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 1o23_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.862 176.870 -0.013 0.000 1.165 131 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 131 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 132 T N 0.007 114.555 114.554 -0.010 0.000 2.882 132 T HA 0.801 5.157 4.350 0.010 0.000 0.287 132 T C 0.683 175.375 174.700 -0.012 0.000 0.992 132 T CA 0.318 62.412 62.100 -0.010 0.000 1.076 132 T CB 1.907 70.772 68.868 -0.005 0.000 0.961 132 T HN 0.534 nan 8.240 nan 0.000 0.490 133 A N 2.087 124.897 122.820 -0.018 0.000 2.547 133 A HA 0.354 4.680 4.320 0.010 0.000 0.233 133 A C 0.932 178.506 177.584 -0.016 0.000 1.067 133 A CA -0.597 51.424 52.037 -0.026 0.000 0.763 133 A CB -0.691 18.287 19.000 -0.037 0.000 1.007 133 A HN 1.098 nan 8.150 nan 0.000 0.506 134 c N 3.210 121.798 118.600 -0.019 0.000 2.652 134 c HA 0.446 5.021 4.570 0.010 0.000 0.412 134 c C -1.285 172.808 174.090 0.005 0.000 1.294 134 c CA -0.596 55.736 56.329 0.004 0.000 2.127 134 c CB -0.263 42.259 42.510 0.020 0.000 2.691 134 c HN 0.790 nan 8.230 nan 0.000 0.615 135 P HA 0.036 nan 4.420 nan 0.000 0.270 135 P C 0.743 178.064 177.300 0.036 0.000 1.223 135 P CA 0.194 63.308 63.100 0.023 0.000 0.785 135 P CB 0.558 32.274 31.700 0.027 0.000 0.923 136 E N 0.583 120.807 120.200 0.039 0.000 2.070 136 E HA -0.191 4.165 4.350 0.010 0.000 0.197 136 E C 0.449 177.093 176.600 0.073 0.000 1.004 136 E CA 1.398 57.833 56.400 0.058 0.000 0.805 136 E CB 0.210 29.942 29.700 0.053 0.000 0.744 136 E HN 0.607 nan 8.360 nan 0.000 0.451 137 E N 0.040 120.279 120.200 0.064 0.000 2.171 137 E HA 0.193 4.549 4.350 0.010 0.000 0.271 137 E C -1.133 175.493 176.600 0.043 0.000 0.916 137 E CA -0.307 56.133 56.400 0.066 0.000 0.774 137 E CB 1.465 31.217 29.700 0.087 0.000 1.128 137 E HN -0.111 nan 8.360 nan 0.000 0.403 138 S N 4.475 120.189 115.700 0.022 0.000 2.531 138 S HA 0.164 4.640 4.470 0.010 0.000 0.279 138 S C -1.423 173.173 174.600 -0.006 0.000 1.305 138 S CA -1.229 56.977 58.200 0.009 0.000 1.058 138 S CB 0.855 64.051 63.200 -0.007 0.000 0.899 138 S HN 0.551 nan 8.310 nan 0.000 0.493 139 P HA 0.029 nan 4.420 nan 0.000 0.233 139 P C 0.976 178.270 177.300 -0.010 0.000 1.167 139 P CA 0.581 63.684 63.100 0.005 0.000 0.770 139 P CB 0.061 31.768 31.700 0.013 0.000 0.837 140 L N -1.363 119.847 121.223 -0.022 0.000 2.554 140 L HA 0.040 4.386 4.340 0.010 0.000 0.226 140 L C 0.824 177.654 176.870 -0.067 0.000 1.137 140 L CA -0.275 54.544 54.840 -0.035 0.000 0.863 140 L CB -0.585 41.456 42.059 -0.031 0.000 0.985 140 L HN -0.059 nan 8.230 nan 0.000 0.451 141 L N -0.328 120.833 121.223 -0.102 0.000 2.514 141 L HA -0.065 4.281 4.340 0.010 0.000 0.280 141 L C 1.094 177.898 176.870 -0.111 0.000 1.223 141 L CA 0.760 55.493 54.840 -0.178 0.000 0.864 141 L CB 0.820 42.645 42.059 -0.389 0.000 1.118 141 L HN -0.191 nan 8.230 nan 0.000 0.494 142 V N 1.387 121.238 119.914 -0.105 0.000 3.635 142 V HA 0.420 4.546 4.120 0.010 0.000 0.266 142 V C 1.116 177.217 176.094 0.013 0.000 1.316 142 V CA 0.878 63.155 62.300 -0.039 0.000 1.060 142 V CB -0.037 31.757 31.823 -0.047 0.000 0.820 142 V HN 1.148 nan 8.190 nan 0.000 0.447 143 G N 1.578 110.397 108.800 0.032 0.000 2.512 143 G HA2 -0.168 3.798 3.960 0.010 0.000 0.240 143 G HA3 -0.168 3.798 3.960 0.010 0.000 0.240 143 G C -2.513 172.421 174.900 0.056 0.000 1.246 143 G CA -0.243 44.957 45.100 0.167 0.000 0.919 143 G HN 0.287 nan 8.290 nan 0.000 0.577 144 P HA 0.328 nan 4.420 nan 0.000 0.266 144 P C -0.224 177.052 177.300 -0.041 0.000 1.193 144 P CA 0.759 63.843 63.100 -0.027 0.000 0.770 144 P CB 0.364 32.036 31.700 -0.047 0.000 0.836 145 M N 1.382 120.943 119.600 -0.065 0.000 2.550 145 M HA 0.357 4.843 4.480 0.010 0.000 0.292 145 M C -0.512 175.737 176.300 -0.085 0.000 1.221 145 M CA -1.210 54.050 55.300 -0.067 0.000 0.873 145 M CB 2.177 34.731 32.600 -0.076 0.000 1.727 145 M HN 0.077 nan 8.290 nan 0.000 0.459 146 L N 3.439 124.627 121.223 -0.058 0.000 2.313 146 L HA 0.479 4.825 4.340 0.010 0.000 0.282 146 L C -1.277 175.525 176.870 -0.113 0.000 1.092 146 L CA 0.098 54.897 54.840 -0.068 0.000 0.831 146 L CB 0.250 42.297 42.059 -0.020 0.000 1.159 146 L HN 0.434 nan 8.230 nan 0.000 0.442 147 I N 5.652 126.074 120.570 -0.247 0.000 2.418 147 I HA 0.466 4.642 4.170 0.010 0.000 0.287 147 I C -0.363 175.401 176.117 -0.588 0.000 1.008 147 I CA -0.389 60.589 61.300 -0.536 0.000 1.104 147 I CB 1.415 39.020 38.000 -0.659 0.000 1.264 147 I HN 0.733 nan 8.210 nan 0.000 0.438 148 E N 5.005 124.827 120.200 -0.630 0.000 2.392 148 E HA 0.534 4.890 4.350 0.010 0.000 0.279 148 E C -1.717 174.393 176.600 -0.817 0.000 0.964 148 E CA -0.689 55.297 56.400 -0.691 0.000 0.777 148 E CB 2.011 31.570 29.700 -0.236 0.000 1.249 148 E HN 0.309 nan 8.360 nan 0.000 0.449 149 F N 1.678 121.518 119.950 -0.183 0.000 2.739 149 F HA 0.302 4.835 4.527 0.010 0.000 0.345 149 F C 0.756 176.512 175.800 -0.072 0.000 1.373 149 F CA -0.621 57.101 58.000 -0.462 0.000 1.160 149 F CB 0.220 38.834 39.000 -0.642 0.000 1.137 149 F HN 0.374 nan 8.300 nan 0.000 0.524 150 N N 0.564 119.351 118.700 0.146 0.000 2.571 150 N HA 0.168 4.913 4.740 0.010 0.000 0.195 150 N C 0.515 176.137 175.510 0.187 0.000 1.040 150 N CA 0.223 53.367 53.050 0.156 0.000 0.890 150 N CB 0.682 39.216 38.487 0.078 0.000 1.233 150 N HN 0.250 nan 8.380 nan 0.000 0.435 151 I N 3.652 124.320 120.570 0.164 0.000 2.505 151 I HA 0.149 4.325 4.170 0.010 0.000 0.287 151 I C -2.056 174.126 176.117 0.109 0.000 1.104 151 I CA -1.409 59.953 61.300 0.104 0.000 1.387 151 I CB 0.207 38.234 38.000 0.044 0.000 1.404 151 I HN -0.162 nan 8.210 nan 0.000 0.528 152 P HA -0.010 nan 4.420 nan 0.000 0.266 152 P C -0.546 176.633 177.300 -0.201 0.000 1.193 152 P CA -0.103 62.960 63.100 -0.062 0.000 0.770 152 P CB 0.644 32.320 31.700 -0.040 0.000 0.836 153 V N 0.943 120.649 119.914 -0.346 0.000 2.769 153 V HA 0.564 4.690 4.120 0.010 0.000 0.312 153 V C -0.938 175.012 176.094 -0.240 0.000 1.058 153 V CA -0.645 61.417 62.300 -0.397 0.000 0.952 153 V CB 2.093 33.548 31.823 -0.612 0.000 1.019 153 V HN 0.488 nan 8.190 nan 0.000 0.445 154 D N 4.331 124.622 120.400 -0.182 0.000 2.462 154 D HA 0.302 4.948 4.640 0.010 0.000 0.245 154 D C 1.044 177.308 176.300 -0.060 0.000 1.122 154 D CA -0.392 53.548 54.000 -0.099 0.000 0.864 154 D CB 1.724 42.479 40.800 -0.074 0.000 1.098 154 D HN 0.654 nan 8.370 nan 0.000 0.541 155 L N 2.932 124.132 121.223 -0.038 0.000 2.137 155 L HA -0.225 4.121 4.340 0.010 0.000 0.213 155 L C 2.260 179.135 176.870 0.008 0.000 1.085 155 L CA 0.993 55.836 54.840 0.005 0.000 0.760 155 L CB -0.264 41.801 42.059 0.011 0.000 0.893 155 L HN 0.309 nan 8.230 nan 0.000 0.434 156 K N -0.337 120.059 120.400 -0.006 0.000 2.097 156 K HA -0.111 4.215 4.320 0.010 0.000 0.205 156 K C 2.009 178.607 176.600 -0.002 0.000 1.050 156 K CA 0.871 57.155 56.287 -0.004 0.000 0.938 156 K CB -0.400 32.096 32.500 -0.007 0.000 0.718 156 K HN 0.220 nan 8.250 nan 0.000 0.442 157 L N 1.119 122.338 121.223 -0.006 0.000 2.217 157 L HA -0.074 4.272 4.340 0.010 0.000 0.211 157 L C 2.125 179.013 176.870 0.030 0.000 1.107 157 L CA 1.071 55.912 54.840 0.002 0.000 0.783 157 L CB -0.497 41.553 42.059 -0.016 0.000 0.919 157 L HN -0.141 nan 8.230 nan 0.000 0.442 158 V N -0.236 119.705 119.914 0.045 0.000 2.453 158 V HA -0.199 3.927 4.120 0.010 0.000 0.247 158 V C 2.360 178.465 176.094 0.019 0.000 1.048 158 V CA 1.191 63.539 62.300 0.081 0.000 1.049 158 V CB -0.352 31.549 31.823 0.130 0.000 0.672 158 V HN 0.446 nan 8.190 nan 0.000 0.457 159 E N 0.011 120.212 120.200 0.002 0.000 2.110 159 E HA -0.297 4.059 4.350 0.010 0.000 0.193 159 E C 2.192 178.778 176.600 -0.023 0.000 0.988 159 E CA 1.311 57.695 56.400 -0.027 0.000 0.804 159 E CB -0.150 29.540 29.700 -0.017 0.000 0.745 159 E HN 0.641 nan 8.360 nan 0.000 0.458 160 Q N 1.164 120.959 119.800 -0.007 0.000 2.014 160 Q HA -0.267 4.079 4.340 0.010 0.000 0.207 160 Q C 2.160 178.157 176.000 -0.005 0.000 0.993 160 Q CA 1.917 57.718 55.803 -0.004 0.000 0.850 160 Q CB 0.017 28.756 28.738 0.002 0.000 0.916 160 Q HN 0.302 nan 8.270 nan 0.000 0.417 161 Q N -0.265 119.536 119.800 0.003 0.000 2.291 161 Q HA -0.052 4.294 4.340 0.010 0.000 0.206 161 Q C 0.112 176.096 176.000 -0.025 0.000 0.976 161 Q CA 0.684 56.485 55.803 -0.003 0.000 0.875 161 Q CB 0.210 28.956 28.738 0.014 0.000 0.927 161 Q HN 0.315 nan 8.270 nan 0.000 0.450 162 N N 0.774 119.450 118.700 -0.039 0.000 2.806 162 N HA 0.112 4.858 4.740 0.010 0.000 0.315 162 N C -2.130 173.349 175.510 -0.051 0.000 1.738 162 N CA -0.827 52.185 53.050 -0.064 0.000 0.993 162 N CB 0.942 39.354 38.487 -0.124 0.000 1.324 162 N HN 0.162 nan 8.380 nan 0.000 0.493 163 P HA -0.135 nan 4.420 nan 0.000 0.222 163 P C 1.062 178.369 177.300 0.013 0.000 1.142 163 P CA 1.023 64.117 63.100 -0.009 0.000 0.788 163 P CB 0.609 32.308 31.700 -0.003 0.000 0.767 164 K N -0.349 120.082 120.400 0.052 0.000 2.305 164 K HA 0.071 4.396 4.320 0.010 0.000 0.199 164 K C 0.483 177.175 176.600 0.153 0.000 1.047 164 K CA 0.137 56.507 56.287 0.137 0.000 0.976 164 K CB -0.331 32.363 32.500 0.324 0.000 0.765 164 K HN -0.042 nan 8.250 nan 0.000 0.474 165 V N 3.071 123.029 119.914 0.074 0.000 2.446 165 V HA 0.007 4.133 4.120 0.010 0.000 0.276 165 V C 0.317 176.396 176.094 -0.024 0.000 1.030 165 V CA 0.093 62.404 62.300 0.019 0.000 1.033 165 V CB 0.557 32.287 31.823 -0.156 0.000 0.993 165 V HN 0.172 nan 8.190 nan 0.000 0.477 166 K N 3.828 124.207 120.400 -0.034 0.000 2.090 166 K HA 0.433 4.758 4.320 0.010 0.000 0.249 166 K C -0.098 176.470 176.600 -0.054 0.000 0.995 166 K CA -1.008 55.246 56.287 -0.055 0.000 0.914 166 K CB 0.945 33.397 32.500 -0.081 0.000 1.057 166 K HN 0.407 nan 8.250 nan 0.000 0.462 167 L N 2.179 123.367 121.223 -0.058 0.000 2.737 167 L HA -0.152 4.194 4.340 0.010 0.000 0.279 167 L C 0.802 177.632 176.870 -0.067 0.000 1.200 167 L CA 2.252 57.055 54.840 -0.062 0.000 0.952 167 L CB -1.051 40.968 42.059 -0.066 0.000 1.240 167 L HN 1.087 nan 8.230 nan 0.000 0.486 168 G N 2.964 111.726 108.800 -0.064 0.000 2.211 168 G HA2 -0.117 3.849 3.960 0.010 0.000 0.201 168 G HA3 -0.117 3.849 3.960 0.010 0.000 0.201 168 G C 0.888 175.769 174.900 -0.032 0.000 0.997 168 G CA 0.055 45.109 45.100 -0.076 0.000 0.652 168 G HN 1.879 nan 8.290 nan 0.000 0.500 169 G N -0.514 108.303 108.800 0.030 0.000 2.248 169 G HA2 -0.121 3.845 3.960 0.010 0.000 0.252 169 G HA3 -0.121 3.845 3.960 0.010 0.000 0.252 169 G C 0.049 175.005 174.900 0.093 0.000 1.085 169 G CA 0.706 45.906 45.100 0.167 0.000 0.845 169 G HN 0.765 nan 8.290 nan 0.000 0.494 170 R N -0.838 119.641 120.500 -0.036 0.000 2.532 170 R HA 0.690 5.035 4.340 0.010 0.000 0.295 170 R C -0.948 175.227 176.300 -0.208 0.000 0.968 170 R CA -0.784 55.229 56.100 -0.145 0.000 0.916 170 R CB 1.752 31.959 30.300 -0.155 0.000 1.124 170 R HN 0.430 nan 8.270 nan 0.000 0.463 171 Y N -0.097 119.868 120.300 -0.559 0.000 2.470 171 Y HA 0.375 4.931 4.550 0.010 0.000 0.341 171 Y C -1.299 174.424 175.900 -0.294 0.000 1.021 171 Y CA -0.306 57.518 58.100 -0.460 0.000 1.025 171 Y CB 2.351 40.444 38.460 -0.611 0.000 1.266 171 Y HN 0.475 nan 8.280 nan 0.000 0.448 172 T N 7.894 121.797 114.554 -1.084 0.000 2.921 172 T HA 0.398 4.754 4.350 0.010 0.000 0.297 172 T C -2.974 171.151 174.700 -0.958 0.000 1.013 172 T CA -1.454 60.220 62.100 -0.710 0.000 0.990 172 T CB 1.827 70.470 68.868 -0.375 0.000 1.023 172 T HN 0.372 nan 8.240 nan 0.000 0.447 173 P HA 0.205 nan 4.420 nan 0.000 0.271 173 P C 0.701 177.910 177.300 -0.152 0.000 1.216 173 P CA -0.302 62.687 63.100 -0.186 0.000 0.771 173 P CB 0.375 32.126 31.700 0.083 0.000 0.864 174 M N -0.133 119.410 119.600 -0.095 0.000 2.441 174 M HA 0.157 4.643 4.480 0.010 0.000 0.244 174 M C 0.093 176.379 176.300 -0.024 0.000 1.122 174 M CA 0.823 56.081 55.300 -0.069 0.000 1.041 174 M CB -0.039 32.523 32.600 -0.063 0.000 1.438 174 M HN -0.011 nan 8.290 nan 0.000 0.484 175 D N 1.836 122.238 120.400 0.004 0.000 2.144 175 D HA 0.051 4.697 4.640 0.010 0.000 0.207 175 D C 1.143 177.448 176.300 0.007 0.000 0.970 175 D CA 1.090 55.098 54.000 0.013 0.000 0.853 175 D CB 0.248 41.068 40.800 0.033 0.000 1.007 175 D HN 0.604 nan 8.370 nan 0.000 0.469 176 c N -0.663 117.944 118.600 0.012 0.000 3.028 176 c HA 0.758 5.334 4.570 0.010 0.000 0.338 176 c C -0.015 174.072 174.090 -0.004 0.000 1.366 176 c CA -1.241 55.091 56.329 0.005 0.000 1.610 176 c CB 0.853 43.371 42.510 0.014 0.000 2.063 176 c HN 0.082 nan 8.230 nan 0.000 0.463 177 I N 2.538 123.101 120.570 -0.012 0.000 2.371 177 I HA 0.259 4.435 4.170 0.010 0.000 0.282 177 I C 0.576 176.674 176.117 -0.032 0.000 1.031 177 I CA 0.335 61.622 61.300 -0.020 0.000 1.180 177 I CB 1.142 39.126 38.000 -0.026 0.000 1.336 177 I HN 0.807 nan 8.210 nan 0.000 0.467 178 S N 7.976 123.667 115.700 -0.015 0.000 2.562 178 S HA 0.263 4.739 4.470 0.010 0.000 0.281 178 S C -1.147 173.384 174.600 -0.114 0.000 1.333 178 S CA -0.860 57.313 58.200 -0.045 0.000 1.052 178 S CB 0.756 63.991 63.200 0.058 0.000 0.884 178 S HN 0.520 nan 8.310 nan 0.000 0.506 179 P HA 0.155 nan 4.420 nan 0.000 0.261 179 P C -0.653 176.502 177.300 -0.241 0.000 1.268 179 P CA 0.135 63.064 63.100 -0.284 0.000 0.833 179 P CB 0.042 31.528 31.700 -0.357 0.000 1.231 180 H N 1.251 120.340 119.070 0.032 0.000 2.746 180 H HA 0.314 4.876 4.556 0.010 0.000 0.269 180 H C 0.117 175.507 175.328 0.103 0.000 1.248 180 H CA -0.417 55.659 56.048 0.046 0.000 1.258 180 H CB 0.369 30.156 29.762 0.043 0.000 1.441 180 H HN 0.061 nan 8.280 nan 0.000 0.508 181 K N 2.904 123.414 120.400 0.183 0.000 2.231 181 K HA 0.310 4.636 4.320 0.010 0.000 0.275 181 K C -0.408 176.354 176.600 0.271 0.000 1.105 181 K CA -0.379 56.045 56.287 0.229 0.000 0.931 181 K CB 1.022 33.538 32.500 0.028 0.000 1.296 181 K HN 0.171 nan 8.250 nan 0.000 0.446 182 V N 2.296 122.412 119.914 0.336 0.000 2.417 182 V HA 0.419 4.545 4.120 0.010 0.000 0.291 182 V C -0.066 176.029 176.094 0.001 0.000 1.024 182 V CA -1.047 61.333 62.300 0.133 0.000 0.861 182 V CB 1.472 33.380 31.823 0.141 0.000 0.985 182 V HN 0.742 nan 8.190 nan 0.000 0.436 183 A N 6.035 128.520 122.820 -0.558 0.000 2.249 183 A HA 0.825 5.151 4.320 0.010 0.000 0.314 183 A C -0.707 176.693 177.584 -0.307 0.000 1.290 183 A CA -0.343 51.219 52.037 -0.791 0.000 0.893 183 A CB 0.148 18.243 19.000 -1.509 0.000 1.165 183 A HN 0.685 nan 8.150 nan 0.000 0.530 184 I N 3.180 123.742 120.570 -0.014 0.000 2.331 184 I HA 0.333 4.509 4.170 0.010 0.000 0.292 184 I C -0.136 175.999 176.117 0.031 0.000 0.998 184 I CA 0.084 61.405 61.300 0.036 0.000 1.267 184 I CB 1.282 39.412 38.000 0.217 0.000 1.386 184 I HN 0.488 nan 8.210 nan 0.000 0.476 185 I N 7.323 127.856 120.570 -0.061 0.000 2.362 185 I HA 0.424 4.600 4.170 0.010 0.000 0.289 185 I C -0.540 175.605 176.117 0.047 0.000 0.994 185 I CA -0.445 60.866 61.300 0.018 0.000 1.158 185 I CB 1.114 39.130 38.000 0.027 0.000 1.315 185 I HN 0.353 nan 8.210 nan 0.000 0.451 186 I N 8.537 129.102 120.570 -0.010 0.000 2.354 186 I HA 0.311 4.487 4.170 0.010 0.000 0.286 186 I C -2.220 173.957 176.117 0.099 0.000 1.007 186 I CA -2.072 59.202 61.300 -0.043 0.000 1.167 186 I CB 1.655 39.473 38.000 -0.303 0.000 1.320 186 I HN 0.265 nan 8.210 nan 0.000 0.458 187 P HA 0.103 nan 4.420 nan 0.000 0.271 187 P C -1.079 176.470 177.300 0.415 0.000 1.220 187 P CA 0.293 63.559 63.100 0.276 0.000 0.768 187 P CB 0.746 32.623 31.700 0.293 0.000 0.848 188 F N 3.475 123.568 119.950 0.237 0.000 2.613 188 F HA 0.656 5.188 4.527 0.007 0.000 0.310 188 F C -0.826 175.150 175.800 0.294 0.000 1.085 188 F CA -0.804 57.316 58.000 0.200 0.000 0.945 188 F CB 2.195 41.226 39.000 0.052 0.000 1.298 188 F HN 0.190 nan 8.300 nan 0.000 0.455 189 R N 4.368 124.496 120.500 -0.621 0.000 3.321 189 R HA 0.142 4.487 4.340 0.010 0.000 0.285 189 R C -1.299 174.572 176.300 -0.715 0.000 1.149 189 R CA -0.314 55.539 56.100 -0.411 0.000 1.191 189 R CB 0.749 31.134 30.300 0.143 0.000 1.276 189 R HN 0.955 nan 8.270 nan 0.000 0.429 190 N N 2.368 120.659 118.700 -0.682 0.000 2.740 190 N HA -0.188 4.557 4.740 0.010 0.000 0.248 190 N C -0.388 174.798 175.510 -0.541 0.000 1.062 190 N CA 0.681 53.466 53.050 -0.441 0.000 0.704 190 N CB -0.451 37.884 38.487 -0.252 0.000 0.968 190 N HN 0.648 nan 8.380 nan 0.000 0.547 191 R N 0.122 120.135 120.500 -0.811 0.000 2.698 191 R HA 0.143 4.489 4.340 0.010 0.000 0.422 191 R C 1.293 177.646 176.300 0.088 0.000 1.073 191 R CA -0.347 55.498 56.100 -0.425 0.000 1.054 191 R CB 0.459 30.523 30.300 -0.392 0.000 1.373 191 R HN 0.246 nan 8.270 nan 0.000 0.593 192 Q N 1.001 120.911 119.800 0.184 0.000 2.170 192 Q HA -0.124 4.222 4.340 0.010 0.000 0.203 192 Q C 1.344 177.409 176.000 0.108 0.000 0.976 192 Q CA 1.706 57.654 55.803 0.240 0.000 0.858 192 Q CB 0.342 29.189 28.738 0.182 0.000 0.907 192 Q HN 0.141 nan 8.270 nan 0.000 0.433 193 E N -0.774 119.445 120.200 0.031 0.000 2.072 193 E HA -0.158 4.198 4.350 0.010 0.000 0.191 193 E C 1.904 178.644 176.600 0.234 0.000 0.985 193 E CA 1.025 57.464 56.400 0.065 0.000 0.801 193 E CB -0.236 29.486 29.700 0.036 0.000 0.750 193 E HN 0.549 nan 8.360 nan 0.000 0.452 194 H N 0.690 119.840 119.070 0.133 0.000 2.357 194 H HA -0.001 4.562 4.556 0.012 0.000 0.301 194 H C 2.226 177.702 175.328 0.246 0.000 1.082 194 H CA 0.517 56.670 56.048 0.175 0.000 1.342 194 H CB -0.560 29.245 29.762 0.071 0.000 1.389 194 H HN 0.079 nan 8.280 nan 0.000 0.511 195 L N 0.547 121.958 121.223 0.314 0.000 2.127 195 L HA -0.220 4.125 4.340 0.010 0.000 0.211 195 L C 2.143 179.147 176.870 0.224 0.000 1.089 195 L CA 1.371 56.327 54.840 0.193 0.000 0.757 195 L CB -0.149 41.888 42.059 -0.037 0.000 0.899 195 L HN 0.230 nan 8.230 nan 0.000 0.434 196 K N -0.973 119.520 120.400 0.156 0.000 2.009 196 K HA -0.229 4.097 4.320 0.010 0.000 0.210 196 K C 1.976 178.666 176.600 0.151 0.000 1.049 196 K CA 1.945 58.273 56.287 0.068 0.000 0.929 196 K CB -0.338 32.099 32.500 -0.105 0.000 0.714 196 K HN 0.282 nan 8.250 nan 0.000 0.440 197 Y N -1.023 119.450 120.300 0.288 0.000 2.181 197 Y HA -0.280 4.276 4.550 0.011 0.000 0.288 197 Y C 2.330 178.516 175.900 0.477 0.000 1.146 197 Y CA 1.038 59.380 58.100 0.402 0.000 1.164 197 Y CB -0.212 38.534 38.460 0.476 0.000 0.982 197 Y HN 0.275 nan 8.280 nan 0.000 0.515 198 W N 0.770 122.312 121.300 0.404 0.000 2.317 198 W HA -0.286 4.379 4.660 0.009 0.000 0.318 198 W C 1.905 178.543 176.519 0.198 0.000 1.227 198 W CA 2.041 59.548 57.345 0.270 0.000 1.269 198 W CB -0.554 28.993 29.460 0.145 0.000 1.155 198 W HN -0.020 nan 8.180 nan 0.000 0.484 199 L N -0.869 120.670 121.223 0.527 0.000 2.046 199 L HA -0.264 4.082 4.340 0.010 0.000 0.208 199 L C 2.439 179.459 176.870 0.250 0.000 1.077 199 L CA 1.726 56.815 54.840 0.416 0.000 0.747 199 L CB -1.326 41.010 42.059 0.461 0.000 0.896 199 L HN 0.114 nan 8.230 nan 0.000 0.432 200 Y N -0.286 120.070 120.300 0.092 0.000 2.097 200 Y HA -0.325 4.231 4.550 0.011 0.000 0.282 200 Y C 2.376 178.200 175.900 -0.128 0.000 1.152 200 Y CA 1.588 59.655 58.100 -0.054 0.000 1.136 200 Y CB -0.618 37.741 38.460 -0.167 0.000 0.975 200 Y HN 0.052 nan 8.280 nan 0.000 0.498 201 Y N -1.159 119.050 120.300 -0.153 0.000 2.206 201 Y HA -0.191 4.365 4.550 0.010 0.000 0.292 201 Y C 2.431 178.064 175.900 -0.446 0.000 1.123 201 Y CA 0.719 58.614 58.100 -0.341 0.000 1.142 201 Y CB -0.246 38.122 38.460 -0.154 0.000 1.006 201 Y HN 0.099 nan 8.280 nan 0.000 0.518 202 L N -0.644 120.299 121.223 -0.466 0.000 2.056 202 L HA -0.231 4.115 4.340 0.010 0.000 0.207 202 L C 2.285 178.797 176.870 -0.596 0.000 1.078 202 L CA 1.775 56.148 54.840 -0.779 0.000 0.749 202 L CB -1.417 39.685 42.059 -1.594 0.000 0.901 202 L HN 0.403 nan 8.230 nan 0.000 0.433 203 H N 0.028 118.882 119.070 -0.359 0.000 2.319 203 H HA -0.127 4.435 4.556 0.009 0.000 0.297 203 H C -0.322 174.870 175.328 -0.228 0.000 1.097 203 H CA 1.903 57.839 56.048 -0.188 0.000 1.285 203 H CB -1.296 28.448 29.762 -0.031 0.000 1.368 203 H HN 0.271 nan 8.280 nan 0.000 0.495 204 P HA -0.069 nan 4.420 nan 0.000 0.217 204 P C 1.841 179.013 177.300 -0.214 0.000 1.151 204 P CA 0.954 63.952 63.100 -0.170 0.000 0.828 204 P CB -0.027 31.554 31.700 -0.197 0.000 0.788 205 I N -1.116 119.289 120.570 -0.275 0.000 2.142 205 I HA -0.229 3.947 4.170 0.010 0.000 0.240 205 I C 2.192 178.109 176.117 -0.332 0.000 1.078 205 I CA 1.437 62.555 61.300 -0.305 0.000 1.343 205 I CB -0.738 37.030 38.000 -0.387 0.000 1.046 205 I HN -0.131 nan 8.210 nan 0.000 0.405 206 L N -0.047 120.901 121.223 -0.459 0.000 2.191 206 L HA -0.242 4.104 4.340 0.010 0.000 0.212 206 L C 2.551 179.270 176.870 -0.252 0.000 1.103 206 L CA 1.332 55.866 54.840 -0.510 0.000 0.769 206 L CB -0.570 40.831 42.059 -1.097 0.000 0.908 206 L HN 0.346 nan 8.230 nan 0.000 0.438 207 Q N -0.498 119.162 119.800 -0.233 0.000 2.062 207 Q HA -0.116 4.230 4.340 0.010 0.000 0.196 207 Q C 2.357 178.285 176.000 -0.121 0.000 0.967 207 Q CA 0.911 56.548 55.803 -0.276 0.000 0.832 207 Q CB -0.008 28.431 28.738 -0.498 0.000 0.899 207 Q HN 0.360 nan 8.270 nan 0.000 0.442 208 R N 0.641 121.059 120.500 -0.136 0.000 2.139 208 R HA -0.171 4.175 4.340 0.010 0.000 0.243 208 R C 1.678 177.942 176.300 -0.060 0.000 1.145 208 R CA 1.325 57.368 56.100 -0.094 0.000 0.976 208 R CB -0.013 30.212 30.300 -0.124 0.000 0.866 208 R HN 0.366 nan 8.270 nan 0.000 0.449 209 Q N 0.425 120.186 119.800 -0.065 0.000 2.365 209 Q HA -0.012 4.333 4.340 0.010 0.000 0.203 209 Q C -0.484 175.563 176.000 0.078 0.000 0.929 209 Q CA -0.008 55.786 55.803 -0.015 0.000 0.948 209 Q CB 0.486 29.198 28.738 -0.043 0.000 1.043 209 Q HN 0.295 nan 8.270 nan 0.000 0.505 210 Q N 0.428 120.299 119.800 0.118 0.000 2.439 210 Q HA -0.203 4.143 4.340 0.010 0.000 0.325 210 Q C -0.876 175.287 176.000 0.272 0.000 1.372 210 Q CA 0.430 56.363 55.803 0.216 0.000 0.909 210 Q CB -2.037 26.791 28.738 0.150 0.000 1.167 210 Q HN 0.424 nan 8.270 nan 0.000 0.418 211 L N 0.173 121.606 121.223 0.350 0.000 2.334 211 L HA 0.430 4.776 4.340 0.010 0.000 0.275 211 L C 0.486 177.661 176.870 0.507 0.000 1.036 211 L CA -0.930 54.145 54.840 0.392 0.000 0.807 211 L CB 1.036 43.295 42.059 0.332 0.000 1.231 211 L HN 0.016 nan 8.230 nan 0.000 0.438 212 D N 2.094 122.717 120.400 0.372 0.000 2.494 212 D HA 0.197 4.843 4.640 0.010 0.000 0.217 212 D C -0.936 175.605 176.300 0.401 0.000 1.153 212 D CA -0.125 54.040 54.000 0.276 0.000 0.954 212 D CB -0.016 40.912 40.800 0.212 0.000 1.034 212 D HN 0.295 nan 8.370 nan 0.000 0.518 213 Y N 0.495 120.977 120.300 0.302 0.000 2.587 213 Y HA 0.851 5.406 4.550 0.009 0.000 0.337 213 Y C -0.042 176.060 175.900 0.337 0.000 1.065 213 Y CA -1.433 56.860 58.100 0.321 0.000 1.126 213 Y CB 1.435 40.042 38.460 0.245 0.000 1.279 213 Y HN 0.158 nan 8.280 nan 0.000 0.489 214 G N 2.224 111.347 108.800 0.538 0.000 2.662 214 G HA2 0.592 4.558 3.960 0.010 0.000 0.302 214 G HA3 0.592 4.558 3.960 0.010 0.000 0.302 214 G C -1.814 173.321 174.900 0.392 0.000 1.389 214 G CA -0.941 44.415 45.100 0.427 0.000 0.998 214 G HN 0.564 nan 8.290 nan 0.000 0.502 215 I N 1.694 122.371 120.570 0.179 0.000 2.321 215 I HA 0.345 4.520 4.170 0.010 0.000 0.291 215 I C -1.055 174.968 176.117 -0.157 0.000 0.998 215 I CA -1.097 60.291 61.300 0.146 0.000 1.227 215 I CB 0.843 38.988 38.000 0.241 0.000 1.368 215 I HN 0.346 nan 8.210 nan 0.000 0.466 216 Y N 4.920 125.228 120.300 0.013 0.000 2.331 216 Y HA 0.433 4.989 4.550 0.010 0.000 0.334 216 Y C 0.096 175.958 175.900 -0.063 0.000 0.960 216 Y CA -0.903 57.203 58.100 0.011 0.000 1.130 216 Y CB 2.001 40.463 38.460 0.003 0.000 1.164 216 Y HN 0.192 nan 8.280 nan 0.000 0.458 217 V N 5.772 125.701 119.914 0.024 0.000 2.328 217 V HA 0.295 4.420 4.120 0.010 0.000 0.278 217 V C -0.238 175.875 176.094 0.031 0.000 1.021 217 V CA -0.675 61.558 62.300 -0.112 0.000 0.838 217 V CB 0.802 32.376 31.823 -0.414 0.000 0.999 217 V HN 0.512 nan 8.190 nan 0.000 0.447 218 I N 4.438 125.068 120.570 0.099 0.000 2.269 218 I HA 0.247 4.423 4.170 0.010 0.000 0.293 218 I C 0.354 176.596 176.117 0.209 0.000 1.106 218 I CA -0.137 61.242 61.300 0.132 0.000 1.248 218 I CB 0.247 38.305 38.000 0.096 0.000 1.444 218 I HN 0.577 nan 8.210 nan 0.000 0.497 219 N N 5.449 124.290 118.700 0.235 0.000 2.422 219 N HA 0.053 4.799 4.740 0.010 0.000 0.264 219 N C -0.082 175.573 175.510 0.242 0.000 1.063 219 N CA -0.189 53.083 53.050 0.371 0.000 0.959 219 N CB 0.824 39.541 38.487 0.384 0.000 1.087 219 N HN 0.519 nan 8.380 nan 0.000 0.483 220 Q N 3.098 123.032 119.800 0.224 0.000 2.296 220 Q HA 0.371 4.717 4.340 0.010 0.000 0.263 220 Q C -0.616 175.478 176.000 0.156 0.000 1.026 220 Q CA -0.703 55.178 55.803 0.129 0.000 0.912 220 Q CB 0.496 29.257 28.738 0.038 0.000 1.198 220 Q HN 0.728 nan 8.270 nan 0.000 0.407 221 A N 3.643 126.547 122.820 0.140 0.000 2.351 221 A HA 0.721 5.047 4.320 0.010 0.000 0.257 221 A C 0.620 178.278 177.584 0.122 0.000 1.087 221 A CA 0.558 52.675 52.037 0.133 0.000 0.798 221 A CB 0.202 19.276 19.000 0.124 0.000 1.033 221 A HN 1.199 nan 8.150 nan 0.000 0.488 222 G N 0.370 109.234 108.800 0.108 0.000 2.582 222 G HA2 0.000 3.966 3.960 0.010 0.000 0.222 222 G HA3 0.000 3.966 3.960 0.010 0.000 0.222 222 G C -0.214 174.744 174.900 0.096 0.000 1.311 222 G CA 0.164 45.321 45.100 0.095 0.000 0.915 222 G HN 0.848 nan 8.290 nan 0.000 0.528 223 E N -0.547 119.705 120.200 0.086 0.000 2.715 223 E HA 0.218 4.574 4.350 0.010 0.000 0.224 223 E C 1.262 177.914 176.600 0.087 0.000 0.962 223 E CA 0.629 57.078 56.400 0.082 0.000 1.145 223 E CB 0.656 30.390 29.700 0.057 0.000 1.083 223 E HN 0.923 nan 8.360 nan 0.000 0.506 224 S N 0.228 115.984 115.700 0.092 0.000 2.641 224 S HA 0.334 4.810 4.470 0.010 0.000 0.261 224 S C 0.883 175.581 174.600 0.162 0.000 1.257 224 S CA -0.675 57.572 58.200 0.078 0.000 0.983 224 S CB 0.690 63.900 63.200 0.018 0.000 0.990 224 S HN -0.052 nan 8.310 nan 0.000 0.572 225 M N 1.297 121.000 119.600 0.172 0.000 2.240 225 M HA 0.111 4.597 4.480 0.010 0.000 0.346 225 M C -0.203 176.373 176.300 0.460 0.000 1.236 225 M CA 0.218 55.707 55.300 0.314 0.000 0.986 225 M CB -0.904 31.899 32.600 0.337 0.000 1.786 225 M HN 0.759 nan 8.290 nan 0.000 0.457 226 F N 4.324 124.420 119.950 0.245 0.000 2.529 226 F HA 0.084 4.617 4.527 0.009 0.000 0.365 226 F C 0.684 176.571 175.800 0.145 0.000 1.102 226 F CA 0.312 58.420 58.000 0.180 0.000 1.271 226 F CB 0.326 39.394 39.000 0.114 0.000 1.120 226 F HN 0.513 nan 8.300 nan 0.000 0.579 227 N N 6.033 124.338 118.700 -0.657 0.000 2.746 227 N HA 0.148 4.894 4.740 0.010 0.000 0.250 227 N C 0.827 175.951 175.510 -0.644 0.000 1.146 227 N CA -0.321 52.368 53.050 -0.602 0.000 0.828 227 N CB 0.576 38.519 38.487 -0.906 0.000 1.158 227 N HN 0.885 nan 8.380 nan 0.000 0.519 228 R N 2.434 122.750 120.500 -0.307 0.000 2.082 228 R HA -0.137 4.209 4.340 0.010 0.000 0.234 228 R C 1.596 177.825 176.300 -0.118 0.000 1.136 228 R CA 2.232 58.286 56.100 -0.076 0.000 0.935 228 R CB -0.111 30.285 30.300 0.160 0.000 0.842 228 R HN 0.474 nan 8.270 nan 0.000 0.430 229 A N 0.972 123.698 122.820 -0.156 0.000 1.902 229 A HA -0.210 4.116 4.320 0.010 0.000 0.217 229 A C 2.124 179.678 177.584 -0.051 0.000 1.181 229 A CA 1.771 53.746 52.037 -0.105 0.000 0.623 229 A CB -0.514 18.379 19.000 -0.178 0.000 0.818 229 A HN 0.452 nan 8.150 nan 0.000 0.443 230 K N -0.297 119.996 120.400 -0.179 0.000 2.057 230 K HA -0.077 4.249 4.320 0.010 0.000 0.207 230 K C 1.827 178.344 176.600 -0.138 0.000 1.049 230 K CA 1.401 57.583 56.287 -0.175 0.000 0.931 230 K CB -0.329 31.984 32.500 -0.312 0.000 0.714 230 K HN 0.492 nan 8.250 nan 0.000 0.440 231 L N 0.722 121.849 121.223 -0.161 0.000 2.046 231 L HA -0.193 4.153 4.340 0.010 0.000 0.208 231 L C 2.339 179.210 176.870 0.000 0.000 1.077 231 L CA 1.001 55.779 54.840 -0.103 0.000 0.747 231 L CB -0.480 41.517 42.059 -0.105 0.000 0.896 231 L HN 0.217 nan 8.230 nan 0.000 0.432 232 L N -0.244 121.026 121.223 0.078 0.000 2.043 232 L HA -0.262 4.084 4.340 0.010 0.000 0.212 232 L C 2.426 179.373 176.870 0.130 0.000 1.075 232 L CA 1.205 56.176 54.840 0.219 0.000 0.752 232 L CB -0.747 41.471 42.059 0.265 0.000 0.891 232 L HN 0.368 nan 8.230 nan 0.000 0.432 233 N N -0.207 118.515 118.700 0.037 0.000 2.069 233 N HA -0.154 4.591 4.740 0.010 0.000 0.191 233 N C 1.867 177.381 175.510 0.008 0.000 1.031 233 N CA 1.231 54.292 53.050 0.018 0.000 0.852 233 N CB -0.544 37.943 38.487 0.000 0.000 1.018 233 N HN 0.080 nan 8.380 nan 0.000 0.423 234 V N 0.676 120.509 119.914 -0.135 0.000 2.295 234 V HA -0.174 3.952 4.120 0.010 0.000 0.246 234 V C 2.394 178.397 176.094 -0.152 0.000 1.049 234 V CA 2.046 64.134 62.300 -0.354 0.000 1.024 234 V CB -1.275 30.239 31.823 -0.515 0.000 0.648 234 V HN 0.374 nan 8.190 nan 0.000 0.447 235 G N -0.783 107.999 108.800 -0.030 0.000 2.469 235 G HA2 -0.351 3.615 3.960 0.010 0.000 0.219 235 G HA3 -0.351 3.615 3.960 0.010 0.000 0.219 235 G C 1.537 176.400 174.900 -0.061 0.000 1.150 235 G CA 1.171 46.270 45.100 -0.002 0.000 0.763 235 G HN 0.495 nan 8.290 nan 0.000 0.561 236 F N 1.399 121.232 119.950 -0.195 0.000 2.046 236 F HA -0.037 4.496 4.527 0.009 0.000 0.297 236 F C 2.703 178.372 175.800 -0.217 0.000 1.123 236 F CA 2.210 59.969 58.000 -0.402 0.000 1.199 236 F CB -0.211 38.374 39.000 -0.692 0.000 0.972 236 F HN 0.035 nan 8.300 nan 0.000 0.474 237 K N -0.201 120.142 120.400 -0.094 0.000 2.057 237 K HA -0.162 4.164 4.320 0.010 0.000 0.207 237 K C 2.058 178.622 176.600 -0.060 0.000 1.049 237 K CA 1.481 57.715 56.287 -0.088 0.000 0.931 237 K CB -0.172 32.432 32.500 0.173 0.000 0.714 237 K HN 0.279 nan 8.250 nan 0.000 0.440 238 E N 0.403 120.582 120.200 -0.034 0.000 2.047 238 E HA -0.141 4.215 4.350 0.010 0.000 0.191 238 E C 2.011 178.579 176.600 -0.052 0.000 0.987 238 E CA 1.127 57.543 56.400 0.026 0.000 0.799 238 E CB -0.252 29.493 29.700 0.074 0.000 0.752 238 E HN 0.279 nan 8.360 nan 0.000 0.449 239 A N 1.127 123.751 122.820 -0.326 0.000 1.978 239 A HA -0.159 4.167 4.320 0.010 0.000 0.220 239 A C 2.145 179.755 177.584 0.044 0.000 1.170 239 A CA 1.029 52.718 52.037 -0.580 0.000 0.636 239 A CB -0.454 17.852 19.000 -1.156 0.000 0.810 239 A HN 0.152 nan 8.150 nan 0.000 0.448 240 L N -0.322 120.886 121.223 -0.024 0.000 2.275 240 L HA -0.076 4.270 4.340 0.010 0.000 0.215 240 L C 2.149 179.044 176.870 0.042 0.000 1.119 240 L CA 1.645 56.496 54.840 0.018 0.000 0.790 240 L CB -0.614 41.325 42.059 -0.200 0.000 0.919 240 L HN 0.368 nan 8.230 nan 0.000 0.443 241 K N -0.907 119.528 120.400 0.058 0.000 2.217 241 K HA -0.118 4.208 4.320 0.010 0.000 0.202 241 K C 1.389 178.057 176.600 0.112 0.000 1.051 241 K CA 1.000 57.335 56.287 0.080 0.000 0.952 241 K CB 0.094 32.653 32.500 0.097 0.000 0.736 241 K HN 0.255 nan 8.250 nan 0.000 0.453 242 D N -1.151 119.357 120.400 0.182 0.000 2.149 242 D HA -0.021 4.625 4.640 0.010 0.000 0.206 242 D C -0.212 176.191 176.300 0.172 0.000 0.967 242 D CA 1.074 55.203 54.000 0.214 0.000 0.848 242 D CB 0.272 41.309 40.800 0.395 0.000 0.998 242 D HN -0.024 nan 8.370 nan 0.000 0.474 243 Y N 0.328 120.556 120.300 -0.120 0.000 2.597 243 Y HA 0.187 4.743 4.550 0.010 0.000 0.340 243 Y C -1.384 174.270 175.900 -0.410 0.000 1.097 243 Y CA -1.706 56.163 58.100 -0.385 0.000 1.037 243 Y CB 1.341 39.347 38.460 -0.756 0.000 1.305 243 Y HN -0.185 nan 8.280 nan 0.000 0.463 244 D N 2.326 122.334 120.400 -0.654 0.000 2.801 244 D HA 0.055 4.701 4.640 0.010 0.000 0.232 244 D C -0.717 175.263 176.300 -0.532 0.000 1.128 244 D CA 0.026 53.742 54.000 -0.473 0.000 1.003 244 D CB -1.277 39.305 40.800 -0.365 0.000 1.110 244 D HN 0.337 nan 8.370 nan 0.000 0.477 245 Y N 1.248 121.368 120.300 -0.299 0.000 2.597 245 Y HA -0.015 4.541 4.550 0.010 0.000 0.336 245 Y C 1.719 177.449 175.900 -0.282 0.000 1.216 245 Y CA -0.021 57.874 58.100 -0.341 0.000 1.463 245 Y CB 0.517 38.661 38.460 -0.527 0.000 1.303 245 Y HN 0.262 nan 8.280 nan 0.000 0.576 246 N N -0.222 118.425 118.700 -0.087 0.000 2.181 246 N HA 0.129 4.875 4.740 0.010 0.000 0.207 246 N C -0.803 174.717 175.510 0.016 0.000 1.182 246 N CA -0.159 52.904 53.050 0.021 0.000 0.893 246 N CB 0.565 39.070 38.487 0.030 0.000 1.032 246 N HN 0.391 nan 8.380 nan 0.000 0.513 247 c N 0.378 118.836 118.600 -0.237 0.000 2.547 247 c HA 0.743 5.319 4.570 0.010 0.000 0.313 247 c C -1.909 171.819 174.090 -0.602 0.000 1.191 247 c CA -1.026 55.197 56.329 -0.176 0.000 1.474 247 c CB -0.229 42.264 42.510 -0.028 0.000 2.081 247 c HN 0.283 nan 8.230 nan 0.000 0.476 248 F N 4.623 124.523 119.950 -0.082 0.000 2.507 248 F HA 0.533 5.066 4.527 0.009 0.000 0.328 248 F C -0.005 175.503 175.800 -0.487 0.000 1.136 248 F CA -0.733 57.043 58.000 -0.374 0.000 0.930 248 F CB 1.887 40.584 39.000 -0.506 0.000 1.166 248 F HN 0.298 nan 8.300 nan 0.000 0.436 249 V N 4.558 124.259 119.914 -0.356 0.000 2.328 249 V HA 0.318 4.443 4.120 0.010 0.000 0.278 249 V C -0.532 175.338 176.094 -0.373 0.000 1.021 249 V CA -0.752 61.402 62.300 -0.244 0.000 0.838 249 V CB 0.655 32.441 31.823 -0.060 0.000 0.999 249 V HN 0.462 nan 8.190 nan 0.000 0.447 250 F N 3.315 123.343 119.950 0.129 0.000 2.404 250 F HA 0.555 5.088 4.527 0.009 0.000 0.358 250 F C 0.693 176.537 175.800 0.074 0.000 1.120 250 F CA 0.041 58.120 58.000 0.130 0.000 1.144 250 F CB 1.594 40.728 39.000 0.223 0.000 1.133 250 F HN 0.429 nan 8.300 nan 0.000 0.495 251 S N 2.818 118.634 115.700 0.193 0.000 2.557 251 S HA 0.390 4.865 4.470 0.010 0.000 0.291 251 S C -0.822 173.850 174.600 0.120 0.000 1.116 251 S CA -0.982 57.328 58.200 0.183 0.000 0.992 251 S CB 0.697 64.094 63.200 0.328 0.000 1.028 251 S HN 0.481 nan 8.310 nan 0.000 0.484 252 D N 2.104 122.589 120.400 0.140 0.000 2.360 252 D HA 0.112 4.758 4.640 0.010 0.000 0.242 252 D C 1.761 178.108 176.300 0.079 0.000 1.184 252 D CA -0.159 53.908 54.000 0.112 0.000 0.930 252 D CB 1.102 41.980 40.800 0.130 0.000 1.161 252 D HN 0.416 nan 8.370 nan 0.000 0.447 253 V N -1.025 118.918 119.914 0.049 0.000 2.809 253 V HA -0.127 3.998 4.120 0.010 0.000 0.256 253 V C 0.886 177.101 176.094 0.202 0.000 1.080 253 V CA 1.345 63.671 62.300 0.043 0.000 1.102 253 V CB -0.690 31.222 31.823 0.148 0.000 0.705 253 V HN 0.422 nan 8.190 nan 0.000 0.475 254 D N -0.184 120.286 120.400 0.117 0.000 2.388 254 D HA 0.229 4.874 4.640 0.010 0.000 0.221 254 D C 0.213 176.543 176.300 0.049 0.000 1.133 254 D CA -0.089 53.888 54.000 -0.038 0.000 0.831 254 D CB -0.294 40.380 40.800 -0.210 0.000 0.962 254 D HN 0.474 nan 8.370 nan 0.000 0.502 255 L N 1.101 122.457 121.223 0.222 0.000 2.305 255 L HA 0.408 4.754 4.340 0.010 0.000 0.284 255 L C -0.726 176.282 176.870 0.231 0.000 1.013 255 L CA -0.865 54.100 54.840 0.208 0.000 0.819 255 L CB 1.750 43.936 42.059 0.212 0.000 1.227 255 L HN -0.085 nan 8.230 nan 0.000 0.417 256 I N 5.133 125.786 120.570 0.138 0.000 2.389 256 I HA 0.379 4.555 4.170 0.010 0.000 0.288 256 I C -2.201 173.911 176.117 -0.009 0.000 0.999 256 I CA -2.608 58.703 61.300 0.018 0.000 1.129 256 I CB 1.506 39.478 38.000 -0.046 0.000 1.288 256 I HN 0.306 nan 8.210 nan 0.000 0.444 257 P HA 0.244 nan 4.420 nan 0.000 0.271 257 P C 0.023 177.278 177.300 -0.076 0.000 1.216 257 P CA -0.283 62.822 63.100 0.008 0.000 0.771 257 P CB 1.143 32.880 31.700 0.061 0.000 0.864 258 M N 1.143 120.713 119.600 -0.050 0.000 2.431 258 M HA 0.128 4.614 4.480 0.010 0.000 0.237 258 M C 0.621 176.878 176.300 -0.073 0.000 1.130 258 M CA 0.408 55.655 55.300 -0.089 0.000 1.002 258 M CB -0.090 32.461 32.600 -0.080 0.000 1.524 258 M HN 0.329 nan 8.290 nan 0.000 0.482 259 N N 0.746 119.422 118.700 -0.040 0.000 2.478 259 N HA 0.047 4.793 4.740 0.010 0.000 0.291 259 N C -0.967 174.544 175.510 0.000 0.000 1.090 259 N CA -0.117 52.930 53.050 -0.004 0.000 0.911 259 N CB 1.435 39.939 38.487 0.030 0.000 1.546 259 N HN 0.056 nan 8.380 nan 0.000 0.500 260 D N 1.499 121.873 120.400 -0.042 0.000 2.363 260 D HA -0.046 4.600 4.640 0.010 0.000 0.226 260 D C 0.663 176.896 176.300 -0.112 0.000 1.020 260 D CA 0.767 54.705 54.000 -0.103 0.000 0.892 260 D CB -0.205 40.497 40.800 -0.163 0.000 0.900 260 D HN 0.575 nan 8.370 nan 0.000 0.531 261 H N -0.433 118.639 119.070 0.003 0.000 2.548 261 H HA 0.100 4.662 4.556 0.010 0.000 0.268 261 H C 0.455 175.821 175.328 0.063 0.000 0.975 261 H CA 0.386 56.451 56.048 0.029 0.000 1.195 261 H CB -0.004 29.770 29.762 0.018 0.000 1.397 261 H HN -0.013 nan 8.280 nan 0.000 0.572 262 N N 1.790 120.582 118.700 0.154 0.000 2.819 262 N HA -0.042 4.704 4.740 0.010 0.000 0.284 262 N C -0.837 174.811 175.510 0.229 0.000 1.196 262 N CA 0.021 53.165 53.050 0.157 0.000 1.114 262 N CB -0.260 38.305 38.487 0.130 0.000 1.437 262 N HN 0.111 nan 8.380 nan 0.000 0.518 263 T N 2.865 117.558 114.554 0.232 0.000 2.928 263 T HA -0.039 4.317 4.350 0.010 0.000 0.305 263 T C 0.289 175.180 174.700 0.318 0.000 1.035 263 T CA 0.320 62.563 62.100 0.238 0.000 1.145 263 T CB 0.238 69.204 68.868 0.163 0.000 0.963 263 T HN 0.215 nan 8.240 nan 0.000 0.545 264 Y N 4.396 124.694 120.300 -0.004 0.000 2.767 264 Y HA 0.291 4.847 4.550 0.009 0.000 0.354 264 Y C 1.164 177.045 175.900 -0.032 0.000 1.292 264 Y CA -0.979 57.119 58.100 -0.002 0.000 1.749 264 Y CB -0.615 37.816 38.460 -0.049 0.000 1.841 264 Y HN 0.590 nan 8.280 nan 0.000 0.454 265 R N -1.535 118.991 120.500 0.042 0.000 2.906 265 R HA 0.810 5.156 4.340 0.010 0.000 0.258 265 R C -1.342 174.936 176.300 -0.036 0.000 1.156 265 R CA -0.769 55.244 56.100 -0.144 0.000 0.996 265 R CB 0.518 30.458 30.300 -0.600 0.000 1.259 265 R HN 0.152 nan 8.270 nan 0.000 0.462 266 c N 0.307 118.837 118.600 -0.117 0.000 2.351 266 c HA 0.720 5.295 4.570 0.010 0.000 0.359 266 c C -0.663 173.392 174.090 -0.058 0.000 1.193 266 c CA -0.221 56.159 56.329 0.084 0.000 2.270 266 c CB 0.040 42.618 42.510 0.113 0.000 2.369 266 c HN 0.548 nan 8.230 nan 0.000 0.553 267 F N -0.117 119.872 119.950 0.066 0.000 2.691 267 F HA 0.364 4.897 4.527 0.009 0.000 0.334 267 F C 1.524 177.373 175.800 0.081 0.000 1.107 267 F CA -0.608 57.433 58.000 0.068 0.000 0.991 267 F CB 0.718 39.754 39.000 0.060 0.000 1.400 267 F HN 0.555 nan 8.300 nan 0.000 0.503 268 S N -0.852 115.021 115.700 0.288 0.000 2.500 268 S HA -0.012 4.463 4.470 0.010 0.000 0.239 268 S C 0.253 174.947 174.600 0.156 0.000 0.989 268 S CA 0.823 59.130 58.200 0.177 0.000 0.951 268 S CB -0.330 62.955 63.200 0.141 0.000 0.759 268 S HN 0.529 nan 8.310 nan 0.000 0.523 269 Q N 0.372 120.283 119.800 0.185 0.000 2.456 269 Q HA 0.519 4.865 4.340 0.010 0.000 0.284 269 Q C -3.187 172.914 176.000 0.168 0.000 1.061 269 Q CA -2.370 53.510 55.803 0.128 0.000 0.799 269 Q CB 1.480 30.264 28.738 0.076 0.000 1.445 269 Q HN 0.014 nan 8.270 nan 0.000 0.411 270 P HA 0.023 nan 4.420 nan 0.000 0.262 270 P C -0.582 176.875 177.300 0.262 0.000 1.182 270 P CA 0.276 63.513 63.100 0.228 0.000 0.761 270 P CB 0.457 32.238 31.700 0.135 0.000 0.795 271 R N 2.639 123.320 120.500 0.301 0.000 2.295 271 R HA 0.267 4.613 4.340 0.010 0.000 0.324 271 R C -0.596 175.808 176.300 0.173 0.000 0.968 271 R CA -0.403 55.793 56.100 0.161 0.000 0.837 271 R CB 0.169 30.523 30.300 0.090 0.000 1.133 271 R HN 0.536 nan 8.270 nan 0.000 0.450 272 H N 5.226 124.302 119.070 0.009 0.000 2.552 272 H HA 0.237 4.799 4.556 0.010 0.000 0.311 272 H C 0.328 175.548 175.328 -0.180 0.000 1.071 272 H CA -0.335 55.602 56.048 -0.185 0.000 1.307 272 H CB 0.993 30.726 29.762 -0.048 0.000 1.416 272 H HN 0.673 nan 8.280 nan 0.000 0.464 273 I N 2.735 123.086 120.570 -0.366 0.000 3.039 273 I HA -0.106 4.070 4.170 0.010 0.000 0.270 273 I C 1.127 177.027 176.117 -0.361 0.000 1.150 273 I CA 0.251 61.341 61.300 -0.350 0.000 1.448 273 I CB 0.234 38.005 38.000 -0.381 0.000 1.197 273 I HN 0.484 nan 8.210 nan 0.000 0.450 274 S N 1.129 116.589 115.700 -0.399 0.000 4.139 274 S HA 0.182 4.657 4.470 0.010 0.000 0.215 274 S C 1.032 175.455 174.600 -0.295 0.000 1.390 274 S CA -0.405 57.675 58.200 -0.200 0.000 0.885 274 S CB -0.005 63.182 63.200 -0.021 0.000 1.560 274 S HN 0.062 nan 8.310 nan 0.000 0.449 275 V N 1.017 120.758 119.914 -0.289 0.000 2.407 275 V HA 0.141 4.267 4.120 0.010 0.000 0.245 275 V C 1.467 177.578 176.094 0.029 0.000 1.041 275 V CA 1.601 63.791 62.300 -0.183 0.000 1.040 275 V CB -0.510 31.226 31.823 -0.145 0.000 0.671 275 V HN 0.908 nan 8.190 nan 0.000 0.455 276 A N 0.294 123.162 122.820 0.081 0.000 2.709 276 A HA 0.669 4.995 4.320 0.010 0.000 0.332 276 A C -0.398 177.355 177.584 0.282 0.000 1.241 276 A CA -0.404 51.745 52.037 0.186 0.000 0.782 276 A CB 0.264 19.368 19.000 0.173 0.000 1.109 276 A HN 0.322 nan 8.150 nan 0.000 0.472 277 M N 1.900 121.643 119.600 0.239 0.000 2.211 277 M HA 0.157 4.643 4.480 0.010 0.000 0.356 277 M C 1.034 177.260 176.300 -0.124 0.000 1.216 277 M CA -0.533 54.847 55.300 0.135 0.000 1.134 277 M CB 1.035 33.716 32.600 0.135 0.000 1.564 277 M HN 0.786 nan 8.290 nan 0.000 0.463 278 D N 2.256 122.456 120.400 -0.333 0.000 2.190 278 D HA -0.242 4.404 4.640 0.010 0.000 0.200 278 D C 1.498 177.455 176.300 -0.573 0.000 0.992 278 D CA 1.571 55.008 54.000 -0.938 0.000 0.854 278 D CB -0.386 40.041 40.800 -0.622 0.000 0.936 278 D HN 0.649 nan 8.370 nan 0.000 0.462 279 K N -0.204 119.942 120.400 -0.423 0.000 2.160 279 K HA -0.142 4.183 4.320 0.010 0.000 0.206 279 K C 0.834 177.077 176.600 -0.595 0.000 1.047 279 K CA 0.984 56.947 56.287 -0.540 0.000 0.930 279 K CB -0.287 31.792 32.500 -0.702 0.000 0.720 279 K HN 0.244 nan 8.250 nan 0.000 0.450 280 F N -0.052 119.798 119.950 -0.167 0.000 2.750 280 F HA 0.263 4.796 4.527 0.010 0.000 0.297 280 F C 0.955 176.678 175.800 -0.128 0.000 1.138 280 F CA -0.016 57.908 58.000 -0.127 0.000 1.346 280 F CB 1.220 40.159 39.000 -0.103 0.000 0.965 280 F HN 0.217 nan 8.300 nan 0.000 0.514 281 G N -0.087 108.644 108.800 -0.114 0.000 2.176 281 G HA2 -0.354 3.612 3.960 0.010 0.000 0.252 281 G HA3 -0.354 3.612 3.960 0.010 0.000 0.252 281 G C 0.400 175.326 174.900 0.043 0.000 1.024 281 G CA -0.033 45.006 45.100 -0.101 0.000 0.755 281 G HN 0.523 nan 8.290 nan 0.000 0.507 282 F N -1.460 118.527 119.950 0.062 0.000 3.074 282 F HA -0.227 4.306 4.527 0.010 0.000 0.289 282 F C 0.883 176.711 175.800 0.047 0.000 0.863 282 F CA 0.791 58.818 58.000 0.045 0.000 1.121 282 F CB -1.692 37.318 39.000 0.017 0.000 1.169 282 F HN 0.405 nan 8.300 nan 0.000 0.570 283 S N 0.183 116.005 115.700 0.204 0.000 2.568 283 S HA 0.669 5.145 4.470 0.010 0.000 0.293 283 S C -0.649 173.992 174.600 0.069 0.000 1.089 283 S CA -0.776 57.495 58.200 0.118 0.000 0.945 283 S CB 2.244 65.491 63.200 0.078 0.000 1.077 283 S HN 0.210 nan 8.310 nan 0.000 0.485 284 L N 5.400 126.636 121.223 0.021 0.000 2.410 284 L HA 0.346 4.692 4.340 0.010 0.000 0.273 284 L C -1.262 175.500 176.870 -0.180 0.000 1.144 284 L CA -1.294 53.523 54.840 -0.038 0.000 0.863 284 L CB 0.360 42.424 42.059 0.008 0.000 1.140 284 L HN 0.437 nan 8.230 nan 0.000 0.463 285 P HA -0.104 nan 4.420 nan 0.000 0.219 285 P C -1.053 176.170 177.300 -0.129 0.000 1.150 285 P CA 1.225 64.011 63.100 -0.524 0.000 0.814 285 P CB -0.024 30.919 31.700 -1.263 0.000 0.787 286 Y N -6.204 113.929 120.300 -0.278 0.000 2.521 286 Y HA 0.398 4.953 4.550 0.009 0.000 0.328 286 Y C 0.799 176.647 175.900 -0.087 0.000 1.151 286 Y CA -1.157 56.846 58.100 -0.162 0.000 1.054 286 Y CB 0.410 38.765 38.460 -0.175 0.000 1.338 286 Y HN -0.337 nan 8.280 nan 0.000 0.453 287 V N 1.951 121.881 119.914 0.027 0.000 2.568 287 V HA -0.275 3.851 4.120 0.010 0.000 0.253 287 V C 1.214 177.245 176.094 -0.105 0.000 1.072 287 V CA 2.582 64.873 62.300 -0.014 0.000 1.084 287 V CB -0.325 31.512 31.823 0.023 0.000 0.676 287 V HN 0.973 nan 8.190 nan 0.000 0.469 288 Q N -1.101 118.592 119.800 -0.178 0.000 2.415 288 Q HA 0.089 4.434 4.340 0.010 0.000 0.206 288 Q C 0.205 175.755 176.000 -0.750 0.000 0.946 288 Q CA 0.009 55.373 55.803 -0.732 0.000 0.951 288 Q CB -0.204 28.167 28.738 -0.611 0.000 1.026 288 Q HN 0.778 nan 8.270 nan 0.000 0.510 289 Y N -0.082 119.694 120.300 -0.874 0.000 2.377 289 Y HA 0.159 4.715 4.550 0.009 0.000 0.330 289 Y C -0.198 175.341 175.900 -0.601 0.000 1.108 289 Y CA -0.700 56.824 58.100 -0.960 0.000 1.308 289 Y CB 0.293 38.004 38.460 -1.247 0.000 1.216 289 Y HN 0.100 nan 8.280 nan 0.000 0.518 290 F N 4.595 123.858 119.950 -1.145 0.000 2.777 290 F HA 0.473 5.006 4.527 0.010 0.000 0.361 290 F C 0.362 175.599 175.800 -0.939 0.000 1.254 290 F CA -0.494 56.837 58.000 -1.114 0.000 1.181 290 F CB 0.042 38.740 39.000 -0.505 0.000 1.082 290 F HN 0.585 nan 8.300 nan 0.000 0.510 291 G N -0.461 107.506 108.800 -1.389 0.000 2.488 291 G HA2 0.514 4.480 3.960 0.010 0.000 0.318 291 G HA3 0.514 4.480 3.960 0.010 0.000 0.318 291 G C 0.561 175.257 174.900 -0.340 0.000 1.188 291 G CA 0.096 44.746 45.100 -0.750 0.000 0.944 291 G HN 0.863 nan 8.290 nan 0.000 0.495 292 G N -1.590 107.151 108.800 -0.099 0.000 3.597 292 G HA2 -0.090 3.876 3.960 0.010 0.000 0.256 292 G HA3 -0.090 3.876 3.960 0.010 0.000 0.256 292 G C -0.290 174.618 174.900 0.014 0.000 1.792 292 G CA 0.345 45.469 45.100 0.040 0.000 1.219 292 G HN 1.685 nan 8.290 nan 0.000 0.577 293 V N 1.863 121.753 119.914 -0.041 0.000 2.577 293 V HA 0.754 4.880 4.120 0.010 0.000 0.303 293 V C 0.133 176.125 176.094 -0.170 0.000 1.042 293 V CA 0.263 62.526 62.300 -0.062 0.000 0.872 293 V CB 1.430 33.211 31.823 -0.070 0.000 0.998 293 V HN 1.701 nan 8.190 nan 0.000 0.423 294 S N 3.017 118.645 115.700 -0.120 0.000 2.651 294 S HA 0.993 5.469 4.470 0.010 0.000 0.279 294 S C -0.740 173.921 174.600 0.101 0.000 1.148 294 S CA -0.409 57.702 58.200 -0.148 0.000 0.837 294 S CB 2.467 65.339 63.200 -0.546 0.000 1.138 294 S HN 1.660 nan 8.310 nan 0.000 0.478 295 A N 0.809 123.744 122.820 0.192 0.000 2.408 295 A HA 0.766 5.092 4.320 0.010 0.000 0.295 295 A C -1.685 176.129 177.584 0.384 0.000 1.040 295 A CA -0.546 51.642 52.037 0.252 0.000 0.707 295 A CB 0.827 19.907 19.000 0.132 0.000 1.235 295 A HN 0.685 nan 8.150 nan 0.000 0.418 296 L N 1.712 123.214 121.223 0.464 0.000 2.381 296 L HA 0.629 4.975 4.340 0.010 0.000 0.268 296 L C 0.912 178.040 176.870 0.429 0.000 0.997 296 L CA -0.171 54.949 54.840 0.466 0.000 0.818 296 L CB 2.129 44.539 42.059 0.585 0.000 1.310 296 L HN 0.841 nan 8.230 nan 0.000 0.416 297 S N 1.084 116.995 115.700 0.352 0.000 2.608 297 S HA 0.205 4.680 4.470 0.010 0.000 0.261 297 S C 1.115 175.986 174.600 0.451 0.000 1.314 297 S CA -0.285 58.115 58.200 0.335 0.000 0.992 297 S CB 0.729 64.071 63.200 0.237 0.000 0.935 297 S HN 0.700 nan 8.310 nan 0.000 0.564 298 K N 0.049 120.758 120.400 0.514 0.000 2.044 298 K HA -0.225 4.101 4.320 0.010 0.000 0.210 298 K C 2.229 179.057 176.600 0.379 0.000 1.049 298 K CA 1.805 58.450 56.287 0.596 0.000 0.927 298 K CB -0.319 32.521 32.500 0.566 0.000 0.713 298 K HN 0.610 nan 8.250 nan 0.000 0.443 299 Q N 0.817 120.779 119.800 0.270 0.000 2.046 299 Q HA -0.136 4.210 4.340 0.010 0.000 0.200 299 Q C 1.996 178.082 176.000 0.143 0.000 0.975 299 Q CA 1.741 57.650 55.803 0.177 0.000 0.836 299 Q CB -0.078 28.743 28.738 0.138 0.000 0.896 299 Q HN 0.368 nan 8.270 nan 0.000 0.428 300 Q N -1.117 118.786 119.800 0.171 0.000 2.077 300 Q HA -0.196 4.150 4.340 0.010 0.000 0.206 300 Q C 1.851 177.914 176.000 0.105 0.000 0.989 300 Q CA 1.645 57.529 55.803 0.135 0.000 0.853 300 Q CB -0.333 28.515 28.738 0.183 0.000 0.907 300 Q HN 0.371 nan 8.270 nan 0.000 0.418 301 F N 0.592 120.537 119.950 -0.008 0.000 2.134 301 F HA -0.208 4.325 4.527 0.010 0.000 0.299 301 F C 1.732 177.361 175.800 -0.286 0.000 1.097 301 F CA 0.893 58.778 58.000 -0.192 0.000 1.264 301 F CB -0.048 38.750 39.000 -0.335 0.000 1.001 301 F HN 0.024 nan 8.300 nan 0.000 0.479 302 L N 0.400 121.566 121.223 -0.095 0.000 2.141 302 L HA -0.168 4.178 4.340 0.010 0.000 0.209 302 L C 2.859 179.625 176.870 -0.174 0.000 1.094 302 L CA 1.957 56.705 54.840 -0.153 0.000 0.763 302 L CB -1.471 40.615 42.059 0.045 0.000 0.908 302 L HN 0.397 nan 8.230 nan 0.000 0.437 303 S N -0.157 115.478 115.700 -0.108 0.000 2.442 303 S HA -0.142 4.334 4.470 0.010 0.000 0.236 303 S C 1.519 176.040 174.600 -0.133 0.000 1.007 303 S CA 1.184 59.331 58.200 -0.087 0.000 0.965 303 S CB -0.710 62.466 63.200 -0.040 0.000 0.773 303 S HN 0.560 nan 8.310 nan 0.000 0.504 304 I N -1.815 118.620 120.570 -0.224 0.000 3.877 304 I HA 0.423 4.599 4.170 0.010 0.000 0.332 304 I C 0.522 176.471 176.117 -0.280 0.000 1.525 304 I CA -0.296 60.875 61.300 -0.215 0.000 1.146 304 I CB -0.978 36.901 38.000 -0.202 0.000 1.137 304 I HN 0.330 nan 8.210 nan 0.000 0.424 305 N N 1.918 120.433 118.700 -0.308 0.000 2.714 305 N HA -0.202 4.543 4.740 0.010 0.000 0.250 305 N C 0.881 176.094 175.510 -0.494 0.000 1.117 305 N CA 0.380 53.247 53.050 -0.305 0.000 0.719 305 N CB -0.826 37.554 38.487 -0.177 0.000 1.081 305 N HN 0.974 nan 8.380 nan 0.000 0.557 306 G N -0.805 107.435 108.800 -0.935 0.000 2.569 306 G HA2 -0.323 3.643 3.960 0.010 0.000 0.259 306 G HA3 -0.323 3.643 3.960 0.010 0.000 0.259 306 G C -0.263 174.213 174.900 -0.706 0.000 1.263 306 G CA 0.239 44.371 45.100 -1.613 0.000 0.928 306 G HN 0.234 nan 8.290 nan 0.000 0.572 307 F N 2.557 122.202 119.950 -0.509 0.000 2.375 307 F HA 0.640 5.173 4.527 0.009 0.000 0.317 307 F C -1.236 174.434 175.800 -0.216 0.000 1.124 307 F CA -2.151 55.660 58.000 -0.315 0.000 1.050 307 F CB 0.674 39.512 39.000 -0.270 0.000 1.314 307 F HN 0.350 nan 8.300 nan 0.000 0.511 308 P HA 0.230 nan 4.420 nan 0.000 0.284 308 P C -0.517 176.799 177.300 0.027 0.000 1.258 308 P CA -0.291 62.840 63.100 0.052 0.000 0.824 308 P CB 1.387 33.175 31.700 0.147 0.000 1.038 309 N N 1.361 120.066 118.700 0.010 0.000 2.322 309 N HA 0.023 4.769 4.740 0.010 0.000 0.181 309 N C 0.683 176.101 175.510 -0.153 0.000 1.088 309 N CA 0.415 53.417 53.050 -0.079 0.000 0.885 309 N CB -0.159 38.315 38.487 -0.021 0.000 1.013 309 N HN 0.509 nan 8.380 nan 0.000 0.472 310 N N -0.024 118.667 118.700 -0.014 0.000 2.434 310 N HA 0.002 4.748 4.740 0.010 0.000 0.196 310 N C -0.731 174.691 175.510 -0.147 0.000 1.183 310 N CA 0.016 53.060 53.050 -0.011 0.000 0.849 310 N CB 0.085 38.582 38.487 0.017 0.000 0.992 310 N HN 0.135 nan 8.380 nan 0.000 0.460 311 Y N 0.250 120.381 120.300 -0.282 0.000 2.454 311 Y HA 0.235 4.790 4.550 0.009 0.000 0.345 311 Y C -0.698 175.014 175.900 -0.313 0.000 0.970 311 Y CA -0.961 57.023 58.100 -0.194 0.000 1.204 311 Y CB 0.023 38.376 38.460 -0.178 0.000 1.122 311 Y HN 0.008 nan 8.280 nan 0.000 0.514 312 W N 2.698 124.036 121.300 0.064 0.000 2.429 312 W HA 0.617 5.282 4.660 0.008 0.000 0.314 312 W C 0.414 176.998 176.519 0.108 0.000 1.062 312 W CA -0.294 57.095 57.345 0.073 0.000 1.211 312 W CB 1.542 31.025 29.460 0.038 0.000 1.305 312 W HN 0.848 nan 8.180 nan 0.000 0.476 313 G N 1.986 111.004 108.800 0.362 0.000 2.655 313 G HA2 -0.218 3.748 3.960 0.010 0.000 0.680 313 G HA3 -0.218 3.748 3.960 0.010 0.000 0.680 313 G C -1.468 173.622 174.900 0.316 0.000 1.302 313 G CA -1.224 44.077 45.100 0.335 0.000 0.872 313 G HN 0.671 nan 8.290 nan 0.000 0.540 314 W N 1.118 122.505 121.300 0.146 0.000 2.170 314 W HA 0.533 5.199 4.660 0.010 0.000 0.336 314 W C 0.882 177.449 176.519 0.081 0.000 1.283 314 W CA 1.995 59.408 57.345 0.114 0.000 1.224 314 W CB 0.722 30.236 29.460 0.091 0.000 1.132 314 W HN 2.452 nan 8.180 nan 0.000 0.571 315 G N 2.713 110.863 108.800 -1.082 0.000 2.728 315 G HA2 0.355 4.321 3.960 0.010 0.000 0.686 315 G HA3 0.355 4.321 3.960 0.010 0.000 0.686 315 G C 0.599 175.214 174.900 -0.475 0.000 1.337 315 G CA 0.170 44.607 45.100 -1.104 0.000 0.861 315 G HN 2.180 nan 8.290 nan 0.000 0.597 316 G N 0.635 109.172 108.800 -0.438 0.000 2.363 316 G HA2 -0.204 3.762 3.960 0.010 0.000 0.238 316 G HA3 -0.204 3.762 3.960 0.010 0.000 0.238 316 G C 1.443 176.052 174.900 -0.486 0.000 1.062 316 G CA 1.435 46.367 45.100 -0.279 0.000 0.629 316 G HN 2.248 nan 8.290 nan 0.000 0.514 317 E N 2.245 122.052 120.200 -0.654 0.000 2.110 317 E HA -0.165 4.191 4.350 0.010 0.000 0.193 317 E C 1.818 178.026 176.600 -0.654 0.000 0.988 317 E CA 2.183 57.971 56.400 -1.019 0.000 0.804 317 E CB -0.759 28.543 29.700 -0.664 0.000 0.745 317 E HN 0.585 nan 8.360 nan 0.000 0.458 318 D N 1.332 121.459 120.400 -0.455 0.000 2.178 318 D HA -0.185 4.461 4.640 0.010 0.000 0.202 318 D C 1.370 177.539 176.300 -0.219 0.000 0.974 318 D CA 1.115 54.911 54.000 -0.339 0.000 0.841 318 D CB -0.559 40.047 40.800 -0.323 0.000 0.953 318 D HN 0.189 nan 8.370 nan 0.000 0.478 319 D N 0.710 120.996 120.400 -0.191 0.000 2.144 319 D HA -0.144 4.502 4.640 0.010 0.000 0.200 319 D C 1.602 177.862 176.300 -0.067 0.000 0.978 319 D CA 1.151 55.111 54.000 -0.066 0.000 0.833 319 D CB -0.274 40.519 40.800 -0.013 0.000 0.961 319 D HN 0.330 nan 8.370 nan 0.000 0.470 320 D N 0.626 120.897 120.400 -0.216 0.000 2.117 320 D HA -0.101 4.545 4.640 0.010 0.000 0.197 320 D C 2.224 178.423 176.300 -0.170 0.000 0.987 320 D CA 0.707 54.600 54.000 -0.179 0.000 0.829 320 D CB -0.035 40.525 40.800 -0.400 0.000 0.961 320 D HN 0.093 nan 8.370 nan 0.000 0.460 321 I N -0.252 120.153 120.570 -0.275 0.000 2.226 321 I HA -0.255 3.921 4.170 0.010 0.000 0.245 321 I C 1.992 177.918 176.117 -0.319 0.000 1.100 321 I CA 0.926 62.050 61.300 -0.295 0.000 1.374 321 I CB -0.409 37.326 38.000 -0.442 0.000 1.057 321 I HN 0.203 nan 8.210 nan 0.000 0.413 322 Y N 2.465 122.519 120.300 -0.411 0.000 2.097 322 Y HA -0.339 4.217 4.550 0.010 0.000 0.282 322 Y C 2.437 178.123 175.900 -0.356 0.000 1.152 322 Y CA 1.965 59.778 58.100 -0.478 0.000 1.136 322 Y CB -0.413 37.861 38.460 -0.311 0.000 0.975 322 Y HN 0.194 nan 8.280 nan 0.000 0.498 323 N N 0.504 119.117 118.700 -0.144 0.000 2.069 323 N HA -0.187 4.559 4.740 0.010 0.000 0.191 323 N C 1.876 177.238 175.510 -0.246 0.000 1.031 323 N CA 1.850 54.757 53.050 -0.238 0.000 0.852 323 N CB -0.501 37.981 38.487 -0.007 0.000 1.018 323 N HN 0.445 nan 8.380 nan 0.000 0.423 324 R N 0.600 121.033 120.500 -0.111 0.000 2.117 324 R HA -0.058 4.288 4.340 0.010 0.000 0.243 324 R C 2.271 178.482 176.300 -0.148 0.000 1.143 324 R CA 0.878 56.951 56.100 -0.044 0.000 0.968 324 R CB -0.482 29.773 30.300 -0.076 0.000 0.863 324 R HN 0.266 nan 8.270 nan 0.000 0.444 325 L N -0.029 121.000 121.223 -0.323 0.000 2.017 325 L HA -0.149 4.196 4.340 0.010 0.000 0.208 325 L C 2.736 179.407 176.870 -0.331 0.000 1.073 325 L CA 1.295 55.928 54.840 -0.345 0.000 0.745 325 L CB -0.666 41.085 42.059 -0.514 0.000 0.894 325 L HN 0.244 nan 8.230 nan 0.000 0.432 326 A N -0.127 122.401 122.820 -0.487 0.000 1.902 326 A HA -0.170 4.156 4.320 0.010 0.000 0.217 326 A C 2.005 179.423 177.584 -0.276 0.000 1.181 326 A CA 1.252 53.021 52.037 -0.447 0.000 0.623 326 A CB -0.906 17.723 19.000 -0.619 0.000 0.818 326 A HN 0.378 nan 8.150 nan 0.000 0.443 327 F N -1.538 118.320 119.950 -0.153 0.000 2.722 327 F HA 0.014 4.547 4.527 0.010 0.000 0.298 327 F C 2.003 177.746 175.800 -0.094 0.000 1.175 327 F CA 0.356 58.295 58.000 -0.102 0.000 1.462 327 F CB 0.268 39.216 39.000 -0.087 0.000 1.111 327 F HN 0.050 nan 8.300 nan 0.000 0.592 328 R N -0.433 120.091 120.500 0.040 0.000 2.549 328 R HA 0.272 4.618 4.340 0.010 0.000 0.344 328 R C 0.891 177.177 176.300 -0.024 0.000 0.979 328 R CA 0.313 56.415 56.100 0.003 0.000 1.140 328 R CB 0.519 30.802 30.300 -0.028 0.000 1.377 328 R HN 0.094 nan 8.270 nan 0.000 0.541 329 G N 0.643 109.417 108.800 -0.044 0.000 2.132 329 G HA2 -0.266 3.700 3.960 0.010 0.000 0.234 329 G HA3 -0.266 3.700 3.960 0.010 0.000 0.234 329 G C 0.039 174.902 174.900 -0.063 0.000 0.989 329 G CA 0.328 45.400 45.100 -0.046 0.000 0.676 329 G HN 0.177 nan 8.290 nan 0.000 0.522 330 M N 1.067 120.606 119.600 -0.102 0.000 2.472 330 M HA 0.603 5.088 4.480 0.010 0.000 0.331 330 M C 0.687 176.894 176.300 -0.154 0.000 1.170 330 M CA -0.344 54.896 55.300 -0.101 0.000 1.009 330 M CB 2.022 34.563 32.600 -0.098 0.000 1.672 330 M HN 0.458 nan 8.290 nan 0.000 0.453 331 S N 0.899 116.535 115.700 -0.107 0.000 2.726 331 S HA 0.787 5.262 4.470 0.010 0.000 0.308 331 S C -0.637 173.911 174.600 -0.086 0.000 1.115 331 S CA -0.907 57.224 58.200 -0.114 0.000 0.965 331 S CB 1.567 64.734 63.200 -0.055 0.000 1.145 331 S HN 0.463 nan 8.310 nan 0.000 0.532 332 V N 1.883 121.768 119.914 -0.048 0.000 2.394 332 V HA 0.603 4.729 4.120 0.010 0.000 0.282 332 V C 0.387 176.514 176.094 0.055 0.000 1.031 332 V CA -0.538 61.781 62.300 0.032 0.000 0.881 332 V CB 1.159 33.047 31.823 0.110 0.000 0.982 332 V HN 0.968 nan 8.190 nan 0.000 0.451 333 S N 6.056 121.784 115.700 0.048 0.000 2.541 333 S HA 0.761 5.237 4.470 0.010 0.000 0.283 333 S C -0.408 174.147 174.600 -0.076 0.000 1.196 333 S CA -0.670 57.504 58.200 -0.045 0.000 1.062 333 S CB 0.671 63.798 63.200 -0.122 0.000 1.009 333 S HN 0.766 nan 8.310 nan 0.000 0.502 334 R N 2.435 122.865 120.500 -0.117 0.000 2.707 334 R HA 0.498 4.843 4.340 0.010 0.000 0.272 334 R C -2.788 173.426 176.300 -0.144 0.000 1.011 334 R CA -1.689 54.341 56.100 -0.117 0.000 0.893 334 R CB 1.706 31.999 30.300 -0.010 0.000 1.233 334 R HN 0.528 nan 8.270 nan 0.000 0.464 335 P HA 0.066 nan 4.420 nan 0.000 0.276 335 P C -0.899 176.369 177.300 -0.054 0.000 1.244 335 P CA -0.546 62.501 63.100 -0.089 0.000 0.801 335 P CB 0.623 32.285 31.700 -0.062 0.000 1.006 336 N N -0.025 118.654 118.700 -0.035 0.000 2.288 336 N HA 0.027 4.773 4.740 0.010 0.000 0.237 336 N C 0.999 176.496 175.510 -0.023 0.000 1.311 336 N CA -0.413 52.622 53.050 -0.025 0.000 0.909 336 N CB 0.471 38.944 38.487 -0.023 0.000 1.167 336 N HN 0.368 nan 8.380 nan 0.000 0.476 337 A N 0.467 123.279 122.820 -0.013 0.000 2.125 337 A HA -0.042 4.284 4.320 0.010 0.000 0.219 337 A C 1.999 179.567 177.584 -0.027 0.000 1.156 337 A CA 0.954 52.989 52.037 -0.003 0.000 0.671 337 A CB -0.505 18.504 19.000 0.015 0.000 0.794 337 A HN 0.512 nan 8.150 nan 0.000 0.459 338 V N 0.195 120.082 119.914 -0.045 0.000 2.374 338 V HA -0.128 3.998 4.120 0.010 0.000 0.241 338 V C 2.332 178.383 176.094 -0.072 0.000 1.034 338 V CA 1.486 63.740 62.300 -0.077 0.000 1.037 338 V CB -0.597 31.180 31.823 -0.076 0.000 0.682 338 V HN 0.762 nan 8.190 nan 0.000 0.463 339 I N -0.062 120.480 120.570 -0.046 0.000 3.001 339 I HA 0.109 4.285 4.170 0.010 0.000 0.268 339 I C 1.771 177.885 176.117 -0.004 0.000 1.267 339 I CA 1.409 62.699 61.300 -0.017 0.000 1.472 339 I CB -0.527 37.480 38.000 0.011 0.000 1.089 339 I HN 0.232 nan 8.210 nan 0.000 0.468 340 G N 1.537 110.326 108.800 -0.018 0.000 3.088 340 G HA2 0.078 4.044 3.960 0.010 0.000 0.212 340 G HA3 0.078 4.044 3.960 0.010 0.000 0.212 340 G C 0.479 175.386 174.900 0.012 0.000 1.173 340 G CA -0.426 44.666 45.100 -0.014 0.000 0.779 340 G HN 0.219 nan 8.290 nan 0.000 0.540 341 K N 0.362 120.756 120.400 -0.010 0.000 2.484 341 K HA 0.200 4.526 4.320 0.010 0.000 0.280 341 K C -0.564 176.087 176.600 0.086 0.000 1.013 341 K CA 0.257 56.552 56.287 0.013 0.000 1.029 341 K CB 0.773 33.156 32.500 -0.196 0.000 0.902 341 K HN 0.083 nan 8.250 nan 0.000 0.481 342 C N 2.269 121.694 119.300 0.207 0.000 2.888 342 C HA 0.439 4.905 4.460 0.010 0.000 0.308 342 C C -0.177 174.924 174.990 0.186 0.000 1.213 342 C CA -0.901 58.209 59.018 0.154 0.000 1.461 342 C CB 2.005 29.819 27.740 0.122 0.000 1.934 342 C HN 0.785 nan 8.230 nan 0.000 0.474 343 R N 1.833 122.410 120.500 0.130 0.000 2.514 343 R HA 0.645 4.991 4.340 0.010 0.000 0.301 343 R C -0.861 175.515 176.300 0.126 0.000 0.962 343 R CA -0.437 55.745 56.100 0.136 0.000 0.882 343 R CB 1.786 32.179 30.300 0.155 0.000 1.143 343 R HN 0.704 nan 8.270 nan 0.000 0.452 344 M N 4.907 124.534 119.600 0.045 0.000 2.125 344 M HA 0.366 4.852 4.480 0.010 0.000 0.321 344 M C -0.713 175.508 176.300 -0.131 0.000 0.983 344 M CA -0.711 54.570 55.300 -0.032 0.000 0.934 344 M CB 1.039 33.609 32.600 -0.050 0.000 1.542 344 M HN 0.584 nan 8.290 nan 0.000 0.424 345 I N 5.527 125.859 120.570 -0.396 0.000 2.821 345 I HA -0.079 4.097 4.170 0.010 0.000 0.294 345 I C 0.745 176.701 176.117 -0.268 0.000 1.210 345 I CA 0.217 61.128 61.300 -0.648 0.000 1.430 345 I CB -0.032 37.338 38.000 -1.050 0.000 1.356 345 I HN 0.563 nan 8.210 nan 0.000 0.563 346 R N 5.455 125.856 120.500 -0.165 0.000 2.570 346 R HA 0.215 4.561 4.340 0.010 0.000 0.277 346 R C -0.450 175.827 176.300 -0.039 0.000 1.039 346 R CA 0.016 56.029 56.100 -0.145 0.000 1.065 346 R CB 0.228 30.476 30.300 -0.086 0.000 0.964 346 R HN 0.792 nan 8.270 nan 0.000 0.428 347 H N -2.903 116.131 119.070 -0.059 0.000 3.024 347 H HA 0.324 4.886 4.556 0.010 0.000 0.324 347 H C -1.321 173.984 175.328 -0.039 0.000 1.347 347 H CA -0.763 55.283 56.048 -0.002 0.000 1.182 347 H CB 0.752 30.576 29.762 0.103 0.000 1.889 347 H HN 0.409 nan 8.280 nan 0.000 0.528 348 S N 0.197 115.990 115.700 0.155 0.000 2.646 348 S HA 0.425 4.900 4.470 0.010 0.000 0.276 348 S C 0.001 174.692 174.600 0.151 0.000 1.222 348 S CA -0.860 57.374 58.200 0.058 0.000 1.014 348 S CB 0.624 63.827 63.200 0.005 0.000 0.991 348 S HN 0.764 nan 8.310 nan 0.000 0.533 349 R N 2.295 122.802 120.500 0.012 0.000 2.522 349 R HA 0.068 4.414 4.340 0.010 0.000 0.284 349 R C -0.545 175.731 176.300 -0.039 0.000 1.032 349 R CA 0.370 56.447 56.100 -0.037 0.000 1.049 349 R CB -0.107 30.090 30.300 -0.171 0.000 0.956 349 R HN 0.550 nan 8.270 nan 0.000 0.422 350 D N 3.768 124.132 120.400 -0.061 0.000 2.339 350 D HA 0.070 4.716 4.640 0.010 0.000 0.245 350 D C -0.115 176.160 176.300 -0.042 0.000 1.115 350 D CA -0.048 53.904 54.000 -0.080 0.000 0.917 350 D CB 0.775 41.480 40.800 -0.158 0.000 1.192 350 D HN 0.417 nan 8.370 nan 0.000 0.428 351 K N 1.131 121.513 120.400 -0.031 0.000 2.319 351 K HA 0.031 4.357 4.320 0.010 0.000 0.265 351 K C 0.549 177.165 176.600 0.028 0.000 1.000 351 K CA -0.297 55.990 56.287 0.000 0.000 0.943 351 K CB 0.534 33.034 32.500 -0.001 0.000 0.950 351 K HN 0.200 nan 8.250 nan 0.000 0.485 352 K N 0.393 120.830 120.400 0.062 0.000 3.446 352 K HA -0.205 4.121 4.320 0.010 0.000 0.312 352 K C -0.488 176.218 176.600 0.177 0.000 1.329 352 K CA 1.085 57.440 56.287 0.114 0.000 0.935 352 K CB -1.896 30.676 32.500 0.120 0.000 1.281 352 K HN 0.773 nan 8.250 nan 0.000 0.457 353 N N 1.061 119.846 118.700 0.141 0.000 2.622 353 N HA 0.109 4.854 4.740 0.010 0.000 0.304 353 N C -0.894 174.735 175.510 0.197 0.000 1.844 353 N CA -0.179 52.994 53.050 0.205 0.000 0.886 353 N CB 0.640 39.195 38.487 0.114 0.000 1.366 353 N HN 0.076 nan 8.380 nan 0.000 0.491 354 E N 0.343 120.643 120.200 0.167 0.000 2.392 354 E HA 0.280 4.636 4.350 0.010 0.000 0.259 354 E C -2.297 174.444 176.600 0.235 0.000 1.108 354 E CA -1.586 54.895 56.400 0.136 0.000 0.916 354 E CB 0.202 29.960 29.700 0.097 0.000 0.989 354 E HN 0.237 nan 8.360 nan 0.000 0.432 355 P HA -0.078 nan 4.420 nan 0.000 0.261 355 P C -0.704 176.745 177.300 0.248 0.000 1.183 355 P CA 0.179 63.497 63.100 0.363 0.000 0.761 355 P CB 0.284 32.142 31.700 0.263 0.000 0.785 356 N N 5.579 124.416 118.700 0.229 0.000 2.399 356 N HA 0.071 4.817 4.740 0.010 0.000 0.259 356 N C -1.674 173.873 175.510 0.061 0.000 1.160 356 N CA -2.109 51.020 53.050 0.132 0.000 0.946 356 N CB 0.126 38.681 38.487 0.113 0.000 1.156 356 N HN 0.175 nan 8.380 nan 0.000 0.489 357 P HA -0.090 nan 4.420 nan 0.000 0.226 357 P C 0.323 177.657 177.300 0.056 0.000 1.146 357 P CA 1.225 64.371 63.100 0.077 0.000 0.773 357 P CB 0.293 32.041 31.700 0.080 0.000 0.772 358 Q N -1.011 118.799 119.800 0.018 0.000 2.352 358 Q HA 0.072 4.418 4.340 0.010 0.000 0.212 358 Q C 2.131 178.105 176.000 -0.044 0.000 0.888 358 Q CA -0.116 55.688 55.803 0.003 0.000 0.934 358 Q CB -0.181 28.548 28.738 -0.016 0.000 1.093 358 Q HN 0.365 nan 8.270 nan 0.000 0.523 359 R N 0.778 121.206 120.500 -0.120 0.000 2.134 359 R HA -0.204 4.142 4.340 0.010 0.000 0.248 359 R C 1.564 177.789 176.300 -0.126 0.000 1.143 359 R CA 1.950 57.959 56.100 -0.151 0.000 0.957 359 R CB -1.066 29.044 30.300 -0.317 0.000 0.867 359 R HN 0.176 nan 8.270 nan 0.000 0.441 360 F N 1.196 121.192 119.950 0.078 0.000 2.216 360 F HA -0.144 4.389 4.527 0.010 0.000 0.300 360 F C 2.240 178.060 175.800 0.034 0.000 1.085 360 F CA 1.361 59.389 58.000 0.048 0.000 1.326 360 F CB -0.229 38.791 39.000 0.033 0.000 1.027 360 F HN 0.189 nan 8.300 nan 0.000 0.497 361 D N -0.157 120.355 120.400 0.188 0.000 2.183 361 D HA -0.063 4.583 4.640 0.010 0.000 0.205 361 D C 2.188 178.564 176.300 0.127 0.000 0.962 361 D CA 0.825 54.909 54.000 0.141 0.000 0.849 361 D CB 0.076 40.964 40.800 0.146 0.000 0.978 361 D HN 0.041 nan 8.370 nan 0.000 0.488 362 R N 0.122 120.675 120.500 0.088 0.000 2.096 362 R HA -0.027 4.318 4.340 0.010 0.000 0.235 362 R C 2.347 178.748 176.300 0.169 0.000 1.127 362 R CA 0.789 56.933 56.100 0.074 0.000 0.968 362 R CB -0.336 29.823 30.300 -0.234 0.000 0.861 362 R HN 0.317 nan 8.270 nan 0.000 0.440 363 I N 0.977 121.659 120.570 0.187 0.000 2.454 363 I HA -0.210 3.966 4.170 0.010 0.000 0.254 363 I C 2.300 178.467 176.117 0.082 0.000 1.156 363 I CA 0.909 62.316 61.300 0.179 0.000 1.433 363 I CB -0.210 37.889 38.000 0.164 0.000 1.082 363 I HN 0.185 nan 8.210 nan 0.000 0.432 364 A N -0.611 122.180 122.820 -0.048 0.000 2.167 364 A HA -0.127 4.199 4.320 0.010 0.000 0.214 364 A C 1.484 178.819 177.584 -0.416 0.000 1.151 364 A CA 1.075 52.969 52.037 -0.238 0.000 0.735 364 A CB -0.759 18.018 19.000 -0.371 0.000 0.802 364 A HN 0.528 nan 8.150 nan 0.000 0.467 365 H N -2.037 117.095 119.070 0.103 0.000 2.784 365 H HA 0.120 4.682 4.556 0.010 0.000 0.273 365 H C 1.690 177.050 175.328 0.052 0.000 1.112 365 H CA 0.476 56.559 56.048 0.058 0.000 1.162 365 H CB 0.349 30.126 29.762 0.026 0.000 1.586 365 H HN 0.326 nan 8.280 nan 0.000 0.548 366 T N 1.030 115.692 114.554 0.180 0.000 2.653 366 T HA -0.343 4.013 4.350 0.010 0.000 0.267 366 T C 2.022 176.750 174.700 0.046 0.000 1.037 366 T CA 2.124 64.331 62.100 0.178 0.000 1.159 366 T CB -0.095 68.934 68.868 0.269 0.000 0.859 366 T HN 0.275 nan 8.240 nan 0.000 0.449 367 K N 1.609 121.911 120.400 -0.164 0.000 2.077 367 K HA -0.228 4.098 4.320 0.010 0.000 0.213 367 K C 2.287 178.693 176.600 -0.324 0.000 1.051 367 K CA 2.229 58.086 56.287 -0.716 0.000 0.929 367 K CB -0.254 31.516 32.500 -1.215 0.000 0.715 367 K HN 0.744 nan 8.250 nan 0.000 0.451 368 E N -1.177 118.930 120.200 -0.155 0.000 2.102 368 E HA -0.095 4.261 4.350 0.010 0.000 0.190 368 E C 1.788 178.359 176.600 -0.049 0.000 0.971 368 E CA 1.430 57.775 56.400 -0.092 0.000 0.821 368 E CB -0.611 29.057 29.700 -0.053 0.000 0.777 368 E HN 0.442 nan 8.360 nan 0.000 0.460 369 T N 0.832 115.385 114.554 -0.003 0.000 2.915 369 T HA -0.146 4.210 4.350 0.010 0.000 0.269 369 T C 2.222 176.926 174.700 0.006 0.000 1.071 369 T CA 1.406 63.514 62.100 0.013 0.000 1.132 369 T CB -0.594 68.307 68.868 0.056 0.000 0.878 369 T HN 0.381 nan 8.240 nan 0.000 0.479 370 M N 0.388 119.986 119.600 -0.004 0.000 2.460 370 M HA 0.181 4.667 4.480 0.010 0.000 0.263 370 M C 1.738 178.011 176.300 -0.045 0.000 1.071 370 M CA 1.363 56.652 55.300 -0.019 0.000 1.096 370 M CB -0.816 31.773 32.600 -0.017 0.000 1.408 370 M HN 0.175 nan 8.290 nan 0.000 0.463 371 L N 0.676 121.870 121.223 -0.049 0.000 2.313 371 L HA 0.004 4.350 4.340 0.010 0.000 0.214 371 L C 2.355 179.203 176.870 -0.038 0.000 1.119 371 L CA 1.060 55.869 54.840 -0.051 0.000 0.809 371 L CB -0.285 41.740 42.059 -0.056 0.000 0.933 371 L HN 0.597 nan 8.230 nan 0.000 0.449 372 S N -3.436 112.248 115.700 -0.027 0.000 2.603 372 S HA 0.090 4.566 4.470 0.010 0.000 0.232 372 S C 0.156 174.754 174.600 -0.004 0.000 1.016 372 S CA -0.456 57.735 58.200 -0.016 0.000 0.976 372 S CB 0.247 63.439 63.200 -0.013 0.000 0.921 372 S HN 0.237 nan 8.310 nan 0.000 0.516 373 D N 0.222 120.620 120.400 -0.003 0.000 2.440 373 D HA 0.665 5.311 4.640 0.010 0.000 0.252 373 D C 0.183 176.478 176.300 -0.008 0.000 1.180 373 D CA 0.201 54.207 54.000 0.011 0.000 0.894 373 D CB 0.963 41.783 40.800 0.034 0.000 1.111 373 D HN 0.346 nan 8.370 nan 0.000 0.544 374 G N 2.269 111.056 108.800 -0.022 0.000 2.552 374 G HA2 -0.026 3.940 3.960 0.010 0.000 0.137 374 G HA3 -0.026 3.940 3.960 0.010 0.000 0.137 374 G C 0.458 175.322 174.900 -0.059 0.000 1.135 374 G CA -0.331 44.730 45.100 -0.065 0.000 1.047 374 G HN 0.390 nan 8.290 nan 0.000 0.501 375 L N 1.396 122.547 121.223 -0.120 0.000 2.013 375 L HA -0.128 4.217 4.340 0.010 0.000 0.212 375 L C 2.840 179.715 176.870 0.010 0.000 1.073 375 L CA 2.383 57.192 54.840 -0.052 0.000 0.753 375 L CB -0.382 41.615 42.059 -0.104 0.000 0.890 375 L HN 0.728 nan 8.230 nan 0.000 0.432 376 N N -0.958 117.733 118.700 -0.015 0.000 2.585 376 N HA -0.151 4.595 4.740 0.010 0.000 0.188 376 N C 1.126 176.648 175.510 0.021 0.000 1.102 376 N CA 1.290 54.344 53.050 0.006 0.000 0.920 376 N CB -0.355 38.125 38.487 -0.011 0.000 0.963 376 N HN 0.368 nan 8.380 nan 0.000 0.447 377 S N -1.447 114.268 115.700 0.026 0.000 2.846 377 S HA 0.252 4.728 4.470 0.010 0.000 0.249 377 S C 0.036 174.676 174.600 0.066 0.000 1.028 377 S CA -0.886 57.337 58.200 0.039 0.000 1.043 377 S CB -0.416 62.803 63.200 0.031 0.000 0.990 377 S HN 0.172 nan 8.310 nan 0.000 0.564 378 L N 3.900 125.175 121.223 0.085 0.000 2.360 378 L HA 0.640 4.986 4.340 0.010 0.000 0.276 378 L C -0.247 176.729 176.870 0.177 0.000 1.121 378 L CA 0.914 55.838 54.840 0.141 0.000 0.845 378 L CB 0.763 42.923 42.059 0.168 0.000 1.143 378 L HN 0.448 nan 8.230 nan 0.000 0.452 379 T N 2.631 117.307 114.554 0.204 0.000 2.916 379 T HA 0.741 5.097 4.350 0.010 0.000 0.298 379 T C -0.886 173.972 174.700 0.263 0.000 1.031 379 T CA -0.530 61.661 62.100 0.151 0.000 0.993 379 T CB 1.324 70.242 68.868 0.084 0.000 1.045 379 T HN 0.763 nan 8.240 nan 0.000 0.454 380 Y N -0.144 120.193 120.300 0.062 0.000 2.702 380 Y HA 0.741 5.296 4.550 0.009 0.000 0.336 380 Y C -1.936 174.001 175.900 0.061 0.000 1.203 380 Y CA -1.693 56.447 58.100 0.066 0.000 1.072 380 Y CB 1.414 39.913 38.460 0.065 0.000 1.327 380 Y HN 0.734 nan 8.280 nan 0.000 0.456 381 M N 2.864 122.548 119.600 0.140 0.000 2.321 381 M HA 0.553 5.039 4.480 0.010 0.000 0.315 381 M C -1.399 175.007 176.300 0.175 0.000 1.052 381 M CA -1.164 54.163 55.300 0.045 0.000 0.936 381 M CB 2.410 35.037 32.600 0.046 0.000 1.639 381 M HN 0.545 nan 8.290 nan 0.000 0.433 382 V N 4.706 124.704 119.914 0.142 0.000 2.455 382 V HA 0.140 4.266 4.120 0.010 0.000 0.273 382 V C 0.907 177.073 176.094 0.119 0.000 1.045 382 V CA 0.088 62.499 62.300 0.184 0.000 0.976 382 V CB 0.951 32.880 31.823 0.177 0.000 0.993 382 V HN 0.870 nan 8.190 nan 0.000 0.475 383 L N 3.081 124.378 121.223 0.122 0.000 2.357 383 L HA 0.396 4.742 4.340 0.010 0.000 0.211 383 L C 0.887 177.808 176.870 0.084 0.000 1.075 383 L CA 0.647 55.544 54.840 0.094 0.000 0.830 383 L CB 0.346 42.464 42.059 0.099 0.000 0.996 383 L HN 0.703 nan 8.230 nan 0.000 0.467 384 E N -0.117 120.140 120.200 0.095 0.000 2.388 384 E HA 0.281 4.636 4.350 0.010 0.000 0.289 384 E C -1.808 174.842 176.600 0.084 0.000 0.944 384 E CA -0.287 56.159 56.400 0.077 0.000 0.792 384 E CB 2.617 32.361 29.700 0.073 0.000 1.239 384 E HN -0.263 nan 8.360 nan 0.000 0.412 385 V N 4.467 124.418 119.914 0.061 0.000 2.357 385 V HA 0.331 4.457 4.120 0.010 0.000 0.284 385 V C -0.558 175.538 176.094 0.004 0.000 1.018 385 V CA -0.475 61.860 62.300 0.060 0.000 0.841 385 V CB 1.484 33.347 31.823 0.067 0.000 0.991 385 V HN 0.605 nan 8.190 nan 0.000 0.437 386 Q N 5.095 124.889 119.800 -0.010 0.000 2.331 386 Q HA 0.570 4.916 4.340 0.010 0.000 0.267 386 Q C -0.810 175.085 176.000 -0.175 0.000 1.006 386 Q CA -0.846 54.876 55.803 -0.135 0.000 0.818 386 Q CB 2.392 31.041 28.738 -0.149 0.000 1.276 386 Q HN 0.498 nan 8.270 nan 0.000 0.450 387 R N 2.895 123.239 120.500 -0.261 0.000 2.247 387 R HA 0.333 4.679 4.340 0.010 0.000 0.329 387 R C -0.958 175.144 176.300 -0.330 0.000 1.014 387 R CA -0.298 55.670 56.100 -0.220 0.000 0.907 387 R CB 0.207 30.419 30.300 -0.145 0.000 1.146 387 R HN 0.600 nan 8.270 nan 0.000 0.499 388 Y N 2.929 123.030 120.300 -0.333 0.000 2.496 388 Y HA 0.245 4.799 4.550 0.008 0.000 0.325 388 Y C -0.885 174.853 175.900 -0.270 0.000 1.271 388 Y CA -1.924 55.955 58.100 -0.367 0.000 1.368 388 Y CB 0.772 38.820 38.460 -0.687 0.000 1.415 388 Y HN 0.305 nan 8.280 nan 0.000 0.527 389 P HA -0.096 nan 4.420 nan 0.000 0.217 389 P C 0.664 177.953 177.300 -0.018 0.000 1.151 389 P CA 1.643 64.727 63.100 -0.027 0.000 0.828 389 P CB 0.381 32.070 31.700 -0.018 0.000 0.788 390 L N -1.795 119.436 121.223 0.014 0.000 2.611 390 L HA 0.202 4.548 4.340 0.010 0.000 0.229 390 L C 0.393 177.551 176.870 0.480 0.000 1.137 390 L CA -0.272 54.678 54.840 0.183 0.000 0.901 390 L CB -0.675 41.539 42.059 0.259 0.000 1.098 390 L HN 0.095 nan 8.230 nan 0.000 0.456 391 Y N -4.560 115.829 120.300 0.147 0.000 2.927 391 Y HA 0.323 4.878 4.550 0.008 0.000 0.392 391 Y C -1.158 174.758 175.900 0.025 0.000 1.159 391 Y CA -1.466 56.681 58.100 0.079 0.000 1.220 391 Y CB 0.363 38.860 38.460 0.062 0.000 1.506 391 Y HN -0.291 nan 8.280 nan 0.000 0.481 392 T N 2.629 117.268 114.554 0.142 0.000 2.786 392 T HA 0.434 4.790 4.350 0.010 0.000 0.283 392 T C -1.175 173.636 174.700 0.184 0.000 0.992 392 T CA -0.807 61.304 62.100 0.017 0.000 0.954 392 T CB 0.972 69.685 68.868 -0.257 0.000 0.934 392 T HN 0.688 nan 8.240 nan 0.000 0.440 393 K N 4.445 124.991 120.400 0.243 0.000 2.274 393 K HA 0.611 4.937 4.320 0.010 0.000 0.262 393 K C -1.098 175.597 176.600 0.159 0.000 0.961 393 K CA -0.683 55.739 56.287 0.224 0.000 0.833 393 K CB 0.746 33.445 32.500 0.332 0.000 1.102 393 K HN 0.546 nan 8.250 nan 0.000 0.436 394 I N 3.672 124.333 120.570 0.151 0.000 2.382 394 I HA 0.168 4.344 4.170 0.010 0.000 0.286 394 I C -0.378 175.829 176.117 0.150 0.000 1.002 394 I CA -0.764 60.627 61.300 0.151 0.000 1.135 394 I CB 2.137 40.238 38.000 0.170 0.000 1.288 394 I HN 0.558 nan 8.210 nan 0.000 0.448 395 T N 6.360 121.004 114.554 0.149 0.000 2.771 395 T HA 0.520 4.876 4.350 0.010 0.000 0.291 395 T C -0.071 174.720 174.700 0.152 0.000 0.954 395 T CA -0.465 61.728 62.100 0.156 0.000 1.045 395 T CB 1.209 70.166 68.868 0.148 0.000 0.917 395 T HN 0.437 nan 8.240 nan 0.000 0.484 396 V N 0.233 120.237 119.914 0.151 0.000 3.040 396 V HA 0.735 4.861 4.120 0.010 0.000 0.312 396 V C -1.121 175.069 176.094 0.161 0.000 1.115 396 V CA -1.248 61.157 62.300 0.175 0.000 0.998 396 V CB 2.382 34.314 31.823 0.181 0.000 1.042 396 V HN 0.650 nan 8.190 nan 0.000 0.433 397 D N 2.117 122.625 120.400 0.180 0.000 2.392 397 D HA 0.441 5.087 4.640 0.010 0.000 0.228 397 D C 0.567 176.982 176.300 0.192 0.000 1.074 397 D CA -0.548 53.547 54.000 0.158 0.000 0.838 397 D CB 1.335 42.212 40.800 0.128 0.000 1.067 397 D HN 0.770 nan 8.370 nan 0.000 0.511 398 I N 1.178 121.861 120.570 0.189 0.000 3.914 398 I HA 0.529 4.705 4.170 0.010 0.000 0.333 398 I C 0.943 177.238 176.117 0.297 0.000 1.449 398 I CA -0.406 61.026 61.300 0.220 0.000 1.135 398 I CB -0.158 37.920 38.000 0.129 0.000 1.073 398 I HN 0.451 nan 8.210 nan 0.000 0.401 399 G N 2.070 111.013 108.800 0.239 0.000 2.615 399 G HA2 -0.155 3.811 3.960 0.010 0.000 0.218 399 G HA3 -0.155 3.811 3.960 0.010 0.000 0.218 399 G C -0.176 174.805 174.900 0.134 0.000 1.339 399 G CA -0.141 45.077 45.100 0.197 0.000 0.884 399 G HN 0.753 nan 8.290 nan 0.000 0.559 400 T N -1.872 112.614 114.554 -0.114 0.000 2.883 400 T HA 0.741 5.097 4.350 0.010 0.000 0.296 400 T C -3.273 170.785 174.700 -1.070 0.000 1.117 400 T CA -1.291 60.456 62.100 -0.587 0.000 1.006 400 T CB 2.392 71.062 68.868 -0.330 0.000 1.191 400 T HN 0.560 nan 8.240 nan 0.000 0.508 401 P HA 0.298 nan 4.420 nan 0.000 0.266 401 P C -0.481 176.465 177.300 -0.590 0.000 1.215 401 P CA 0.076 62.221 63.100 -1.593 0.000 0.763 401 P CB 0.316 31.306 31.700 -1.183 0.000 0.806 402 S N 0.000 115.523 115.700 -0.295 0.000 2.498 402 S HA 0.000 4.476 4.470 0.010 0.000 0.327 402 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 402 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517