.077 124 L CA 1.628 56.440 54.840 -0.047 0.000 0.747 124 L CB -0.794 41.242 42.059 -0.038 0.000 0.896 124 L HN 0.162 nan 8.230 nan 0.000 0.432 125 Y N 0.356 120.625 120.300 -0.052 0.000 2.145 125 Y HA -0.248 4.306 4.550 0.007 0.000 0.286 125 Y C 2.413 178.300 175.900 -0.023 0.000 1.145 125 Y CA 2.088 60.170 58.100 -0.030 0.000 1.148 125 Y CB -0.300 38.150 38.460 -0.016 0.000 0.981 125 Y HN 0.341 nan 8.280 nan 0.000 0.507 126 N N 0.358 119.196 118.700 0.230 0.000 2.188 126 N HA -0.158 4.586 4.740 0.006 0.000 0.184 126 N C 1.932 177.342 175.510 -0.168 0.000 1.018 126 N CA 1.645 54.720 53.050 0.042 0.000 0.858 126 N CB -0.489 38.063 38.487 0.109 0.000 0.989 126 N HN 0.416 nan 8.380 nan 0.000 0.426 127 L N 0.698 121.813 121.223 -0.179 0.000 2.056 127 L HA -0.054 4.290 4.340 0.006 0.000 0.207 127 L C 2.446 179.262 176.870 -0.091 0.000 1.078 127 L CA 0.947 55.589 54.840 -0.331 0.000 0.749 127 L CB -0.286 41.462 42.059 -0.519 0.000 0.901 127 L HN 0.091 nan 8.230 nan 0.000 0.433 128 R N -0.098 120.325 120.500 -0.127 0.000 2.096 128 R HA -0.186 4.158 4.340 0.006 0.000 0.235 128 R C 1.927 178.127 176.300 -0.166 0.000 1.127 128 R CA 1.638 57.665 56.100 -0.122 0.000 0.968 128 R CB -0.308 29.882 30.300 -0.185 0.000 0.861 128 R HN 0.268 nan 8.270 nan 0.000 0.440 129 D N 0.497 120.738 120.400 -0.265 0.000 2.144 129 D HA -0.084 4.560 4.640 0.006 0.000 0.200 129 D C 1.806 177.998 176.300 -0.180 0.000 0.978 129 D CA 0.870 54.707 54.000 -0.270 0.000 0.833 129 D CB 0.087 40.694 40.800 -0.320 0.000 0.961 129 D HN 0.096 nan 8.370 nan 0.000 0.470 130 L N 0.011 121.147 121.223 -0.145 0.000 2.093 130 L HA -0.107 4.237 4.340 0.006 0.000 0.208 130 L C 2.048 178.940 176.870 0.037 0.000 1.085 130 L CA 1.042 55.842 54.840 -0.066 0.000 0.755 130 L CB -0.430 41.657 42.059 0.047 0.000 0.904 130 L HN 0.107 nan 8.230 nan 0.000 0.435 131 N N -0.606 118.146 118.700 0.086 0.000 2.309 131 N HA -0.183 4.560 4.740 0.006 0.000 0.182 131 N C 1.967 177.470 175.510 -0.011 0.000 1.018 131 N CA 0.521 53.605 53.050 0.056 0.000 0.876 131 N CB 0.058 38.592 38.487 0.078 0.000 0.972 131 N HN 0.242 nan 8.380 nan 0.000 0.434 132 R N -0.164 120.307 120.500 -0.048 0.000 2.080 132 R HA 0.094 4.438 4.340 0.006 0.000 0.222 132 R C -0.263 175.999 176.300 -0.065 0.000 1.107 132 R CA 0.753 56.813 56.100 -0.066 0.000 0.980 132 R CB 0.172 30.411 30.300 -0.102 0.000 0.879 132 R HN 0.205 nan 8.270 nan 0.000 0.439 133 C N 0.743 119.993 119.300 -0.082 0.000 2.752 133 C HA 0.409 4.873 4.460 0.006 0.000 0.360 133 C C -0.695 174.230 174.990 -0.109 0.000 1.081 133 C CA -0.660 58.308 59.018 -0.084 0.000 1.272 133 C CB 1.398 29.081 27.740 -0.094 0.000 1.754 133 C HN 0.424 nan 8.230 nan 0.000 0.483 134 T N 7.757 122.267 114.554 -0.074 0.000 2.814 134 T HA 0.318 4.671 4.350 0.006 0.000 0.297 134 T C -2.379 172.226 174.700 -0.159 0.000 0.956 134 T CA 0.010 62.066 62.100 -0.074 0.000 1.123 134 T CB 0.746 69.630 68.868 0.027 0.000 0.902 134 T HN 0.625 nan 8.240 nan 0.000 0.528 135 P HA 0.072 nan 4.420 nan 0.000 0.268 135 P C 0.062 177.244 177.300 -0.197 0.000 1.208 135 P CA -0.364 62.422 63.100 -0.523 0.000 0.777 135 P CB 0.433 31.285 31.700 -1.414 0.000 0.875 136 E N 1.512 121.656 120.200 -0.093 0.000 2.480 136 E HA 0.128 4.482 4.350 0.006 0.000 0.258 136 E C 1.441 178.156 176.600 0.192 0.000 0.984 136 E CA 1.182 57.609 56.400 0.045 0.000 0.930 136 E CB -0.303 29.416 29.700 0.031 0.000 0.936 136 E HN 0.812 nan 8.360 nan 0.000 0.466 137 G N 2.909 111.827 108.800 0.197 0.000 2.148 137 G HA2 -0.258 3.706 3.960 0.006 0.000 0.254 137 G HA3 -0.258 3.706 3.960 0.006 0.000 0.254 137 G C -0.511 174.583 174.900 0.324 0.000 0.981 137 G CA -0.066 45.169 45.100 0.225 0.000 0.670 137 G HN 0.418 nan 8.290 nan 0.000 0.528 138 W N 1.846 123.165 121.300 0.031 0.000 2.433 138 W HA 0.680 5.344 4.660 0.007 0.000 0.315 138 W C 0.933 177.489 176.519 0.061 0.000 1.087 138 W CA -0.418 56.955 57.345 0.047 0.000 1.205 138 W CB 1.374 30.861 29.460 0.044 0.000 1.288 138 W HN 0.487 nan 8.180 nan 0.000 0.504 139 S N 1.068 116.901 115.700 0.222 0.000 2.652 139 S HA 0.244 4.717 4.470 0.006 0.000 0.270 139 S C 0.789 175.538 174.600 0.247 0.000 1.243 139 S CA -0.530 57.798 58.200 0.212 0.000 0.999 139 S CB 1.442 64.754 63.200 0.187 0.000 0.973 139 S HN 0.614 nan 8.310 nan 0.000 0.544 140 E N 0.314 120.635 120.200 0.201 0.000 2.153 140 E HA -0.186 4.168 4.350 0.006 0.000 0.194 140 E C 1.478 178.110 176.600 0.053 0.000 0.988 140 E CA 1.541 57.993 56.400 0.086 0.000 0.811 140 E CB -0.357 29.313 29.700 -0.050 0.000 0.746 140 E HN 0.792 nan 8.360 nan 0.000 0.466 141 H N 0.189 119.303 119.070 0.074 0.000 2.389 141 H HA -0.034 4.525 4.556 0.006 0.000 0.299 141 H C 2.052 177.428 175.328 0.080 0.000 1.081 141 H CA 1.331 57.416 56.048 0.062 0.000 1.345 141 H CB -0.113 29.666 29.762 0.028 0.000 1.393 141 H HN -0.005 nan 8.280 nan 0.000 0.520 142 R N 0.632 121.246 120.500 0.190 0.000 2.096 142 R HA -0.103 4.241 4.340 0.006 0.000 0.235 142 R C 1.820 178.278 176.300 0.264 0.000 1.127 142 R CA 1.087 57.221 56.100 0.057 0.000 0.968 142 R CB -0.199 29.977 30.300 -0.207 0.000 0.861 142 R HN 0.167 nan 8.270 nan 0.000 0.440 143 V N 0.838 120.999 119.914 0.412 0.000 2.295 143 V HA -0.255 3.869 4.120 0.006 0.000 0.246 143 V C 2.365 178.786 176.094 0.545 0.000 1.049 143 V CA 2.078 64.707 62.300 0.549 0.000 1.024 143 V CB -0.612 31.438 31.823 0.378 0.000 0.648 143 V HN 0.378 nan 8.190 nan 0.000 0.447 144 Q N 0.457 120.445 119.800 0.312 0.000 2.135 144 Q HA -0.240 4.103 4.340 0.006 0.000 0.204 144 Q C 2.192 178.400 176.000 0.346 0.000 0.981 144 Q CA 2.238 58.191 55.803 0.250 0.000 0.856 144 Q CB -0.424 28.369 28.738 0.092 0.000 0.902 144 Q HN 0.727 nan 8.270 nan 0.000 0.425 145 E N -1.377 119.004 120.200 0.302 0.000 2.077 145 E HA -0.239 4.114 4.350 0.006 0.000 0.193 145 E C 1.759 178.579 176.600 0.367 0.000 0.989 145 E CA 1.136 57.691 56.400 0.257 0.000 0.800 145 E CB -0.320 29.470 29.700 0.150 0.000 0.746 145 E HN 0.584 nan 8.360 nan 0.000 0.452 146 Y N -0.096 120.427 120.300 0.372 0.000 2.145 146 Y HA -0.252 4.301 4.550 0.006 0.000 0.286 146 Y C 1.890 178.076 175.900 0.476 0.000 1.145 146 Y CA 1.968 60.351 58.100 0.471 0.000 1.148 146 Y CB -0.342 38.437 38.460 0.533 0.000 0.981 146 Y HN 0.048 nan 8.280 nan 0.000 0.507 147 F N 0.876 121.141 119.950 0.526 0.000 2.134 147 F HA -0.209 4.322 4.527 0.006 0.000 0.299 147 F C 2.303 178.279 175.800 0.294 0.000 1.097 147 F CA 2.020 60.297 58.000 0.462 0.000 1.264 147 F CB -0.535 38.701 39.000 0.393 0.000 1.001 147 F HN 0.148 nan 8.300 nan 0.000 0.479 148 E N -1.206 119.225 120.200 0.386 0.000 2.051 148 E HA -0.288 4.066 4.350 0.006 0.000 0.192 148 E C 1.995 178.662 176.600 0.112 0.000 0.991 148 E CA 1.549 58.060 56.400 0.184 0.000 0.799 148 E CB -0.628 29.172 29.700 0.168 0.000 0.748 148 E HN 0.587 nan 8.360 nan 0.000 0.449 149 W N 1.822 123.108 121.300 -0.023 0.000 2.355 149 W HA -0.138 4.525 4.660 0.005 0.000 0.309 149 W C 2.376 178.819 176.519 -0.127 0.000 1.206 149 W CA 1.892 59.178 57.345 -0.098 0.000 1.284 149 W CB -0.499 28.871 29.460 -0.150 0.000 1.145 149 W HN 0.015 nan 8.180 nan 0.000 0.502 150 A N 1.092 123.687 122.820 -0.375 0.000 1.917 150 A HA -0.126 4.198 4.320 0.006 0.000 0.219 150 A C 2.176 179.573 177.584 -0.311 0.000 1.182 150 A CA 2.975 54.713 52.037 -0.498 0.000 0.633 150 A CB -1.595 17.355 19.000 -0.083 0.000 0.819 150 A HN 0.512 nan 8.150 nan 0.000 0.448 151 A N -1.016 121.560 122.820 -0.407 0.000 1.908 151 A HA -0.213 4.111 4.320 0.006 0.000 0.218 151 A C 2.114 179.424 177.584 -0.457 0.000 1.181 151 A CA 1.666 53.195 52.037 -0.846 0.000 0.627 151 A CB -0.520 17.936 19.000 -0.906 0.000 0.818 151 A HN 0.572 nan 8.150 nan 0.000 0.445 152 Q N -0.266 119.330 119.800 -0.340 0.000 2.096 152 Q HA -0.139 4.205 4.340 0.006 0.000 0.204 152 Q C 2.334 178.177 176.000 -0.262 0.000 0.982 152 Q CA 1.780 57.439 55.803 -0.240 0.000 0.850 152 Q CB -0.722 27.927 28.738 -0.148 0.000 0.901 152 Q HN 0.535 nan 8.270 nan 0.000 0.422 153 V N 0.387 120.061 119.914 -0.400 0.000 2.270 153 V HA -0.181 3.942 4.120 0.006 0.000 0.245 153 V C 2.517 178.483 176.094 -0.213 0.000 1.043 153 V CA 1.293 63.387 62.300 -0.344 0.000 1.014 153 V CB -0.668 30.823 31.823 -0.553 0.000 0.645 153 V HN 0.084 nan 8.190 nan 0.000 0.447 154 V N 0.200 120.005 119.914 -0.182 0.000 2.392 154 V HA -0.314 3.810 4.120 0.006 0.000 0.249 154 V C 2.450 178.501 176.094 -0.072 0.000 1.059 154 V CA 2.304 64.566 62.300 -0.064 0.000 1.051 154 V CB -0.766 31.121 31.823 0.106 0.000 0.658 154 V HN 0.572 nan 8.190 nan 0.000 0.455 155 K N 0.328 120.654 120.400 -0.122 0.000 2.152 155 K HA -0.163 4.160 4.320 0.006 0.000 0.206 155 K C 1.943 178.492 176.600 -0.084 0.000 1.048 155 K CA 1.583 57.809 56.287 -0.101 0.000 0.933 155 K CB -0.397 32.029 32.500 -0.125 0.000 0.721 155 K HN 0.545 nan 8.250 nan 0.000 0.447 156 G N 0.103 108.845 108.800 -0.097 0.000 2.777 156 G HA2 -0.003 3.961 3.960 0.006 0.000 0.211 156 G HA3 -0.003 3.961 3.960 0.006 0.000 0.211 156 G C 1.120 175.970 174.900 -0.083 0.000 1.149 156 G CA -0.067 44.975 45.100 -0.096 0.000 0.785 156 G HN 0.193 nan 8.290 nan 0.000 0.536 157 L N -0.064 121.119 121.223 -0.066 0.000 2.607 157 L HA 0.237 4.581 4.340 0.006 0.000 0.228 157 L C 1.056 177.907 176.870 -0.031 0.000 1.123 157 L CA -0.219 54.593 54.840 -0.047 0.000 0.890 157 L CB -0.045 41.989 42.059 -0.041 0.000 1.103 157 L HN 0.165 nan 8.230 nan 0.000 0.468 158 Q N 0.630 120.412 119.800 -0.030 0.000 2.428 158 Q HA 0.194 4.538 4.340 0.006 0.000 0.276 158 Q C 1.102 177.092 176.000 -0.017 0.000 1.059 158 Q CA 0.920 56.713 55.803 -0.017 0.000 0.923 158 Q CB 0.286 29.014 28.738 -0.017 0.000 1.283 158 Q HN 0.351 nan 8.270 nan 0.000 0.447 159 G N 1.041 109.836 108.800 -0.008 0.000 2.149 159 G HA2 -0.245 3.718 3.960 0.006 0.000 0.235 159 G HA3 -0.245 3.718 3.960 0.006 0.000 0.235 159 G C 0.458 175.354 174.900 -0.008 0.000 1.018 159 G CA 0.371 45.466 45.100 -0.008 0.000 0.728 159 G HN 0.624 nan 8.290 nan 0.000 0.508 160 T N -1.429 113.121 114.554 -0.007 0.000 3.085 160 T HA 0.244 4.597 4.350 0.006 0.000 0.241 160 T C 0.646 175.343 174.700 -0.005 0.000 0.988 160 T CA 0.969 63.065 62.100 -0.007 0.000 1.117 160 T CB 0.416 69.277 68.868 -0.011 0.000 0.978 160 T HN 0.500 nan 8.240 nan 0.000 0.454 161 N N 0.636 119.334 118.700 -0.003 0.000 2.572 161 N HA 0.313 5.057 4.740 0.006 0.000 0.287 161 N C 0.378 175.889 175.510 0.002 0.000 1.136 161 N CA -0.473 52.576 53.050 -0.002 0.000 0.900 161 N CB 1.358 39.842 38.487 -0.005 0.000 1.484 161 N HN -0.085 nan 8.380 nan 0.000 0.526 162 R N 1.908 122.410 120.500 0.003 0.000 2.091 162 R HA -0.190 4.154 4.340 0.006 0.000 0.238 162 R C 0.888 177.192 176.300 0.006 0.000 1.136 162 R CA 2.044 58.148 56.100 0.006 0.000 0.959 162 R CB 0.148 30.451 30.300 0.004 0.000 0.856 162 R HN 0.645 nan 8.270 nan 0.000 0.437 163 Q N 0.444 120.245 119.800 0.002 0.000 2.030 163 Q HA -0.144 4.200 4.340 0.006 0.000 0.204 163 Q C 2.179 178.179 176.000 -0.001 0.000 0.986 163 Q CA 1.828 57.630 55.803 -0.001 0.000 0.843 163 Q CB -0.262 28.475 28.738 -0.003 0.000 0.904 163 Q HN 0.363 nan 8.270 nan 0.000 0.420 164 L N 0.183 121.405 121.223 -0.002 0.000 2.056 164 L HA -0.177 4.166 4.340 0.006 0.000 0.207 164 L C 2.208 179.082 176.870 0.007 0.000 1.078 164 L CA 1.289 56.126 54.840 -0.004 0.000 0.749 164 L CB -0.416 41.638 42.059 -0.009 0.000 0.901 164 L HN 0.288 nan 8.230 nan 0.000 0.433 165 E N 0.007 120.219 120.200 0.019 0.000 2.106 165 E HA -0.206 4.148 4.350 0.006 0.000 0.192 165 E C 2.113 178.748 176.600 0.057 0.000 0.984 165 E CA 0.990 57.415 56.400 0.042 0.000 0.806 165 E CB 0.051 29.772 29.700 0.035 0.000 0.750 165 E HN 0.481 nan 8.360 nan 0.000 0.458 166 E N 0.447 120.672 120.200 0.041 0.000 2.047 166 E HA -0.169 4.185 4.350 0.006 0.000 0.191 166 E C 2.140 178.778 176.600 0.064 0.000 0.987 166 E CA 0.799 57.230 56.400 0.052 0.000 0.799 166 E CB -0.099 29.618 29.700 0.028 0.000 0.752 166 E HN 0.213 nan 8.360 nan 0.000 0.449 167 A N 1.363 124.199 122.820 0.026 0.000 1.883 167 A HA -0.192 4.132 4.320 0.006 0.000 0.217 167 A C 2.218 179.812 177.584 0.017 0.000 1.186 167 A CA 1.204 53.249 52.037 0.013 0.000 0.624 167 A CB -0.758 18.230 19.000 -0.020 0.000 0.822 167 A HN 0.132 nan 8.150 nan 0.000 0.444 168 L N -0.687 120.524 121.223 -0.019 0.000 2.017 168 L HA -0.217 4.127 4.340 0.006 0.000 0.208 168 L C 2.664 179.526 176.870 -0.014 0.000 1.073 168 L CA 2.016 56.777 54.840 -0.131 0.000 0.745 168 L CB -0.393 41.642 42.059 -0.039 0.000 0.894 168 L HN 0.482 nan 8.230 nan 0.000 0.432 169 K N -0.946 119.560 120.400 0.176 0.000 2.063 169 K HA -0.270 4.054 4.320 0.006 0.000 0.208 169 K C 2.313 179.036 176.600 0.205 0.000 1.048 169 K CA 1.443 57.888 56.287 0.263 0.000 0.928 169 K CB -0.211 32.394 32.500 0.175 0.000 0.713 169 K HN 0.382 nan 8.250 nan 0.000 0.442 170 H N 0.766 119.873 119.070 0.063 0.000 2.321 170 H HA -0.087 4.473 4.556 0.006 0.000 0.300 170 H C 2.057 177.408 175.328 0.039 0.000 1.087 170 H CA 1.756 57.830 56.048 0.043 0.000 1.319 170 H CB 0.024 29.794 29.762 0.014 0.000 1.379 170 H HN 0.201 nan 8.280 nan 0.000 0.501 171 L N -0.273 120.988 121.223 0.064 0.000 2.093 171 L HA -0.176 4.167 4.340 0.006 0.000 0.208 171 L C 2.568 179.476 176.870 0.065 0.000 1.085 171 L CA 0.759 55.612 54.840 0.021 0.000 0.755 171 L CB -0.534 41.511 42.059 -0.023 0.000 0.904 171 L HN 0.158 nan 8.230 nan 0.000 0.435 172 F N 0.449 120.486 119.950 0.145 0.000 2.146 172 F HA -0.155 4.376 4.527 0.006 0.000 0.298 172 F C 2.563 178.382 175.800 0.031 0.000 1.096 172 F CA 1.033 59.120 58.000 0.144 0.000 1.275 172 F CB -0.539 38.527 39.000 0.109 0.000 1.008 172 F HN -0.098 nan 8.300 nan 0.000 0.480 173 K N 0.111 120.608 120.400 0.161 0.000 2.103 173 K HA -0.159 4.164 4.320 0.006 0.000 0.207 173 K C 1.903 178.479 176.600 -0.040 0.000 1.048 173 K CA 0.951 57.255 56.287 0.027 0.000 0.930 173 K CB -0.566 31.905 32.500 -0.047 0.000 0.716 173 K HN 0.299 nan 8.250 nan 0.000 0.444 174 Q N 0.196 119.939 119.800 -0.094 0.000 2.291 174 Q HA -0.113 4.231 4.340 0.006 0.000 0.206 174 Q C 1.032 176.978 176.000 -0.090 0.000 0.976 174 Q CA 1.110 56.845 55.803 -0.114 0.000 0.875 174 Q CB -0.114 28.546 28.738 -0.129 0.000 0.927 174 Q HN 0.282 nan 8.270 nan 0.000 0.450 175 R N -0.699 119.764 120.500 -0.062 0.000 2.633 175 R HA 0.265 4.608 4.340 0.006 0.000 0.348 175 R C 0.521 176.813 176.300 -0.014 0.000 1.100 175 R CA 0.353 56.402 56.100 -0.086 0.000 1.068 175 R CB 0.464 30.643 30.300 -0.201 0.000 1.351 175 R HN 0.269 nan 8.270 nan 0.000 0.575 176 G N 1.235 110.034 108.800 -0.003 0.000 2.168 176 G HA2 -0.288 3.676 3.960 0.006 0.000 0.257 176 G HA3 -0.288 3.676 3.960 0.006 0.000 0.257 176 G C -0.015 174.900 174.900 0.024 0.000 0.997 176 G CA 0.113 45.217 45.100 0.006 0.000 0.708 176 G HN 0.231 nan 8.290 nan 0.000 0.520 177 L N 0.676 121.935 121.223 0.061 0.000 2.307 177 L HA 0.606 4.949 4.340 0.006 0.000 0.284 177 L C 0.162 177.047 176.870 0.025 0.000 1.023 177 L CA -0.738 54.121 54.840 0.032 0.000 0.810 177 L CB 2.094 44.181 42.059 0.047 0.000 1.231 177 L HN 0.063 nan 8.230 nan 0.000 0.423 178 T N 4.608 119.142 114.554 -0.033 0.000 2.771 178 T HA 0.547 4.901 4.350 0.006 0.000 0.281 178 T C 0.182 174.838 174.700 -0.073 0.000 0.982 178 T CA -0.397 61.691 62.100 -0.021 0.000 0.978 178 T CB 0.965 69.825 68.868 -0.014 0.000 0.930 178 T HN 0.632 nan 8.240 nan 0.000 0.447 179 I N 0.000 120.552 120.570 -0.030 0.000 2.984 179 I HA 0.000 4.174 4.170 0.006 0.000 0.288 179 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 179 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494