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 3jxi_1_D DATA FIRST_RESID 132 DATA SEQUENCE MKVFNRPILF DIVSRGSPDG LEGLLSFLLT HKKRLTDEEF REPSTGKTCL DATA SEQUENCE PKALLNLSAG RNDTIPILLD IAEKTGNMRE FINSPFRDVY YRGQTALHIA DATA SEQUENCE IERRCKHYVE LLVEKGADVH AQARGRFXXX XXXXXYFYFG ELPLSLAACT DATA SEQUENCE NQPHIVHYLT ENGHKQADLR RQDSRGNTVL HALVAIADNT RENTKFVTKM DATA SEQUENCE YDLLLIKCAK LFPDTNLEAL LNNDGLSPLM MAAKTGKIGI FQHIIRREIA DATA SEQUENCE DAAAHHH 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 0.000 176.110 176.300 -0.316 0.000 1.140 132 M CA 0.000 55.127 55.300 -0.289 0.000 0.988 132 M CB 0.000 32.151 32.600 -0.748 0.000 1.302 133 K N 0.950 121.169 120.400 -0.302 0.000 2.186 133 K HA 0.206 4.526 4.320 0.000 0.000 0.202 133 K C -0.163 176.170 176.600 -0.445 0.000 1.052 133 K CA 0.916 57.064 56.287 -0.232 0.000 0.965 133 K CB 0.587 33.016 32.500 -0.118 0.000 0.746 133 K HN 0.435 nan 8.250 nan 0.000 0.457 134 V N 2.374 121.958 119.914 -0.549 0.000 2.350 134 V HA 0.292 4.413 4.120 0.000 0.000 0.285 134 V C -0.916 174.742 176.094 -0.725 0.000 1.014 134 V CA -0.618 61.325 62.300 -0.596 0.000 0.831 134 V CB 0.697 32.325 31.823 -0.324 0.000 1.000 134 V HN -0.025 nan 8.190 nan 0.000 0.433 135 F N 3.769 123.267 119.950 -0.754 0.000 2.538 135 F HA 0.674 5.201 4.527 0.000 0.000 0.325 135 F C 0.368 176.159 175.800 -0.015 0.000 1.066 135 F CA -0.658 57.118 58.000 -0.374 0.000 0.946 135 F CB 2.301 41.053 39.000 -0.412 0.000 1.199 135 F HN 0.690 nan 8.300 nan 0.000 0.473 136 N N -0.639 118.288 118.700 0.377 0.000 2.732 136 N HA 0.386 5.126 4.740 0.000 0.000 0.259 136 N C 0.163 175.741 175.510 0.114 0.000 1.402 136 N CA -1.126 51.995 53.050 0.119 0.000 0.829 136 N CB 1.741 40.187 38.487 -0.068 0.000 1.495 136 N HN 0.485 nan 8.380 nan 0.000 0.511 137 R N -0.158 120.177 120.500 -0.275 0.000 2.083 137 R HA -0.018 4.322 4.340 0.000 0.000 0.237 137 R C -0.973 175.043 176.300 -0.475 0.000 1.137 137 R CA 1.839 57.663 56.100 -0.460 0.000 0.951 137 R CB -1.163 28.743 30.300 -0.657 0.000 0.851 137 R HN 0.490 nan 8.270 nan 0.000 0.434 138 P HA -0.166 nan 4.420 nan 0.000 0.215 138 P C 1.457 178.789 177.300 0.053 0.000 1.157 138 P CA 1.606 64.666 63.100 -0.066 0.000 0.868 138 P CB -0.303 31.376 31.700 -0.035 0.000 0.788 139 I N -2.992 117.626 120.570 0.080 0.000 2.406 139 I HA -0.112 4.058 4.170 0.000 0.000 0.249 139 I C 2.021 178.280 176.117 0.237 0.000 1.122 139 I CA 1.078 62.471 61.300 0.155 0.000 1.431 139 I CB -0.829 37.254 38.000 0.139 0.000 1.087 139 I HN -0.174 nan 8.210 nan 0.000 0.424 140 L N 1.451 122.824 121.223 0.250 0.000 1.989 140 L HA -0.179 4.161 4.340 0.000 0.000 0.211 140 L C 2.315 179.366 176.870 0.302 0.000 1.071 140 L CA 2.175 57.131 54.840 0.193 0.000 0.749 140 L CB -1.241 40.918 42.059 0.167 0.000 0.890 140 L HN 0.187 nan 8.230 nan 0.000 0.431 141 F N 0.245 120.251 119.950 0.093 0.000 2.161 141 F HA -0.203 4.324 4.527 0.000 0.000 0.300 141 F C 2.591 178.416 175.800 0.042 0.000 1.089 141 F CA 1.463 59.496 58.000 0.054 0.000 1.282 141 F CB -1.307 37.725 39.000 0.054 0.000 1.010 141 F HN 0.294 nan 8.300 nan 0.000 0.485 142 D N 0.209 120.762 120.400 0.255 0.000 2.178 142 D HA -0.124 4.516 4.640 0.000 0.000 0.202 142 D C 2.313 178.685 176.300 0.120 0.000 0.974 142 D CA 0.822 54.914 54.000 0.153 0.000 0.841 142 D CB -0.130 40.743 40.800 0.122 0.000 0.953 142 D HN 0.256 nan 8.370 nan 0.000 0.478 143 I N 0.092 120.744 120.570 0.137 0.000 2.353 143 I HA -0.184 3.986 4.170 0.000 0.000 0.248 143 I C 2.473 178.631 176.117 0.068 0.000 1.119 143 I CA 0.707 62.069 61.300 0.104 0.000 1.417 143 I CB -0.054 38.021 38.000 0.124 0.000 1.078 143 I HN -0.017 nan 8.210 nan 0.000 0.421 144 V N -2.962 116.994 119.914 0.069 0.000 2.488 144 V HA -0.091 4.029 4.120 0.000 0.000 0.246 144 V C 2.239 178.333 176.094 -0.001 0.000 1.046 144 V CA 1.706 64.018 62.300 0.021 0.000 1.053 144 V CB -0.514 31.311 31.823 0.003 0.000 0.679 144 V HN 0.258 nan 8.190 nan 0.000 0.458 145 S N 0.277 115.985 115.700 0.014 0.000 2.406 145 S HA 0.020 4.490 4.470 0.000 0.000 0.228 145 S C 2.063 176.671 174.600 0.013 0.000 1.020 145 S CA 1.464 59.662 58.200 -0.003 0.000 0.965 145 S CB -0.321 62.886 63.200 0.010 0.000 0.798 145 S HN 0.633 nan 8.310 nan 0.000 0.488 146 R N 0.358 120.876 120.500 0.031 0.000 2.161 146 R HA 0.139 4.479 4.340 0.000 0.000 0.213 146 R C 1.227 177.542 176.300 0.025 0.000 1.055 146 R CA 0.575 56.694 56.100 0.030 0.000 0.996 146 R CB -0.099 30.224 30.300 0.039 0.000 0.901 146 R HN 0.431 nan 8.270 nan 0.000 0.456 147 G N 1.462 110.277 108.800 0.024 0.000 2.291 147 G HA2 -0.243 3.717 3.960 0.000 0.000 0.271 147 G HA3 -0.243 3.717 3.960 0.000 0.000 0.271 147 G C -0.321 174.596 174.900 0.027 0.000 1.099 147 G CA 0.369 45.480 45.100 0.019 0.000 0.919 147 G HN 0.273 nan 8.290 nan 0.000 0.496 148 S N -0.058 115.661 115.700 0.032 0.000 2.438 148 S HA 0.667 5.137 4.470 0.000 0.000 0.316 148 S C -0.379 174.242 174.600 0.035 0.000 1.084 148 S CA -1.199 57.022 58.200 0.035 0.000 1.107 148 S CB 1.496 64.720 63.200 0.040 0.000 0.981 148 S HN 0.048 nan 8.310 nan 0.000 0.466 149 P HA -0.012 nan 4.420 nan 0.000 0.220 149 P C -0.378 176.942 177.300 0.034 0.000 1.148 149 P CA 0.842 63.959 63.100 0.028 0.000 0.803 149 P CB 0.005 31.722 31.700 0.027 0.000 0.782 150 D N -1.153 119.269 120.400 0.038 0.000 2.362 150 D HA 0.326 4.966 4.640 0.000 0.000 0.242 150 D C 1.664 178.003 176.300 0.066 0.000 1.132 150 D CA 1.107 55.133 54.000 0.045 0.000 0.907 150 D CB -0.260 40.561 40.800 0.035 0.000 1.195 150 D HN 0.111 nan 8.370 nan 0.000 0.429 151 G N 0.386 109.238 108.800 0.086 0.000 2.162 151 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 151 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 151 G C 0.776 175.818 174.900 0.236 0.000 0.976 151 G CA 0.371 45.559 45.100 0.147 0.000 0.655 151 G HN 0.464 nan 8.290 nan 0.000 0.533 152 L N 0.560 121.862 121.223 0.132 0.000 2.575 152 L HA 0.222 4.562 4.340 0.000 0.000 0.228 152 L C 1.608 178.530 176.870 0.088 0.000 1.075 152 L CA 0.332 55.210 54.840 0.064 0.000 0.867 152 L CB -0.057 41.994 42.059 -0.014 0.000 1.097 152 L HN 0.544 nan 8.230 nan 0.000 0.485 153 E N 1.395 121.652 120.200 0.095 0.000 2.415 153 E HA 0.055 4.405 4.350 0.000 0.000 0.263 153 E C 0.783 177.460 176.600 0.128 0.000 0.995 153 E CA 0.898 57.347 56.400 0.082 0.000 0.915 153 E CB 0.854 30.587 29.700 0.056 0.000 0.951 153 E HN 0.289 nan 8.360 nan 0.000 0.449 154 G N 2.544 111.412 108.800 0.113 0.000 2.176 154 G HA2 -0.309 3.651 3.960 0.000 0.000 0.232 154 G HA3 -0.309 3.651 3.960 0.000 0.000 0.232 154 G C 0.468 175.501 174.900 0.222 0.000 0.986 154 G CA 0.241 45.434 45.100 0.155 0.000 0.643 154 G HN 0.542 nan 8.290 nan 0.000 0.522 155 L N 0.361 121.673 121.223 0.149 0.000 2.072 155 L HA 0.408 4.748 4.340 0.000 0.000 0.205 155 L C 2.404 179.291 176.870 0.029 0.000 1.079 155 L CA 2.586 57.462 54.840 0.059 0.000 0.752 155 L CB -0.520 41.453 42.059 -0.143 0.000 0.906 155 L HN 0.320 nan 8.230 nan 0.000 0.436 156 L N -1.053 120.172 121.223 0.002 0.000 2.362 156 L HA -0.080 4.260 4.340 0.000 0.000 0.219 156 L C 2.225 179.101 176.870 0.010 0.000 1.134 156 L CA 1.447 56.275 54.840 -0.021 0.000 0.807 156 L CB -0.550 41.495 42.059 -0.024 0.000 0.927 156 L HN 0.308 nan 8.230 nan 0.000 0.447 157 S N -0.675 115.063 115.700 0.063 0.000 2.317 157 S HA -0.136 4.334 4.470 0.000 0.000 0.212 157 S C 1.672 176.347 174.600 0.125 0.000 1.030 157 S CA 1.133 59.386 58.200 0.089 0.000 0.970 157 S CB -0.741 62.525 63.200 0.111 0.000 0.928 157 S HN 0.531 nan 8.310 nan 0.000 0.451 158 F N 2.334 122.311 119.950 0.045 0.000 2.449 158 F HA 0.061 4.588 4.527 0.000 0.000 0.299 158 F C 1.411 177.229 175.800 0.031 0.000 1.092 158 F CA 0.414 58.448 58.000 0.057 0.000 1.446 158 F CB -0.269 38.777 39.000 0.076 0.000 1.084 158 F HN 0.125 nan 8.300 nan 0.000 0.567 159 L N 0.175 121.297 121.223 -0.168 0.000 2.737 159 L HA 0.086 4.426 4.340 0.000 0.000 0.246 159 L C 0.954 177.719 176.870 -0.174 0.000 1.153 159 L CA 0.786 55.471 54.840 -0.258 0.000 0.920 159 L CB -0.296 41.656 42.059 -0.179 0.000 1.090 159 L HN 0.510 nan 8.230 nan 0.000 0.430 160 L N -3.646 117.504 121.223 -0.121 0.000 2.437 160 L HA 0.086 4.426 4.340 0.000 0.000 0.188 160 L C 1.786 178.642 176.870 -0.023 0.000 1.123 160 L CA 0.571 55.372 54.840 -0.064 0.000 0.981 160 L CB 0.033 42.077 42.059 -0.025 0.000 1.935 160 L HN -0.040 nan 8.230 nan 0.000 0.494 161 T N -1.197 113.390 114.554 0.055 0.000 2.996 161 T HA -0.189 4.161 4.350 0.000 0.000 0.271 161 T C 0.983 175.825 174.700 0.236 0.000 1.126 161 T CA 2.069 64.261 62.100 0.153 0.000 1.103 161 T CB -0.317 68.696 68.868 0.241 0.000 0.870 161 T HN 0.513 nan 8.240 nan 0.000 0.528 162 H N -0.310 118.710 119.070 -0.084 0.000 3.360 162 H HA 0.414 4.970 4.556 0.000 0.000 0.262 162 H C 0.193 175.446 175.328 -0.125 0.000 1.149 162 H CA -0.291 55.714 56.048 -0.071 0.000 1.181 162 H CB 0.581 30.335 29.762 -0.015 0.000 1.564 162 H HN 0.245 nan 8.280 nan 0.000 0.565 163 K N 0.959 121.308 120.400 -0.086 0.000 3.898 163 K HA -0.194 4.126 4.320 0.000 0.000 0.282 163 K C -0.782 175.773 176.600 -0.075 0.000 1.014 163 K CA 0.497 56.736 56.287 -0.080 0.000 0.848 163 K CB -0.959 31.513 32.500 -0.046 0.000 1.469 163 K HN 0.288 nan 8.250 nan 0.000 0.446 164 K N 0.148 120.456 120.400 -0.154 0.000 2.399 164 K HA 0.630 4.950 4.320 0.000 0.000 0.260 164 K C -0.447 176.074 176.600 -0.132 0.000 1.049 164 K CA -1.187 55.048 56.287 -0.086 0.000 0.890 164 K CB 1.902 34.384 32.500 -0.030 0.000 1.430 164 K HN 0.113 nan 8.250 nan 0.000 0.459 165 R N -0.021 120.442 120.500 -0.062 0.000 2.855 165 R HA 0.405 4.745 4.340 0.000 0.000 0.266 165 R C 0.447 176.661 176.300 -0.144 0.000 1.034 165 R CA -0.670 55.368 56.100 -0.102 0.000 0.944 165 R CB 0.960 31.249 30.300 -0.018 0.000 1.219 165 R HN 0.366 nan 8.270 nan 0.000 0.474 166 L N 0.128 121.254 121.223 -0.163 0.000 2.418 166 L HA -0.002 4.339 4.340 0.000 0.000 0.218 166 L C 1.701 178.672 176.870 0.167 0.000 1.125 166 L CA 1.086 55.870 54.840 -0.093 0.000 0.835 166 L CB -0.047 41.893 42.059 -0.198 0.000 0.953 166 L HN 0.802 nan 8.230 nan 0.000 0.454 167 T N -5.060 109.594 114.554 0.168 0.000 3.107 167 T HA 0.072 4.422 4.350 0.000 0.000 0.249 167 T C 0.570 175.380 174.700 0.183 0.000 1.096 167 T CA -0.455 61.770 62.100 0.208 0.000 1.012 167 T CB -0.301 68.680 68.868 0.188 0.000 0.977 167 T HN -0.015 nan 8.240 nan 0.000 0.527 168 D N 2.190 122.713 120.400 0.204 0.000 2.390 168 D HA 0.075 4.715 4.640 0.000 0.000 0.236 168 D C 1.357 177.774 176.300 0.195 0.000 1.189 168 D CA -0.162 53.965 54.000 0.212 0.000 0.887 168 D CB 0.687 41.672 40.800 0.308 0.000 1.198 168 D HN 0.090 nan 8.370 nan 0.000 0.444 169 E N 1.052 121.326 120.200 0.123 0.000 2.106 169 E HA -0.174 4.176 4.350 0.000 0.000 0.192 169 E C 1.677 178.296 176.600 0.032 0.000 0.984 169 E CA 0.705 57.154 56.400 0.083 0.000 0.806 169 E CB -0.129 29.604 29.700 0.055 0.000 0.750 169 E HN 0.718 nan 8.360 nan 0.000 0.458 170 E N -0.337 119.847 120.200 -0.026 0.000 2.338 170 E HA -0.133 4.217 4.350 0.000 0.000 0.197 170 E C 1.021 177.378 176.600 -0.406 0.000 1.007 170 E CA 0.752 57.019 56.400 -0.222 0.000 0.849 170 E CB -0.213 29.300 29.700 -0.311 0.000 0.774 170 E HN 0.184 nan 8.360 nan 0.000 0.506 171 F N 0.779 120.730 119.950 0.001 0.000 2.682 171 F HA 0.358 4.886 4.527 0.000 0.000 0.308 171 F C 0.916 176.765 175.800 0.083 0.000 1.093 171 F CA -0.446 57.533 58.000 -0.034 0.000 1.244 171 F CB 0.552 39.574 39.000 0.037 0.000 1.052 171 F HN -0.253 nan 8.300 nan 0.000 0.573 172 R N 0.762 121.407 120.500 0.242 0.000 2.536 172 R HA 0.253 4.593 4.340 0.000 0.000 0.279 172 R C 0.147 176.605 176.300 0.262 0.000 1.001 172 R CA -0.706 55.566 56.100 0.286 0.000 1.027 172 R CB 0.893 31.309 30.300 0.194 0.000 1.096 172 R HN 0.101 nan 8.270 nan 0.000 0.502 173 E N 2.505 122.901 120.200 0.325 0.000 2.366 173 E HA -0.001 4.349 4.350 0.000 0.000 0.266 173 E C -1.603 175.089 176.600 0.154 0.000 1.015 173 E CA -1.474 55.093 56.400 0.278 0.000 0.906 173 E CB 0.959 30.796 29.700 0.228 0.000 0.979 173 E HN 0.307 nan 8.360 nan 0.000 0.443 174 P HA -0.158 nan 4.420 nan 0.000 0.218 174 P C 1.079 178.425 177.300 0.077 0.000 1.149 174 P CA 1.151 64.294 63.100 0.073 0.000 0.817 174 P CB 0.278 32.006 31.700 0.046 0.000 0.785 175 S N -3.007 112.747 115.700 0.089 0.000 2.524 175 S HA 0.075 4.545 4.470 0.000 0.000 0.215 175 S C 1.399 176.057 174.600 0.096 0.000 0.986 175 S CA 0.882 59.130 58.200 0.080 0.000 0.911 175 S CB -0.909 62.333 63.200 0.071 0.000 0.805 175 S HN 0.257 nan 8.310 nan 0.000 0.501 176 T N -3.914 110.713 114.554 0.122 0.000 3.098 176 T HA 0.487 4.837 4.350 0.000 0.000 0.256 176 T C 1.368 176.188 174.700 0.200 0.000 0.921 176 T CA 0.703 62.901 62.100 0.163 0.000 0.916 176 T CB -0.092 68.883 68.868 0.180 0.000 1.246 176 T HN 1.329 nan 8.240 nan 0.000 0.511 177 G N 3.019 111.919 108.800 0.167 0.000 2.248 177 G HA2 -0.156 3.804 3.960 0.000 0.000 0.252 177 G HA3 -0.156 3.804 3.960 0.000 0.000 0.252 177 G C -0.324 174.681 174.900 0.175 0.000 1.085 177 G CA 0.128 45.329 45.100 0.168 0.000 0.845 177 G HN 1.003 nan 8.290 nan 0.000 0.494 178 K N -0.364 120.076 120.400 0.067 0.000 2.203 178 K HA 0.773 5.093 4.320 0.000 0.000 0.251 178 K C 0.135 176.694 176.600 -0.068 0.000 0.944 178 K CA -0.789 55.410 56.287 -0.147 0.000 0.829 178 K CB 1.898 33.980 32.500 -0.697 0.000 1.125 178 K HN -0.019 nan 8.250 nan 0.000 0.430 179 T N 0.591 115.085 114.554 -0.101 0.000 2.726 179 T HA -0.011 4.339 4.350 0.000 0.000 0.294 179 T C 1.488 176.144 174.700 -0.074 0.000 1.013 179 T CA -0.398 61.709 62.100 0.013 0.000 0.996 179 T CB 0.373 69.208 68.868 -0.054 0.000 1.016 179 T HN 0.901 nan 8.240 nan 0.000 0.529 180 C N 0.757 120.123 119.300 0.110 0.000 2.419 180 C HA 0.044 4.504 4.460 0.000 0.000 0.283 180 C C 2.422 177.345 174.990 -0.111 0.000 1.373 180 C CA -0.051 58.985 59.018 0.030 0.000 1.781 180 C CB -1.781 26.084 27.740 0.210 0.000 1.886 180 C HN 0.745 nan 8.230 nan 0.000 0.520 181 L N 2.199 123.312 121.223 -0.183 0.000 2.072 181 L HA 0.176 4.517 4.340 0.000 0.000 0.205 181 L C -0.428 176.252 176.870 -0.317 0.000 1.079 181 L CA 1.855 56.533 54.840 -0.271 0.000 0.752 181 L CB -1.574 40.182 42.059 -0.504 0.000 0.906 181 L HN 0.052 nan 8.230 nan 0.000 0.436 182 P HA -0.188 nan 4.420 nan 0.000 0.215 182 P C 1.425 178.498 177.300 -0.377 0.000 1.153 182 P CA 1.425 64.275 63.100 -0.415 0.000 0.853 182 P CB 0.033 31.314 31.700 -0.698 0.000 0.788 183 K N -0.311 119.839 120.400 -0.417 0.000 2.152 183 K HA -0.092 4.228 4.320 0.000 0.000 0.206 183 K C 1.919 178.364 176.600 -0.257 0.000 1.048 183 K CA 1.516 57.563 56.287 -0.400 0.000 0.933 183 K CB -0.936 31.191 32.500 -0.622 0.000 0.721 183 K HN -0.027 nan 8.250 nan 0.000 0.447 184 A N -0.051 122.632 122.820 -0.228 0.000 1.874 184 A HA -0.056 4.264 4.320 0.000 0.000 0.214 184 A C 1.779 179.246 177.584 -0.195 0.000 1.189 184 A CA 0.914 52.843 52.037 -0.181 0.000 0.615 184 A CB -0.421 18.473 19.000 -0.176 0.000 0.830 184 A HN 0.191 nan 8.150 nan 0.000 0.443 185 L N -0.291 120.794 121.223 -0.230 0.000 2.131 185 L HA -0.039 4.301 4.340 0.000 0.000 0.210 185 L C 2.203 179.004 176.870 -0.115 0.000 1.092 185 L CA 1.374 56.096 54.840 -0.196 0.000 0.759 185 L CB -1.372 40.575 42.059 -0.187 0.000 0.903 185 L HN 0.362 nan 8.230 nan 0.000 0.435 186 L N -0.831 120.316 121.223 -0.127 0.000 2.552 186 L HA -0.018 4.322 4.340 0.000 0.000 0.227 186 L C 0.434 177.265 176.870 -0.065 0.000 1.146 186 L CA 0.369 55.158 54.840 -0.085 0.000 0.858 186 L CB -0.122 41.873 42.059 -0.107 0.000 0.969 186 L HN 0.278 nan 8.230 nan 0.000 0.451 187 N N 0.478 119.134 118.700 -0.073 0.000 2.791 187 N HA 0.328 5.068 4.740 0.000 0.000 0.265 187 N C -0.634 174.860 175.510 -0.026 0.000 1.580 187 N CA -0.132 52.892 53.050 -0.043 0.000 0.809 187 N CB 1.324 39.782 38.487 -0.048 0.000 1.178 187 N HN 0.101 nan 8.380 nan 0.000 0.499 188 L N 0.100 121.320 121.223 -0.005 0.000 2.468 188 L HA 0.390 4.730 4.340 0.000 0.000 0.254 188 L C 0.861 177.749 176.870 0.031 0.000 1.171 188 L CA -0.071 54.787 54.840 0.030 0.000 0.809 188 L CB 0.914 43.008 42.059 0.059 0.000 1.155 188 L HN 0.150 nan 8.230 nan 0.000 0.473 189 S N 0.459 116.187 115.700 0.046 0.000 2.609 189 S HA 0.532 5.002 4.470 0.000 0.000 0.250 189 S C -0.148 174.473 174.600 0.035 0.000 1.112 189 S CA 0.061 58.281 58.200 0.033 0.000 1.102 189 S CB 0.848 64.065 63.200 0.029 0.000 1.124 189 S HN 0.986 nan 8.310 nan 0.000 0.460 190 A N 2.691 125.525 122.820 0.024 0.000 2.930 190 A HA 0.092 4.412 4.320 0.000 0.000 0.273 190 A C 1.682 179.278 177.584 0.019 0.000 1.435 190 A CA 1.247 53.292 52.037 0.014 0.000 0.780 190 A CB -2.210 16.794 19.000 0.007 0.000 1.034 190 A HN 2.627 nan 8.150 nan 0.000 0.562 191 G N -2.645 106.178 108.800 0.039 0.000 2.184 191 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 191 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 191 G C 0.080 175.061 174.900 0.136 0.000 0.975 191 G CA 1.013 46.148 45.100 0.059 0.000 0.642 191 G HN 1.355 nan 8.290 nan 0.000 0.536 192 R N -0.304 120.292 120.500 0.160 0.000 2.725 192 R HA 0.549 4.889 4.340 0.000 0.000 0.277 192 R C -1.327 175.110 176.300 0.228 0.000 0.987 192 R CA -0.964 55.304 56.100 0.280 0.000 0.901 192 R CB 1.535 31.925 30.300 0.149 0.000 1.207 192 R HN 0.155 nan 8.270 nan 0.000 0.463 193 N N 1.522 120.380 118.700 0.263 0.000 2.504 193 N HA 0.133 4.874 4.740 0.000 0.000 0.280 193 N C -0.701 174.870 175.510 0.103 0.000 1.052 193 N CA -0.190 52.911 53.050 0.084 0.000 0.887 193 N CB 1.282 39.740 38.487 -0.048 0.000 1.323 193 N HN 0.337 nan 8.380 nan 0.000 0.509 194 D N 0.714 121.171 120.400 0.095 0.000 2.371 194 D HA -0.075 4.565 4.640 0.000 0.000 0.221 194 D C 1.718 178.052 176.300 0.055 0.000 0.986 194 D CA 0.870 54.927 54.000 0.094 0.000 0.899 194 D CB 0.189 41.032 40.800 0.071 0.000 0.902 194 D HN 0.678 nan 8.370 nan 0.000 0.530 195 T N -1.833 112.735 114.554 0.024 0.000 2.951 195 T HA -0.029 4.321 4.350 0.000 0.000 0.268 195 T C 2.164 176.862 174.700 -0.004 0.000 1.073 195 T CA 0.258 62.361 62.100 0.005 0.000 1.134 195 T CB -0.271 68.592 68.868 -0.008 0.000 0.884 195 T HN 0.133 nan 8.240 nan 0.000 0.479 196 I N 2.478 123.031 120.570 -0.028 0.000 2.127 196 I HA -0.082 4.088 4.170 0.000 0.000 0.241 196 I C -0.238 175.887 176.117 0.014 0.000 1.075 196 I CA 1.349 62.611 61.300 -0.063 0.000 1.334 196 I CB -1.080 36.758 38.000 -0.269 0.000 1.040 196 I HN 0.250 nan 8.210 nan 0.000 0.405 197 P HA -0.091 nan 4.420 nan 0.000 0.226 197 P C 1.648 178.967 177.300 0.032 0.000 1.153 197 P CA 1.277 64.416 63.100 0.064 0.000 0.777 197 P CB 0.046 31.804 31.700 0.097 0.000 0.794 198 I N -0.450 120.133 120.570 0.021 0.000 2.277 198 I HA -0.140 4.030 4.170 0.000 0.000 0.243 198 I C 2.601 178.700 176.117 -0.030 0.000 1.094 198 I CA 1.175 62.473 61.300 -0.004 0.000 1.393 198 I CB -1.001 36.995 38.000 -0.006 0.000 1.078 198 I HN -0.202 nan 8.210 nan 0.000 0.417 199 L N -0.595 120.616 121.223 -0.020 0.000 2.083 199 L HA -0.207 4.133 4.340 0.000 0.000 0.209 199 L C 2.415 179.243 176.870 -0.072 0.000 1.083 199 L CA 1.224 56.035 54.840 -0.049 0.000 0.752 199 L CB -0.587 41.516 42.059 0.073 0.000 0.899 199 L HN 0.232 nan 8.230 nan 0.000 0.433 200 L N -0.542 120.699 121.223 0.030 0.000 2.083 200 L HA -0.230 4.110 4.340 0.000 0.000 0.209 200 L C 2.130 178.986 176.870 -0.023 0.000 1.083 200 L CA 1.223 56.089 54.840 0.044 0.000 0.752 200 L CB -0.441 41.656 42.059 0.062 0.000 0.899 200 L HN 0.254 nan 8.230 nan 0.000 0.433 201 D N 0.198 120.579 120.400 -0.032 0.000 2.103 201 D HA -0.125 4.516 4.640 0.000 0.000 0.199 201 D C 2.247 178.502 176.300 -0.075 0.000 0.978 201 D CA 0.982 54.958 54.000 -0.039 0.000 0.829 201 D CB 0.078 40.865 40.800 -0.022 0.000 0.981 201 D HN 0.163 nan 8.370 nan 0.000 0.464 202 I N 0.576 121.083 120.570 -0.104 0.000 2.151 202 I HA -0.307 3.863 4.170 0.000 0.000 0.243 202 I C 2.329 178.320 176.117 -0.210 0.000 1.080 202 I CA 1.294 62.505 61.300 -0.147 0.000 1.339 202 I CB -0.281 37.615 38.000 -0.174 0.000 1.039 202 I HN 0.045 nan 8.210 nan 0.000 0.409 203 A N -0.295 122.346 122.820 -0.299 0.000 2.015 203 A HA -0.225 4.095 4.320 0.000 0.000 0.219 203 A C 2.238 179.711 177.584 -0.185 0.000 1.163 203 A CA 1.525 53.329 52.037 -0.388 0.000 0.646 203 A CB -0.518 18.066 19.000 -0.694 0.000 0.806 203 A HN 0.471 nan 8.150 nan 0.000 0.448 204 E N -0.029 120.104 120.200 -0.111 0.000 2.072 204 E HA -0.161 4.189 4.350 0.000 0.000 0.191 204 E C 1.591 178.154 176.600 -0.062 0.000 0.985 204 E CA 1.277 57.642 56.400 -0.058 0.000 0.801 204 E CB -0.025 29.655 29.700 -0.034 0.000 0.750 204 E HN 0.616 nan 8.360 nan 0.000 0.452 205 K N -0.722 119.631 120.400 -0.077 0.000 2.459 205 K HA 0.002 4.322 4.320 0.000 0.000 0.193 205 K C 1.688 178.241 176.600 -0.078 0.000 1.030 205 K CA 0.787 57.035 56.287 -0.066 0.000 1.026 205 K CB 0.278 32.742 32.500 -0.061 0.000 0.809 205 K HN -0.042 nan 8.250 nan 0.000 0.504 206 T N -0.364 114.125 114.554 -0.108 0.000 3.081 206 T HA 0.095 4.445 4.350 0.000 0.000 0.250 206 T C 0.912 175.564 174.700 -0.080 0.000 1.100 206 T CA 0.714 62.747 62.100 -0.112 0.000 1.038 206 T CB -0.083 68.685 68.868 -0.168 0.000 0.962 206 T HN 0.442 nan 8.240 nan 0.000 0.516 207 G N 1.779 110.541 108.800 -0.062 0.000 2.289 207 G HA2 -0.234 3.726 3.960 0.000 0.000 0.280 207 G HA3 -0.234 3.726 3.960 0.000 0.000 0.280 207 G C 0.338 175.222 174.900 -0.025 0.000 1.089 207 G CA 0.422 45.501 45.100 -0.035 0.000 0.939 207 G HN 0.551 nan 8.290 nan 0.000 0.499 208 N N -1.187 117.493 118.700 -0.033 0.000 1.952 208 N HA 0.164 4.904 4.740 0.000 0.000 0.228 208 N C 1.786 177.329 175.510 0.055 0.000 1.398 208 N CA 0.564 53.613 53.050 -0.001 0.000 0.817 208 N CB -0.188 38.271 38.487 -0.047 0.000 1.101 208 N HN 0.325 nan 8.380 nan 0.000 0.498 209 M N 0.407 120.024 119.600 0.029 0.000 2.073 209 M HA -0.136 4.344 4.480 0.000 0.000 0.258 209 M C 1.360 177.761 176.300 0.169 0.000 1.070 209 M CA 1.729 57.087 55.300 0.097 0.000 1.103 209 M CB 0.071 32.699 32.600 0.046 0.000 1.321 209 M HN 0.106 nan 8.290 nan 0.000 0.405 210 R N -0.736 119.824 120.500 0.101 0.000 2.236 210 R HA -0.073 4.267 4.340 0.000 0.000 0.208 210 R C 1.467 177.822 176.300 0.091 0.000 1.036 210 R CA 0.771 56.922 56.100 0.085 0.000 1.001 210 R CB -0.170 30.164 30.300 0.056 0.000 0.896 210 R HN 0.537 nan 8.270 nan 0.000 0.464 211 E N -0.372 119.894 120.200 0.111 0.000 2.479 211 E HA -0.033 4.317 4.350 0.000 0.000 0.193 211 E C 0.598 177.299 176.600 0.168 0.000 1.049 211 E CA 0.041 56.508 56.400 0.111 0.000 0.870 211 E CB 0.311 30.065 29.700 0.091 0.000 0.944 211 E HN 0.242 nan 8.360 nan 0.000 0.492 212 F N -0.814 119.143 119.950 0.011 0.000 2.577 212 F HA 0.231 4.758 4.527 0.000 0.000 0.276 212 F C 1.480 177.282 175.800 0.004 0.000 1.032 212 F CA 0.073 58.076 58.000 0.006 0.000 1.297 212 F CB 0.159 39.152 39.000 -0.013 0.000 1.061 212 F HN -0.091 nan 8.300 nan 0.000 0.680 213 I N 1.312 121.870 120.570 -0.019 0.000 2.142 213 I HA -0.295 3.875 4.170 0.000 0.000 0.240 213 I C 0.792 176.863 176.117 -0.077 0.000 1.078 213 I CA 1.306 62.544 61.300 -0.103 0.000 1.343 213 I CB -0.488 37.519 38.000 0.013 0.000 1.046 213 I HN 0.149 nan 8.210 nan 0.000 0.405 214 N N 0.986 119.683 118.700 -0.006 0.000 2.410 214 N HA 0.029 4.770 4.740 0.000 0.000 0.231 214 N C -0.113 175.416 175.510 0.033 0.000 1.172 214 N CA 0.216 53.277 53.050 0.018 0.000 0.849 214 N CB 0.270 38.778 38.487 0.034 0.000 1.116 214 N HN 0.020 nan 8.380 nan 0.000 0.485 215 S N 2.464 118.168 115.700 0.007 0.000 2.411 215 S HA 0.310 4.780 4.470 0.000 0.000 0.294 215 S C -2.353 172.302 174.600 0.092 0.000 1.115 215 S CA -1.228 56.995 58.200 0.038 0.000 1.071 215 S CB 0.725 63.926 63.200 0.002 0.000 0.967 215 S HN 0.132 nan 8.310 nan 0.000 0.488 216 P HA 0.389 nan 4.420 nan 0.000 0.282 216 P C -0.700 176.720 177.300 0.200 0.000 1.249 216 P CA -0.474 62.706 63.100 0.133 0.000 0.806 216 P CB 0.733 32.467 31.700 0.057 0.000 0.984 217 F N 0.971 120.924 119.950 0.005 0.000 2.900 217 F HA 0.880 5.407 4.527 0.000 0.000 0.375 217 F C -0.228 175.580 175.800 0.013 0.000 1.258 217 F CA -1.299 56.707 58.000 0.011 0.000 1.094 217 F CB 0.848 39.851 39.000 0.005 0.000 1.505 217 F HN 0.446 nan 8.300 nan 0.000 0.510 218 R N -0.254 120.220 120.500 -0.045 0.000 2.741 218 R HA 0.704 5.044 4.340 0.000 0.000 0.274 218 R C -2.429 173.904 176.300 0.055 0.000 1.029 218 R CA -0.677 55.336 56.100 -0.145 0.000 0.880 218 R CB 1.737 32.003 30.300 -0.058 0.000 1.264 218 R HN 0.911 nan 8.270 nan 0.000 0.465 219 D N -1.298 119.118 120.400 0.027 0.000 2.779 219 D HA 0.112 4.752 4.640 0.000 0.000 0.331 219 D C 0.157 176.455 176.300 -0.003 0.000 1.331 219 D CA -0.694 53.358 54.000 0.087 0.000 0.866 219 D CB 1.095 42.017 40.800 0.203 0.000 1.409 219 D HN 0.304 nan 8.370 nan 0.000 0.486 220 V N -0.266 119.599 119.914 -0.081 0.000 2.380 220 V HA -0.285 3.835 4.120 0.000 0.000 0.251 220 V C 1.105 177.024 176.094 -0.291 0.000 1.063 220 V CA 1.765 63.929 62.300 -0.226 0.000 1.055 220 V CB -0.797 30.770 31.823 -0.427 0.000 0.657 220 V HN 0.621 nan 8.190 nan 0.000 0.455 221 Y N -1.350 118.925 120.300 -0.041 0.000 2.230 221 Y HA 0.218 4.768 4.550 0.000 0.000 0.294 221 Y C 1.106 176.631 175.900 -0.624 0.000 1.120 221 Y CA 0.836 58.758 58.100 -0.296 0.000 1.129 221 Y CB -0.456 37.851 38.460 -0.255 0.000 1.040 221 Y HN 0.337 nan 8.280 nan 0.000 0.519 222 Y N -0.201 120.057 120.300 -0.069 0.000 2.686 222 Y HA 0.654 5.205 4.550 0.000 0.000 0.330 222 Y C -0.343 175.395 175.900 -0.269 0.000 1.082 222 Y CA -1.950 56.002 58.100 -0.246 0.000 1.158 222 Y CB 1.402 39.739 38.460 -0.204 0.000 1.333 222 Y HN -0.263 nan 8.280 nan 0.000 0.519 223 R N -0.980 119.454 120.500 -0.111 0.000 2.643 223 R HA 0.634 4.975 4.340 0.000 0.000 0.269 223 R C -0.123 176.065 176.300 -0.187 0.000 1.037 223 R CA -0.681 55.311 56.100 -0.178 0.000 0.894 223 R CB 1.624 31.826 30.300 -0.163 0.000 1.238 223 R HN 1.005 nan 8.270 nan 0.000 0.459 224 G N 0.882 109.564 108.800 -0.196 0.000 2.141 224 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 224 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 224 G C -0.394 174.415 174.900 -0.151 0.000 0.982 224 G CA 0.089 45.111 45.100 -0.129 0.000 0.662 224 G HN 0.583 nan 8.290 nan 0.000 0.527 225 Q N 1.337 120.927 119.800 -0.350 0.000 2.313 225 Q HA 0.501 4.841 4.340 0.000 0.000 0.266 225 Q C 0.975 176.992 176.000 0.028 0.000 0.989 225 Q CA 0.702 56.289 55.803 -0.359 0.000 0.890 225 Q CB 0.942 29.238 28.738 -0.737 0.000 1.200 225 Q HN 0.562 nan 8.270 nan 0.000 0.396 226 T N -1.616 113.145 114.554 0.345 0.000 2.923 226 T HA 0.578 4.928 4.350 0.000 0.000 0.281 226 T C 0.990 175.840 174.700 0.249 0.000 0.995 226 T CA -0.346 61.905 62.100 0.251 0.000 0.985 226 T CB 1.237 70.182 68.868 0.129 0.000 1.114 226 T HN 0.543 nan 8.240 nan 0.000 0.548 227 A N 0.137 123.012 122.820 0.091 0.000 2.015 227 A HA 0.066 4.386 4.320 0.000 0.000 0.219 227 A C 2.101 179.681 177.584 -0.006 0.000 1.163 227 A CA 1.169 53.212 52.037 0.010 0.000 0.646 227 A CB -1.039 17.884 19.000 -0.128 0.000 0.806 227 A HN 0.778 nan 8.150 nan 0.000 0.448 228 L N -0.574 120.625 121.223 -0.040 0.000 2.191 228 L HA -0.150 4.191 4.340 0.000 0.000 0.212 228 L C 2.033 178.829 176.870 -0.123 0.000 1.103 228 L CA 2.130 56.911 54.840 -0.098 0.000 0.769 228 L CB -0.847 41.120 42.059 -0.154 0.000 0.908 228 L HN 0.567 nan 8.230 nan 0.000 0.438 229 H N -1.135 117.924 119.070 -0.018 0.000 2.357 229 H HA -0.054 4.502 4.556 0.000 0.000 0.301 229 H C 2.202 177.490 175.328 -0.066 0.000 1.082 229 H CA 2.148 58.162 56.048 -0.056 0.000 1.342 229 H CB -0.055 29.679 29.762 -0.046 0.000 1.389 229 H HN 0.322 nan 8.280 nan 0.000 0.511 230 I N 0.264 120.901 120.570 0.111 0.000 2.252 230 I HA -0.238 3.933 4.170 0.000 0.000 0.245 230 I C 2.703 178.824 176.117 0.008 0.000 1.102 230 I CA 0.846 62.176 61.300 0.050 0.000 1.385 230 I CB -0.391 37.632 38.000 0.038 0.000 1.064 230 I HN 0.298 nan 8.210 nan 0.000 0.414 231 A N 1.404 124.224 122.820 -0.000 0.000 1.892 231 A HA -0.213 4.107 4.320 0.000 0.000 0.218 231 A C 2.330 179.913 177.584 -0.001 0.000 1.188 231 A CA 1.790 53.836 52.037 0.014 0.000 0.631 231 A CB -0.921 18.087 19.000 0.013 0.000 0.822 231 A HN 0.372 nan 8.150 nan 0.000 0.447 232 I N -0.931 119.619 120.570 -0.032 0.000 2.113 232 I HA -0.238 3.932 4.170 0.000 0.000 0.238 232 I C 2.699 178.776 176.117 -0.067 0.000 1.070 232 I CA 1.677 62.944 61.300 -0.056 0.000 1.332 232 I CB -0.420 37.524 38.000 -0.094 0.000 1.044 232 I HN 0.400 nan 8.210 nan 0.000 0.402 233 E N 1.269 121.420 120.200 -0.082 0.000 2.070 233 E HA -0.248 4.102 4.350 0.000 0.000 0.197 233 E C 2.108 178.676 176.600 -0.054 0.000 1.004 233 E CA 1.466 57.812 56.400 -0.090 0.000 0.805 233 E CB -0.035 29.612 29.700 -0.089 0.000 0.744 233 E HN 0.284 nan 8.360 nan 0.000 0.451 234 R N 0.250 120.734 120.500 -0.027 0.000 2.323 234 R HA 0.069 4.410 4.340 0.000 0.000 0.198 234 R C 0.360 176.655 176.300 -0.009 0.000 0.988 234 R CA 0.197 56.290 56.100 -0.012 0.000 1.041 234 R CB -0.318 29.987 30.300 0.009 0.000 0.926 234 R HN 0.254 nan 8.270 nan 0.000 0.476 235 R N -1.112 119.376 120.500 -0.019 0.000 3.407 235 R HA -0.118 4.222 4.340 0.000 0.000 0.277 235 R C -0.837 175.460 176.300 -0.004 0.000 1.119 235 R CA 0.573 56.659 56.100 -0.023 0.000 0.750 235 R CB -2.972 27.306 30.300 -0.036 0.000 1.258 235 R HN 0.117 nan 8.270 nan 0.000 0.432 236 C N 1.012 120.322 119.300 0.016 0.000 2.125 236 C HA 0.167 4.627 4.460 0.000 0.000 0.355 236 C C 1.964 176.949 174.990 -0.008 0.000 1.047 236 C CA -0.727 58.309 59.018 0.030 0.000 1.501 236 C CB 0.466 28.289 27.740 0.140 0.000 1.783 236 C HN 0.477 nan 8.230 nan 0.000 0.455 237 K N 1.345 121.726 120.400 -0.033 0.000 2.211 237 K HA -0.204 4.116 4.320 0.000 0.000 0.204 237 K C 2.000 178.534 176.600 -0.111 0.000 1.047 237 K CA 1.435 57.682 56.287 -0.068 0.000 0.935 237 K CB -0.203 32.263 32.500 -0.057 0.000 0.728 237 K HN 0.879 nan 8.250 nan 0.000 0.452 238 H N -0.908 118.023 119.070 -0.231 0.000 2.270 238 H HA -0.166 4.390 4.556 0.000 0.000 0.299 238 H C 1.490 176.669 175.328 -0.248 0.000 1.077 238 H CA 2.074 57.934 56.048 -0.313 0.000 1.294 238 H CB -0.165 29.312 29.762 -0.474 0.000 1.371 238 H HN 0.333 nan 8.280 nan 0.000 0.491 239 Y N 0.099 120.225 120.300 -0.290 0.000 2.509 239 Y HA -0.130 4.420 4.550 0.000 0.000 0.293 239 Y C 2.775 178.552 175.900 -0.206 0.000 1.133 239 Y CA 0.308 58.211 58.100 -0.328 0.000 1.283 239 Y CB 0.272 38.616 38.460 -0.192 0.000 1.001 239 Y HN 0.068 nan 8.280 nan 0.000 0.555 240 V N 0.128 120.027 119.914 -0.025 0.000 2.270 240 V HA -0.270 3.850 4.120 0.000 0.000 0.245 240 V C 1.931 177.995 176.094 -0.051 0.000 1.043 240 V CA 1.941 64.224 62.300 -0.030 0.000 1.014 240 V CB -0.548 31.263 31.823 -0.021 0.000 0.645 240 V HN 0.389 nan 8.190 nan 0.000 0.447 241 E N -0.120 119.956 120.200 -0.207 0.000 2.085 241 E HA -0.275 4.075 4.350 0.000 0.000 0.194 241 E C 2.128 178.665 176.600 -0.105 0.000 0.994 241 E CA 1.543 57.772 56.400 -0.286 0.000 0.801 241 E CB -0.257 29.140 29.700 -0.505 0.000 0.743 241 E HN 0.395 nan 8.360 nan 0.000 0.453 242 L N 0.891 122.026 121.223 -0.147 0.000 1.976 242 L HA -0.196 4.144 4.340 0.000 0.000 0.209 242 L C 2.181 179.021 176.870 -0.049 0.000 1.071 242 L CA 1.553 56.329 54.840 -0.107 0.000 0.746 242 L CB -0.451 41.523 42.059 -0.142 0.000 0.890 242 L HN 0.112 nan 8.230 nan 0.000 0.432 243 L N -1.692 119.512 121.223 -0.032 0.000 1.990 243 L HA -0.294 4.046 4.340 0.000 0.000 0.213 243 L C 2.467 179.335 176.870 -0.004 0.000 1.072 243 L CA 1.520 56.349 54.840 -0.019 0.000 0.755 243 L CB -0.845 41.197 42.059 -0.028 0.000 0.889 243 L HN 0.130 nan 8.230 nan 0.000 0.432 244 V N -0.210 119.721 119.914 0.028 0.000 2.282 244 V HA -0.336 3.784 4.120 0.000 0.000 0.249 244 V C 2.433 178.534 176.094 0.012 0.000 1.057 244 V CA 2.136 64.474 62.300 0.063 0.000 1.032 244 V CB -0.457 31.499 31.823 0.220 0.000 0.645 244 V HN 0.477 nan 8.190 nan 0.000 0.447 245 E N -0.292 119.875 120.200 -0.056 0.000 2.110 245 E HA -0.174 4.176 4.350 0.000 0.000 0.193 245 E C 1.519 178.032 176.600 -0.144 0.000 0.988 245 E CA 0.937 57.178 56.400 -0.265 0.000 0.804 245 E CB -0.066 29.422 29.700 -0.354 0.000 0.745 245 E HN 0.548 nan 8.360 nan 0.000 0.458 246 K N -0.564 119.798 120.400 -0.065 0.000 2.675 246 K HA 0.216 4.536 4.320 0.000 0.000 0.213 246 K C 0.335 176.939 176.600 0.008 0.000 1.074 246 K CA 0.438 56.711 56.287 -0.023 0.000 1.172 246 K CB 1.266 33.760 32.500 -0.009 0.000 0.927 246 K HN 0.224 nan 8.250 nan 0.000 0.471 247 G N 0.724 109.529 108.800 0.008 0.000 2.205 247 G HA2 -0.211 3.749 3.960 0.000 0.000 0.180 247 G HA3 -0.211 3.749 3.960 0.000 0.000 0.180 247 G C 0.247 175.160 174.900 0.021 0.000 1.004 247 G CA -0.276 44.839 45.100 0.024 0.000 0.670 247 G HN 0.439 nan 8.290 nan 0.000 0.496 248 A N 0.378 123.203 122.820 0.009 0.000 2.565 248 A HA 0.430 4.750 4.320 0.000 0.000 0.237 248 A C 0.362 177.944 177.584 -0.004 0.000 1.053 248 A CA 1.067 53.102 52.037 -0.004 0.000 0.755 248 A CB 0.247 19.239 19.000 -0.013 0.000 0.980 248 A HN 0.563 nan 8.150 nan 0.000 0.506 249 D N 2.104 122.499 120.400 -0.008 0.000 2.365 249 D HA 0.246 4.887 4.640 0.000 0.000 0.237 249 D C 1.083 177.349 176.300 -0.057 0.000 1.190 249 D CA 0.054 54.054 54.000 0.001 0.000 0.867 249 D CB 0.717 41.537 40.800 0.033 0.000 1.050 249 D HN 0.413 nan 8.370 nan 0.000 0.491 250 V N 2.284 122.127 119.914 -0.118 0.000 3.541 250 V HA 0.040 4.160 4.120 0.000 0.000 0.272 250 V C 0.482 176.282 176.094 -0.491 0.000 1.215 250 V CA 0.889 63.019 62.300 -0.284 0.000 1.176 250 V CB -0.828 30.797 31.823 -0.329 0.000 0.854 250 V HN 0.562 nan 8.190 nan 0.000 0.496 251 H N 0.194 119.260 119.070 -0.007 0.000 2.750 251 H HA 0.601 5.157 4.556 0.000 0.000 0.252 251 H C 0.918 176.262 175.328 0.028 0.000 1.176 251 H CA 0.160 56.214 56.048 0.010 0.000 0.987 251 H CB 0.772 30.540 29.762 0.010 0.000 1.810 251 H HN 0.561 nan 8.280 nan 0.000 0.630 252 A N 1.447 124.324 122.820 0.095 0.000 2.450 252 A HA 0.204 4.524 4.320 0.000 0.000 0.255 252 A C 0.353 178.078 177.584 0.235 0.000 1.096 252 A CA -0.034 52.085 52.037 0.136 0.000 0.778 252 A CB 0.315 19.386 19.000 0.119 0.000 1.031 252 A HN 0.356 nan 8.150 nan 0.000 0.494 253 Q N 1.645 121.554 119.800 0.181 0.000 2.466 253 Q HA 0.448 4.789 4.340 0.000 0.000 0.242 253 Q C -0.124 175.897 176.000 0.034 0.000 1.046 253 Q CA -0.403 55.480 55.803 0.133 0.000 0.841 253 Q CB 1.509 30.286 28.738 0.064 0.000 1.193 253 Q HN 0.848 nan 8.270 nan 0.000 0.508 254 A N 4.132 126.912 122.820 -0.066 0.000 2.491 254 A HA 0.212 4.532 4.320 0.000 0.000 0.261 254 A C -0.154 177.336 177.584 -0.157 0.000 1.101 254 A CA 0.017 51.870 52.037 -0.307 0.000 0.772 254 A CB 0.200 18.796 19.000 -0.675 0.000 1.043 254 A HN 0.629 nan 8.150 nan 0.000 0.501 255 R N 2.594 123.031 120.500 -0.105 0.000 2.562 255 R HA 0.506 4.846 4.340 0.000 0.000 0.298 255 R C 0.690 176.884 176.300 -0.177 0.000 0.961 255 R CA -0.272 55.770 56.100 -0.097 0.000 0.881 255 R CB 1.824 32.057 30.300 -0.111 0.000 1.159 255 R HN 0.782 nan 8.270 nan 0.000 0.450 256 G N 0.812 109.409 108.800 -0.339 0.000 2.631 256 G HA2 0.103 4.063 3.960 0.000 0.000 0.271 256 G HA3 0.103 4.063 3.960 0.000 0.000 0.271 256 G C -0.125 174.395 174.900 -0.633 0.000 1.302 256 G CA -0.294 44.247 45.100 -0.930 0.000 1.002 256 G HN 0.558 nan 8.290 nan 0.000 0.519 257 R N -0.703 119.340 120.500 -0.761 0.000 2.584 257 R HA 0.351 4.691 4.340 0.000 0.000 0.218 257 R C -1.558 173.938 176.300 -1.339 0.000 1.396 257 R CA -0.327 55.244 56.100 -0.881 0.000 1.436 257 R CB -0.152 29.572 30.300 -0.960 0.000 1.468 257 R HN 0.372 nan 8.270 nan 0.000 0.776 268 F N 5.029 125.089 119.950 0.182 0.000 2.487 268 F HA 0.299 4.827 4.527 0.000 0.000 0.364 268 F C -0.551 175.488 175.800 0.399 0.000 1.126 268 F CA -0.889 57.255 58.000 0.240 0.000 1.135 268 F CB -0.214 38.962 39.000 0.293 0.000 1.127 268 F HN 0.585 nan 8.300 nan 0.000 0.559 269 Y N 8.555 128.654 120.300 -0.335 0.000 2.365 269 Y HA 0.305 4.855 4.550 0.000 0.000 0.340 269 Y C -0.362 175.195 175.900 -0.572 0.000 1.016 269 Y CA -0.703 57.148 58.100 -0.414 0.000 1.196 269 Y CB 0.314 38.564 38.460 -0.349 0.000 1.167 269 Y HN 0.562 nan 8.280 nan 0.000 0.509 270 F N 3.016 122.318 119.950 -1.079 0.000 2.791 270 F HA 0.518 5.045 4.527 0.000 0.000 0.316 270 F C 0.904 176.278 175.800 -0.711 0.000 1.134 270 F CA -0.522 56.955 58.000 -0.872 0.000 1.222 270 F CB 0.398 38.993 39.000 -0.675 0.000 1.034 270 F HN 0.648 nan 8.300 nan 0.000 0.516 271 G N 0.508 108.498 108.800 -1.349 0.000 2.143 271 G HA2 -0.321 3.639 3.960 0.000 0.000 0.249 271 G HA3 -0.321 3.639 3.960 0.000 0.000 0.249 271 G C 0.410 175.127 174.900 -0.305 0.000 0.981 271 G CA 0.549 45.280 45.100 -0.615 0.000 0.665 271 G HN 0.522 nan 8.290 nan 0.000 0.528 272 E N -2.253 117.615 120.200 -0.553 0.000 4.724 272 E HA -0.295 4.055 4.350 0.000 0.000 0.169 272 E C 1.114 177.836 176.600 0.203 0.000 1.223 272 E CA 1.749 58.006 56.400 -0.238 0.000 2.386 272 E CB -1.250 28.406 29.700 -0.073 0.000 1.790 272 E HN 0.662 nan 8.360 nan 0.000 0.449 273 L N 1.824 123.155 121.223 0.180 0.000 2.464 273 L HA 0.116 4.456 4.340 0.000 0.000 0.264 273 L C -1.501 175.492 176.870 0.204 0.000 1.199 273 L CA -1.127 53.835 54.840 0.203 0.000 0.818 273 L CB -0.112 42.036 42.059 0.149 0.000 1.102 273 L HN 0.005 nan 8.230 nan 0.000 0.473 274 P HA -0.114 nan 4.420 nan 0.000 0.220 274 P C 1.483 178.767 177.300 -0.028 0.000 1.152 274 P CA 0.479 63.535 63.100 -0.075 0.000 0.812 274 P CB 0.211 31.773 31.700 -0.231 0.000 0.792 275 L N -0.565 120.650 121.223 -0.013 0.000 2.131 275 L HA -0.073 4.267 4.340 0.000 0.000 0.210 275 L C 2.036 178.932 176.870 0.044 0.000 1.092 275 L CA 1.938 56.782 54.840 0.008 0.000 0.759 275 L CB -1.224 40.843 42.059 0.013 0.000 0.903 275 L HN -0.159 nan 8.230 nan 0.000 0.435 276 S N -0.578 115.171 115.700 0.081 0.000 2.357 276 S HA -0.104 4.366 4.470 0.000 0.000 0.221 276 S C 1.779 176.454 174.600 0.124 0.000 1.031 276 S CA 1.162 59.424 58.200 0.104 0.000 0.982 276 S CB -0.548 62.712 63.200 0.101 0.000 0.853 276 S HN 0.428 nan 8.310 nan 0.000 0.458 277 L N 2.196 123.509 121.223 0.150 0.000 2.051 277 L HA -0.175 4.165 4.340 0.000 0.000 0.214 277 L C 2.313 179.137 176.870 -0.078 0.000 1.076 277 L CA 2.099 56.877 54.840 -0.102 0.000 0.758 277 L CB -1.010 40.849 42.059 -0.334 0.000 0.890 277 L HN 0.282 nan 8.230 nan 0.000 0.433 278 A N -1.136 121.660 122.820 -0.039 0.000 1.897 278 A HA 0.024 4.344 4.320 0.000 0.000 0.215 278 A C 2.400 179.977 177.584 -0.013 0.000 1.181 278 A CA 1.598 53.612 52.037 -0.038 0.000 0.620 278 A CB -1.013 17.971 19.000 -0.028 0.000 0.821 278 A HN 0.561 nan 8.150 nan 0.000 0.443 279 A N -1.131 121.709 122.820 0.034 0.000 1.897 279 A HA -0.117 4.203 4.320 0.000 0.000 0.215 279 A C 2.205 179.911 177.584 0.205 0.000 1.181 279 A CA 1.513 53.602 52.037 0.087 0.000 0.620 279 A CB -1.197 17.855 19.000 0.086 0.000 0.821 279 A HN 0.565 nan 8.150 nan 0.000 0.443 280 C N -0.071 119.352 119.300 0.205 0.000 2.419 280 C HA -0.023 4.438 4.460 0.000 0.000 0.283 280 C C 2.538 177.720 174.990 0.321 0.000 1.373 280 C CA 1.533 60.748 59.018 0.330 0.000 1.781 280 C CB -1.306 26.590 27.740 0.260 0.000 1.886 280 C HN 0.764 nan 8.230 nan 0.000 0.520 281 T N -2.607 112.003 114.554 0.094 0.000 3.145 281 T HA 0.129 4.479 4.350 0.000 0.000 0.255 281 T C 0.428 174.951 174.700 -0.295 0.000 1.039 281 T CA 0.137 62.201 62.100 -0.061 0.000 0.928 281 T CB -0.808 68.028 68.868 -0.053 0.000 1.029 281 T HN 0.670 nan 8.240 nan 0.000 0.554 282 N N 1.604 120.051 118.700 -0.423 0.000 2.696 282 N HA -0.176 4.564 4.740 0.000 0.000 0.256 282 N C -0.924 174.391 175.510 -0.325 0.000 1.031 282 N CA 0.175 52.851 53.050 -0.622 0.000 0.730 282 N CB -0.580 37.093 38.487 -1.357 0.000 0.894 282 N HN 0.690 nan 8.380 nan 0.000 0.544 283 Q N -0.106 119.578 119.800 -0.194 0.000 2.788 283 Q HA 0.206 4.546 4.340 0.000 0.000 0.261 283 Q C -1.792 174.117 176.000 -0.153 0.000 1.029 283 Q CA -1.613 54.100 55.803 -0.150 0.000 0.848 283 Q CB 1.429 30.110 28.738 -0.094 0.000 1.185 283 Q HN 0.357 nan 8.270 nan 0.000 0.482 284 P HA -0.190 nan 4.420 nan 0.000 0.220 284 P C 0.726 177.842 177.300 -0.306 0.000 1.148 284 P CA 1.312 64.213 63.100 -0.331 0.000 0.803 284 P CB 0.318 31.792 31.700 -0.376 0.000 0.782 285 H N -0.582 118.462 119.070 -0.043 0.000 2.395 285 H HA 0.095 4.651 4.556 0.000 0.000 0.299 285 H C 2.216 177.596 175.328 0.087 0.000 1.070 285 H CA 0.731 56.816 56.048 0.061 0.000 1.356 285 H CB -0.596 29.195 29.762 0.048 0.000 1.401 285 H HN 0.185 nan 8.280 nan 0.000 0.524 286 I N -0.028 120.623 120.570 0.135 0.000 2.353 286 I HA -0.171 3.999 4.170 0.000 0.000 0.248 286 I C 2.336 178.516 176.117 0.106 0.000 1.119 286 I CA 0.429 61.802 61.300 0.122 0.000 1.417 286 I CB -0.060 37.969 38.000 0.048 0.000 1.078 286 I HN 0.001 nan 8.210 nan 0.000 0.421 287 V N 0.655 120.576 119.914 0.012 0.000 2.332 287 V HA -0.310 3.811 4.120 0.000 0.000 0.248 287 V C 2.518 178.639 176.094 0.044 0.000 1.055 287 V CA 1.875 64.161 62.300 -0.023 0.000 1.038 287 V CB -0.863 30.888 31.823 -0.119 0.000 0.651 287 V HN 0.417 nan 8.190 nan 0.000 0.450 288 H N -1.687 117.441 119.070 0.097 0.000 2.326 288 H HA -0.149 4.408 4.556 0.000 0.000 0.301 288 H C 2.101 177.494 175.328 0.107 0.000 1.081 288 H CA 1.993 58.100 56.048 0.099 0.000 1.334 288 H CB -0.524 29.320 29.762 0.136 0.000 1.385 288 H HN 0.548 nan 8.280 nan 0.000 0.504 289 Y N 1.316 121.719 120.300 0.171 0.000 2.145 289 Y HA -0.168 4.382 4.550 0.001 0.000 0.286 289 Y C 2.430 178.371 175.900 0.068 0.000 1.145 289 Y CA 1.166 59.327 58.100 0.100 0.000 1.148 289 Y CB -0.614 37.891 38.460 0.076 0.000 0.981 289 Y HN 0.033 nan 8.280 nan 0.000 0.507 290 L N -0.497 120.746 121.223 0.035 0.000 2.265 290 L HA -0.173 4.167 4.340 0.000 0.000 0.215 290 L C 2.138 178.954 176.870 -0.090 0.000 1.117 290 L CA 1.823 56.623 54.840 -0.066 0.000 0.782 290 L CB -0.626 41.431 42.059 -0.003 0.000 0.914 290 L HN 0.412 nan 8.230 nan 0.000 0.441 291 T N -5.638 108.896 114.554 -0.032 0.000 2.990 291 T HA 0.090 4.440 4.350 0.000 0.000 0.250 291 T C 1.255 175.935 174.700 -0.034 0.000 1.041 291 T CA -0.070 62.027 62.100 -0.004 0.000 1.010 291 T CB 0.216 69.116 68.868 0.053 0.000 1.003 291 T HN 0.280 nan 8.240 nan 0.000 0.499 292 E N 1.602 121.765 120.200 -0.061 0.000 2.526 292 E HA 0.191 4.541 4.350 0.000 0.000 0.208 292 E C -0.072 176.447 176.600 -0.135 0.000 0.997 292 E CA -0.454 55.904 56.400 -0.070 0.000 0.961 292 E CB 0.228 29.913 29.700 -0.025 0.000 1.030 292 E HN 0.765 nan 8.360 nan 0.000 0.483 293 N N -0.733 117.792 118.700 -0.291 0.000 2.467 293 N HA 0.099 4.839 4.740 0.000 0.000 0.262 293 N C 1.006 176.402 175.510 -0.191 0.000 1.234 293 N CA -0.021 52.820 53.050 -0.348 0.000 0.952 293 N CB 1.056 39.035 38.487 -0.846 0.000 1.158 293 N HN -0.058 nan 8.380 nan 0.000 0.463 294 G N -1.137 107.553 108.800 -0.183 0.000 3.042 294 G HA2 -0.067 3.894 3.960 0.000 0.000 0.212 294 G HA3 -0.067 3.894 3.960 0.000 0.000 0.212 294 G C 0.691 175.423 174.900 -0.281 0.000 1.166 294 G CA 0.073 45.036 45.100 -0.228 0.000 0.767 294 G HN 0.667 nan 8.290 nan 0.000 0.546 295 H N -0.181 118.858 119.070 -0.052 0.000 2.337 295 H HA 0.230 4.787 4.556 0.000 0.000 0.311 295 H C 0.313 175.624 175.328 -0.029 0.000 1.054 295 H CA 0.772 56.807 56.048 -0.022 0.000 1.385 295 H CB 0.617 30.384 29.762 0.008 0.000 1.437 295 H HN 0.210 nan 8.280 nan 0.000 0.553 296 K N 0.747 121.188 120.400 0.068 0.000 2.589 296 K HA 0.190 4.510 4.320 0.000 0.000 0.253 296 K C -1.425 175.150 176.600 -0.041 0.000 0.974 296 K CA -0.205 56.094 56.287 0.020 0.000 0.835 296 K CB 2.026 34.549 32.500 0.037 0.000 1.272 296 K HN 0.057 nan 8.250 nan 0.000 0.444 297 Q N 1.538 121.325 119.800 -0.021 0.000 2.266 297 Q HA 0.626 4.967 4.340 0.000 0.000 0.261 297 Q C -0.818 175.176 176.000 -0.010 0.000 0.985 297 Q CA -1.006 54.777 55.803 -0.034 0.000 0.873 297 Q CB 2.074 30.814 28.738 0.004 0.000 1.306 297 Q HN 0.646 nan 8.270 nan 0.000 0.447 298 A N 1.850 124.635 122.820 -0.060 0.000 2.320 298 A HA 0.149 4.469 4.320 0.000 0.000 0.287 298 A C -0.512 177.165 177.584 0.154 0.000 1.181 298 A CA -0.471 51.511 52.037 -0.091 0.000 0.831 298 A CB 0.320 19.214 19.000 -0.176 0.000 1.102 298 A HN 0.651 nan 8.150 nan 0.000 0.513 299 D N 2.164 122.770 120.400 0.343 0.000 2.401 299 D HA 0.141 4.781 4.640 0.000 0.000 0.254 299 D C 0.893 177.316 176.300 0.204 0.000 1.192 299 D CA -0.117 54.028 54.000 0.241 0.000 0.885 299 D CB 0.678 41.520 40.800 0.071 0.000 1.147 299 D HN 0.309 nan 8.370 nan 0.000 0.478 300 L N 4.216 125.564 121.223 0.207 0.000 2.201 300 L HA -0.066 4.274 4.340 0.000 0.000 0.212 300 L C 2.321 179.247 176.870 0.093 0.000 1.105 300 L CA 1.236 56.165 54.840 0.148 0.000 0.775 300 L CB -0.376 41.785 42.059 0.169 0.000 0.913 300 L HN 0.384 nan 8.230 nan 0.000 0.440 301 R N -1.089 119.439 120.500 0.046 0.000 2.276 301 R HA 0.030 4.370 4.340 0.000 0.000 0.203 301 R C 0.614 176.905 176.300 -0.016 0.000 1.017 301 R CA -0.148 55.942 56.100 -0.017 0.000 1.010 301 R CB -0.127 30.092 30.300 -0.135 0.000 0.900 301 R HN 0.126 nan 8.270 nan 0.000 0.469 302 R N 2.079 122.582 120.500 0.004 0.000 2.623 302 R HA 0.049 4.390 4.340 0.000 0.000 0.271 302 R C -0.220 176.096 176.300 0.027 0.000 1.043 302 R CA 0.693 56.787 56.100 -0.010 0.000 1.083 302 R CB 0.555 30.863 30.300 0.014 0.000 0.974 302 R HN 0.193 nan 8.270 nan 0.000 0.436 303 Q N 0.910 120.713 119.800 0.004 0.000 2.345 303 Q HA 0.173 4.513 4.340 0.000 0.000 0.268 303 Q C -0.131 175.879 176.000 0.016 0.000 1.054 303 Q CA -0.778 55.033 55.803 0.015 0.000 0.835 303 Q CB 2.033 30.765 28.738 -0.010 0.000 1.339 303 Q HN 0.589 nan 8.270 nan 0.000 0.447 304 D N -0.250 120.168 120.400 0.029 0.000 2.469 304 D HA -0.012 4.628 4.640 0.000 0.000 0.278 304 D C 0.780 177.091 176.300 0.018 0.000 1.231 304 D CA -0.015 54.008 54.000 0.037 0.000 1.075 304 D CB 0.331 41.169 40.800 0.063 0.000 1.121 304 D HN 0.495 nan 8.370 nan 0.000 0.571 305 S N -1.321 114.393 115.700 0.024 0.000 2.555 305 S HA -0.031 4.439 4.470 0.000 0.000 0.230 305 S C 1.504 176.095 174.600 -0.015 0.000 0.978 305 S CA 0.201 58.400 58.200 -0.000 0.000 0.934 305 S CB -0.251 62.945 63.200 -0.006 0.000 0.766 305 S HN 0.450 nan 8.310 nan 0.000 0.533 306 R N 0.172 120.668 120.500 -0.006 0.000 2.362 306 R HA 0.348 4.688 4.340 0.000 0.000 0.227 306 R C 1.410 177.665 176.300 -0.076 0.000 0.905 306 R CA 0.534 56.606 56.100 -0.047 0.000 1.067 306 R CB 0.154 30.414 30.300 -0.066 0.000 1.078 306 R HN 0.513 nan 8.270 nan 0.000 0.516 307 G N 0.900 109.662 108.800 -0.063 0.000 2.143 307 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 307 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 307 G C -0.597 174.200 174.900 -0.172 0.000 0.991 307 G CA -0.209 44.833 45.100 -0.097 0.000 0.689 307 G HN 0.243 nan 8.290 nan 0.000 0.522 308 N N 1.692 120.324 118.700 -0.114 0.000 2.408 308 N HA 0.460 5.200 4.740 0.000 0.000 0.257 308 N C 0.990 176.546 175.510 0.077 0.000 1.064 308 N CA 0.617 53.606 53.050 -0.101 0.000 0.952 308 N CB 1.198 39.746 38.487 0.101 0.000 1.093 308 N HN 0.587 nan 8.380 nan 0.000 0.490 309 T N -1.870 112.809 114.554 0.209 0.000 2.701 309 T HA 0.015 4.365 4.350 0.000 0.000 0.303 309 T C 1.553 176.355 174.700 0.169 0.000 1.030 309 T CA -0.604 61.612 62.100 0.194 0.000 1.010 309 T CB 0.508 69.500 68.868 0.206 0.000 1.007 309 T HN 0.144 nan 8.240 nan 0.000 0.532 310 V N 1.019 120.992 119.914 0.099 0.000 2.469 310 V HA -0.117 4.004 4.120 0.000 0.000 0.251 310 V C 2.346 178.479 176.094 0.064 0.000 1.064 310 V CA 1.792 64.135 62.300 0.071 0.000 1.066 310 V CB -1.045 30.804 31.823 0.043 0.000 0.667 310 V HN 0.799 nan 8.190 nan 0.000 0.461 311 L N -0.844 120.388 121.223 0.014 0.000 2.027 311 L HA -0.149 4.191 4.340 0.000 0.000 0.206 311 L C 2.657 179.587 176.870 0.099 0.000 1.074 311 L CA 1.924 56.747 54.840 -0.027 0.000 0.745 311 L CB -1.089 40.840 42.059 -0.217 0.000 0.898 311 L HN 0.415 nan 8.230 nan 0.000 0.433 312 H N -0.123 119.020 119.070 0.121 0.000 2.387 312 H HA -0.100 4.457 4.556 0.000 0.000 0.299 312 H C 2.253 177.670 175.328 0.149 0.000 1.090 312 H CA 1.485 57.616 56.048 0.138 0.000 1.332 312 H CB 0.116 29.950 29.762 0.120 0.000 1.386 312 H HN 0.374 nan 8.280 nan 0.000 0.516 313 A N 0.780 123.742 122.820 0.236 0.000 2.014 313 A HA -0.037 4.283 4.320 0.000 0.000 0.218 313 A C 2.597 180.255 177.584 0.123 0.000 1.163 313 A CA 0.568 52.685 52.037 0.132 0.000 0.652 313 A CB -0.546 18.460 19.000 0.009 0.000 0.808 313 A HN 0.241 nan 8.150 nan 0.000 0.449 314 L N -0.724 120.582 121.223 0.139 0.000 2.179 314 L HA -0.085 4.255 4.340 0.000 0.000 0.208 314 L C 2.374 179.303 176.870 0.098 0.000 1.096 314 L CA 0.544 55.458 54.840 0.123 0.000 0.779 314 L CB -0.285 41.863 42.059 0.148 0.000 0.922 314 L HN 0.220 nan 8.230 nan 0.000 0.443 315 V N -0.008 119.983 119.914 0.128 0.000 2.427 315 V HA -0.247 3.873 4.120 0.000 0.000 0.248 315 V C 2.738 178.899 176.094 0.112 0.000 1.051 315 V CA 1.648 64.009 62.300 0.101 0.000 1.048 315 V CB -0.832 31.058 31.823 0.113 0.000 0.666 315 V HN 0.457 nan 8.190 nan 0.000 0.456 316 A N 1.304 124.221 122.820 0.161 0.000 1.865 316 A HA -0.206 4.114 4.320 0.000 0.000 0.217 316 A C 2.072 179.754 177.584 0.163 0.000 1.191 316 A CA 2.267 54.416 52.037 0.186 0.000 0.623 316 A CB -0.623 18.572 19.000 0.325 0.000 0.826 316 A HN 0.717 nan 8.150 nan 0.000 0.444 317 I N -2.168 118.501 120.570 0.165 0.000 3.291 317 I HA 0.336 4.506 4.170 0.000 0.000 0.279 317 I C 1.155 177.347 176.117 0.125 0.000 1.294 317 I CA 0.232 61.661 61.300 0.216 0.000 1.428 317 I CB -0.560 37.638 38.000 0.329 0.000 1.070 317 I HN 0.164 nan 8.210 nan 0.000 0.478 318 A N 2.873 125.724 122.820 0.051 0.000 2.496 318 A HA 0.229 4.549 4.320 0.000 0.000 0.278 318 A C 0.022 177.616 177.584 0.017 0.000 1.137 318 A CA 0.006 52.033 52.037 -0.016 0.000 0.805 318 A CB -1.008 17.970 19.000 -0.036 0.000 1.077 318 A HN 0.647 nan 8.150 nan 0.000 0.513 319 D N 1.171 121.581 120.400 0.017 0.000 2.432 319 D HA 0.140 4.780 4.640 0.000 0.000 0.258 319 D C -0.049 176.249 176.300 -0.004 0.000 1.146 319 D CA -0.820 53.192 54.000 0.021 0.000 1.015 319 D CB 0.358 41.181 40.800 0.038 0.000 1.107 319 D HN 0.338 nan 8.370 nan 0.000 0.529 320 N N -1.471 117.229 118.700 -0.001 0.000 2.320 320 N HA 0.134 4.874 4.740 0.000 0.000 0.237 320 N C -0.581 174.925 175.510 -0.007 0.000 1.129 320 N CA -0.323 52.722 53.050 -0.009 0.000 0.854 320 N CB 0.434 38.919 38.487 -0.004 0.000 1.083 320 N HN 0.536 nan 8.380 nan 0.000 0.504 321 T N -2.721 111.831 114.554 -0.003 0.000 2.882 321 T HA 0.268 4.618 4.350 0.000 0.000 0.287 321 T C 1.492 176.192 174.700 0.001 0.000 1.014 321 T CA -0.678 61.425 62.100 0.005 0.000 1.049 321 T CB 1.713 70.592 68.868 0.018 0.000 1.001 321 T HN -0.050 nan 8.240 nan 0.000 0.525 322 R N 0.891 121.396 120.500 0.009 0.000 2.082 322 R HA -0.102 4.238 4.340 0.000 0.000 0.234 322 R C 2.251 178.561 176.300 0.017 0.000 1.136 322 R CA 1.788 57.893 56.100 0.009 0.000 0.935 322 R CB -0.874 29.436 30.300 0.016 0.000 0.842 322 R HN 0.773 nan 8.270 nan 0.000 0.430 323 E N 0.880 121.106 120.200 0.044 0.000 2.204 323 E HA -0.135 4.215 4.350 0.000 0.000 0.195 323 E C 1.656 178.344 176.600 0.146 0.000 0.990 323 E CA 0.876 57.330 56.400 0.089 0.000 0.821 323 E CB -0.244 29.512 29.700 0.095 0.000 0.750 323 E HN 0.259 nan 8.360 nan 0.000 0.477 324 N N -0.641 118.102 118.700 0.072 0.000 2.148 324 N HA -0.144 4.596 4.740 0.000 0.000 0.186 324 N C 1.926 177.246 175.510 -0.317 0.000 1.031 324 N CA 2.017 55.034 53.050 -0.055 0.000 0.848 324 N CB -0.410 38.072 38.487 -0.008 0.000 1.005 324 N HN 0.289 nan 8.380 nan 0.000 0.427 325 T N -0.378 114.071 114.554 -0.175 0.000 2.915 325 T HA -0.083 4.267 4.350 0.000 0.000 0.269 325 T C 1.904 176.481 174.700 -0.204 0.000 1.071 325 T CA 1.293 63.274 62.100 -0.199 0.000 1.132 325 T CB -0.198 68.605 68.868 -0.108 0.000 0.878 325 T HN 0.246 nan 8.240 nan 0.000 0.479 326 K N -0.110 120.223 120.400 -0.111 0.000 2.057 326 K HA -0.047 4.274 4.320 0.000 0.000 0.206 326 K C 2.063 178.653 176.600 -0.018 0.000 1.050 326 K CA 1.656 57.913 56.287 -0.050 0.000 0.935 326 K CB -0.353 32.159 32.500 0.020 0.000 0.715 326 K HN 0.663 nan 8.250 nan 0.000 0.439 327 F N -1.066 118.865 119.950 -0.032 0.000 2.335 327 F HA 0.027 4.554 4.527 0.000 0.000 0.296 327 F C 1.532 177.316 175.800 -0.027 0.000 1.091 327 F CA 0.058 58.040 58.000 -0.030 0.000 1.399 327 F CB -0.401 38.585 39.000 -0.023 0.000 1.067 327 F HN -0.279 nan 8.300 nan 0.000 0.520 328 V N 0.833 120.251 119.914 -0.828 0.000 2.407 328 V HA -0.258 3.862 4.120 0.000 0.000 0.248 328 V C 2.482 178.437 176.094 -0.232 0.000 1.055 328 V CA 2.451 64.418 62.300 -0.555 0.000 1.049 328 V CB -0.951 30.528 31.823 -0.573 0.000 0.662 328 V HN 0.534 nan 8.190 nan 0.000 0.455 329 T N -0.743 113.630 114.554 -0.302 0.000 2.674 329 T HA -0.230 4.120 4.350 0.000 0.000 0.265 329 T C 2.001 176.571 174.700 -0.217 0.000 1.039 329 T CA 1.919 63.744 62.100 -0.458 0.000 1.150 329 T CB -0.162 68.376 68.868 -0.550 0.000 0.864 329 T HN 0.414 nan 8.240 nan 0.000 0.427 330 K N -0.182 120.171 120.400 -0.079 0.000 2.148 330 K HA -0.025 4.295 4.320 0.000 0.000 0.204 330 K C 2.238 178.875 176.600 0.062 0.000 1.050 330 K CA 1.020 57.321 56.287 0.023 0.000 0.942 330 K CB -0.118 32.410 32.500 0.048 0.000 0.724 330 K HN 0.162 nan 8.250 nan 0.000 0.446 331 M N -0.333 119.315 119.600 0.080 0.000 2.160 331 M HA -0.091 4.389 4.480 0.000 0.000 0.264 331 M C 1.685 178.041 176.300 0.093 0.000 1.073 331 M CA 1.369 56.725 55.300 0.094 0.000 1.142 331 M CB -0.487 32.213 32.600 0.166 0.000 1.358 331 M HN 0.190 nan 8.290 nan 0.000 0.422 332 Y N 1.043 121.330 120.300 -0.021 0.000 2.081 332 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 332 Y C 1.829 177.747 175.900 0.030 0.000 1.163 332 Y CA 2.456 60.552 58.100 -0.007 0.000 1.135 332 Y CB -0.424 38.008 38.460 -0.046 0.000 0.970 332 Y HN 0.305 nan 8.280 nan 0.000 0.498 333 D N -0.189 120.377 120.400 0.277 0.000 2.219 333 D HA -0.154 4.486 4.640 0.000 0.000 0.205 333 D C 2.151 178.519 176.300 0.113 0.000 0.970 333 D CA 1.061 55.196 54.000 0.225 0.000 0.851 333 D CB -0.504 40.443 40.800 0.244 0.000 0.943 333 D HN 0.404 nan 8.370 nan 0.000 0.488 334 L N 0.329 121.602 121.223 0.084 0.000 1.994 334 L HA -0.125 4.215 4.340 0.000 0.000 0.208 334 L C 2.085 178.981 176.870 0.044 0.000 1.071 334 L CA 1.393 56.273 54.840 0.068 0.000 0.745 334 L CB -0.286 41.797 42.059 0.041 0.000 0.892 334 L HN -0.038 nan 8.230 nan 0.000 0.431 335 L N -1.287 119.937 121.223 0.002 0.000 2.291 335 L HA -0.158 4.182 4.340 0.000 0.000 0.214 335 L C 2.304 179.149 176.870 -0.042 0.000 1.120 335 L CA 0.610 55.435 54.840 -0.025 0.000 0.799 335 L CB -0.418 41.600 42.059 -0.068 0.000 0.925 335 L HN 0.311 nan 8.230 nan 0.000 0.446 336 L N -0.628 120.563 121.223 -0.054 0.000 2.102 336 L HA -0.103 4.237 4.340 0.000 0.000 0.202 336 L C 2.422 179.302 176.870 0.017 0.000 1.076 336 L CA 1.085 55.907 54.840 -0.030 0.000 0.761 336 L CB -0.108 41.950 42.059 -0.002 0.000 0.921 336 L HN 0.178 nan 8.230 nan 0.000 0.444 337 I N -0.250 120.340 120.570 0.034 0.000 2.264 337 I HA -0.310 3.860 4.170 0.000 0.000 0.248 337 I C 2.507 178.631 176.117 0.012 0.000 1.111 337 I CA 1.154 62.473 61.300 0.032 0.000 1.382 337 I CB -0.274 37.753 38.000 0.045 0.000 1.060 337 I HN 0.196 nan 8.210 nan 0.000 0.418 338 K N -0.167 120.240 120.400 0.012 0.000 2.057 338 K HA -0.137 4.183 4.320 0.000 0.000 0.206 338 K C 2.217 178.787 176.600 -0.051 0.000 1.050 338 K CA 1.283 57.561 56.287 -0.014 0.000 0.935 338 K CB -0.702 31.807 32.500 0.016 0.000 0.715 338 K HN 0.367 nan 8.250 nan 0.000 0.439 339 C N 0.832 120.133 119.300 0.003 0.000 2.446 339 C HA 0.037 4.497 4.460 0.000 0.000 0.279 339 C C 2.760 177.765 174.990 0.025 0.000 1.366 339 C CA 0.577 59.626 59.018 0.052 0.000 1.763 339 C CB -0.860 26.943 27.740 0.106 0.000 1.929 339 C HN 0.500 nan 8.230 nan 0.000 0.509 340 A N 0.363 123.188 122.820 0.007 0.000 1.898 340 A HA -0.149 4.171 4.320 0.000 0.000 0.216 340 A C 2.177 179.744 177.584 -0.029 0.000 1.181 340 A CA 1.492 53.533 52.037 0.007 0.000 0.620 340 A CB -0.349 18.662 19.000 0.018 0.000 0.819 340 A HN 0.705 nan 8.150 nan 0.000 0.442 341 K N -0.540 119.821 120.400 -0.065 0.000 2.007 341 K HA 0.088 4.408 4.320 0.000 0.000 0.206 341 K C 1.925 178.412 176.600 -0.187 0.000 1.047 341 K CA 1.196 57.423 56.287 -0.100 0.000 0.937 341 K CB -0.329 32.112 32.500 -0.098 0.000 0.718 341 K HN 0.376 nan 8.250 nan 0.000 0.438 342 L N -0.261 120.757 121.223 -0.342 0.000 2.023 342 L HA -0.046 4.295 4.340 0.000 0.000 0.205 342 L C 0.332 176.730 176.870 -0.787 0.000 1.073 342 L CA 0.952 55.343 54.840 -0.749 0.000 0.745 342 L CB 0.206 41.501 42.059 -1.274 0.000 0.900 342 L HN 0.067 nan 8.230 nan 0.000 0.435 343 F N -0.778 119.176 119.950 0.007 0.000 2.531 343 F HA 0.319 4.846 4.527 0.000 0.000 0.333 343 F C -1.762 174.042 175.800 0.006 0.000 1.292 343 F CA -2.369 55.634 58.000 0.006 0.000 1.184 343 F CB -0.031 38.973 39.000 0.006 0.000 1.426 343 F HN -0.126 nan 8.300 nan 0.000 0.559 344 P HA -0.060 nan 4.420 nan 0.000 0.233 344 P C 0.554 177.896 177.300 0.070 0.000 1.167 344 P CA 1.016 64.156 63.100 0.068 0.000 0.770 344 P CB 0.466 32.187 31.700 0.034 0.000 0.837 345 D N -0.385 120.065 120.400 0.085 0.000 2.317 345 D HA -0.031 4.609 4.640 0.000 0.000 0.211 345 D C 1.113 177.446 176.300 0.056 0.000 0.966 345 D CA 1.043 55.079 54.000 0.060 0.000 0.876 345 D CB -0.222 40.612 40.800 0.055 0.000 0.927 345 D HN 0.241 nan 8.370 nan 0.000 0.519 346 T N -0.729 113.872 114.554 0.079 0.000 2.859 346 T HA 0.270 4.620 4.350 0.000 0.000 0.281 346 T C -0.617 174.121 174.700 0.063 0.000 1.005 346 T CA -0.896 61.241 62.100 0.061 0.000 1.025 346 T CB 1.374 70.273 68.868 0.052 0.000 0.977 346 T HN -0.136 nan 8.240 nan 0.000 0.458 347 N N 4.927 123.654 118.700 0.045 0.000 2.546 347 N HA 0.260 5.000 4.740 0.000 0.000 0.238 347 N C 1.277 176.811 175.510 0.039 0.000 0.984 347 N CA -0.561 52.514 53.050 0.042 0.000 0.935 347 N CB 0.633 39.140 38.487 0.034 0.000 1.122 347 N HN 0.662 nan 8.380 nan 0.000 0.510 348 L N 2.896 124.141 121.223 0.038 0.000 2.187 348 L HA -0.127 4.213 4.340 0.000 0.000 0.213 348 L C 1.544 178.424 176.870 0.017 0.000 1.100 348 L CA 1.471 56.326 54.840 0.025 0.000 0.765 348 L CB -0.003 42.058 42.059 0.004 0.000 0.904 348 L HN 0.701 nan 8.230 nan 0.000 0.437 349 E N -0.554 119.658 120.200 0.020 0.000 2.285 349 E HA -0.109 4.241 4.350 0.000 0.000 0.194 349 E C 1.994 178.624 176.600 0.050 0.000 0.997 349 E CA 0.759 57.181 56.400 0.037 0.000 0.845 349 E CB 0.044 29.784 29.700 0.067 0.000 0.782 349 E HN 0.523 nan 8.360 nan 0.000 0.491 350 A N 1.067 123.916 122.820 0.048 0.000 2.119 350 A HA 0.038 4.359 4.320 0.000 0.000 0.216 350 A C 1.150 178.771 177.584 0.062 0.000 1.152 350 A CA 0.077 52.144 52.037 0.049 0.000 0.708 350 A CB -0.168 18.854 19.000 0.036 0.000 0.805 350 A HN 0.083 nan 8.150 nan 0.000 0.460 351 L N 1.567 122.834 121.223 0.073 0.000 2.418 351 L HA 0.202 4.542 4.340 0.000 0.000 0.274 351 L C -0.325 176.641 176.870 0.160 0.000 1.135 351 L CA -0.152 54.742 54.840 0.089 0.000 0.870 351 L CB 0.577 42.685 42.059 0.081 0.000 1.154 351 L HN 0.282 nan 8.230 nan 0.000 0.462 352 L N 3.462 124.755 121.223 0.117 0.000 2.399 352 L HA 0.372 4.712 4.340 0.000 0.000 0.265 352 L C 0.381 177.271 176.870 0.034 0.000 1.089 352 L CA -0.827 54.090 54.840 0.129 0.000 0.802 352 L CB 1.157 43.260 42.059 0.074 0.000 1.180 352 L HN 0.671 nan 8.230 nan 0.000 0.454 353 N N 0.374 119.031 118.700 -0.071 0.000 2.495 353 N HA 0.085 4.825 4.740 0.000 0.000 0.294 353 N C 0.244 175.695 175.510 -0.098 0.000 1.276 353 N CA -0.445 52.471 53.050 -0.224 0.000 0.973 353 N CB 0.017 38.192 38.487 -0.519 0.000 1.143 353 N HN 0.526 nan 8.380 nan 0.000 0.589 354 N N -1.139 117.501 118.700 -0.100 0.000 2.223 354 N HA -0.113 4.627 4.740 0.000 0.000 0.185 354 N C -0.269 175.217 175.510 -0.040 0.000 1.016 354 N CA 0.973 53.987 53.050 -0.059 0.000 0.863 354 N CB -0.104 38.347 38.487 -0.059 0.000 0.983 354 N HN 0.535 nan 8.380 nan 0.000 0.429 355 D N -0.285 120.091 120.400 -0.040 0.000 2.352 355 D HA 0.083 4.723 4.640 0.000 0.000 0.232 355 D C 1.113 177.417 176.300 0.006 0.000 1.055 355 D CA 0.244 54.235 54.000 -0.015 0.000 0.891 355 D CB -0.373 40.421 40.800 -0.009 0.000 0.897 355 D HN 0.314 nan 8.370 nan 0.000 0.529 356 G N 0.419 109.223 108.800 0.006 0.000 2.187 356 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 356 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 356 G C 0.204 175.140 174.900 0.060 0.000 1.000 356 G CA 0.117 45.233 45.100 0.027 0.000 0.718 356 G HN 0.369 nan 8.290 nan 0.000 0.519 357 L N 1.137 122.413 121.223 0.088 0.000 2.357 357 L HA 0.597 4.937 4.340 0.000 0.000 0.273 357 L C 1.195 178.230 176.870 0.275 0.000 1.080 357 L CA -0.297 54.635 54.840 0.153 0.000 0.803 357 L CB 1.614 43.768 42.059 0.159 0.000 1.174 357 L HN 0.359 nan 8.230 nan 0.000 0.443 358 S N 1.389 117.211 115.700 0.204 0.000 2.672 358 S HA 0.414 4.884 4.470 0.000 0.000 0.276 358 S C -2.052 172.564 174.600 0.027 0.000 1.207 358 S CA -1.307 56.985 58.200 0.153 0.000 1.002 358 S CB 1.406 64.659 63.200 0.088 0.000 0.998 358 S HN 0.357 nan 8.310 nan 0.000 0.542 359 P HA -0.142 nan 4.420 nan 0.000 0.216 359 P C 1.665 178.980 177.300 0.024 0.000 1.157 359 P CA 0.727 63.703 63.100 -0.207 0.000 0.880 359 P CB -0.060 31.600 31.700 -0.066 0.000 0.791 360 L N -1.982 119.275 121.223 0.057 0.000 2.012 360 L HA -0.143 4.197 4.340 0.000 0.000 0.210 360 L C 2.302 179.311 176.870 0.231 0.000 1.073 360 L CA 2.087 56.996 54.840 0.115 0.000 0.748 360 L CB -1.048 41.028 42.059 0.027 0.000 0.891 360 L HN -0.117 nan 8.230 nan 0.000 0.431 361 M N -1.399 118.299 119.600 0.163 0.000 2.319 361 M HA -0.135 4.346 4.480 0.000 0.000 0.265 361 M C 2.065 178.435 176.300 0.117 0.000 1.068 361 M CA 1.547 56.938 55.300 0.151 0.000 1.118 361 M CB -0.367 32.301 32.600 0.114 0.000 1.395 361 M HN 0.440 nan 8.290 nan 0.000 0.435 362 M N -1.133 118.543 119.600 0.127 0.000 2.200 362 M HA -0.058 4.423 4.480 0.000 0.000 0.265 362 M C 1.929 178.281 176.300 0.088 0.000 1.066 362 M CA 1.674 57.043 55.300 0.115 0.000 1.127 362 M CB -0.159 32.547 32.600 0.178 0.000 1.379 362 M HN 0.210 nan 8.290 nan 0.000 0.420 363 A N 0.649 123.539 122.820 0.117 0.000 1.883 363 A HA -0.081 4.239 4.320 0.000 0.000 0.217 363 A C 2.317 179.903 177.584 0.003 0.000 1.186 363 A CA 2.024 54.128 52.037 0.112 0.000 0.624 363 A CB -1.217 17.911 19.000 0.214 0.000 0.822 363 A HN 0.665 nan 8.150 nan 0.000 0.444 364 A N -0.457 122.333 122.820 -0.050 0.000 1.898 364 A HA -0.144 4.177 4.320 0.000 0.000 0.216 364 A C 2.143 179.610 177.584 -0.195 0.000 1.181 364 A CA 1.963 53.773 52.037 -0.378 0.000 0.620 364 A CB -0.445 18.330 19.000 -0.376 0.000 0.819 364 A HN 0.550 nan 8.150 nan 0.000 0.442 365 K N -0.394 119.961 120.400 -0.074 0.000 2.057 365 K HA -0.129 4.191 4.320 0.000 0.000 0.207 365 K C 1.439 178.011 176.600 -0.046 0.000 1.049 365 K CA 1.800 58.059 56.287 -0.046 0.000 0.931 365 K CB -0.192 32.305 32.500 -0.005 0.000 0.714 365 K HN 0.596 nan 8.250 nan 0.000 0.440 366 T N -2.922 111.613 114.554 -0.032 0.000 3.223 366 T HA 0.257 4.607 4.350 0.000 0.000 0.259 366 T C 0.827 175.506 174.700 -0.034 0.000 1.015 366 T CA 0.108 62.195 62.100 -0.022 0.000 0.908 366 T CB 0.504 69.375 68.868 0.005 0.000 1.054 366 T HN 0.350 nan 8.240 nan 0.000 0.567 367 G N 2.359 111.116 108.800 -0.071 0.000 2.225 367 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 367 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 367 G C -0.017 174.854 174.900 -0.050 0.000 1.024 367 G CA -0.225 44.827 45.100 -0.079 0.000 0.784 367 G HN 0.538 nan 8.290 nan 0.000 0.507 368 K N 0.818 121.199 120.400 -0.030 0.000 2.180 368 K HA 0.363 4.683 4.320 0.000 0.000 0.250 368 K C 1.446 178.069 176.600 0.039 0.000 1.135 368 K CA -0.840 55.450 56.287 0.006 0.000 1.037 368 K CB 0.409 32.923 32.500 0.023 0.000 1.624 368 K HN 0.187 nan 8.250 nan 0.000 0.382 369 I N 0.577 121.162 120.570 0.024 0.000 2.406 369 I HA -0.115 4.055 4.170 0.000 0.000 0.249 369 I C 2.126 178.306 176.117 0.106 0.000 1.122 369 I CA 1.071 62.412 61.300 0.068 0.000 1.431 369 I CB -1.300 36.713 38.000 0.021 0.000 1.087 369 I HN 0.538 nan 8.210 nan 0.000 0.424 370 G N 1.448 110.275 108.800 0.045 0.000 2.491 370 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 370 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 370 G C 1.730 176.641 174.900 0.018 0.000 1.180 370 G CA 0.878 45.991 45.100 0.021 0.000 0.774 370 G HN 0.316 nan 8.290 nan 0.000 0.562 371 I N -0.555 120.008 120.570 -0.012 0.000 2.353 371 I HA 0.118 4.288 4.170 0.000 0.000 0.248 371 I C 2.291 178.392 176.117 -0.027 0.000 1.119 371 I CA 0.201 61.455 61.300 -0.077 0.000 1.417 371 I CB -0.415 37.504 38.000 -0.136 0.000 1.078 371 I HN 0.187 nan 8.210 nan 0.000 0.421 372 F N 1.293 121.193 119.950 -0.083 0.000 2.069 372 F HA -0.292 4.235 4.527 0.000 0.000 0.298 372 F C 2.499 178.269 175.800 -0.049 0.000 1.113 372 F CA 2.103 60.063 58.000 -0.067 0.000 1.214 372 F CB -0.496 38.479 39.000 -0.043 0.000 0.978 372 F HN 0.133 nan 8.300 nan 0.000 0.474 373 Q N -1.333 118.527 119.800 0.099 0.000 2.170 373 Q HA -0.266 4.074 4.340 0.000 0.000 0.203 373 Q C 2.053 178.004 176.000 -0.081 0.000 0.976 373 Q CA 1.684 57.486 55.803 -0.003 0.000 0.858 373 Q CB -0.489 28.305 28.738 0.093 0.000 0.907 373 Q HN 0.645 nan 8.270 nan 0.000 0.433 374 H N 0.673 119.661 119.070 -0.136 0.000 2.321 374 H HA -0.093 4.463 4.556 0.000 0.000 0.300 374 H C 1.806 177.013 175.328 -0.203 0.000 1.087 374 H CA 1.746 57.703 56.048 -0.151 0.000 1.319 374 H CB -0.016 29.650 29.762 -0.161 0.000 1.379 374 H HN 0.139 nan 8.280 nan 0.000 0.501 375 I N 0.101 120.537 120.570 -0.223 0.000 2.226 375 I HA -0.248 3.922 4.170 0.000 0.000 0.245 375 I C 1.902 177.844 176.117 -0.292 0.000 1.100 375 I CA 0.650 61.783 61.300 -0.279 0.000 1.374 375 I CB -0.180 37.630 38.000 -0.316 0.000 1.057 375 I HN 0.348 nan 8.210 nan 0.000 0.413 376 I N 0.778 121.126 120.570 -0.370 0.000 2.163 376 I HA -0.275 3.895 4.170 0.000 0.000 0.243 376 I C 2.666 178.660 176.117 -0.205 0.000 1.085 376 I CA 1.709 62.827 61.300 -0.303 0.000 1.347 376 I CB -1.302 36.494 38.000 -0.341 0.000 1.044 376 I HN 0.278 nan 8.210 nan 0.000 0.408 377 R N 0.045 120.419 120.500 -0.210 0.000 2.081 377 R HA -0.165 4.176 4.340 0.000 0.000 0.235 377 R C 2.408 178.600 176.300 -0.180 0.000 1.131 377 R CA 1.129 57.126 56.100 -0.171 0.000 0.960 377 R CB -0.377 29.823 30.300 -0.166 0.000 0.856 377 R HN 0.337 nan 8.270 nan 0.000 0.436 378 R N 1.016 121.359 120.500 -0.262 0.000 2.081 378 R HA -0.182 4.158 4.340 0.000 0.000 0.235 378 R C 1.897 178.139 176.300 -0.096 0.000 1.131 378 R CA 1.677 57.658 56.100 -0.199 0.000 0.960 378 R CB -0.006 30.153 30.300 -0.235 0.000 0.856 378 R HN 0.144 nan 8.270 nan 0.000 0.436 379 E N 0.153 120.292 120.200 -0.102 0.000 2.106 379 E HA -0.129 4.221 4.350 0.000 0.000 0.192 379 E C 1.841 178.419 176.600 -0.037 0.000 0.984 379 E CA 1.249 57.614 56.400 -0.058 0.000 0.806 379 E CB 0.020 29.670 29.700 -0.082 0.000 0.750 379 E HN 0.361 nan 8.360 nan 0.000 0.458 380 I N 0.104 120.641 120.570 -0.055 0.000 2.193 380 I HA -0.212 3.958 4.170 0.000 0.000 0.240 380 I C 2.361 178.471 176.117 -0.011 0.000 1.084 380 I CA 0.911 62.191 61.300 -0.034 0.000 1.365 380 I CB -0.331 37.641 38.000 -0.046 0.000 1.064 380 I HN 0.141 nan 8.210 nan 0.000 0.410 381 A N 0.073 122.878 122.820 -0.025 0.000 1.986 381 A HA -0.273 4.047 4.320 0.000 0.000 0.220 381 A C 2.030 179.624 177.584 0.017 0.000 1.171 381 A CA 2.068 54.100 52.037 -0.009 0.000 0.640 381 A CB -0.603 18.379 19.000 -0.030 0.000 0.811 381 A HN 0.406 nan 8.150 nan 0.000 0.451 382 D N -0.366 120.053 120.400 0.033 0.000 2.103 382 D HA 0.007 4.647 4.640 0.000 0.000 0.199 382 D C 2.348 178.768 176.300 0.199 0.000 0.978 382 D CA 1.274 55.333 54.000 0.098 0.000 0.829 382 D CB -0.193 40.665 40.800 0.098 0.000 0.981 382 D HN 0.379 nan 8.370 nan 0.000 0.464 383 A N 1.246 124.153 122.820 0.144 0.000 1.917 383 A HA -0.149 4.171 4.320 0.000 0.000 0.219 383 A C 2.291 180.018 177.584 0.237 0.000 1.182 383 A CA 2.365 54.521 52.037 0.199 0.000 0.633 383 A CB -0.583 18.453 19.000 0.060 0.000 0.819 383 A HN 0.269 nan 8.150 nan 0.000 0.448 384 A N -0.451 122.430 122.820 0.101 0.000 1.929 384 A HA 0.276 4.596 4.320 0.000 0.000 0.216 384 A C 2.461 180.008 177.584 -0.063 0.000 1.176 384 A CA 1.681 53.749 52.037 0.051 0.000 0.628 384 A CB -0.905 18.125 19.000 0.051 0.000 0.816 384 A HN 1.068 nan 8.150 nan 0.000 0.444 385 A N -1.023 121.759 122.820 -0.063 0.000 1.940 385 A HA -0.216 4.104 4.320 0.000 0.000 0.219 385 A C 1.983 179.295 177.584 -0.453 0.000 1.176 385 A CA 1.643 53.562 52.037 -0.196 0.000 0.631 385 A CB -0.815 18.069 19.000 -0.194 0.000 0.814 385 A HN 0.691 nan 8.150 nan 0.000 0.446 386 H N -2.052 116.858 119.070 -0.266 0.000 2.562 386 H HA 0.085 4.641 4.556 0.000 0.000 0.267 386 H C -0.239 174.705 175.328 -0.640 0.000 0.959 386 H CA 0.659 56.464 56.048 -0.405 0.000 1.204 386 H CB 0.155 29.695 29.762 -0.370 0.000 1.430 386 H HN 0.656 nan 8.280 nan 0.000 0.545 387 H N 0.622 119.550 119.070 -0.236 0.000 2.791 387 H HA 0.230 4.786 4.556 0.000 0.000 0.272 387 H C -0.135 175.094 175.328 -0.164 0.000 1.188 387 H CA -0.363 55.594 56.048 -0.152 0.000 1.436 387 H CB 0.355 30.087 29.762 -0.050 0.000 1.467 387 H HN 0.174 nan 8.280 nan 0.000 0.500 388 H N 0.000 119.120 119.070 0.083 0.000 2.539 388 H HA 0.000 4.556 4.556 0.000 0.000 0.296 388 H CA 0.000 56.078 56.048 0.050 0.000 1.023 388 H CB 0.000 29.771 29.762 0.016 0.000 1.292 388 H HN 0.000 nan 8.280 nan 0.000 0.496