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 3jxj_1_B DATA FIRST_RESID 132 DATA SEQUENCE MKVFNRPILF DIVSRGSPDG LEGLLSFLLT HKKRLTDEEF REPSTGKTCL DATA SEQUENCE PKALLNLSAG RNDTIPILLD IAEKTGNMRE FINSPFRDVY YRGQTALHIA DATA SEQUENCE IERRCKHYVE LLVEKGADVH AQARGRFFXX XXXXXYFYFG ELPLSLAACT DATA SEQUENCE NQPHIVHYLT ENGHKQADLR RQDSRGNTVL HALVAIADNT RENTKFVTKM DATA SEQUENCE YDLLLIKCAK LFPDTNLEAL LNNDGLSPLM MAAKTGKIGI FQHIIRREIA DATA SEQUENCE DAAAHH 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 132 M HA 0.000 nan 4.480 nan 0.000 0.227 132 M C 0.000 176.335 176.300 0.058 0.000 1.140 132 M CA 0.000 55.360 55.300 0.101 0.000 0.988 132 M CB 0.000 32.690 32.600 0.150 0.000 1.302 133 K N 1.759 122.182 120.400 0.040 0.000 2.326 133 K HA 0.811 -5.754 4.320 -18.142 0.000 0.275 133 K C -0.691 175.777 176.600 -0.219 0.000 1.018 133 K CA -0.204 56.016 56.287 -0.112 0.000 0.962 133 K CB 0.895 33.342 32.500 -0.089 0.000 0.953 133 K HN 0.786 nan 8.250 nan 0.000 0.475 134 V N 5.062 124.687 119.914 -0.481 0.000 2.604 134 V HA 0.468 -6.297 4.120 -18.142 0.000 0.305 134 V C -0.789 174.724 176.094 -0.968 0.000 1.043 134 V CA -0.810 61.034 62.300 -0.760 0.000 0.888 134 V CB 1.223 32.832 31.823 -0.357 0.000 0.995 134 V HN 0.599 nan 8.190 nan 0.000 0.429 135 F N 3.050 122.333 119.950 -1.111 0.000 2.556 135 F HA 0.742 -5.616 4.527 -18.141 0.000 0.327 135 F C 0.267 176.016 175.800 -0.085 0.000 1.059 135 F CA -0.454 57.271 58.000 -0.459 0.000 0.953 135 F CB 2.279 41.071 39.000 -0.348 0.000 1.227 135 F HN 0.739 nan 8.300 nan 0.000 0.478 136 N N -0.826 118.053 118.700 0.299 0.000 3.039 136 N HA 0.361 -5.784 4.740 -18.142 0.000 0.257 136 N C 0.155 175.854 175.510 0.315 0.000 1.497 136 N CA -1.107 52.117 53.050 0.291 0.000 0.861 136 N CB 0.971 39.490 38.487 0.053 0.000 1.479 136 N HN 0.454 nan 8.380 nan 0.000 0.547 137 R N -0.269 120.303 120.500 0.120 0.000 2.097 137 R HA -0.043 -6.588 4.340 -18.142 0.000 0.236 137 R C -0.886 175.418 176.300 0.007 0.000 1.135 137 R CA 2.328 58.440 56.100 0.019 0.000 0.934 137 R CB -1.267 28.844 30.300 -0.315 0.000 0.846 137 R HN 0.585 nan 8.270 nan 0.000 0.431 138 P HA -0.171 nan 4.420 nan 0.000 0.216 138 P C 1.379 178.752 177.300 0.122 0.000 1.150 138 P CA 1.519 64.631 63.100 0.020 0.000 0.837 138 P CB -0.149 31.543 31.700 -0.014 0.000 0.786 139 I N -1.116 119.529 120.570 0.126 0.000 2.202 139 I HA -0.218 -6.933 4.170 -18.142 0.000 0.242 139 I C 2.506 178.768 176.117 0.243 0.000 1.091 139 I CA 0.993 62.379 61.300 0.143 0.000 1.368 139 I CB -0.626 37.425 38.000 0.084 0.000 1.058 139 I HN -0.098 nan 8.210 nan 0.000 0.410 140 L N 0.030 121.455 121.223 0.336 0.000 2.056 140 L HA -0.172 -6.717 4.340 -18.142 0.000 0.207 140 L C 2.136 179.206 176.870 0.334 0.000 1.078 140 L CA 1.901 56.942 54.840 0.335 0.000 0.749 140 L CB -0.572 41.712 42.059 0.374 0.000 0.901 140 L HN 0.020 nan 8.230 nan 0.000 0.433 141 F N -0.156 119.851 119.950 0.096 0.000 2.259 141 F HA -0.131 -6.490 4.527 -18.143 0.000 0.298 141 F C 2.354 178.179 175.800 0.041 0.000 1.088 141 F CA 1.352 59.388 58.000 0.060 0.000 1.358 141 F CB -0.815 38.218 39.000 0.055 0.000 1.040 141 F HN 0.277 nan 8.300 nan 0.000 0.505 142 D N 0.306 120.843 120.400 0.228 0.000 2.084 142 D HA -0.176 -6.421 4.640 -18.142 0.000 0.194 142 D C 2.253 178.603 176.300 0.084 0.000 0.990 142 D CA 1.464 55.540 54.000 0.126 0.000 0.826 142 D CB -0.226 40.634 40.800 0.101 0.000 0.971 142 D HN 0.255 nan 8.370 nan 0.000 0.453 143 I N 0.338 120.967 120.570 0.098 0.000 2.163 143 I HA -0.246 -6.961 4.170 -18.142 0.000 0.243 143 I C 2.538 178.672 176.117 0.029 0.000 1.085 143 I CA 1.362 62.703 61.300 0.069 0.000 1.347 143 I CB -0.393 37.667 38.000 0.100 0.000 1.044 143 I HN 0.128 nan 8.210 nan 0.000 0.408 144 V N -1.320 118.597 119.914 0.006 0.000 2.548 144 V HA -0.157 -6.922 4.120 -18.142 0.000 0.249 144 V C 2.483 178.538 176.094 -0.065 0.000 1.055 144 V CA 1.806 64.074 62.300 -0.053 0.000 1.065 144 V CB -0.980 30.773 31.823 -0.118 0.000 0.681 144 V HN 0.520 nan 8.190 nan 0.000 0.462 145 S N 0.692 116.363 115.700 -0.047 0.000 2.406 145 S HA -0.088 -6.503 4.470 -18.142 0.000 0.228 145 S C 2.125 176.716 174.600 -0.015 0.000 1.020 145 S CA 1.149 59.326 58.200 -0.039 0.000 0.965 145 S CB -0.565 62.629 63.200 -0.009 0.000 0.798 145 S HN 0.644 nan 8.310 nan 0.000 0.488 146 R N 1.072 121.572 120.500 0.001 0.000 2.119 146 R HA 0.206 -6.339 4.340 -18.142 0.000 0.222 146 R C 1.333 177.634 176.300 0.002 0.000 1.088 146 R CA 0.555 56.659 56.100 0.006 0.000 0.984 146 R CB -0.495 29.814 30.300 0.016 0.000 0.884 146 R HN 0.602 nan 8.270 nan 0.000 0.447 147 G N 1.341 110.139 108.800 -0.004 0.000 2.248 147 G HA2 -0.235 -7.160 3.960 -18.142 0.000 0.252 147 G HA3 -0.235 -7.160 3.960 -18.142 0.000 0.252 147 G C -0.322 174.583 174.900 0.008 0.000 1.085 147 G CA 0.294 45.391 45.100 -0.004 0.000 0.845 147 G HN 0.269 nan 8.290 nan 0.000 0.494 148 S N 0.667 116.374 115.700 0.012 0.000 2.448 148 S HA 0.670 -5.744 4.470 -18.142 0.000 0.320 148 S C -0.166 174.446 174.600 0.019 0.000 1.071 148 S CA -0.936 57.275 58.200 0.018 0.000 1.113 148 S CB 1.477 64.692 63.200 0.024 0.000 0.972 148 S HN 0.196 nan 8.310 nan 0.000 0.465 149 P HA 0.039 nan 4.420 nan 0.000 0.225 149 P C 0.374 177.685 177.300 0.019 0.000 1.156 149 P CA 0.695 63.802 63.100 0.012 0.000 0.787 149 P CB 0.158 31.865 31.700 0.013 0.000 0.802 150 D N 0.363 120.778 120.400 0.025 0.000 2.218 150 D HA -0.075 -6.320 4.640 -18.142 0.000 0.204 150 D C 2.262 178.593 176.300 0.051 0.000 0.976 150 D CA 1.463 55.481 54.000 0.031 0.000 0.853 150 D CB -1.075 39.740 40.800 0.025 0.000 0.939 150 D HN 0.206 nan 8.370 nan 0.000 0.481 151 G N 0.098 108.935 108.800 0.061 0.000 2.471 151 G HA2 -0.128 -7.053 3.960 -18.142 0.000 0.219 151 G HA3 -0.128 -7.053 3.960 -18.142 0.000 0.219 151 G C 1.343 176.349 174.900 0.177 0.000 1.125 151 G CA 0.057 45.221 45.100 0.107 0.000 0.775 151 G HN 0.285 nan 8.290 nan 0.000 0.548 152 L N 0.912 122.186 121.223 0.085 0.000 2.591 152 L HA 0.180 -6.365 4.340 -18.142 0.000 0.228 152 L C 0.994 177.870 176.870 0.009 0.000 1.133 152 L CA -0.273 54.565 54.840 -0.004 0.000 0.880 152 L CB -0.285 41.728 42.059 -0.076 0.000 1.033 152 L HN 0.416 nan 8.230 nan 0.000 0.450 153 E N 0.027 120.280 120.200 0.089 0.000 2.392 153 E HA 0.296 -6.239 4.350 -18.142 0.000 0.264 153 E C 1.116 177.819 176.600 0.172 0.000 1.024 153 E CA 0.272 56.724 56.400 0.086 0.000 0.903 153 E CB 0.594 30.336 29.700 0.071 0.000 0.963 153 E HN 0.174 nan 8.360 nan 0.000 0.432 154 G N 2.186 111.064 108.800 0.130 0.000 2.179 154 G HA2 -0.335 -7.260 3.960 -18.142 0.000 0.260 154 G HA3 -0.335 -7.259 3.960 -18.142 0.000 0.260 154 G C 0.477 175.527 174.900 0.250 0.000 0.977 154 G CA 0.375 45.597 45.100 0.203 0.000 0.641 154 G HN 0.554 nan 8.290 nan 0.000 0.533 155 L N 0.083 121.298 121.223 -0.013 0.000 2.072 155 L HA 0.373 -6.172 4.340 -18.142 0.000 0.205 155 L C 2.515 179.305 176.870 -0.133 0.000 1.079 155 L CA 2.550 57.148 54.840 -0.404 0.000 0.752 155 L CB -0.516 41.033 42.059 -0.851 0.000 0.906 155 L HN 0.347 nan 8.230 nan 0.000 0.436 156 L N -0.779 120.385 121.223 -0.097 0.000 2.012 156 L HA -0.188 -6.733 4.340 -18.142 0.000 0.210 156 L C 2.491 179.371 176.870 0.015 0.000 1.073 156 L CA 2.188 56.990 54.840 -0.063 0.000 0.748 156 L CB -1.033 40.991 42.059 -0.057 0.000 0.891 156 L HN 0.312 nan 8.230 nan 0.000 0.431 157 S N -0.689 115.055 115.700 0.073 0.000 2.370 157 S HA -0.222 -6.637 4.470 -18.142 0.000 0.226 157 S C 1.800 176.514 174.600 0.189 0.000 1.033 157 S CA 1.640 59.908 58.200 0.113 0.000 1.011 157 S CB -0.733 62.545 63.200 0.130 0.000 0.852 157 S HN 0.577 nan 8.310 nan 0.000 0.457 158 F N 2.195 122.209 119.950 0.107 0.000 2.146 158 F HA 0.002 -6.356 4.527 -18.142 0.000 0.298 158 F C 1.759 177.655 175.800 0.161 0.000 1.096 158 F CA 1.096 59.205 58.000 0.181 0.000 1.275 158 F CB -0.405 38.715 39.000 0.201 0.000 1.008 158 F HN 0.086 nan 8.300 nan 0.000 0.480 159 L N -0.662 120.549 121.223 -0.020 0.000 2.093 159 L HA -0.213 -6.758 4.340 -18.142 0.000 0.208 159 L C 2.347 179.156 176.870 -0.101 0.000 1.085 159 L CA 0.586 55.337 54.840 -0.148 0.000 0.755 159 L CB -0.694 41.291 42.059 -0.124 0.000 0.904 159 L HN 0.198 nan 8.230 nan 0.000 0.435 160 L N -0.338 120.859 121.223 -0.043 0.000 2.027 160 L HA -0.169 -6.714 4.340 -18.142 0.000 0.206 160 L C 2.859 179.707 176.870 -0.036 0.000 1.074 160 L CA 2.419 57.240 54.840 -0.031 0.000 0.745 160 L CB -1.285 40.767 42.059 -0.012 0.000 0.898 160 L HN 0.416 nan 8.230 nan 0.000 0.433 161 T N -4.924 109.618 114.554 -0.020 0.000 2.951 161 T HA -0.145 -6.680 4.350 -18.142 0.000 0.268 161 T C 1.556 176.132 174.700 -0.206 0.000 1.073 161 T CA 1.139 63.195 62.100 -0.074 0.000 1.134 161 T CB -0.483 68.365 68.868 -0.035 0.000 0.884 161 T HN 0.342 nan 8.240 nan 0.000 0.479 162 H N 1.120 120.060 119.070 -0.216 0.000 2.551 162 H HA 0.426 -5.903 4.556 -18.141 0.000 0.271 162 H C 0.351 175.584 175.328 -0.157 0.000 0.984 162 H CA -0.330 55.576 56.048 -0.237 0.000 1.164 162 H CB 0.075 29.541 29.762 -0.495 0.000 1.437 162 H HN 0.308 nan 8.280 nan 0.000 0.550 163 K N 0.651 121.026 120.400 -0.042 0.000 3.096 163 K HA -0.215 -6.780 4.320 -18.142 0.000 0.266 163 K C -0.622 175.978 176.600 0.001 0.000 1.043 163 K CA 0.573 56.847 56.287 -0.022 0.000 0.758 163 K CB -1.021 31.469 32.500 -0.017 0.000 1.260 163 K HN 0.384 nan 8.250 nan 0.000 0.481 164 K N 0.288 120.681 120.400 -0.012 0.000 2.295 164 K HA 0.579 -5.985 4.320 -18.142 0.000 0.239 164 K C -0.083 176.530 176.600 0.022 0.000 0.991 164 K CA -0.972 55.346 56.287 0.052 0.000 0.845 164 K CB 1.818 34.393 32.500 0.125 0.000 1.197 164 K HN 0.054 nan 8.250 nan 0.000 0.441 165 R N 0.479 121.028 120.500 0.081 0.000 2.836 165 R HA 0.356 -6.189 4.340 -18.142 0.000 0.269 165 R C 0.703 177.021 176.300 0.029 0.000 1.010 165 R CA -0.748 55.358 56.100 0.009 0.000 0.930 165 R CB 0.964 31.287 30.300 0.038 0.000 1.218 165 R HN 0.393 nan 8.270 nan 0.000 0.473 166 L N 0.531 121.700 121.223 -0.090 0.000 2.465 166 L HA -0.052 -6.597 4.340 -18.142 0.000 0.224 166 L C 1.825 178.866 176.870 0.285 0.000 1.145 166 L CA 1.202 56.018 54.840 -0.040 0.000 0.834 166 L CB -0.335 41.531 42.059 -0.321 0.000 0.944 166 L HN 0.835 nan 8.230 nan 0.000 0.451 167 T N -5.031 109.682 114.554 0.266 0.000 3.113 167 T HA 0.019 -6.516 4.350 -18.142 0.000 0.256 167 T C 0.569 175.415 174.700 0.242 0.000 1.131 167 T CA -0.306 61.960 62.100 0.277 0.000 1.074 167 T CB -0.335 68.665 68.868 0.220 0.000 0.944 167 T HN 0.039 nan 8.240 nan 0.000 0.516 168 D N 2.424 122.993 120.400 0.281 0.000 2.399 168 D HA 0.126 -6.119 4.640 -18.142 0.000 0.241 168 D C 1.273 177.688 176.300 0.193 0.000 1.133 168 D CA -0.325 53.817 54.000 0.236 0.000 0.890 168 D CB 0.753 41.725 40.800 0.287 0.000 1.201 168 D HN 0.118 nan 8.370 nan 0.000 0.432 169 E N 1.426 121.680 120.200 0.091 0.000 2.209 169 E HA -0.212 -6.747 4.350 -18.142 0.000 0.196 169 E C 1.522 178.104 176.600 -0.031 0.000 0.993 169 E CA 0.812 57.239 56.400 0.046 0.000 0.819 169 E CB -0.104 29.608 29.700 0.021 0.000 0.745 169 E HN 0.733 nan 8.360 nan 0.000 0.477 170 E N -0.365 119.743 120.200 -0.154 0.000 2.478 170 E HA -0.101 -6.636 4.350 -18.142 0.000 0.198 170 E C 0.512 176.779 176.600 -0.554 0.000 1.046 170 E CA 0.407 56.578 56.400 -0.382 0.000 0.870 170 E CB -0.188 29.192 29.700 -0.533 0.000 0.818 170 E HN 0.173 nan 8.360 nan 0.000 0.527 171 F N 1.327 121.328 119.950 0.085 0.000 2.708 171 F HA 0.401 -5.958 4.527 -18.143 0.000 0.300 171 F C 0.238 176.170 175.800 0.221 0.000 1.118 171 F CA -0.556 57.532 58.000 0.147 0.000 1.307 171 F CB 0.501 39.613 39.000 0.187 0.000 0.986 171 F HN -0.230 nan 8.300 nan 0.000 0.522 172 R N 0.514 121.153 120.500 0.231 0.000 2.637 172 R HA 0.296 -6.249 4.340 -18.142 0.000 0.291 172 R C -0.259 176.107 176.300 0.109 0.000 0.963 172 R CA -0.888 55.356 56.100 0.241 0.000 0.901 172 R CB 2.002 32.411 30.300 0.182 0.000 1.160 172 R HN 0.126 nan 8.270 nan 0.000 0.457 173 E N 4.269 124.590 120.200 0.202 0.000 2.351 173 E HA 0.024 -6.511 4.350 -18.142 0.000 0.266 173 E C -1.484 175.150 176.600 0.056 0.000 1.031 173 E CA -1.717 54.733 56.400 0.083 0.000 0.911 173 E CB 0.828 30.675 29.700 0.245 0.000 0.986 173 E HN 0.270 nan 8.360 nan 0.000 0.446 174 P HA -0.120 nan 4.420 nan 0.000 0.225 174 P C 1.058 178.378 177.300 0.034 0.000 1.156 174 P CA 0.821 63.928 63.100 0.011 0.000 0.787 174 P CB 0.235 31.923 31.700 -0.020 0.000 0.802 175 S N 0.064 115.789 115.700 0.042 0.000 2.336 175 S HA -0.107 -6.522 4.470 -18.142 0.000 0.216 175 S C 2.023 176.672 174.600 0.082 0.000 1.032 175 S CA 1.998 60.230 58.200 0.054 0.000 0.973 175 S CB -2.036 61.194 63.200 0.050 0.000 0.888 175 S HN 0.281 nan 8.310 nan 0.000 0.455 176 T N -2.535 112.083 114.554 0.107 0.000 3.009 176 T HA 0.463 -6.072 4.350 -18.142 0.000 0.258 176 T C 1.762 176.575 174.700 0.187 0.000 1.063 176 T CA 0.850 63.043 62.100 0.155 0.000 1.139 176 T CB -0.546 68.412 68.868 0.150 0.000 0.890 176 T HN 1.362 nan 8.240 nan 0.000 0.471 177 G N 1.566 110.459 108.800 0.155 0.000 2.157 177 G HA2 -0.238 -7.163 3.960 -18.142 0.000 0.248 177 G HA3 -0.238 -7.163 3.960 -18.142 0.000 0.248 177 G C -0.017 175.000 174.900 0.195 0.000 0.979 177 G CA 0.021 45.222 45.100 0.169 0.000 0.650 177 G HN 0.657 nan 8.290 nan 0.000 0.529 178 K N 1.691 122.177 120.400 0.143 0.000 2.382 178 K HA 0.422 -6.143 4.320 -18.142 0.000 0.275 178 K C 1.377 178.044 176.600 0.112 0.000 1.009 178 K CA 0.644 56.925 56.287 -0.010 0.000 0.970 178 K CB 0.519 32.876 32.500 -0.240 0.000 0.934 178 K HN 0.426 nan 8.250 nan 0.000 0.479 179 T N -1.807 112.762 114.554 0.025 0.000 2.810 179 T HA 0.062 -6.473 4.350 -18.142 0.000 0.277 179 T C 1.644 176.275 174.700 -0.114 0.000 0.973 179 T CA -0.704 61.449 62.100 0.088 0.000 0.949 179 T CB 0.645 69.535 68.868 0.037 0.000 1.075 179 T HN 0.833 nan 8.240 nan 0.000 0.537 180 C N -0.040 119.232 119.300 -0.048 0.000 2.432 180 C HA 0.084 -6.341 4.460 -18.142 0.000 0.282 180 C C 2.426 177.278 174.990 -0.230 0.000 1.388 180 C CA 0.133 58.972 59.018 -0.298 0.000 1.777 180 C CB -2.124 25.559 27.740 -0.094 0.000 1.882 180 C HN 0.798 nan 8.230 nan 0.000 0.520 181 L N 2.581 123.699 121.223 -0.175 0.000 2.027 181 L HA 0.127 -6.417 4.340 -18.142 0.000 0.206 181 L C -0.422 176.285 176.870 -0.271 0.000 1.074 181 L CA 2.101 56.809 54.840 -0.221 0.000 0.745 181 L CB -1.754 40.038 42.059 -0.445 0.000 0.898 181 L HN 0.058 nan 8.230 nan 0.000 0.433 182 P HA -0.195 nan 4.420 nan 0.000 0.215 182 P C 1.434 178.537 177.300 -0.329 0.000 1.153 182 P CA 1.491 64.380 63.100 -0.352 0.000 0.853 182 P CB -0.008 31.315 31.700 -0.628 0.000 0.788 183 K N -0.079 120.098 120.400 -0.371 0.000 2.147 183 K HA -0.069 -6.634 4.320 -18.142 0.000 0.205 183 K C 1.900 178.347 176.600 -0.254 0.000 1.049 183 K CA 1.493 57.573 56.287 -0.346 0.000 0.936 183 K CB -1.071 31.090 32.500 -0.564 0.000 0.722 183 K HN -0.044 nan 8.250 nan 0.000 0.446 184 A N 0.290 122.961 122.820 -0.247 0.000 1.873 184 A HA -0.059 -6.624 4.320 -18.142 0.000 0.215 184 A C 2.107 179.568 177.584 -0.205 0.000 1.186 184 A CA 1.363 53.280 52.037 -0.201 0.000 0.616 184 A CB -0.619 18.265 19.000 -0.192 0.000 0.823 184 A HN 0.284 nan 8.150 nan 0.000 0.442 185 L N -0.623 120.464 121.223 -0.227 0.000 2.201 185 L HA -0.108 -6.653 4.340 -18.142 0.000 0.212 185 L C 2.258 179.057 176.870 -0.118 0.000 1.105 185 L CA 0.661 55.380 54.840 -0.203 0.000 0.775 185 L CB -0.392 41.562 42.059 -0.175 0.000 0.913 185 L HN 0.336 nan 8.230 nan 0.000 0.440 186 L N -0.848 120.303 121.223 -0.120 0.000 2.313 186 L HA -0.041 -6.586 4.340 -18.142 0.000 0.214 186 L C 0.425 177.261 176.870 -0.057 0.000 1.119 186 L CA 0.563 55.357 54.840 -0.077 0.000 0.809 186 L CB -0.145 41.857 42.059 -0.095 0.000 0.933 186 L HN 0.284 nan 8.230 nan 0.000 0.449 187 N N 0.804 119.461 118.700 -0.072 0.000 2.800 187 N HA 0.388 -5.756 4.740 -18.142 0.000 0.240 187 N C -0.860 174.629 175.510 -0.035 0.000 1.096 187 N CA -0.052 52.971 53.050 -0.046 0.000 0.877 187 N CB 1.426 39.882 38.487 -0.051 0.000 1.138 187 N HN 0.087 nan 8.380 nan 0.000 0.509 188 L N 0.047 121.265 121.223 -0.010 0.000 2.358 188 L HA 0.568 -5.977 4.340 -18.142 0.000 0.268 188 L C 0.563 177.447 176.870 0.023 0.000 1.032 188 L CA -0.612 54.240 54.840 0.020 0.000 0.805 188 L CB 1.663 43.754 42.059 0.053 0.000 1.253 188 L HN 0.192 nan 8.230 nan 0.000 0.452 189 S N 0.558 116.279 115.700 0.034 0.000 2.720 189 S HA 0.571 -5.844 4.470 -18.142 0.000 0.278 189 S C -0.058 174.556 174.600 0.023 0.000 1.172 189 S CA 0.158 58.371 58.200 0.023 0.000 1.019 189 S CB 1.320 64.529 63.200 0.016 0.000 1.049 189 S HN 0.981 nan 8.310 nan 0.000 0.483 190 A N 2.956 125.785 122.820 0.014 0.000 2.822 190 A HA 0.046 -6.519 4.320 -18.142 0.000 0.287 190 A C 1.623 179.213 177.584 0.009 0.000 1.479 190 A CA 1.286 53.326 52.037 0.005 0.000 0.779 190 A CB -2.249 16.749 19.000 -0.004 0.000 1.022 190 A HN 2.685 nan 8.150 nan 0.000 0.532 191 G N -2.631 106.186 108.800 0.029 0.000 2.155 191 G HA2 -0.255 -7.180 3.960 -18.142 0.000 0.257 191 G HA3 -0.255 -7.180 3.960 -18.142 0.000 0.257 191 G C 0.117 175.089 174.900 0.119 0.000 0.983 191 G CA 1.059 46.190 45.100 0.053 0.000 0.676 191 G HN 1.261 nan 8.290 nan 0.000 0.528 192 R N -0.484 120.092 120.500 0.126 0.000 2.795 192 R HA 0.627 -5.918 4.340 -18.142 0.000 0.275 192 R C -1.254 175.151 176.300 0.175 0.000 0.981 192 R CA -0.981 55.245 56.100 0.210 0.000 0.917 192 R CB 1.713 32.068 30.300 0.092 0.000 1.202 192 R HN 0.183 nan 8.270 nan 0.000 0.469 193 N N 1.251 120.082 118.700 0.219 0.000 2.594 193 N HA 0.117 -6.028 4.740 -18.142 0.000 0.280 193 N C -1.000 174.559 175.510 0.082 0.000 1.156 193 N CA -0.166 52.925 53.050 0.068 0.000 0.831 193 N CB 1.036 39.491 38.487 -0.054 0.000 1.379 193 N HN 0.340 nan 8.380 nan 0.000 0.536 194 D N 0.606 121.050 120.400 0.075 0.000 2.363 194 D HA -0.032 -6.277 4.640 -18.142 0.000 0.226 194 D C 1.585 177.911 176.300 0.043 0.000 1.020 194 D CA 0.825 54.874 54.000 0.081 0.000 0.892 194 D CB 0.232 41.067 40.800 0.057 0.000 0.900 194 D HN 0.688 nan 8.370 nan 0.000 0.531 195 T N -2.428 112.131 114.554 0.008 0.000 3.067 195 T HA 0.058 -6.477 4.350 -18.142 0.000 0.261 195 T C 2.041 176.731 174.700 -0.018 0.000 1.110 195 T CA 0.096 62.188 62.100 -0.014 0.000 1.113 195 T CB -0.138 68.710 68.868 -0.032 0.000 0.917 195 T HN 0.133 nan 8.240 nan 0.000 0.499 196 I N 1.939 122.494 120.570 -0.026 0.000 2.202 196 I HA -0.023 -6.738 4.170 -18.142 0.000 0.242 196 I C -0.556 175.579 176.117 0.031 0.000 1.091 196 I CA 0.946 62.221 61.300 -0.042 0.000 1.368 196 I CB -1.024 36.849 38.000 -0.211 0.000 1.058 196 I HN 0.210 nan 8.210 nan 0.000 0.410 197 P HA -0.134 nan 4.420 nan 0.000 0.217 197 P C 1.816 179.130 177.300 0.024 0.000 1.151 197 P CA 1.136 64.277 63.100 0.068 0.000 0.828 197 P CB 0.027 31.784 31.700 0.095 0.000 0.788 198 I N -1.076 119.498 120.570 0.007 0.000 2.315 198 I HA -0.149 -6.864 4.170 -18.142 0.000 0.248 198 I C 1.978 178.056 176.117 -0.066 0.000 1.117 198 I CA 1.301 62.585 61.300 -0.026 0.000 1.404 198 I CB -0.894 37.090 38.000 -0.027 0.000 1.071 198 I HN -0.203 nan 8.210 nan 0.000 0.419 199 L N -0.506 120.681 121.223 -0.060 0.000 2.046 199 L HA -0.218 -6.763 4.340 -18.142 0.000 0.208 199 L C 2.480 179.252 176.870 -0.163 0.000 1.077 199 L CA 1.392 56.160 54.840 -0.121 0.000 0.747 199 L CB -0.589 41.465 42.059 -0.008 0.000 0.896 199 L HN 0.258 nan 8.230 nan 0.000 0.432 200 L N -0.541 120.672 121.223 -0.016 0.000 2.141 200 L HA -0.229 -6.774 4.340 -18.142 0.000 0.209 200 L C 2.202 179.043 176.870 -0.048 0.000 1.094 200 L CA 1.223 56.072 54.840 0.014 0.000 0.763 200 L CB -0.527 41.576 42.059 0.073 0.000 0.908 200 L HN 0.313 nan 8.230 nan 0.000 0.437 201 D N 0.564 120.933 120.400 -0.052 0.000 2.117 201 D HA -0.175 -6.420 4.640 -18.142 0.000 0.198 201 D C 2.134 178.379 176.300 -0.092 0.000 0.982 201 D CA 1.303 55.271 54.000 -0.054 0.000 0.828 201 D CB 0.046 40.823 40.800 -0.039 0.000 0.967 201 D HN 0.262 nan 8.370 nan 0.000 0.464 202 I N 0.306 120.791 120.570 -0.142 0.000 2.315 202 I HA -0.153 -6.868 4.170 -18.142 0.000 0.248 202 I C 2.464 178.446 176.117 -0.224 0.000 1.117 202 I CA 0.863 62.054 61.300 -0.182 0.000 1.404 202 I CB -0.273 37.587 38.000 -0.234 0.000 1.071 202 I HN 0.051 nan 8.210 nan 0.000 0.419 203 A N 0.307 122.945 122.820 -0.304 0.000 1.902 203 A HA -0.271 -6.836 4.320 -18.142 0.000 0.217 203 A C 2.313 179.815 177.584 -0.136 0.000 1.181 203 A CA 1.985 53.826 52.037 -0.327 0.000 0.623 203 A CB -0.588 18.155 19.000 -0.428 0.000 0.818 203 A HN 0.481 nan 8.150 nan 0.000 0.443 204 E N -0.225 119.924 120.200 -0.085 0.000 2.072 204 E HA -0.153 -6.688 4.350 -18.142 0.000 0.191 204 E C 1.791 178.366 176.600 -0.041 0.000 0.985 204 E CA 1.171 57.548 56.400 -0.037 0.000 0.801 204 E CB -0.073 29.615 29.700 -0.021 0.000 0.750 204 E HN 0.584 nan 8.360 nan 0.000 0.452 205 K N -0.314 120.051 120.400 -0.058 0.000 2.439 205 K HA -0.039 -6.604 4.320 -18.142 0.000 0.197 205 K C 1.581 178.151 176.600 -0.050 0.000 1.041 205 K CA 1.351 57.610 56.287 -0.047 0.000 0.970 205 K CB 0.208 32.678 32.500 -0.050 0.000 0.773 205 K HN 0.206 nan 8.250 nan 0.000 0.479 206 T N -2.874 111.640 114.554 -0.067 0.000 3.105 206 T HA 0.186 -6.349 4.350 -18.142 0.000 0.253 206 T C 0.943 175.622 174.700 -0.036 0.000 1.047 206 T CA 0.063 62.127 62.100 -0.060 0.000 0.944 206 T CB 0.526 69.339 68.868 -0.091 0.000 1.016 206 T HN 0.202 nan 8.240 nan 0.000 0.544 207 G N 2.162 110.947 108.800 -0.025 0.000 2.333 207 G HA2 -0.263 -7.187 3.960 -18.142 0.000 0.296 207 G HA3 -0.263 -7.187 3.960 -18.142 0.000 0.296 207 G C 0.069 174.973 174.900 0.007 0.000 1.059 207 G CA 0.178 45.275 45.100 -0.004 0.000 1.050 207 G HN 0.690 nan 8.290 nan 0.000 0.508 208 N N -0.792 117.912 118.700 0.007 0.000 2.423 208 N HA 0.115 -6.030 4.740 -18.142 0.000 0.262 208 N C 1.405 176.959 175.510 0.073 0.000 1.467 208 N CA 0.172 53.242 53.050 0.033 0.000 0.847 208 N CB 0.046 38.534 38.487 0.003 0.000 1.394 208 N HN 0.425 nan 8.380 nan 0.000 0.495 209 M N 0.332 119.975 119.600 0.071 0.000 2.171 209 M HA 0.084 -6.321 4.480 -18.142 0.000 0.260 209 M C 2.041 178.431 176.300 0.150 0.000 1.087 209 M CA 1.146 56.511 55.300 0.109 0.000 1.154 209 M CB 0.053 32.694 32.600 0.069 0.000 1.331 209 M HN 0.135 nan 8.290 nan 0.000 0.431 210 R N 0.088 120.652 120.500 0.107 0.000 2.105 210 R HA -0.193 -6.738 4.340 -18.142 0.000 0.239 210 R C 1.842 178.207 176.300 0.108 0.000 1.135 210 R CA 1.858 58.016 56.100 0.098 0.000 0.967 210 R CB -0.344 30.003 30.300 0.079 0.000 0.861 210 R HN 0.419 nan 8.270 nan 0.000 0.442 211 E N -0.167 120.107 120.200 0.123 0.000 2.072 211 E HA -0.167 -6.702 4.350 -18.142 0.000 0.191 211 E C 1.505 178.206 176.600 0.169 0.000 0.985 211 E CA 1.083 57.561 56.400 0.129 0.000 0.801 211 E CB -0.270 29.504 29.700 0.124 0.000 0.750 211 E HN 0.300 nan 8.360 nan 0.000 0.452 212 F N 0.481 120.457 119.950 0.042 0.000 2.113 212 F HA -0.080 -6.436 4.527 -18.138 0.000 0.297 212 F C 1.858 177.686 175.800 0.046 0.000 1.103 212 F CA 1.151 59.175 58.000 0.040 0.000 1.248 212 F CB 0.087 39.096 39.000 0.015 0.000 0.999 212 F HN -0.057 nan 8.300 nan 0.000 0.475 213 I N 0.500 121.080 120.570 0.017 0.000 2.252 213 I HA -0.278 -6.993 4.170 -18.142 0.000 0.245 213 I C 0.971 177.057 176.117 -0.053 0.000 1.102 213 I CA 1.045 62.298 61.300 -0.079 0.000 1.385 213 I CB -0.550 37.468 38.000 0.030 0.000 1.064 213 I HN 0.151 nan 8.210 nan 0.000 0.414 214 N N 0.768 119.476 118.700 0.013 0.000 2.362 214 N HA -0.003 -6.148 4.740 -18.142 0.000 0.204 214 N C 0.415 175.951 175.510 0.044 0.000 1.166 214 N CA 0.163 53.235 53.050 0.037 0.000 0.831 214 N CB 0.055 38.574 38.487 0.054 0.000 1.008 214 N HN 0.024 nan 8.380 nan 0.000 0.472 215 S N 2.975 118.690 115.700 0.025 0.000 2.481 215 S HA 0.133 -6.282 4.470 -18.142 0.000 0.282 215 S C -2.339 172.327 174.600 0.109 0.000 1.243 215 S CA -1.035 57.202 58.200 0.062 0.000 1.078 215 S CB 0.302 63.525 63.200 0.038 0.000 0.916 215 S HN 0.118 nan 8.310 nan 0.000 0.495 216 P HA 0.334 nan 4.420 nan 0.000 0.285 216 P C -0.771 176.599 177.300 0.116 0.000 1.259 216 P CA -0.455 62.665 63.100 0.033 0.000 0.794 216 P CB 0.509 32.205 31.700 -0.006 0.000 0.940 217 F N 1.386 121.349 119.950 0.022 0.000 2.654 217 F HA 0.859 -5.495 4.527 -18.136 0.000 0.334 217 F C -0.194 175.629 175.800 0.038 0.000 1.078 217 F CA -1.488 56.532 58.000 0.033 0.000 0.986 217 F CB 1.568 40.589 39.000 0.036 0.000 1.362 217 F HN 0.347 nan 8.300 nan 0.000 0.498 218 R N -0.071 120.603 120.500 0.290 0.000 2.774 218 R HA 0.678 -5.867 4.340 -18.142 0.000 0.272 218 R C -1.982 174.486 176.300 0.280 0.000 1.000 218 R CA -0.805 55.392 56.100 0.162 0.000 0.906 218 R CB 2.243 32.586 30.300 0.072 0.000 1.227 218 R HN 0.798 nan 8.270 nan 0.000 0.468 219 D N 0.373 120.913 120.400 0.233 0.000 2.846 219 D HA 0.047 -6.197 4.640 -18.142 0.000 0.273 219 D C 0.023 176.399 176.300 0.126 0.000 1.145 219 D CA -0.839 53.289 54.000 0.213 0.000 1.091 219 D CB 0.464 41.442 40.800 0.297 0.000 1.364 219 D HN 0.237 nan 8.370 nan 0.000 0.613 220 V N -0.465 119.459 119.914 0.017 0.000 3.620 220 V HA 0.084 -6.681 4.120 -18.142 0.000 0.286 220 V C -0.168 175.732 176.094 -0.323 0.000 1.288 220 V CA 0.792 63.011 62.300 -0.135 0.000 1.178 220 V CB -1.343 30.255 31.823 -0.376 0.000 0.986 220 V HN 0.474 nan 8.190 nan 0.000 0.431 221 Y N -2.074 118.319 120.300 0.155 0.000 2.640 221 Y HA 0.398 -5.952 4.550 -18.166 0.000 0.274 221 Y C 0.347 175.934 175.900 -0.522 0.000 1.164 221 Y CA -0.868 57.161 58.100 -0.118 0.000 1.189 221 Y CB 0.305 38.683 38.460 -0.136 0.000 1.333 221 Y HN 0.240 nan 8.280 nan 0.000 0.494 222 Y N 1.006 121.359 120.300 0.089 0.000 2.562 222 Y HA 0.620 -5.645 4.550 -18.026 0.000 0.343 222 Y C 0.014 175.848 175.900 -0.109 0.000 1.025 222 Y CA -1.720 56.337 58.100 -0.072 0.000 1.082 222 Y CB 1.508 39.952 38.460 -0.027 0.000 1.264 222 Y HN -0.206 nan 8.280 nan 0.000 0.478 223 R N -0.605 119.895 120.500 -0.000 0.000 2.854 223 R HA 0.741 -5.804 4.340 -18.142 0.000 0.271 223 R C 0.179 176.400 176.300 -0.132 0.000 0.994 223 R CA -0.669 55.386 56.100 -0.075 0.000 0.945 223 R CB 1.704 31.949 30.300 -0.091 0.000 1.194 223 R HN 0.934 nan 8.270 nan 0.000 0.476 224 G N 0.789 109.484 108.800 -0.174 0.000 2.176 224 G HA2 -0.301 -7.226 3.960 -18.142 0.000 0.252 224 G HA3 -0.301 -7.226 3.960 -18.142 0.000 0.252 224 G C -0.246 174.465 174.900 -0.316 0.000 1.024 224 G CA 0.478 45.469 45.100 -0.182 0.000 0.755 224 G HN 0.643 nan 8.290 nan 0.000 0.507 225 Q N -0.199 119.240 119.800 -0.602 0.000 2.471 225 Q HA 0.605 -5.940 4.340 -18.142 0.000 0.223 225 Q C 0.854 176.487 176.000 -0.611 0.000 1.045 225 Q CA 0.630 55.912 55.803 -0.869 0.000 0.956 225 Q CB 0.802 28.747 28.738 -1.322 0.000 1.249 225 Q HN 0.682 nan 8.270 nan 0.000 0.549 226 T N -3.948 110.552 114.554 -0.091 0.000 2.812 226 T HA 0.570 -5.965 4.350 -18.142 0.000 0.294 226 T C 0.478 175.378 174.700 0.334 0.000 1.159 226 T CA -0.352 61.861 62.100 0.190 0.000 1.008 226 T CB 1.011 69.992 68.868 0.188 0.000 1.289 226 T HN 0.523 nan 8.240 nan 0.000 0.514 227 A N 0.082 123.024 122.820 0.203 0.000 1.978 227 A HA 0.050 -6.515 4.320 -18.142 0.000 0.220 227 A C 2.113 179.736 177.584 0.064 0.000 1.170 227 A CA 1.723 53.815 52.037 0.091 0.000 0.636 227 A CB -1.047 17.922 19.000 -0.051 0.000 0.810 227 A HN 0.815 nan 8.150 nan 0.000 0.448 228 L N -0.760 120.485 121.223 0.038 0.000 2.056 228 L HA -0.123 -6.668 4.340 -18.142 0.000 0.207 228 L C 2.213 179.053 176.870 -0.050 0.000 1.078 228 L CA 2.407 57.228 54.840 -0.032 0.000 0.749 228 L CB -0.866 41.133 42.059 -0.101 0.000 0.901 228 L HN 0.549 nan 8.230 nan 0.000 0.433 229 H N -0.916 118.154 119.070 0.001 0.000 2.387 229 H HA -0.123 -6.448 4.556 -18.134 0.000 0.299 229 H C 2.236 177.546 175.328 -0.030 0.000 1.099 229 H CA 2.279 58.302 56.048 -0.041 0.000 1.315 229 H CB -0.125 29.601 29.762 -0.060 0.000 1.380 229 H HN 0.334 nan 8.280 nan 0.000 0.513 230 I N -0.033 120.636 120.570 0.166 0.000 2.286 230 I HA -0.207 -6.922 4.170 -18.142 0.000 0.245 230 I C 2.629 178.775 176.117 0.048 0.000 1.104 230 I CA 0.774 62.139 61.300 0.109 0.000 1.397 230 I CB -0.377 37.693 38.000 0.117 0.000 1.072 230 I HN 0.316 nan 8.210 nan 0.000 0.417 231 A N 1.285 124.129 122.820 0.039 0.000 1.940 231 A HA -0.187 -6.752 4.320 -18.142 0.000 0.219 231 A C 2.272 179.876 177.584 0.034 0.000 1.176 231 A CA 1.584 53.647 52.037 0.045 0.000 0.631 231 A CB -0.744 18.285 19.000 0.049 0.000 0.814 231 A HN 0.392 nan 8.150 nan 0.000 0.446 232 I N -0.929 119.643 120.570 0.004 0.000 2.286 232 I HA -0.179 -6.894 4.170 -18.142 0.000 0.245 232 I C 2.525 178.625 176.117 -0.029 0.000 1.104 232 I CA 1.561 62.849 61.300 -0.019 0.000 1.397 232 I CB -0.301 37.664 38.000 -0.058 0.000 1.072 232 I HN 0.405 nan 8.210 nan 0.000 0.417 233 E N 1.606 121.786 120.200 -0.034 0.000 2.085 233 E HA -0.208 -6.743 4.350 -18.142 0.000 0.194 233 E C 2.022 178.615 176.600 -0.013 0.000 0.994 233 E CA 1.463 57.840 56.400 -0.039 0.000 0.801 233 E CB -0.015 29.669 29.700 -0.027 0.000 0.743 233 E HN 0.149 nan 8.360 nan 0.000 0.453 234 R N 0.550 121.055 120.500 0.008 0.000 2.313 234 R HA 0.180 -6.365 4.340 -18.142 0.000 0.199 234 R C 0.107 176.420 176.300 0.021 0.000 0.958 234 R CA 0.457 56.568 56.100 0.018 0.000 1.047 234 R CB -0.458 29.861 30.300 0.032 0.000 0.955 234 R HN 0.237 nan 8.270 nan 0.000 0.481 235 R N -0.816 119.692 120.500 0.013 0.000 3.332 235 R HA -0.156 -6.701 4.340 -18.142 0.000 0.263 235 R C -0.583 175.735 176.300 0.029 0.000 1.053 235 R CA 0.704 56.810 56.100 0.010 0.000 0.705 235 R CB -2.764 27.532 30.300 -0.006 0.000 1.166 235 R HN 0.205 nan 8.270 nan 0.000 0.427 236 C N 0.638 119.969 119.300 0.051 0.000 2.301 236 C HA 0.240 -6.185 4.460 -18.142 0.000 0.313 236 C C 1.860 176.873 174.990 0.038 0.000 1.121 236 C CA -0.764 58.295 59.018 0.068 0.000 1.507 236 C CB 0.609 28.453 27.740 0.173 0.000 1.975 236 C HN 0.662 nan 8.230 nan 0.000 0.425 237 K N 2.396 122.797 120.400 0.001 0.000 2.103 237 K HA -0.204 -6.769 4.320 -18.142 0.000 0.207 237 K C 2.083 178.611 176.600 -0.120 0.000 1.048 237 K CA 1.717 57.973 56.287 -0.052 0.000 0.930 237 K CB -0.331 32.141 32.500 -0.048 0.000 0.716 237 K HN 0.944 nan 8.250 nan 0.000 0.444 238 H N -0.814 118.129 119.070 -0.212 0.000 2.290 238 H HA -0.184 -6.513 4.556 -18.142 0.000 0.298 238 H C 1.521 176.691 175.328 -0.263 0.000 1.087 238 H CA 2.080 57.944 56.048 -0.306 0.000 1.291 238 H CB -0.020 29.482 29.762 -0.433 0.000 1.369 238 H HN 0.257 nan 8.280 nan 0.000 0.492 239 Y N 0.170 120.361 120.300 -0.182 0.000 2.439 239 Y HA -0.096 -6.431 4.550 -18.142 0.000 0.292 239 Y C 2.826 178.626 175.900 -0.166 0.000 1.130 239 Y CA 0.596 58.567 58.100 -0.214 0.000 1.254 239 Y CB -0.332 38.090 38.460 -0.063 0.000 1.000 239 Y HN 0.039 nan 8.280 nan 0.000 0.554 240 V N -0.040 119.873 119.914 -0.002 0.000 2.307 240 V HA -0.273 -7.038 4.120 -18.142 0.000 0.245 240 V C 2.052 178.126 176.094 -0.032 0.000 1.045 240 V CA 2.000 64.298 62.300 -0.003 0.000 1.024 240 V CB -0.466 31.359 31.823 0.004 0.000 0.651 240 V HN 0.369 nan 8.190 nan 0.000 0.449 241 E N -0.110 119.955 120.200 -0.225 0.000 2.070 241 E HA -0.274 -6.808 4.350 -18.142 0.000 0.197 241 E C 2.249 178.797 176.600 -0.086 0.000 1.004 241 E CA 1.627 57.865 56.400 -0.270 0.000 0.805 241 E CB -0.257 29.132 29.700 -0.519 0.000 0.744 241 E HN 0.488 nan 8.360 nan 0.000 0.451 242 L N 0.764 121.883 121.223 -0.173 0.000 2.012 242 L HA -0.230 -6.775 4.340 -18.142 0.000 0.210 242 L C 2.312 179.157 176.870 -0.042 0.000 1.073 242 L CA 1.152 55.918 54.840 -0.124 0.000 0.748 242 L CB -0.073 41.901 42.059 -0.142 0.000 0.891 242 L HN 0.180 nan 8.230 nan 0.000 0.431 243 L N -1.684 119.533 121.223 -0.009 0.000 2.044 243 L HA -0.183 -6.728 4.340 -18.142 0.000 0.205 243 L C 2.433 179.310 176.870 0.012 0.000 1.075 243 L CA 0.703 55.548 54.840 0.008 0.000 0.747 243 L CB -0.502 41.565 42.059 0.013 0.000 0.903 243 L HN 0.055 nan 8.230 nan 0.000 0.435 244 V N 0.019 119.962 119.914 0.048 0.000 2.332 244 V HA -0.296 -7.061 4.120 -18.142 0.000 0.248 244 V C 2.351 178.449 176.094 0.007 0.000 1.055 244 V CA 1.904 64.249 62.300 0.075 0.000 1.038 244 V CB -0.476 31.453 31.823 0.176 0.000 0.651 244 V HN 0.453 nan 8.190 nan 0.000 0.450 245 E N -0.287 119.891 120.200 -0.036 0.000 2.153 245 E HA -0.157 -6.691 4.350 -18.142 0.000 0.194 245 E C 1.562 177.902 176.600 -0.433 0.000 0.988 245 E CA 0.795 57.051 56.400 -0.240 0.000 0.811 245 E CB -0.036 29.602 29.700 -0.103 0.000 0.746 245 E HN 0.522 nan 8.360 nan 0.000 0.466 246 K N -0.367 119.918 120.400 -0.193 0.000 2.570 246 K HA 0.174 -6.391 4.320 -18.142 0.000 0.210 246 K C 0.070 176.643 176.600 -0.045 0.000 1.048 246 K CA 0.340 56.551 56.287 -0.125 0.000 1.167 246 K CB 1.168 33.641 32.500 -0.045 0.000 0.892 246 K HN 0.180 nan 8.250 nan 0.000 0.480 247 G N 1.222 110.002 108.800 -0.033 0.000 2.207 247 G HA2 -0.227 -7.152 3.960 -18.142 0.000 0.216 247 G HA3 -0.227 -7.152 3.960 -18.142 0.000 0.216 247 G C -0.017 174.923 174.900 0.067 0.000 1.053 247 G CA -0.064 45.080 45.100 0.074 0.000 0.764 247 G HN 0.417 nan 8.290 nan 0.000 0.495 248 A N -0.162 122.687 122.820 0.048 0.000 2.354 248 A HA 0.617 -5.948 4.320 -18.142 0.000 0.269 248 A C 0.318 177.919 177.584 0.029 0.000 1.109 248 A CA 0.258 52.315 52.037 0.033 0.000 0.800 248 A CB 0.659 19.668 19.000 0.015 0.000 1.045 248 A HN 0.595 nan 8.150 nan 0.000 0.489 249 D N 1.592 122.006 120.400 0.024 0.000 2.339 249 D HA 0.224 -6.021 4.640 -18.142 0.000 0.256 249 D C 1.100 177.376 176.300 -0.040 0.000 1.214 249 D CA 0.218 54.232 54.000 0.023 0.000 0.877 249 D CB 0.979 41.812 40.800 0.055 0.000 1.111 249 D HN 0.376 nan 8.370 nan 0.000 0.478 250 V N 2.288 122.133 119.914 -0.115 0.000 3.573 250 V HA 0.107 -6.658 4.120 -18.142 0.000 0.270 250 V C 0.623 176.464 176.094 -0.422 0.000 1.221 250 V CA 0.776 62.908 62.300 -0.279 0.000 1.163 250 V CB -0.584 31.034 31.823 -0.341 0.000 0.847 250 V HN 0.574 nan 8.190 nan 0.000 0.468 251 H N 0.711 119.782 119.070 0.003 0.000 2.567 251 H HA 0.619 -5.711 4.556 -18.144 0.000 0.267 251 H C 0.963 176.316 175.328 0.041 0.000 1.148 251 H CA 0.210 56.269 56.048 0.018 0.000 1.031 251 H CB 0.705 30.477 29.762 0.017 0.000 1.691 251 H HN 0.559 nan 8.280 nan 0.000 0.588 252 A N 1.407 124.295 122.820 0.113 0.000 2.488 252 A HA 0.192 -6.372 4.320 -18.142 0.000 0.249 252 A C 0.308 178.057 177.584 0.276 0.000 1.083 252 A CA -0.032 52.109 52.037 0.172 0.000 0.768 252 A CB 0.313 19.421 19.000 0.181 0.000 1.017 252 A HN 0.379 nan 8.150 nan 0.000 0.496 253 Q N 1.287 121.205 119.800 0.196 0.000 2.372 253 Q HA 0.486 -6.059 4.340 -18.142 0.000 0.259 253 Q C -0.233 175.791 176.000 0.040 0.000 0.993 253 Q CA -0.393 55.499 55.803 0.148 0.000 0.854 253 Q CB 1.796 30.581 28.738 0.080 0.000 1.231 253 Q HN 0.832 nan 8.270 nan 0.000 0.462 254 A N 4.461 127.266 122.820 -0.026 0.000 2.539 254 A HA 0.239 -6.326 4.320 -18.142 0.000 0.306 254 A C -0.221 177.340 177.584 -0.038 0.000 1.392 254 A CA -0.292 51.624 52.037 -0.203 0.000 1.060 254 A CB -0.001 18.765 19.000 -0.390 0.000 1.134 254 A HN 0.655 nan 8.150 nan 0.000 0.542 255 R N 1.828 122.312 120.500 -0.027 0.000 2.404 255 R HA 0.469 -6.076 4.340 -18.142 0.000 0.291 255 R C 0.828 177.080 176.300 -0.080 0.000 1.025 255 R CA -0.017 56.064 56.100 -0.031 0.000 0.991 255 R CB 1.357 31.623 30.300 -0.056 0.000 1.053 255 R HN 0.681 nan 8.270 nan 0.000 0.479 256 G N 0.612 109.281 108.800 -0.218 0.000 2.580 256 G HA2 0.183 -6.742 3.960 -18.142 0.000 0.278 256 G HA3 0.183 -6.742 3.960 -18.142 0.000 0.278 256 G C 0.509 175.146 174.900 -0.437 0.000 1.212 256 G CA -0.497 44.253 45.100 -0.584 0.000 0.939 256 G HN 0.787 nan 8.290 nan 0.000 0.513 257 R N -1.515 118.670 120.500 -0.525 0.000 2.676 257 R HA 0.261 -6.284 4.340 -18.142 0.000 0.241 257 R C -0.672 175.222 176.300 -0.677 0.000 0.964 257 R CA -0.141 55.623 56.100 -0.560 0.000 1.054 257 R CB 0.527 30.439 30.300 -0.647 0.000 1.603 257 R HN 0.347 nan 8.270 nan 0.000 0.577 258 F N 0.517 120.376 119.950 -0.153 0.000 2.639 258 F HA 0.647 -5.729 4.527 -18.173 0.000 0.339 258 F C 1.004 176.873 175.800 0.116 0.000 1.071 258 F CA -0.399 57.592 58.000 -0.015 0.000 0.994 258 F CB 0.586 39.583 39.000 -0.005 0.000 1.341 258 F HN 0.084 nan 8.300 nan 0.000 0.498 268 F N 4.170 124.216 119.950 0.160 0.000 2.377 268 F HA 0.400 -5.956 4.527 -18.138 0.000 0.360 268 F C -0.606 175.439 175.800 0.408 0.000 1.147 268 F CA -1.420 56.702 58.000 0.203 0.000 1.170 268 F CB -0.211 38.949 39.000 0.267 0.000 1.339 268 F HN 0.554 nan 8.300 nan 0.000 0.552 269 Y N 8.112 128.199 120.300 -0.355 0.000 2.537 269 Y HA 0.174 -6.195 4.550 -18.197 0.000 0.339 269 Y C -0.058 175.538 175.900 -0.507 0.000 1.066 269 Y CA -0.724 57.191 58.100 -0.307 0.000 1.357 269 Y CB 0.100 38.371 38.460 -0.314 0.000 1.175 269 Y HN 0.563 nan 8.280 nan 0.000 0.525 270 F N 2.565 122.006 119.950 -0.848 0.000 2.688 270 F HA 0.512 -5.830 4.527 -18.114 0.000 0.310 270 F C 1.161 176.550 175.800 -0.685 0.000 1.098 270 F CA -0.289 57.229 58.000 -0.803 0.000 1.228 270 F CB 0.251 38.968 39.000 -0.472 0.000 1.042 270 F HN 0.630 nan 8.300 nan 0.000 0.557 271 G N 0.501 108.492 108.800 -1.350 0.000 2.144 271 G HA2 -0.263 -7.187 3.960 -18.142 0.000 0.218 271 G HA3 -0.263 -7.187 3.960 -18.142 0.000 0.218 271 G C 0.311 175.044 174.900 -0.278 0.000 0.988 271 G CA 0.271 44.975 45.100 -0.659 0.000 0.659 271 G HN 0.459 nan 8.290 nan 0.000 0.522 272 E N -2.149 117.715 120.200 -0.560 0.000 4.724 272 E HA -0.279 -6.814 4.350 -18.142 0.000 0.169 272 E C 1.066 177.821 176.600 0.258 0.000 1.223 272 E CA 1.700 57.989 56.400 -0.185 0.000 2.386 272 E CB -1.219 28.476 29.700 -0.007 0.000 1.790 272 E HN 0.634 nan 8.360 nan 0.000 0.449 273 L N 1.792 123.146 121.223 0.219 0.000 2.453 273 L HA 0.117 -6.427 4.340 -18.142 0.000 0.261 273 L C -1.535 175.456 176.870 0.201 0.000 1.179 273 L CA -1.255 53.715 54.840 0.217 0.000 0.813 273 L CB -0.003 42.141 42.059 0.141 0.000 1.110 273 L HN -0.022 nan 8.230 nan 0.000 0.466 274 P HA -0.143 nan 4.420 nan 0.000 0.217 274 P C 1.504 178.785 177.300 -0.032 0.000 1.151 274 P CA 0.583 63.614 63.100 -0.114 0.000 0.828 274 P CB 0.200 31.758 31.700 -0.237 0.000 0.788 275 L N -0.428 120.786 121.223 -0.015 0.000 2.083 275 L HA -0.124 -6.669 4.340 -18.142 0.000 0.209 275 L C 2.024 178.920 176.870 0.044 0.000 1.083 275 L CA 2.064 56.909 54.840 0.007 0.000 0.752 275 L CB -1.391 40.672 42.059 0.007 0.000 0.899 275 L HN -0.142 nan 8.230 nan 0.000 0.433 276 S N -0.649 115.100 115.700 0.082 0.000 2.371 276 S HA -0.099 -6.514 4.470 -18.142 0.000 0.224 276 S C 1.781 176.464 174.600 0.139 0.000 1.029 276 S CA 1.146 59.410 58.200 0.108 0.000 0.978 276 S CB -0.496 62.771 63.200 0.112 0.000 0.833 276 S HN 0.435 nan 8.310 nan 0.000 0.466 277 L N 2.270 123.582 121.223 0.148 0.000 2.012 277 L HA -0.043 -6.588 4.340 -18.142 0.000 0.210 277 L C 2.355 179.212 176.870 -0.022 0.000 1.073 277 L CA 1.957 56.772 54.840 -0.042 0.000 0.748 277 L CB -1.109 40.758 42.059 -0.321 0.000 0.891 277 L HN 0.254 nan 8.230 nan 0.000 0.431 278 A N -0.703 122.116 122.820 -0.002 0.000 1.902 278 A HA -0.069 -6.634 4.320 -18.142 0.000 0.217 278 A C 2.436 180.052 177.584 0.053 0.000 1.181 278 A CA 1.821 53.866 52.037 0.013 0.000 0.623 278 A CB -1.137 17.874 19.000 0.018 0.000 0.818 278 A HN 0.576 nan 8.150 nan 0.000 0.443 279 A N -1.096 121.770 122.820 0.076 0.000 1.873 279 A HA -0.159 -6.724 4.320 -18.142 0.000 0.215 279 A C 2.259 179.973 177.584 0.216 0.000 1.186 279 A CA 1.658 53.766 52.037 0.118 0.000 0.616 279 A CB -1.227 17.826 19.000 0.089 0.000 0.823 279 A HN 0.590 nan 8.150 nan 0.000 0.442 280 C N -0.297 119.126 119.300 0.205 0.000 2.448 280 C HA -0.008 -6.432 4.460 -18.142 0.000 0.280 280 C C 2.637 177.857 174.990 0.384 0.000 1.398 280 C CA 1.451 60.655 59.018 0.310 0.000 1.774 280 C CB -1.250 26.627 27.740 0.228 0.000 1.888 280 C HN 0.770 nan 8.230 nan 0.000 0.519 281 T N -2.402 112.273 114.554 0.202 0.000 3.122 281 T HA 0.113 -6.422 4.350 -18.142 0.000 0.250 281 T C 0.350 174.980 174.700 -0.117 0.000 1.067 281 T CA 0.130 62.267 62.100 0.061 0.000 0.966 281 T CB -0.724 68.157 68.868 0.022 0.000 1.002 281 T HN 0.683 nan 8.240 nan 0.000 0.542 282 N N 1.546 120.206 118.700 -0.067 0.000 2.621 282 N HA -0.162 -6.307 4.740 -18.142 0.000 0.269 282 N C -1.109 174.330 175.510 -0.117 0.000 1.154 282 N CA 0.144 53.077 53.050 -0.195 0.000 0.696 282 N CB -0.560 37.457 38.487 -0.784 0.000 0.878 282 N HN 0.671 nan 8.380 nan 0.000 0.550 283 Q N 0.656 120.438 119.800 -0.030 0.000 3.484 283 Q HA 0.184 -6.361 4.340 -18.142 0.000 0.255 283 Q C -1.858 174.137 176.000 -0.008 0.000 0.909 283 Q CA -1.384 54.398 55.803 -0.035 0.000 0.774 283 Q CB 1.479 30.211 28.738 -0.010 0.000 1.431 283 Q HN 0.356 nan 8.270 nan 0.000 0.423 284 P HA -0.227 nan 4.420 nan 0.000 0.216 284 P C 0.811 178.214 177.300 0.172 0.000 1.150 284 P CA 1.484 64.592 63.100 0.013 0.000 0.837 284 P CB 0.297 31.986 31.700 -0.018 0.000 0.786 285 H N -0.195 118.976 119.070 0.168 0.000 2.353 285 H HA 0.010 -6.318 4.556 -18.141 0.000 0.300 285 H C 2.310 177.744 175.328 0.176 0.000 1.090 285 H CA 0.813 56.967 56.048 0.176 0.000 1.327 285 H CB -1.046 28.765 29.762 0.082 0.000 1.383 285 H HN 0.171 nan 8.280 nan 0.000 0.508 286 I N 0.036 120.748 120.570 0.237 0.000 2.286 286 I HA -0.210 -6.925 4.170 -18.142 0.000 0.248 286 I C 2.353 178.576 176.117 0.176 0.000 1.115 286 I CA 0.712 62.125 61.300 0.187 0.000 1.392 286 I CB -0.217 37.846 38.000 0.104 0.000 1.065 286 I HN 0.022 nan 8.210 nan 0.000 0.418 287 V N 0.358 120.340 119.914 0.114 0.000 2.343 287 V HA -0.296 -7.061 4.120 -18.142 0.000 0.247 287 V C 2.497 178.610 176.094 0.030 0.000 1.051 287 V CA 1.797 64.119 62.300 0.037 0.000 1.036 287 V CB -0.932 30.875 31.823 -0.027 0.000 0.654 287 V HN 0.434 nan 8.190 nan 0.000 0.451 288 H N -1.415 117.727 119.070 0.121 0.000 2.293 288 H HA -0.187 -6.515 4.556 -18.140 0.000 0.300 288 H C 2.238 177.632 175.328 0.110 0.000 1.082 288 H CA 2.455 58.571 56.048 0.113 0.000 1.308 288 H CB -0.327 29.524 29.762 0.149 0.000 1.375 288 H HN 0.549 nan 8.280 nan 0.000 0.495 289 Y N 1.461 121.862 120.300 0.170 0.000 2.145 289 Y HA -0.200 -6.536 4.550 -18.143 0.000 0.286 289 Y C 2.630 178.562 175.900 0.053 0.000 1.145 289 Y CA 1.138 59.291 58.100 0.088 0.000 1.148 289 Y CB -0.720 37.777 38.460 0.062 0.000 0.981 289 Y HN 0.022 nan 8.280 nan 0.000 0.507 290 L N -0.367 120.866 121.223 0.018 0.000 2.043 290 L HA -0.276 -6.821 4.340 -18.142 0.000 0.212 290 L C 2.495 179.278 176.870 -0.145 0.000 1.075 290 L CA 2.268 57.050 54.840 -0.097 0.000 0.752 290 L CB -0.895 41.162 42.059 -0.004 0.000 0.891 290 L HN 0.469 nan 8.230 nan 0.000 0.432 291 T N -4.960 109.548 114.554 -0.077 0.000 3.051 291 T HA -0.014 -6.549 4.350 -18.142 0.000 0.255 291 T C 1.444 176.106 174.700 -0.063 0.000 1.085 291 T CA 0.396 62.465 62.100 -0.052 0.000 1.109 291 T CB 0.074 68.931 68.868 -0.018 0.000 0.921 291 T HN 0.343 nan 8.240 nan 0.000 0.488 292 E N 1.385 121.541 120.200 -0.073 0.000 2.460 292 E HA 0.156 -6.378 4.350 -18.142 0.000 0.200 292 E C 0.295 176.824 176.600 -0.118 0.000 1.011 292 E CA -0.353 56.017 56.400 -0.050 0.000 0.912 292 E CB 0.143 29.869 29.700 0.043 0.000 0.953 292 E HN 0.777 nan 8.360 nan 0.000 0.494 293 N N -0.465 118.054 118.700 -0.302 0.000 2.340 293 N HA -0.010 -6.155 4.740 -18.142 0.000 0.236 293 N C 1.094 176.511 175.510 -0.155 0.000 1.296 293 N CA 0.548 53.376 53.050 -0.369 0.000 0.896 293 N CB 0.613 38.526 38.487 -0.957 0.000 1.127 293 N HN -0.084 nan 8.380 nan 0.000 0.442 294 G N -1.169 107.598 108.800 -0.055 0.000 2.426 294 G HA2 -0.197 -7.122 3.960 -18.142 0.000 0.214 294 G HA3 -0.197 -7.122 3.960 -18.142 0.000 0.214 294 G C 1.255 176.166 174.900 0.019 0.000 1.156 294 G CA 0.504 45.604 45.100 0.001 0.000 0.802 294 G HN 0.797 nan 8.290 nan 0.000 0.534 295 H N -0.542 118.504 119.070 -0.039 0.000 2.317 295 H HA 0.286 -6.043 4.556 -18.142 0.000 0.304 295 H C 0.303 175.615 175.328 -0.028 0.000 1.067 295 H CA 1.167 57.205 56.048 -0.017 0.000 1.352 295 H CB 0.367 30.134 29.762 0.009 0.000 1.398 295 H HN -0.065 nan 8.280 nan 0.000 0.510 296 K N 1.011 121.436 120.400 0.041 0.000 2.656 296 K HA 0.181 -6.384 4.320 -18.142 0.000 0.253 296 K C -1.451 175.114 176.600 -0.058 0.000 1.002 296 K CA -0.302 55.980 56.287 -0.008 0.000 0.880 296 K CB 1.762 34.304 32.500 0.070 0.000 1.232 296 K HN 0.413 nan 8.250 nan 0.000 0.456 297 Q N 1.015 120.782 119.800 -0.055 0.000 2.222 297 Q HA 0.625 -5.920 4.340 -18.142 0.000 0.252 297 Q C -0.394 175.582 176.000 -0.041 0.000 0.926 297 Q CA -0.826 54.935 55.803 -0.069 0.000 0.899 297 Q CB 1.727 30.441 28.738 -0.040 0.000 1.250 297 Q HN 0.603 nan 8.270 nan 0.000 0.441 298 A N 1.827 124.605 122.820 -0.071 0.000 2.301 298 A HA 0.198 -6.367 4.320 -18.142 0.000 0.298 298 A C -0.698 176.929 177.584 0.072 0.000 1.185 298 A CA -0.549 51.435 52.037 -0.088 0.000 0.830 298 A CB 0.508 19.419 19.000 -0.148 0.000 1.112 298 A HN 0.668 nan 8.150 nan 0.000 0.508 299 D N 2.269 122.802 120.400 0.221 0.000 2.383 299 D HA 0.203 -6.042 4.640 -18.142 0.000 0.252 299 D C 1.024 177.413 176.300 0.148 0.000 1.166 299 D CA -0.004 54.119 54.000 0.205 0.000 0.879 299 D CB 0.555 41.458 40.800 0.172 0.000 1.164 299 D HN 0.420 nan 8.370 nan 0.000 0.462 300 L N 3.468 124.770 121.223 0.133 0.000 2.141 300 L HA -0.054 -6.599 4.340 -18.142 0.000 0.209 300 L C 2.125 179.022 176.870 0.044 0.000 1.094 300 L CA 0.781 55.673 54.840 0.086 0.000 0.763 300 L CB -0.162 41.959 42.059 0.104 0.000 0.908 300 L HN 0.349 nan 8.230 nan 0.000 0.437 301 R N -0.250 120.249 120.500 -0.002 0.000 2.323 301 R HA -0.014 -6.559 4.340 -18.142 0.000 0.198 301 R C 0.746 177.024 176.300 -0.038 0.000 0.988 301 R CA -0.208 55.856 56.100 -0.060 0.000 1.041 301 R CB -0.195 29.991 30.300 -0.191 0.000 0.926 301 R HN 0.071 nan 8.270 nan 0.000 0.476 302 R N 1.895 122.399 120.500 0.007 0.000 2.537 302 R HA 0.005 -6.540 4.340 -18.142 0.000 0.280 302 R C -0.635 175.676 176.300 0.018 0.000 1.058 302 R CA 0.752 56.858 56.100 0.010 0.000 1.057 302 R CB 0.423 30.788 30.300 0.110 0.000 0.973 302 R HN 0.051 nan 8.270 nan 0.000 0.438 303 Q N 1.991 121.785 119.800 -0.009 0.000 2.377 303 Q HA 0.235 -6.310 4.340 -18.142 0.000 0.271 303 Q C -0.768 175.232 176.000 -0.001 0.000 1.077 303 Q CA -1.038 54.757 55.803 -0.012 0.000 0.820 303 Q CB 2.009 30.718 28.738 -0.047 0.000 1.347 303 Q HN 0.777 nan 8.270 nan 0.000 0.444 304 D N -0.064 120.344 120.400 0.013 0.000 2.478 304 D HA -0.003 -6.248 4.640 -18.142 0.000 0.274 304 D C 0.925 177.228 176.300 0.005 0.000 1.234 304 D CA -0.060 53.957 54.000 0.030 0.000 1.069 304 D CB 0.292 41.133 40.800 0.068 0.000 1.113 304 D HN 0.502 nan 8.370 nan 0.000 0.571 305 S N -0.784 114.922 115.700 0.010 0.000 2.423 305 S HA -0.158 -6.572 4.470 -18.142 0.000 0.231 305 S C 1.696 176.278 174.600 -0.030 0.000 1.014 305 S CA 0.517 58.709 58.200 -0.014 0.000 0.965 305 S CB -0.396 62.794 63.200 -0.016 0.000 0.785 305 S HN 0.475 nan 8.310 nan 0.000 0.495 306 R N 0.861 121.346 120.500 -0.025 0.000 2.189 306 R HA 0.135 -6.410 4.340 -18.142 0.000 0.218 306 R C 1.833 178.092 176.300 -0.070 0.000 1.074 306 R CA 0.642 56.709 56.100 -0.054 0.000 0.991 306 R CB -0.553 29.711 30.300 -0.061 0.000 0.883 306 R HN 0.667 nan 8.270 nan 0.000 0.457 307 G N 0.827 109.586 108.800 -0.070 0.000 2.175 307 G HA2 -0.211 -7.136 3.960 -18.142 0.000 0.244 307 G HA3 -0.211 -7.136 3.960 -18.142 0.000 0.244 307 G C -0.354 174.418 174.900 -0.213 0.000 0.982 307 G CA -0.349 44.681 45.100 -0.116 0.000 0.641 307 G HN 0.232 nan 8.290 nan 0.000 0.527 308 N N 1.946 120.547 118.700 -0.165 0.000 2.470 308 N HA 0.449 -5.696 4.740 -18.142 0.000 0.268 308 N C 1.011 176.505 175.510 -0.028 0.000 1.136 308 N CA 0.808 53.741 53.050 -0.194 0.000 0.961 308 N CB 1.318 39.851 38.487 0.077 0.000 1.067 308 N HN 0.657 nan 8.380 nan 0.000 0.468 309 T N -2.112 112.477 114.554 0.059 0.000 2.793 309 T HA 0.117 -6.418 4.350 -18.142 0.000 0.299 309 T C 1.419 176.205 174.700 0.144 0.000 1.038 309 T CA -0.609 61.568 62.100 0.129 0.000 0.948 309 T CB 0.310 69.279 68.868 0.168 0.000 1.231 309 T HN 0.102 nan 8.240 nan 0.000 0.538 310 V N 0.312 120.280 119.914 0.091 0.000 2.490 310 V HA -0.041 -6.806 4.120 -18.142 0.000 0.250 310 V C 2.383 178.517 176.094 0.067 0.000 1.061 310 V CA 1.672 64.011 62.300 0.064 0.000 1.064 310 V CB -1.060 30.782 31.823 0.033 0.000 0.670 310 V HN 0.760 nan 8.190 nan 0.000 0.461 311 L N -0.947 120.304 121.223 0.046 0.000 2.109 311 L HA -0.099 -6.643 4.340 -18.142 0.000 0.207 311 L C 2.601 179.543 176.870 0.120 0.000 1.086 311 L CA 1.545 56.393 54.840 0.014 0.000 0.760 311 L CB -0.871 41.092 42.059 -0.160 0.000 0.910 311 L HN 0.420 nan 8.230 nan 0.000 0.437 312 H N -0.236 118.894 119.070 0.100 0.000 2.389 312 H HA -0.079 -6.409 4.556 -18.144 0.000 0.299 312 H C 2.294 177.681 175.328 0.099 0.000 1.081 312 H CA 1.349 57.463 56.048 0.111 0.000 1.345 312 H CB 0.158 29.979 29.762 0.097 0.000 1.393 312 H HN 0.364 nan 8.280 nan 0.000 0.520 313 A N 1.219 124.149 122.820 0.182 0.000 1.933 313 A HA -0.117 -6.682 4.320 -18.142 0.000 0.218 313 A C 2.628 180.240 177.584 0.047 0.000 1.175 313 A CA 0.923 52.988 52.037 0.046 0.000 0.628 313 A CB -0.832 18.148 19.000 -0.033 0.000 0.814 313 A HN 0.249 nan 8.150 nan 0.000 0.444 314 L N -0.510 120.765 121.223 0.086 0.000 2.083 314 L HA -0.166 -6.711 4.340 -18.142 0.000 0.209 314 L C 2.478 179.377 176.870 0.050 0.000 1.083 314 L CA 1.003 55.887 54.840 0.072 0.000 0.752 314 L CB -0.453 41.675 42.059 0.117 0.000 0.899 314 L HN 0.255 nan 8.230 nan 0.000 0.433 315 V N -0.186 119.775 119.914 0.080 0.000 2.427 315 V HA -0.270 -7.035 4.120 -18.142 0.000 0.248 315 V C 2.690 178.826 176.094 0.070 0.000 1.051 315 V CA 1.723 64.056 62.300 0.055 0.000 1.048 315 V CB -0.889 30.973 31.823 0.064 0.000 0.666 315 V HN 0.480 nan 8.190 nan 0.000 0.456 316 A N 1.056 123.937 122.820 0.102 0.000 1.873 316 A HA -0.152 -6.717 4.320 -18.142 0.000 0.215 316 A C 2.139 179.784 177.584 0.101 0.000 1.186 316 A CA 1.936 54.049 52.037 0.128 0.000 0.616 316 A CB -0.569 18.568 19.000 0.229 0.000 0.823 316 A HN 0.701 nan 8.150 nan 0.000 0.442 317 I N -2.412 118.206 120.570 0.080 0.000 2.830 317 I HA 0.229 -6.486 4.170 -18.142 0.000 0.263 317 I C 1.244 177.461 176.117 0.166 0.000 1.230 317 I CA 0.441 61.842 61.300 0.168 0.000 1.480 317 I CB -0.414 37.733 38.000 0.245 0.000 1.095 317 I HN 0.161 nan 8.210 nan 0.000 0.455 318 A N 3.023 125.888 122.820 0.076 0.000 2.484 318 A HA 0.207 -6.357 4.320 -18.142 0.000 0.268 318 A C -0.186 177.428 177.584 0.050 0.000 1.114 318 A CA -0.095 51.957 52.037 0.024 0.000 0.780 318 A CB -0.674 18.306 19.000 -0.033 0.000 1.061 318 A HN 0.673 nan 8.150 nan 0.000 0.505 319 D N 1.516 121.954 120.400 0.062 0.000 2.478 319 D HA 0.199 -6.046 4.640 -18.142 0.000 0.263 319 D C 0.185 176.501 176.300 0.027 0.000 1.153 319 D CA -0.825 53.204 54.000 0.049 0.000 1.038 319 D CB 0.412 41.249 40.800 0.062 0.000 1.120 319 D HN 0.221 nan 8.370 nan 0.000 0.564 320 N N -1.014 117.700 118.700 0.023 0.000 2.313 320 N HA 0.065 -6.080 4.740 -18.142 0.000 0.207 320 N C -0.281 175.240 175.510 0.018 0.000 1.141 320 N CA 0.054 53.113 53.050 0.014 0.000 0.830 320 N CB -0.113 38.381 38.487 0.012 0.000 1.008 320 N HN 0.635 nan 8.380 nan 0.000 0.481 321 T N -1.610 112.960 114.554 0.027 0.000 2.907 321 T HA 0.146 -6.389 4.350 -18.142 0.000 0.298 321 T C 1.566 176.285 174.700 0.030 0.000 1.017 321 T CA -0.674 61.445 62.100 0.031 0.000 1.118 321 T CB 1.424 70.317 68.868 0.041 0.000 0.948 321 T HN 0.300 nan 8.240 nan 0.000 0.531 322 R N 1.761 122.277 120.500 0.027 0.000 2.096 322 R HA -0.087 -6.632 4.340 -18.142 0.000 0.235 322 R C 1.419 177.741 176.300 0.036 0.000 1.127 322 R CA 1.098 57.212 56.100 0.022 0.000 0.968 322 R CB -0.355 29.956 30.300 0.019 0.000 0.861 322 R HN 0.602 nan 8.270 nan 0.000 0.440 323 E N 0.884 121.121 120.200 0.060 0.000 2.158 323 E HA -0.123 -6.658 4.350 -18.142 0.000 0.191 323 E C 1.616 178.339 176.600 0.205 0.000 0.982 323 E CA 0.563 57.023 56.400 0.101 0.000 0.823 323 E CB -0.424 29.325 29.700 0.081 0.000 0.766 323 E HN 0.467 nan 8.360 nan 0.000 0.468 324 N N 1.116 119.929 118.700 0.188 0.000 2.058 324 N HA -0.136 -6.281 4.740 -18.142 0.000 0.191 324 N C 1.557 177.040 175.510 -0.045 0.000 1.037 324 N CA 2.000 55.188 53.050 0.230 0.000 0.848 324 N CB -0.081 38.494 38.487 0.147 0.000 1.021 324 N HN 0.016 nan 8.380 nan 0.000 0.422 325 T N 0.938 115.461 114.554 -0.053 0.000 2.803 325 T HA -0.132 -6.667 4.350 -18.142 0.000 0.269 325 T C 1.857 176.471 174.700 -0.143 0.000 1.052 325 T CA 1.340 63.364 62.100 -0.127 0.000 1.136 325 T CB -0.137 68.688 68.868 -0.072 0.000 0.864 325 T HN 0.305 nan 8.240 nan 0.000 0.467 326 K N 1.029 121.405 120.400 -0.039 0.000 2.009 326 K HA -0.103 -6.668 4.320 -18.142 0.000 0.210 326 K C 1.905 178.511 176.600 0.010 0.000 1.049 326 K CA 1.699 57.981 56.287 -0.008 0.000 0.929 326 K CB -0.408 32.127 32.500 0.059 0.000 0.714 326 K HN 0.559 nan 8.250 nan 0.000 0.440 327 F N -1.287 118.646 119.950 -0.029 0.000 2.270 327 F HA 0.068 -6.293 4.527 -18.148 0.000 0.295 327 F C 1.527 177.324 175.800 -0.004 0.000 1.087 327 F CA 0.246 58.237 58.000 -0.015 0.000 1.365 327 F CB -0.634 38.363 39.000 -0.004 0.000 1.056 327 F HN -0.221 nan 8.300 nan 0.000 0.506 328 V N 1.190 120.492 119.914 -1.020 0.000 2.287 328 V HA -0.304 -7.069 4.120 -18.142 0.000 0.248 328 V C 2.479 178.396 176.094 -0.295 0.000 1.053 328 V CA 2.576 64.418 62.300 -0.764 0.000 1.027 328 V CB -1.243 30.191 31.823 -0.649 0.000 0.646 328 V HN 0.537 nan 8.190 nan 0.000 0.447 329 T N -0.475 113.901 114.554 -0.297 0.000 2.635 329 T HA -0.308 -6.843 4.350 -18.142 0.000 0.267 329 T C 1.975 176.595 174.700 -0.134 0.000 1.040 329 T CA 2.182 64.089 62.100 -0.321 0.000 1.156 329 T CB -0.253 68.302 68.868 -0.520 0.000 0.863 329 T HN 0.458 nan 8.240 nan 0.000 0.430 330 K N -0.021 120.330 120.400 -0.081 0.000 2.097 330 K HA -0.048 -6.613 4.320 -18.142 0.000 0.206 330 K C 2.310 178.949 176.600 0.065 0.000 1.049 330 K CA 1.213 57.510 56.287 0.017 0.000 0.933 330 K CB -0.166 32.363 32.500 0.049 0.000 0.717 330 K HN 0.153 nan 8.250 nan 0.000 0.442 331 M N -0.294 119.348 119.600 0.070 0.000 2.156 331 M HA -0.102 -6.507 4.480 -18.142 0.000 0.264 331 M C 1.746 178.098 176.300 0.086 0.000 1.067 331 M CA 1.401 56.754 55.300 0.088 0.000 1.131 331 M CB -0.425 32.252 32.600 0.129 0.000 1.368 331 M HN 0.248 nan 8.290 nan 0.000 0.416 332 Y N 0.745 121.024 120.300 -0.036 0.000 2.145 332 Y HA -0.269 -6.606 4.550 -18.145 0.000 0.286 332 Y C 1.740 177.649 175.900 0.015 0.000 1.145 332 Y CA 2.287 60.378 58.100 -0.016 0.000 1.148 332 Y CB -0.330 38.113 38.460 -0.027 0.000 0.981 332 Y HN 0.296 nan 8.280 nan 0.000 0.507 333 D N 0.166 120.725 120.400 0.265 0.000 2.144 333 D HA -0.194 -6.439 4.640 -18.142 0.000 0.200 333 D C 2.278 178.620 176.300 0.071 0.000 0.978 333 D CA 1.323 55.439 54.000 0.193 0.000 0.833 333 D CB -0.659 40.276 40.800 0.224 0.000 0.961 333 D HN 0.477 nan 8.370 nan 0.000 0.470 334 L N 0.242 121.497 121.223 0.054 0.000 2.079 334 L HA -0.166 -6.711 4.340 -18.142 0.000 0.210 334 L C 2.079 178.934 176.870 -0.026 0.000 1.081 334 L CA 1.091 55.943 54.840 0.020 0.000 0.752 334 L CB -0.057 42.010 42.059 0.012 0.000 0.896 334 L HN 0.017 nan 8.230 nan 0.000 0.433 335 L N -1.057 120.131 121.223 -0.059 0.000 2.068 335 L HA -0.183 -6.728 4.340 -18.142 0.000 0.204 335 L C 2.491 179.311 176.870 -0.082 0.000 1.076 335 L CA 0.851 55.640 54.840 -0.085 0.000 0.753 335 L CB -0.448 41.540 42.059 -0.119 0.000 0.910 335 L HN 0.268 nan 8.230 nan 0.000 0.439 336 L N -0.081 121.067 121.223 -0.124 0.000 2.013 336 L HA -0.288 -6.833 4.340 -18.142 0.000 0.212 336 L C 2.511 179.368 176.870 -0.021 0.000 1.073 336 L CA 1.653 56.440 54.840 -0.088 0.000 0.753 336 L CB -0.317 41.687 42.059 -0.092 0.000 0.890 336 L HN 0.225 nan 8.230 nan 0.000 0.432 337 I N -0.913 119.655 120.570 -0.004 0.000 2.286 337 I HA -0.279 -6.994 4.170 -18.142 0.000 0.248 337 I C 2.627 178.748 176.117 0.008 0.000 1.115 337 I CA 0.983 62.290 61.300 0.012 0.000 1.392 337 I CB -0.361 37.655 38.000 0.027 0.000 1.065 337 I HN 0.209 nan 8.210 nan 0.000 0.418 338 K N 0.355 120.756 120.400 0.001 0.000 2.097 338 K HA -0.188 -6.753 4.320 -18.142 0.000 0.205 338 K C 2.271 178.869 176.600 -0.003 0.000 1.050 338 K CA 1.343 57.627 56.287 -0.004 0.000 0.938 338 K CB -0.509 31.979 32.500 -0.019 0.000 0.718 338 K HN 0.388 nan 8.250 nan 0.000 0.442 339 C N 0.315 119.632 119.300 0.028 0.000 2.476 339 C HA 0.108 -6.317 4.460 -18.142 0.000 0.278 339 C C 2.741 177.790 174.990 0.099 0.000 1.274 339 C CA 1.048 60.130 59.018 0.106 0.000 1.713 339 C CB -0.873 26.933 27.740 0.111 0.000 2.039 339 C HN 0.513 nan 8.230 nan 0.000 0.484 340 A N 0.358 123.211 122.820 0.054 0.000 1.933 340 A HA -0.203 -6.768 4.320 -18.142 0.000 0.218 340 A C 2.276 179.868 177.584 0.013 0.000 1.175 340 A CA 2.056 54.121 52.037 0.047 0.000 0.628 340 A CB -0.736 18.282 19.000 0.030 0.000 0.814 340 A HN 0.780 nan 8.150 nan 0.000 0.444 341 K N -0.299 120.093 120.400 -0.015 0.000 2.026 341 K HA -0.092 -6.657 4.320 -18.142 0.000 0.208 341 K C 1.870 178.404 176.600 -0.110 0.000 1.048 341 K CA 1.578 57.838 56.287 -0.045 0.000 0.929 341 K CB -0.297 32.180 32.500 -0.039 0.000 0.713 341 K HN 0.475 nan 8.250 nan 0.000 0.439 342 L N -0.359 120.742 121.223 -0.203 0.000 2.049 342 L HA -0.011 -6.556 4.340 -18.142 0.000 0.203 342 L C 0.422 176.939 176.870 -0.588 0.000 1.074 342 L CA 0.593 55.142 54.840 -0.486 0.000 0.749 342 L CB -0.011 41.593 42.059 -0.758 0.000 0.907 342 L HN 0.047 nan 8.230 nan 0.000 0.439 343 F N 0.379 120.327 119.950 -0.003 0.000 2.307 343 F HA 0.305 -6.053 4.527 -18.141 0.000 0.369 343 F C -1.534 174.264 175.800 -0.003 0.000 1.076 343 F CA -2.477 55.521 58.000 -0.003 0.000 1.149 343 F CB 0.244 39.241 39.000 -0.004 0.000 1.410 343 F HN -0.144 nan 8.300 nan 0.000 0.481 344 P HA -0.087 nan 4.420 nan 0.000 0.225 344 P C 0.661 178.007 177.300 0.077 0.000 1.156 344 P CA 1.167 64.312 63.100 0.074 0.000 0.787 344 P CB 0.568 32.292 31.700 0.040 0.000 0.802 345 D N 0.306 120.762 120.400 0.094 0.000 2.091 345 D HA -0.047 -6.292 4.640 -18.142 0.000 0.199 345 D C 0.985 177.316 176.300 0.051 0.000 0.980 345 D CA 1.343 55.381 54.000 0.063 0.000 0.831 345 D CB -0.898 39.937 40.800 0.058 0.000 0.987 345 D HN 0.274 nan 8.370 nan 0.000 0.460 346 T N -0.706 113.885 114.554 0.061 0.000 2.856 346 T HA 0.233 -6.302 4.350 -18.142 0.000 0.292 346 T C -0.062 174.661 174.700 0.039 0.000 0.980 346 T CA -0.794 61.321 62.100 0.025 0.000 1.091 346 T CB 1.241 70.089 68.868 -0.033 0.000 0.936 346 T HN -0.083 nan 8.240 nan 0.000 0.503 347 N N 3.174 121.888 118.700 0.022 0.000 2.422 347 N HA 0.250 -5.895 4.740 -18.142 0.000 0.266 347 N C 1.108 176.625 175.510 0.011 0.000 1.007 347 N CA -0.727 52.336 53.050 0.021 0.000 0.941 347 N CB 0.754 39.252 38.487 0.018 0.000 1.115 347 N HN 0.669 nan 8.380 nan 0.000 0.492 348 L N 3.713 124.937 121.223 0.002 0.000 2.017 348 L HA -0.151 -6.696 4.340 -18.142 0.000 0.208 348 L C 2.090 178.954 176.870 -0.009 0.000 1.073 348 L CA 1.542 56.374 54.840 -0.013 0.000 0.745 348 L CB -0.239 41.793 42.059 -0.046 0.000 0.894 348 L HN 0.761 nan 8.230 nan 0.000 0.432 349 E N -0.444 119.744 120.200 -0.020 0.000 2.478 349 E HA -0.118 -6.652 4.350 -18.142 0.000 0.198 349 E C 1.687 178.309 176.600 0.037 0.000 1.046 349 E CA 0.742 57.147 56.400 0.008 0.000 0.870 349 E CB -0.071 29.665 29.700 0.060 0.000 0.818 349 E HN 0.469 nan 8.360 nan 0.000 0.527 350 A N 1.458 124.299 122.820 0.036 0.000 2.067 350 A HA 0.120 -6.445 4.320 -18.142 0.000 0.217 350 A C 1.225 178.846 177.584 0.063 0.000 1.156 350 A CA 0.003 52.065 52.037 0.042 0.000 0.683 350 A CB -0.299 18.717 19.000 0.027 0.000 0.808 350 A HN 0.210 nan 8.150 nan 0.000 0.455 351 L N 0.870 122.140 121.223 0.078 0.000 2.453 351 L HA 0.212 -6.333 4.340 -18.142 0.000 0.272 351 L C -0.440 176.538 176.870 0.180 0.000 1.182 351 L CA -0.051 54.846 54.840 0.095 0.000 0.858 351 L CB 0.479 42.584 42.059 0.077 0.000 1.120 351 L HN 0.233 nan 8.230 nan 0.000 0.474 352 L N 3.362 124.643 121.223 0.097 0.000 2.317 352 L HA 0.368 -6.177 4.340 -18.142 0.000 0.281 352 L C 0.194 177.043 176.870 -0.035 0.000 1.024 352 L CA -0.927 53.965 54.840 0.087 0.000 0.810 352 L CB 1.432 43.521 42.059 0.049 0.000 1.240 352 L HN 0.685 nan 8.230 nan 0.000 0.427 353 N N 1.754 120.381 118.700 -0.121 0.000 2.327 353 N HA 0.018 -6.126 4.740 -18.142 0.000 0.257 353 N C 0.180 175.637 175.510 -0.089 0.000 1.281 353 N CA -0.361 52.555 53.050 -0.224 0.000 0.942 353 N CB 0.184 38.467 38.487 -0.340 0.000 1.199 353 N HN 0.535 nan 8.380 nan 0.000 0.532 354 N N -1.072 117.577 118.700 -0.084 0.000 2.520 354 N HA -0.087 -6.232 4.740 -18.142 0.000 0.185 354 N C -0.248 175.242 175.510 -0.034 0.000 1.068 354 N CA 0.573 53.592 53.050 -0.052 0.000 0.911 354 N CB -0.031 38.424 38.487 -0.053 0.000 0.961 354 N HN 0.536 nan 8.380 nan 0.000 0.446 355 D N -0.332 120.051 120.400 -0.027 0.000 2.363 355 D HA 0.073 -6.172 4.640 -18.142 0.000 0.220 355 D C 1.278 177.582 176.300 0.006 0.000 0.994 355 D CA 0.470 54.465 54.000 -0.009 0.000 0.890 355 D CB -0.136 40.664 40.800 0.001 0.000 0.906 355 D HN 0.287 nan 8.370 nan 0.000 0.530 356 G N 0.121 108.926 108.800 0.008 0.000 2.137 356 G HA2 -0.267 -7.192 3.960 -18.142 0.000 0.237 356 G HA3 -0.267 -7.192 3.960 -18.142 0.000 0.237 356 G C 0.002 174.931 174.900 0.048 0.000 1.002 356 G CA -0.071 45.041 45.100 0.021 0.000 0.702 356 G HN 0.320 nan 8.290 nan 0.000 0.515 357 L N 1.049 122.319 121.223 0.078 0.000 2.334 357 L HA 0.708 -5.837 4.340 -18.142 0.000 0.273 357 L C 1.132 178.141 176.870 0.231 0.000 1.013 357 L CA -0.484 54.431 54.840 0.124 0.000 0.816 357 L CB 1.916 44.046 42.059 0.118 0.000 1.278 357 L HN 0.362 nan 8.230 nan 0.000 0.431 358 S N 1.209 117.012 115.700 0.172 0.000 2.681 358 S HA 0.413 -6.002 4.470 -18.142 0.000 0.270 358 S C -2.085 172.510 174.600 -0.007 0.000 1.209 358 S CA -1.138 57.145 58.200 0.139 0.000 0.988 358 S CB 1.238 64.484 63.200 0.076 0.000 1.006 358 S HN 0.384 nan 8.310 nan 0.000 0.558 359 P HA -0.037 nan 4.420 nan 0.000 0.217 359 P C 1.640 178.930 177.300 -0.018 0.000 1.150 359 P CA 0.410 63.343 63.100 -0.279 0.000 0.832 359 P CB -0.051 31.534 31.700 -0.192 0.000 0.787 360 L N -1.414 119.832 121.223 0.038 0.000 2.017 360 L HA -0.133 -6.678 4.340 -18.142 0.000 0.208 360 L C 2.150 179.157 176.870 0.229 0.000 1.073 360 L CA 2.128 57.045 54.840 0.127 0.000 0.745 360 L CB -1.150 40.950 42.059 0.068 0.000 0.894 360 L HN -0.121 nan 8.230 nan 0.000 0.432 361 M N -1.448 118.238 119.600 0.144 0.000 2.175 361 M HA -0.197 -6.602 4.480 -18.142 0.000 0.264 361 M C 2.333 178.676 176.300 0.071 0.000 1.063 361 M CA 1.807 57.175 55.300 0.113 0.000 1.119 361 M CB -1.095 31.557 32.600 0.088 0.000 1.377 361 M HN 0.449 nan 8.290 nan 0.000 0.415 362 M N 0.070 119.720 119.600 0.082 0.000 2.117 362 M HA -0.140 -6.545 4.480 -18.142 0.000 0.262 362 M C 2.167 178.493 176.300 0.044 0.000 1.065 362 M CA 1.916 57.261 55.300 0.075 0.000 1.114 362 M CB -0.190 32.487 32.600 0.129 0.000 1.361 362 M HN 0.218 nan 8.290 nan 0.000 0.408 363 A N 0.233 123.092 122.820 0.065 0.000 1.908 363 A HA -0.100 -6.665 4.320 -18.142 0.000 0.218 363 A C 2.268 179.817 177.584 -0.058 0.000 1.181 363 A CA 1.991 54.063 52.037 0.058 0.000 0.627 363 A CB -1.145 17.953 19.000 0.162 0.000 0.818 363 A HN 0.663 nan 8.150 nan 0.000 0.445 364 A N -0.462 122.272 122.820 -0.143 0.000 1.898 364 A HA -0.110 -6.675 4.320 -18.142 0.000 0.216 364 A C 2.129 179.569 177.584 -0.240 0.000 1.181 364 A CA 1.898 53.661 52.037 -0.458 0.000 0.620 364 A CB -0.398 18.311 19.000 -0.485 0.000 0.819 364 A HN 0.544 nan 8.150 nan 0.000 0.442 365 K N -0.322 120.010 120.400 -0.114 0.000 2.057 365 K HA -0.119 -6.684 4.320 -18.142 0.000 0.206 365 K C 1.796 178.360 176.600 -0.061 0.000 1.050 365 K CA 1.829 58.073 56.287 -0.071 0.000 0.935 365 K CB -0.203 32.281 32.500 -0.027 0.000 0.715 365 K HN 0.597 nan 8.250 nan 0.000 0.439 366 T N -3.101 111.425 114.554 -0.046 0.000 3.129 366 T HA 0.193 -6.342 4.350 -18.142 0.000 0.251 366 T C 1.033 175.709 174.700 -0.041 0.000 1.117 366 T CA 0.289 62.372 62.100 -0.029 0.000 1.034 366 T CB 0.359 69.227 68.868 -0.000 0.000 0.968 366 T HN 0.352 nan 8.240 nan 0.000 0.526 367 G N 2.141 110.894 108.800 -0.079 0.000 2.182 367 G HA2 -0.196 -7.121 3.960 -18.142 0.000 0.248 367 G HA3 -0.196 -7.121 3.960 -18.142 0.000 0.248 367 G C -0.138 174.730 174.900 -0.054 0.000 1.042 367 G CA -0.425 44.625 45.100 -0.084 0.000 0.775 367 G HN 0.475 nan 8.290 nan 0.000 0.501 368 K N 0.689 121.064 120.400 -0.042 0.000 2.180 368 K HA 0.445 -6.120 4.320 -18.142 0.000 0.250 368 K C 1.729 178.350 176.600 0.036 0.000 1.135 368 K CA -0.695 55.593 56.287 0.001 0.000 1.037 368 K CB 0.004 32.513 32.500 0.015 0.000 1.624 368 K HN 0.433 nan 8.250 nan 0.000 0.382 369 I N 0.179 120.765 120.570 0.026 0.000 2.142 369 I HA -0.277 -6.992 4.170 -18.142 0.000 0.240 369 I C 2.252 178.434 176.117 0.108 0.000 1.078 369 I CA 1.668 63.011 61.300 0.072 0.000 1.343 369 I CB -0.347 37.676 38.000 0.038 0.000 1.046 369 I HN 0.600 nan 8.210 nan 0.000 0.405 370 G N 1.252 110.083 108.800 0.050 0.000 2.514 370 G HA2 -0.321 -7.246 3.960 -18.142 0.000 0.217 370 G HA3 -0.321 -7.246 3.960 -18.142 0.000 0.217 370 G C 1.652 176.563 174.900 0.019 0.000 1.198 370 G CA 1.198 46.313 45.100 0.026 0.000 0.780 370 G HN 0.325 nan 8.290 nan 0.000 0.565 371 I N -0.414 120.153 120.570 -0.006 0.000 2.252 371 I HA 0.024 -6.691 4.170 -18.142 0.000 0.245 371 I C 2.342 178.443 176.117 -0.027 0.000 1.102 371 I CA 0.694 61.955 61.300 -0.066 0.000 1.385 371 I CB -0.407 37.522 38.000 -0.119 0.000 1.064 371 I HN 0.187 nan 8.210 nan 0.000 0.414 372 F N 1.162 121.058 119.950 -0.091 0.000 2.126 372 F HA -0.272 -6.630 4.527 -18.142 0.000 0.299 372 F C 2.433 178.198 175.800 -0.059 0.000 1.096 372 F CA 2.017 59.971 58.000 -0.078 0.000 1.255 372 F CB -0.455 38.514 39.000 -0.052 0.000 0.997 372 F HN 0.172 nan 8.300 nan 0.000 0.479 373 Q N -1.389 118.401 119.800 -0.016 0.000 2.119 373 Q HA -0.239 -6.784 4.340 -18.142 0.000 0.201 373 Q C 2.075 177.993 176.000 -0.135 0.000 0.972 373 Q CA 1.658 57.399 55.803 -0.102 0.000 0.847 373 Q CB -0.422 28.336 28.738 0.033 0.000 0.903 373 Q HN 0.612 nan 8.270 nan 0.000 0.433 374 H N 0.539 119.510 119.070 -0.164 0.000 2.389 374 H HA -0.054 -6.383 4.556 -18.142 0.000 0.299 374 H C 1.758 176.967 175.328 -0.198 0.000 1.081 374 H CA 1.502 57.456 56.048 -0.157 0.000 1.345 374 H CB 0.015 29.688 29.762 -0.147 0.000 1.393 374 H HN 0.139 nan 8.280 nan 0.000 0.520 375 I N 0.006 120.417 120.570 -0.265 0.000 2.179 375 I HA -0.263 -6.978 4.170 -18.142 0.000 0.242 375 I C 1.947 177.879 176.117 -0.309 0.000 1.088 375 I CA 0.801 61.919 61.300 -0.304 0.000 1.357 375 I CB -0.214 37.601 38.000 -0.308 0.000 1.051 375 I HN 0.332 nan 8.210 nan 0.000 0.409 376 I N 0.653 120.986 120.570 -0.395 0.000 2.127 376 I HA -0.299 -7.014 4.170 -18.142 0.000 0.241 376 I C 2.679 178.649 176.117 -0.246 0.000 1.075 376 I CA 1.628 62.721 61.300 -0.345 0.000 1.334 376 I CB -1.169 36.562 38.000 -0.448 0.000 1.040 376 I HN 0.274 nan 8.210 nan 0.000 0.405 377 R N 0.786 121.135 120.500 -0.253 0.000 2.120 377 R HA -0.190 -6.734 4.340 -18.142 0.000 0.234 377 R C 2.481 178.642 176.300 -0.232 0.000 1.123 377 R CA 1.302 57.279 56.100 -0.205 0.000 0.975 377 R CB -0.156 30.039 30.300 -0.175 0.000 0.866 377 R HN 0.284 nan 8.270 nan 0.000 0.446 378 R N 0.592 120.894 120.500 -0.331 0.000 2.055 378 R HA -0.110 -6.655 4.340 -18.142 0.000 0.228 378 R C 1.703 177.916 176.300 -0.146 0.000 1.143 378 R CA 1.881 57.818 56.100 -0.271 0.000 0.945 378 R CB -0.230 29.879 30.300 -0.318 0.000 0.841 378 R HN 0.273 nan 8.270 nan 0.000 0.429 379 E N 0.348 120.469 120.200 -0.133 0.000 2.171 379 E HA -0.209 -6.744 4.350 -18.142 0.000 0.197 379 E C 1.998 178.557 176.600 -0.070 0.000 0.997 379 E CA 1.546 57.896 56.400 -0.083 0.000 0.810 379 E CB -0.132 29.517 29.700 -0.085 0.000 0.738 379 E HN 0.472 nan 8.360 nan 0.000 0.467 380 I N 0.769 121.288 120.570 -0.084 0.000 2.202 380 I HA -0.252 -6.967 4.170 -18.142 0.000 0.242 380 I C 2.538 178.630 176.117 -0.042 0.000 1.091 380 I CA 0.880 62.144 61.300 -0.061 0.000 1.368 380 I CB -0.294 37.666 38.000 -0.066 0.000 1.058 380 I HN 0.084 nan 8.210 nan 0.000 0.410 381 A N 0.675 123.463 122.820 -0.053 0.000 1.908 381 A HA -0.254 -6.819 4.320 -18.142 0.000 0.218 381 A C 1.880 179.454 177.584 -0.017 0.000 1.181 381 A CA 2.256 54.273 52.037 -0.034 0.000 0.627 381 A CB -0.639 18.333 19.000 -0.046 0.000 0.818 381 A HN 0.358 nan 8.150 nan 0.000 0.445 382 D N 0.059 120.445 120.400 -0.023 0.000 2.144 382 D HA -0.001 -6.246 4.640 -18.142 0.000 0.200 382 D C 2.131 178.433 176.300 0.003 0.000 0.978 382 D CA 1.471 55.466 54.000 -0.008 0.000 0.833 382 D CB -0.433 40.361 40.800 -0.011 0.000 0.961 382 D HN 0.438 nan 8.370 nan 0.000 0.470 383 A N 0.740 123.557 122.820 -0.005 0.000 2.015 383 A HA 0.101 -6.464 4.320 -18.142 0.000 0.219 383 A C 1.760 179.366 177.584 0.036 0.000 1.163 383 A CA 1.157 53.194 52.037 0.001 0.000 0.646 383 A CB -0.440 18.547 19.000 -0.022 0.000 0.806 383 A HN 0.182 nan 8.150 nan 0.000 0.448 384 A N -0.250 122.595 122.820 0.042 0.000 3.051 384 A HA 0.538 -6.027 4.320 -18.142 0.000 0.257 384 A C 0.754 178.378 177.584 0.066 0.000 1.785 384 A CA 0.535 52.619 52.037 0.078 0.000 1.420 384 A CB -1.167 17.860 19.000 0.045 0.000 1.063 384 A HN 1.146 nan 8.150 nan 0.000 0.630 385 A N 0.991 123.864 122.820 0.088 0.000 2.806 385 A HA 0.518 -6.047 4.320 -18.142 0.000 0.266 385 A C -0.051 177.595 177.584 0.102 0.000 0.926 385 A CA -0.184 51.890 52.037 0.062 0.000 1.068 385 A CB -0.381 18.643 19.000 0.041 0.000 1.189 385 A HN 0.982 nan 8.150 nan 0.000 0.481 386 H N -3.104 115.963 119.070 -0.005 0.000 2.731 386 H HA 0.915 -5.414 4.556 -18.142 0.000 0.368 386 H C -0.374 174.953 175.328 -0.003 0.000 1.168 386 H CA 0.218 56.264 56.048 -0.003 0.000 1.181 386 H CB 1.077 30.837 29.762 -0.004 0.000 1.743 386 H HN 0.440 nan 8.280 nan 0.000 0.547 387 H N 0.000 118.867 119.070 -0.339 0.000 2.539 387 H HA 0.000 -6.329 4.556 -18.142 0.000 0.296 387 H CA 0.000 55.842 56.048 -0.344 0.000 1.023 387 H CB 0.000 29.670 29.762 -0.154 0.000 1.292 387 H HN 0.000 nan 8.280 nan 0.000 0.496