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 3ctb_1_B DATA FIRST_RESID 142 DATA SEQUENCE GLTEEQRMMI RELMDAQMKT FDTTFSHFKN FRLPGVLXXX XXXXXXXXXX DATA SEQUENCE SREEAAKWSQ VRKDLCSLKV SLQLRGEDGS VWNYKPPADS GGKEIFSLLP DATA SEQUENCE HMADMSTYMF KGIISFAKVI SYFRDLPIED QISLLKGAAF ELCQLRFNTV DATA SEQUENCE FNAETGTWEC GRLSYCLEXX XXXXXQLLLE PMLKFHYMLK KLQLHEEEYV DATA SEQUENCE LMQAISLFSP DRPGVLQHRV VDQLQEQFAI TLKSYIECNR PQPAHRFLFL DATA SEQUENCE KIMAMLTELR SINAQHTQRL LRIQDIHPFA TPLMQELFGI XXXXXXXXXX DATA SEQUENCE XXSLTERHKI LHRLLQEGS 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 142 G C 0.000 174.894 174.900 -0.009 0.000 0.946 142 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 143 L N 1.334 122.562 121.223 0.009 0.000 2.344 143 L HA 0.584 4.925 4.340 0.001 0.000 0.272 143 L C 1.316 178.196 176.870 0.017 0.000 1.035 143 L CA -0.756 54.097 54.840 0.022 0.000 0.807 143 L CB 1.959 44.054 42.059 0.059 0.000 1.237 143 L HN 0.830 nan 8.230 nan 0.000 0.442 144 T N -2.791 111.770 114.554 0.011 0.000 2.813 144 T HA 0.108 4.459 4.350 0.001 0.000 0.297 144 T C 0.825 175.535 174.700 0.018 0.000 1.036 144 T CA -0.461 61.643 62.100 0.007 0.000 1.044 144 T CB 0.901 69.766 68.868 -0.005 0.000 0.993 144 T HN 0.661 nan 8.240 nan 0.000 0.535 145 E N -0.142 120.067 120.200 0.015 0.000 2.153 145 E HA -0.128 4.222 4.350 0.001 0.000 0.194 145 E C 2.089 178.705 176.600 0.027 0.000 0.988 145 E CA 0.968 57.381 56.400 0.022 0.000 0.811 145 E CB -0.007 29.703 29.700 0.016 0.000 0.746 145 E HN 0.841 nan 8.360 nan 0.000 0.466 146 E N 0.442 120.653 120.200 0.019 0.000 2.150 146 E HA -0.219 4.132 4.350 0.001 0.000 0.193 146 E C 1.907 178.527 176.600 0.034 0.000 0.985 146 E CA 0.849 57.263 56.400 0.023 0.000 0.814 146 E CB 0.163 29.864 29.700 0.002 0.000 0.752 146 E HN 0.305 nan 8.360 nan 0.000 0.466 147 Q N -0.290 119.526 119.800 0.028 0.000 2.123 147 Q HA -0.081 4.260 4.340 0.001 0.000 0.199 147 Q C 2.187 178.237 176.000 0.084 0.000 0.966 147 Q CA 0.962 56.792 55.803 0.046 0.000 0.845 147 Q CB 0.081 28.843 28.738 0.040 0.000 0.907 147 Q HN 0.129 nan 8.270 nan 0.000 0.439 148 R N 0.071 120.616 120.500 0.076 0.000 2.092 148 R HA -0.051 4.290 4.340 0.001 0.000 0.231 148 R C 2.213 178.565 176.300 0.086 0.000 1.119 148 R CA 1.235 57.388 56.100 0.088 0.000 0.970 148 R CB -0.210 30.132 30.300 0.070 0.000 0.864 148 R HN 0.274 nan 8.270 nan 0.000 0.440 149 M N 0.363 120.007 119.600 0.074 0.000 2.117 149 M HA -0.192 4.288 4.480 0.001 0.000 0.262 149 M C 2.345 178.707 176.300 0.104 0.000 1.065 149 M CA 1.597 56.940 55.300 0.072 0.000 1.114 149 M CB 0.014 32.647 32.600 0.055 0.000 1.361 149 M HN 0.185 nan 8.290 nan 0.000 0.408 150 M N 0.366 120.048 119.600 0.137 0.000 2.065 150 M HA -0.257 4.223 4.480 0.001 0.000 0.259 150 M C 1.874 178.304 176.300 0.217 0.000 1.069 150 M CA 1.986 57.416 55.300 0.217 0.000 1.110 150 M CB -0.257 32.446 32.600 0.172 0.000 1.328 150 M HN 0.339 nan 8.290 nan 0.000 0.405 151 I N -0.590 120.081 120.570 0.167 0.000 2.226 151 I HA -0.312 3.859 4.170 0.001 0.000 0.245 151 I C 2.460 178.651 176.117 0.123 0.000 1.100 151 I CA 1.293 62.677 61.300 0.140 0.000 1.374 151 I CB -0.516 37.551 38.000 0.111 0.000 1.057 151 I HN 0.315 nan 8.210 nan 0.000 0.413 152 R N 0.516 121.082 120.500 0.109 0.000 2.091 152 R HA -0.241 4.100 4.340 0.001 0.000 0.238 152 R C 2.265 178.618 176.300 0.088 0.000 1.136 152 R CA 1.844 57.998 56.100 0.090 0.000 0.959 152 R CB -0.384 29.960 30.300 0.072 0.000 0.856 152 R HN 0.447 nan 8.270 nan 0.000 0.437 153 E N 0.904 121.159 120.200 0.092 0.000 2.106 153 E HA -0.170 4.180 4.350 0.001 0.000 0.192 153 E C 1.973 178.624 176.600 0.085 0.000 0.984 153 E CA 0.840 57.282 56.400 0.071 0.000 0.806 153 E CB 0.047 29.780 29.700 0.055 0.000 0.750 153 E HN 0.290 nan 8.360 nan 0.000 0.458 154 L N 0.159 121.465 121.223 0.139 0.000 2.056 154 L HA -0.175 4.166 4.340 0.001 0.000 0.207 154 L C 2.731 179.737 176.870 0.227 0.000 1.078 154 L CA 0.710 55.660 54.840 0.183 0.000 0.749 154 L CB -0.352 41.841 42.059 0.223 0.000 0.901 154 L HN 0.278 nan 8.230 nan 0.000 0.433 155 M N -0.512 119.185 119.600 0.162 0.000 2.117 155 M HA -0.226 4.255 4.480 0.001 0.000 0.262 155 M C 1.911 178.292 176.300 0.135 0.000 1.065 155 M CA 1.719 57.105 55.300 0.143 0.000 1.114 155 M CB -1.126 31.537 32.600 0.104 0.000 1.361 155 M HN 0.232 nan 8.290 nan 0.000 0.408 156 D N 0.244 120.709 120.400 0.108 0.000 2.117 156 D HA -0.072 4.569 4.640 0.001 0.000 0.197 156 D C 1.910 178.270 176.300 0.101 0.000 0.987 156 D CA 1.646 55.697 54.000 0.085 0.000 0.829 156 D CB 0.162 40.996 40.800 0.056 0.000 0.961 156 D HN 0.268 nan 8.370 nan 0.000 0.460 157 A N -0.088 122.797 122.820 0.109 0.000 1.902 157 A HA -0.231 4.089 4.320 0.001 0.000 0.217 157 A C 2.190 179.963 177.584 0.316 0.000 1.181 157 A CA 1.973 54.080 52.037 0.116 0.000 0.623 157 A CB -0.929 17.998 19.000 -0.121 0.000 0.818 157 A HN 0.349 nan 8.150 nan 0.000 0.443 158 Q N -0.838 119.196 119.800 0.390 0.000 2.050 158 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 158 Q C 2.099 178.228 176.000 0.215 0.000 0.980 158 Q CA 2.108 58.088 55.803 0.295 0.000 0.840 158 Q CB -0.340 28.515 28.738 0.196 0.000 0.898 158 Q HN 0.612 nan 8.270 nan 0.000 0.424 159 M N 0.099 119.795 119.600 0.160 0.000 2.149 159 M HA -0.204 4.276 4.480 0.001 0.000 0.261 159 M C 1.264 177.625 176.300 0.101 0.000 1.064 159 M CA 1.876 57.241 55.300 0.109 0.000 1.102 159 M CB -0.241 32.407 32.600 0.080 0.000 1.369 159 M HN 0.165 nan 8.290 nan 0.000 0.408 160 K N -0.457 120.005 120.400 0.102 0.000 2.296 160 K HA -0.040 4.281 4.320 0.001 0.000 0.200 160 K C 1.548 178.194 176.600 0.076 0.000 1.048 160 K CA 1.672 58.004 56.287 0.074 0.000 0.966 160 K CB 0.009 32.540 32.500 0.052 0.000 0.754 160 K HN 0.595 nan 8.250 nan 0.000 0.466 161 T N -3.004 111.620 114.554 0.117 0.000 3.043 161 T HA 0.176 4.527 4.350 0.001 0.000 0.272 161 T C 0.053 174.818 174.700 0.109 0.000 0.990 161 T CA -0.564 61.587 62.100 0.086 0.000 0.897 161 T CB -0.064 68.862 68.868 0.097 0.000 1.111 161 T HN 0.062 nan 8.240 nan 0.000 0.529 162 F N 2.915 122.833 119.950 -0.053 0.000 2.325 162 F HA 0.395 4.923 4.527 0.001 0.000 0.369 162 F C -0.567 175.219 175.800 -0.023 0.000 1.095 162 F CA -1.248 56.695 58.000 -0.095 0.000 1.082 162 F CB 0.847 39.779 39.000 -0.113 0.000 1.289 162 F HN -0.040 nan 8.300 nan 0.000 0.462 163 D N 4.767 125.323 120.400 0.261 0.000 2.551 163 D HA -0.010 4.631 4.640 0.001 0.000 0.223 163 D C 1.552 177.914 176.300 0.103 0.000 1.144 163 D CA -0.017 54.085 54.000 0.170 0.000 1.025 163 D CB 0.734 41.698 40.800 0.274 0.000 1.085 163 D HN 0.661 nan 8.370 nan 0.000 0.506 164 T N -0.857 113.578 114.554 -0.199 0.000 2.946 164 T HA -0.198 4.152 4.350 0.001 0.000 0.271 164 T C 1.446 176.203 174.700 0.095 0.000 1.104 164 T CA 1.624 63.544 62.100 -0.300 0.000 1.114 164 T CB -0.350 68.177 68.868 -0.567 0.000 0.867 164 T HN 0.326 nan 8.240 nan 0.000 0.513 165 T N -2.544 112.113 114.554 0.171 0.000 3.054 165 T HA 0.335 4.685 4.350 0.001 0.000 0.255 165 T C 0.573 175.509 174.700 0.394 0.000 1.035 165 T CA -0.588 61.639 62.100 0.211 0.000 0.941 165 T CB -0.570 68.350 68.868 0.086 0.000 1.026 165 T HN 0.192 nan 8.240 nan 0.000 0.533 166 F N 2.127 122.157 119.950 0.132 0.000 3.084 166 F HA -0.286 4.241 4.527 0.001 0.000 0.286 166 F C 1.857 177.714 175.800 0.096 0.000 0.855 166 F CA 0.196 58.302 58.000 0.178 0.000 1.091 166 F CB -2.567 36.571 39.000 0.229 0.000 1.177 166 F HN 0.492 nan 8.300 nan 0.000 0.542 167 S N -0.882 114.883 115.700 0.108 0.000 2.400 167 S HA -0.198 4.273 4.470 0.001 0.000 0.232 167 S C 1.496 175.926 174.600 -0.285 0.000 1.025 167 S CA 1.762 59.880 58.200 -0.136 0.000 0.993 167 S CB -0.373 62.662 63.200 -0.275 0.000 0.808 167 S HN 0.633 nan 8.310 nan 0.000 0.478 168 H N -0.599 118.579 119.070 0.181 0.000 2.529 168 H HA 0.321 4.878 4.556 0.001 0.000 0.277 168 H C -0.405 174.977 175.328 0.090 0.000 1.004 168 H CA -0.424 55.729 56.048 0.175 0.000 1.167 168 H CB -0.227 29.678 29.762 0.239 0.000 1.445 168 H HN 0.455 nan 8.280 nan 0.000 0.554 169 F N 4.028 123.803 119.950 -0.292 0.000 2.404 169 F HA 0.262 4.790 4.527 0.001 0.000 0.359 169 F C 0.005 175.842 175.800 0.062 0.000 1.134 169 F CA -0.994 56.656 58.000 -0.583 0.000 1.160 169 F CB 0.013 38.559 39.000 -0.758 0.000 1.186 169 F HN -0.151 nan 8.300 nan 0.000 0.526 170 K N 3.675 124.065 120.400 -0.016 0.000 2.399 170 K HA 0.366 4.687 4.320 0.001 0.000 0.260 170 K C -0.240 176.202 176.600 -0.264 0.000 1.049 170 K CA -1.121 55.057 56.287 -0.181 0.000 0.890 170 K CB 0.957 33.407 32.500 -0.084 0.000 1.430 170 K HN 0.347 nan 8.250 nan 0.000 0.459 171 N N -0.013 118.426 118.700 -0.434 0.000 2.693 171 N HA -0.184 4.557 4.740 0.001 0.000 0.249 171 N C -0.571 174.797 175.510 -0.238 0.000 1.119 171 N CA 1.063 53.928 53.050 -0.307 0.000 0.717 171 N CB -2.003 36.423 38.487 -0.101 0.000 1.071 171 N HN 0.485 nan 8.380 nan 0.000 0.555 172 F N -0.775 119.045 119.950 -0.216 0.000 2.371 172 F HA 0.546 5.074 4.527 0.002 0.000 0.329 172 F C 1.185 176.977 175.800 -0.013 0.000 1.107 172 F CA -1.255 56.670 58.000 -0.126 0.000 1.137 172 F CB 0.610 39.405 39.000 -0.342 0.000 1.214 172 F HN -0.226 nan 8.300 nan 0.000 0.536 173 R N 1.541 122.223 120.500 0.304 0.000 2.615 173 R HA 0.661 5.002 4.340 0.001 0.000 0.270 173 R C -0.882 175.607 176.300 0.315 0.000 1.081 173 R CA -0.603 55.624 56.100 0.212 0.000 1.154 173 R CB 0.680 31.084 30.300 0.173 0.000 1.063 173 R HN 0.686 nan 8.270 nan 0.000 0.519 174 L N 1.671 122.961 121.223 0.112 0.000 2.350 174 L HA 0.479 4.819 4.340 0.001 0.000 0.260 174 L C -2.214 174.575 176.870 -0.136 0.000 1.015 174 L CA -2.437 52.391 54.840 -0.020 0.000 0.821 174 L CB 2.253 44.251 42.059 -0.101 0.000 1.370 174 L HN 0.395 nan 8.230 nan 0.000 0.416 175 P HA 0.126 nan 4.420 nan 0.000 0.267 175 P C -0.037 177.121 177.300 -0.237 0.000 1.205 175 P CA -0.193 62.684 63.100 -0.371 0.000 0.765 175 P CB 0.517 31.598 31.700 -1.032 0.000 0.828 176 G N 1.467 110.213 108.800 -0.090 0.000 2.562 176 G HA2 0.107 4.067 3.960 0.001 0.000 0.233 176 G HA3 0.107 4.067 3.960 0.001 0.000 0.233 176 G C 1.225 176.115 174.900 -0.017 0.000 1.266 176 G CA -0.181 44.892 45.100 -0.045 0.000 0.852 176 G HN 0.478 nan 8.290 nan 0.000 0.581 177 V N 1.894 121.790 119.914 -0.030 0.000 2.809 177 V HA 0.104 4.225 4.120 0.001 0.000 0.256 177 V C 1.428 177.544 176.094 0.037 0.000 1.080 177 V CA 0.978 63.273 62.300 -0.008 0.000 1.102 177 V CB -1.242 30.557 31.823 -0.041 0.000 0.705 177 V HN 0.718 nan 8.190 nan 0.000 0.475 193 R N 2.012 122.514 120.500 0.005 0.000 2.970 193 R HA 0.021 4.362 4.340 0.001 0.000 0.283 193 R C 0.617 176.933 176.300 0.027 0.000 0.974 193 R CA 0.872 56.979 56.100 0.013 0.000 1.165 193 R CB -0.564 29.740 30.300 0.007 0.000 1.112 193 R HN 0.706 nan 8.270 nan 0.000 0.486 194 E N -0.558 119.661 120.200 0.031 0.000 3.680 194 E HA -0.276 4.074 4.350 0.001 0.000 0.309 194 E C 0.760 177.390 176.600 0.051 0.000 0.793 194 E CA 1.623 58.044 56.400 0.036 0.000 1.083 194 E CB -0.335 29.381 29.700 0.027 0.000 1.548 194 E HN 0.595 nan 8.360 nan 0.000 0.456 195 E N -0.900 119.340 120.200 0.067 0.000 2.364 195 E HA 0.192 4.542 4.350 0.001 0.000 0.203 195 E C 1.547 178.241 176.600 0.155 0.000 0.888 195 E CA 0.656 57.115 56.400 0.098 0.000 0.989 195 E CB 0.291 30.050 29.700 0.100 0.000 0.985 195 E HN 0.208 nan 8.360 nan 0.000 0.499 196 A N 0.870 123.774 122.820 0.140 0.000 2.255 196 A HA 0.131 4.452 4.320 0.001 0.000 0.206 196 A C 1.915 179.604 177.584 0.175 0.000 1.193 196 A CA 1.000 53.149 52.037 0.187 0.000 0.794 196 A CB -0.391 18.648 19.000 0.065 0.000 0.794 196 A HN 0.217 nan 8.150 nan 0.000 0.481 197 A N 0.923 123.819 122.820 0.127 0.000 2.067 197 A HA -0.065 4.256 4.320 0.001 0.000 0.217 197 A C 2.048 179.693 177.584 0.101 0.000 1.156 197 A CA 1.370 53.462 52.037 0.093 0.000 0.683 197 A CB -0.253 18.785 19.000 0.062 0.000 0.808 197 A HN 0.689 nan 8.150 nan 0.000 0.455 198 K N -2.356 118.119 120.400 0.126 0.000 2.262 198 K HA -0.076 4.244 4.320 0.001 0.000 0.200 198 K C 1.660 178.303 176.600 0.072 0.000 1.049 198 K CA 0.613 56.945 56.287 0.077 0.000 0.979 198 K CB -0.320 32.206 32.500 0.043 0.000 0.773 198 K HN 0.456 nan 8.250 nan 0.000 0.474 199 W N 2.628 123.951 121.300 0.039 0.000 2.418 199 W HA -0.081 4.580 4.660 0.001 0.000 0.292 199 W C 2.852 179.386 176.519 0.025 0.000 1.213 199 W CA 1.915 59.289 57.345 0.050 0.000 1.283 199 W CB -0.089 29.401 29.460 0.049 0.000 1.119 199 W HN 0.251 nan 8.180 nan 0.000 0.542 200 S N -0.422 115.426 115.700 0.246 0.000 2.399 200 S HA -0.256 4.215 4.470 0.001 0.000 0.231 200 S C 1.910 176.555 174.600 0.075 0.000 1.022 200 S CA 1.691 59.973 58.200 0.137 0.000 0.983 200 S CB -0.294 62.965 63.200 0.099 0.000 0.803 200 S HN 0.202 nan 8.310 nan 0.000 0.480 201 Q N 1.197 121.029 119.800 0.053 0.000 2.020 201 Q HA 0.057 4.398 4.340 0.001 0.000 0.198 201 Q C 2.204 178.195 176.000 -0.016 0.000 0.974 201 Q CA 1.957 57.767 55.803 0.012 0.000 0.829 201 Q CB -1.143 27.595 28.738 -0.000 0.000 0.894 201 Q HN 0.439 nan 8.270 nan 0.000 0.433 202 V N 1.148 121.036 119.914 -0.043 0.000 2.324 202 V HA -0.297 3.823 4.120 0.001 0.000 0.250 202 V C 2.441 178.495 176.094 -0.065 0.000 1.060 202 V CA 2.240 64.491 62.300 -0.081 0.000 1.042 202 V CB -0.506 31.209 31.823 -0.181 0.000 0.650 202 V HN 0.350 nan 8.190 nan 0.000 0.450 203 R N -0.160 120.325 120.500 -0.025 0.000 2.096 203 R HA -0.136 4.205 4.340 0.001 0.000 0.235 203 R C 2.388 178.670 176.300 -0.029 0.000 1.127 203 R CA 1.309 57.392 56.100 -0.028 0.000 0.968 203 R CB -0.250 30.076 30.300 0.042 0.000 0.861 203 R HN 0.546 nan 8.270 nan 0.000 0.440 204 K N 0.193 120.587 120.400 -0.010 0.000 2.062 204 K HA -0.083 4.237 4.320 0.001 0.000 0.205 204 K C 1.503 178.094 176.600 -0.015 0.000 1.051 204 K CA 1.085 57.369 56.287 -0.006 0.000 0.941 204 K CB -0.026 32.477 32.500 0.005 0.000 0.719 204 K HN 0.114 nan 8.250 nan 0.000 0.440 205 D N 1.640 122.024 120.400 -0.027 0.000 2.108 205 D HA -0.169 4.472 4.640 0.001 0.000 0.190 205 D C 2.048 178.325 176.300 -0.039 0.000 0.995 205 D CA 1.193 55.172 54.000 -0.034 0.000 0.834 205 D CB -0.448 40.321 40.800 -0.052 0.000 0.967 205 D HN 0.075 nan 8.370 nan 0.000 0.446 206 L N 0.354 121.538 121.223 -0.064 0.000 2.079 206 L HA -0.203 4.138 4.340 0.001 0.000 0.210 206 L C 2.858 179.696 176.870 -0.054 0.000 1.081 206 L CA 0.873 55.664 54.840 -0.081 0.000 0.752 206 L CB -0.486 41.486 42.059 -0.145 0.000 0.896 206 L HN 0.220 nan 8.230 nan 0.000 0.433 207 C N -0.958 118.317 119.300 -0.042 0.000 2.440 207 C HA -0.128 4.332 4.460 0.001 0.000 0.278 207 C C 3.229 178.224 174.990 0.008 0.000 1.295 207 C CA 1.195 60.202 59.018 -0.019 0.000 1.738 207 C CB -0.462 27.269 27.740 -0.015 0.000 1.987 207 C HN 0.495 nan 8.230 nan 0.000 0.492 208 S N 0.324 116.032 115.700 0.013 0.000 2.365 208 S HA -0.049 4.421 4.470 0.001 0.000 0.225 208 S C 1.153 175.789 174.600 0.059 0.000 1.039 208 S CA 1.436 59.660 58.200 0.039 0.000 1.033 208 S CB -0.263 62.960 63.200 0.038 0.000 0.887 208 S HN 0.689 nan 8.310 nan 0.000 0.447 209 L N 1.152 122.397 121.223 0.037 0.000 2.978 209 L HA 0.295 4.635 4.340 0.001 0.000 0.239 209 L C 0.334 177.222 176.870 0.030 0.000 1.293 209 L CA -0.170 54.691 54.840 0.035 0.000 1.085 209 L CB -0.161 41.893 42.059 -0.008 0.000 1.432 209 L HN 0.062 nan 8.230 nan 0.000 0.512 210 K N 2.168 122.598 120.400 0.050 0.000 2.379 210 K HA 0.382 4.703 4.320 0.001 0.000 0.284 210 K C -0.542 176.117 176.600 0.099 0.000 1.044 210 K CA -0.151 56.168 56.287 0.053 0.000 0.974 210 K CB 0.992 33.514 32.500 0.037 0.000 0.962 210 K HN 0.117 nan 8.250 nan 0.000 0.474 211 V N 0.225 120.208 119.914 0.114 0.000 3.078 211 V HA 0.551 4.671 4.120 0.001 0.000 0.311 211 V C -0.405 175.787 176.094 0.163 0.000 1.138 211 V CA -1.066 61.336 62.300 0.169 0.000 1.007 211 V CB 1.597 33.563 31.823 0.237 0.000 1.045 211 V HN 0.814 nan 8.190 nan 0.000 0.432 212 S N 2.806 118.593 115.700 0.146 0.000 2.646 212 S HA 0.805 5.275 4.470 0.001 0.000 0.276 212 S C -0.560 174.123 174.600 0.140 0.000 1.222 212 S CA -0.669 57.605 58.200 0.123 0.000 1.014 212 S CB 1.634 64.864 63.200 0.051 0.000 0.991 212 S HN 1.291 nan 8.310 nan 0.000 0.533 213 L N 1.252 122.555 121.223 0.134 0.000 2.346 213 L HA 0.580 4.921 4.340 0.001 0.000 0.276 213 L C -0.696 176.160 176.870 -0.025 0.000 1.006 213 L CA -0.528 54.306 54.840 -0.010 0.000 0.817 213 L CB 1.808 43.857 42.059 -0.016 0.000 1.272 213 L HN 0.934 nan 8.230 nan 0.000 0.421 214 Q N 4.058 123.779 119.800 -0.132 0.000 2.330 214 Q HA 0.484 4.825 4.340 0.001 0.000 0.269 214 Q C -1.868 174.082 176.000 -0.083 0.000 1.022 214 Q CA -0.674 55.094 55.803 -0.057 0.000 0.796 214 Q CB 2.113 30.818 28.738 -0.055 0.000 1.271 214 Q HN 0.708 nan 8.270 nan 0.000 0.450 215 L N 4.181 125.423 121.223 0.032 0.000 2.318 215 L HA 0.513 4.854 4.340 0.001 0.000 0.277 215 L C -0.820 176.117 176.870 0.112 0.000 1.008 215 L CA -0.102 54.779 54.840 0.069 0.000 0.846 215 L CB 1.103 43.240 42.059 0.131 0.000 1.220 215 L HN 0.591 nan 8.230 nan 0.000 0.423 216 R N 2.623 123.162 120.500 0.065 0.000 2.297 216 R HA 0.560 4.900 4.340 0.001 0.000 0.308 216 R C 0.077 176.423 176.300 0.078 0.000 1.029 216 R CA -0.485 55.648 56.100 0.057 0.000 0.929 216 R CB 1.355 31.667 30.300 0.020 0.000 1.046 216 R HN 0.759 nan 8.270 nan 0.000 0.461 217 G N 1.365 110.208 108.800 0.071 0.000 2.377 217 G HA2 0.079 4.040 3.960 0.001 0.000 0.299 217 G HA3 0.079 4.040 3.960 0.001 0.000 0.299 217 G C 0.311 175.236 174.900 0.041 0.000 1.150 217 G CA -0.521 44.621 45.100 0.071 0.000 0.847 217 G HN 0.731 nan 8.290 nan 0.000 0.501 218 E N 0.922 121.146 120.200 0.040 0.000 2.171 218 E HA -0.208 4.143 4.350 0.001 0.000 0.197 218 E C 1.596 178.206 176.600 0.017 0.000 0.997 218 E CA 1.526 57.942 56.400 0.026 0.000 0.810 218 E CB 0.148 29.863 29.700 0.025 0.000 0.738 218 E HN 0.702 nan 8.360 nan 0.000 0.467 219 D N -0.806 119.603 120.400 0.016 0.000 2.363 219 D HA -0.009 4.632 4.640 0.001 0.000 0.226 219 D C 1.350 177.647 176.300 -0.005 0.000 1.020 219 D CA 0.853 54.856 54.000 0.005 0.000 0.892 219 D CB 0.201 41.003 40.800 0.004 0.000 0.900 219 D HN 0.249 nan 8.370 nan 0.000 0.531 220 G N -0.145 108.652 108.800 -0.004 0.000 2.213 220 G HA2 -0.265 3.695 3.960 0.001 0.000 0.226 220 G HA3 -0.265 3.695 3.960 0.001 0.000 0.226 220 G C 0.422 175.305 174.900 -0.029 0.000 0.992 220 G CA 0.319 45.411 45.100 -0.014 0.000 0.632 220 G HN 0.859 nan 8.290 nan 0.000 0.511 221 S N -0.619 115.060 115.700 -0.034 0.000 2.593 221 S HA 0.686 5.157 4.470 0.001 0.000 0.269 221 S C -0.014 174.550 174.600 -0.060 0.000 1.334 221 S CA 0.166 58.321 58.200 -0.076 0.000 1.015 221 S CB 2.275 65.414 63.200 -0.101 0.000 0.912 221 S HN 1.204 nan 8.310 nan 0.000 0.541 222 V N 1.726 121.572 119.914 -0.114 0.000 2.577 222 V HA 0.419 4.540 4.120 0.001 0.000 0.303 222 V C -1.246 174.795 176.094 -0.088 0.000 1.042 222 V CA -0.651 61.617 62.300 -0.052 0.000 0.872 222 V CB 1.336 33.139 31.823 -0.034 0.000 0.998 222 V HN 1.014 nan 8.190 nan 0.000 0.423 223 W N 3.722 125.021 121.300 -0.002 0.000 2.429 223 W HA 0.514 5.174 4.660 0.001 0.000 0.314 223 W C 0.281 176.806 176.519 0.010 0.000 1.062 223 W CA -0.204 57.148 57.345 0.010 0.000 1.211 223 W CB 1.349 30.820 29.460 0.018 0.000 1.305 223 W HN 0.471 nan 8.180 nan 0.000 0.476 224 N N 3.772 122.658 118.700 0.310 0.000 2.372 224 N HA 0.159 4.899 4.740 0.001 0.000 0.285 224 N C -1.892 173.759 175.510 0.236 0.000 1.008 224 N CA -0.587 52.579 53.050 0.193 0.000 0.880 224 N CB 1.318 39.861 38.487 0.093 0.000 1.239 224 N HN 0.490 nan 8.380 nan 0.000 0.484 225 Y N 3.186 123.522 120.300 0.060 0.000 2.342 225 Y HA 0.302 4.852 4.550 0.001 0.000 0.338 225 Y C -0.455 175.459 175.900 0.024 0.000 0.965 225 Y CA -0.712 57.408 58.100 0.033 0.000 1.159 225 Y CB 0.746 39.197 38.460 -0.015 0.000 1.157 225 Y HN 0.371 nan 8.280 nan 0.000 0.486 226 K N 9.066 129.128 120.400 -0.563 0.000 2.235 226 K HA 0.495 4.816 4.320 0.001 0.000 0.266 226 K C -2.787 173.349 176.600 -0.773 0.000 0.980 226 K CA -2.201 53.820 56.287 -0.444 0.000 0.849 226 K CB 1.068 33.431 32.500 -0.227 0.000 1.098 226 K HN 0.409 nan 8.250 nan 0.000 0.445 227 P HA 0.181 nan 4.420 nan 0.000 0.274 227 P C -2.579 174.617 177.300 -0.173 0.000 1.246 227 P CA -1.166 61.768 63.100 -0.276 0.000 0.795 227 P CB -0.069 31.640 31.700 0.014 0.000 1.006 228 P HA 0.157 nan 4.420 nan 0.000 0.272 228 P C -0.391 176.882 177.300 -0.044 0.000 1.240 228 P CA -0.207 62.861 63.100 -0.053 0.000 0.791 228 P CB 0.241 31.934 31.700 -0.011 0.000 0.978 229 A N 0.815 123.612 122.820 -0.038 0.000 2.366 229 A HA 0.153 4.473 4.320 0.001 0.000 0.249 229 A C 0.281 177.845 177.584 -0.034 0.000 1.084 229 A CA -0.204 51.813 52.037 -0.032 0.000 0.794 229 A CB -0.346 18.638 19.000 -0.026 0.000 1.034 229 A HN 0.528 nan 8.150 nan 0.000 0.491 230 D N 1.104 121.483 120.400 -0.035 0.000 2.359 230 D HA 0.249 4.890 4.640 0.001 0.000 0.250 230 D C 0.135 176.418 176.300 -0.028 0.000 1.264 230 D CA 0.588 54.563 54.000 -0.041 0.000 0.911 230 D CB 0.104 40.879 40.800 -0.041 0.000 1.056 230 D HN 0.429 nan 8.370 nan 0.000 0.499 231 S N 2.513 118.197 115.700 -0.028 0.000 2.139 231 S HA 0.627 5.097 4.470 0.001 0.000 0.183 231 S C 0.747 175.333 174.600 -0.024 0.000 1.473 231 S CA 0.027 58.214 58.200 -0.022 0.000 1.263 231 S CB 0.494 63.683 63.200 -0.018 0.000 1.170 231 S HN 0.699 nan 8.310 nan 0.000 0.430 232 G N 0.886 109.670 108.800 -0.026 0.000 2.964 232 G HA2 0.330 4.290 3.960 0.001 0.000 0.229 232 G HA3 0.330 4.290 3.960 0.001 0.000 0.229 232 G C 0.058 174.949 174.900 -0.015 0.000 1.395 232 G CA -0.078 45.000 45.100 -0.036 0.000 1.060 232 G HN 1.814 nan 8.290 nan 0.000 0.568 233 G N -1.372 107.425 108.800 -0.005 0.000 2.660 233 G HA2 0.701 4.662 3.960 0.001 0.000 0.290 233 G HA3 0.701 4.662 3.960 0.001 0.000 0.290 233 G C 0.225 175.194 174.900 0.115 0.000 1.432 233 G CA 0.953 46.100 45.100 0.078 0.000 0.807 233 G HN 1.824 nan 8.290 nan 0.000 0.485 234 K N -1.083 119.399 120.400 0.137 0.000 3.448 234 K HA -0.186 4.134 4.320 0.001 0.000 0.292 234 K C 1.403 178.078 176.600 0.126 0.000 0.847 234 K CA 2.091 58.576 56.287 0.330 0.000 1.278 234 K CB -1.235 31.474 32.500 0.347 0.000 1.266 234 K HN 0.664 nan 8.250 nan 0.000 0.523 235 E N 2.096 122.296 120.200 -0.000 0.000 2.385 235 E HA -0.054 4.297 4.350 0.001 0.000 0.194 235 E C 1.782 178.325 176.600 -0.095 0.000 1.013 235 E CA 1.129 57.529 56.400 -0.001 0.000 0.866 235 E CB -0.310 29.396 29.700 0.010 0.000 0.832 235 E HN 0.767 nan 8.360 nan 0.000 0.500 236 I N -3.138 117.251 120.570 -0.302 0.000 3.444 236 I HA 0.123 4.294 4.170 0.001 0.000 0.287 236 I C 1.140 176.957 176.117 -0.499 0.000 1.302 236 I CA 0.331 61.380 61.300 -0.417 0.000 1.368 236 I CB -0.509 37.166 38.000 -0.543 0.000 1.048 236 I HN -0.196 nan 8.210 nan 0.000 0.487 237 F N 1.185 121.042 119.950 -0.156 0.000 2.695 237 F HA 0.134 4.662 4.527 0.001 0.000 0.303 237 F C 2.579 178.301 175.800 -0.130 0.000 1.091 237 F CA 0.124 57.950 58.000 -0.290 0.000 1.300 237 F CB 0.186 38.760 39.000 -0.710 0.000 1.071 237 F HN 0.156 nan 8.300 nan 0.000 0.578 238 S N 0.661 116.414 115.700 0.088 0.000 2.383 238 S HA -0.202 4.268 4.470 0.001 0.000 0.229 238 S C 1.564 176.201 174.600 0.061 0.000 1.030 238 S CA 1.228 59.489 58.200 0.101 0.000 1.002 238 S CB -0.566 62.722 63.200 0.147 0.000 0.829 238 S HN 0.512 nan 8.310 nan 0.000 0.467 239 L N 0.503 121.764 121.223 0.064 0.000 2.592 239 L HA 0.342 4.682 4.340 0.001 0.000 0.227 239 L C 2.003 178.925 176.870 0.086 0.000 1.127 239 L CA -0.068 54.812 54.840 0.066 0.000 0.884 239 L CB -0.188 41.930 42.059 0.099 0.000 1.065 239 L HN 0.300 nan 8.230 nan 0.000 0.457 240 L N 0.348 121.596 121.223 0.040 0.000 2.012 240 L HA -0.177 4.164 4.340 0.001 0.000 0.210 240 L C -0.201 176.767 176.870 0.164 0.000 1.073 240 L CA 1.709 56.528 54.840 -0.036 0.000 0.748 240 L CB -1.623 40.310 42.059 -0.210 0.000 0.891 240 L HN 0.247 nan 8.230 nan 0.000 0.431 241 P HA -0.184 nan 4.420 nan 0.000 0.216 241 P C 1.349 178.795 177.300 0.243 0.000 1.153 241 P CA 1.449 64.695 63.100 0.243 0.000 0.848 241 P CB -0.011 31.807 31.700 0.197 0.000 0.787 242 H N -0.995 118.166 119.070 0.151 0.000 2.321 242 H HA -0.093 4.464 4.556 0.001 0.000 0.300 242 H C 1.819 177.259 175.328 0.187 0.000 1.087 242 H CA 1.884 58.038 56.048 0.177 0.000 1.319 242 H CB -0.567 29.265 29.762 0.117 0.000 1.379 242 H HN -0.143 nan 8.280 nan 0.000 0.501 243 M N 0.293 119.956 119.600 0.105 0.000 2.159 243 M HA -0.040 4.441 4.480 0.001 0.000 0.263 243 M C 2.581 178.918 176.300 0.062 0.000 1.063 243 M CA 1.368 56.673 55.300 0.007 0.000 1.110 243 M CB -1.381 31.224 32.600 0.009 0.000 1.374 243 M HN 0.517 nan 8.290 nan 0.000 0.411 244 A N 0.371 123.317 122.820 0.210 0.000 1.877 244 A HA -0.178 4.142 4.320 0.001 0.000 0.216 244 A C 1.950 179.637 177.584 0.172 0.000 1.186 244 A CA 1.928 54.130 52.037 0.276 0.000 0.620 244 A CB -0.702 18.520 19.000 0.369 0.000 0.822 244 A HN 0.384 nan 8.150 nan 0.000 0.443 245 D N -0.761 119.738 120.400 0.165 0.000 2.097 245 D HA -0.152 4.489 4.640 0.001 0.000 0.195 245 D C 1.925 178.340 176.300 0.192 0.000 0.989 245 D CA 1.370 55.512 54.000 0.237 0.000 0.827 245 D CB -0.378 40.620 40.800 0.329 0.000 0.966 245 D HN 0.345 nan 8.370 nan 0.000 0.456 246 M N 0.727 120.340 119.600 0.020 0.000 2.117 246 M HA -0.133 4.348 4.480 0.001 0.000 0.262 246 M C 1.980 178.134 176.300 -0.244 0.000 1.065 246 M CA 1.270 56.422 55.300 -0.248 0.000 1.114 246 M CB -0.322 32.170 32.600 -0.180 0.000 1.361 246 M HN -0.160 nan 8.290 nan 0.000 0.408 247 S N 0.316 115.897 115.700 -0.198 0.000 2.368 247 S HA -0.132 4.338 4.470 0.001 0.000 0.225 247 S C 1.772 175.978 174.600 -0.658 0.000 1.030 247 S CA 1.974 59.906 58.200 -0.446 0.000 0.999 247 S CB -0.514 62.535 63.200 -0.252 0.000 0.844 247 S HN 0.585 nan 8.310 nan 0.000 0.459 248 T N 0.813 115.273 114.554 -0.158 0.000 2.746 248 T HA -0.134 4.217 4.350 0.001 0.000 0.267 248 T C 1.545 176.242 174.700 -0.005 0.000 1.039 248 T CA 1.469 63.618 62.100 0.082 0.000 1.142 248 T CB -0.454 68.528 68.868 0.191 0.000 0.866 248 T HN 0.494 nan 8.240 nan 0.000 0.444 249 Y N 1.490 121.660 120.300 -0.217 0.000 2.145 249 Y HA -0.146 4.404 4.550 0.001 0.000 0.286 249 Y C 2.310 177.982 175.900 -0.380 0.000 1.145 249 Y CA 1.249 59.167 58.100 -0.302 0.000 1.148 249 Y CB -0.348 37.728 38.460 -0.641 0.000 0.981 249 Y HN 0.039 nan 8.280 nan 0.000 0.507 250 M N -0.832 118.476 119.600 -0.488 0.000 2.117 250 M HA -0.231 4.249 4.480 0.001 0.000 0.262 250 M C 2.248 178.294 176.300 -0.423 0.000 1.065 250 M CA 1.625 56.582 55.300 -0.572 0.000 1.114 250 M CB -1.621 30.614 32.600 -0.608 0.000 1.361 250 M HN 0.364 nan 8.290 nan 0.000 0.408 251 F N 0.613 120.418 119.950 -0.242 0.000 2.161 251 F HA -0.249 4.279 4.527 0.001 0.000 0.300 251 F C 2.410 178.075 175.800 -0.224 0.000 1.089 251 F CA 0.829 58.710 58.000 -0.199 0.000 1.282 251 F CB -0.375 38.556 39.000 -0.116 0.000 1.010 251 F HN 0.204 nan 8.300 nan 0.000 0.485 252 K N 0.163 120.524 120.400 -0.066 0.000 2.097 252 K HA -0.081 4.240 4.320 0.001 0.000 0.205 252 K C 2.372 178.842 176.600 -0.217 0.000 1.050 252 K CA 1.046 57.253 56.287 -0.134 0.000 0.938 252 K CB -0.644 31.765 32.500 -0.151 0.000 0.718 252 K HN 0.310 nan 8.250 nan 0.000 0.442 253 G N 1.572 110.160 108.800 -0.354 0.000 2.408 253 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 253 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 253 G C 1.407 176.183 174.900 -0.206 0.000 1.150 253 G CA 0.412 45.320 45.100 -0.320 0.000 0.776 253 G HN 0.048 nan 8.290 nan 0.000 0.542 254 I N 0.975 121.418 120.570 -0.212 0.000 2.315 254 I HA -0.018 4.152 4.170 0.001 0.000 0.248 254 I C 2.741 178.801 176.117 -0.095 0.000 1.117 254 I CA 0.551 61.757 61.300 -0.156 0.000 1.404 254 I CB -0.910 36.995 38.000 -0.157 0.000 1.071 254 I HN 0.167 nan 8.210 nan 0.000 0.419 255 I N 0.379 120.882 120.570 -0.111 0.000 2.226 255 I HA -0.271 3.900 4.170 0.001 0.000 0.245 255 I C 2.538 178.584 176.117 -0.119 0.000 1.100 255 I CA 1.147 62.373 61.300 -0.124 0.000 1.374 255 I CB -0.277 37.674 38.000 -0.082 0.000 1.057 255 I HN 0.100 nan 8.210 nan 0.000 0.413 256 S N 0.749 116.397 115.700 -0.086 0.000 2.368 256 S HA -0.204 4.266 4.470 0.001 0.000 0.225 256 S C 1.871 176.440 174.600 -0.053 0.000 1.030 256 S CA 1.370 59.530 58.200 -0.066 0.000 0.999 256 S CB -0.561 62.603 63.200 -0.061 0.000 0.844 256 S HN 0.432 nan 8.310 nan 0.000 0.459 257 F N 2.880 122.716 119.950 -0.190 0.000 2.065 257 F HA -0.218 4.310 4.527 0.001 0.000 0.298 257 F C 2.370 178.029 175.800 -0.234 0.000 1.112 257 F CA 1.314 59.202 58.000 -0.187 0.000 1.212 257 F CB -0.867 38.005 39.000 -0.214 0.000 0.975 257 F HN 0.176 nan 8.300 nan 0.000 0.476 258 A N 0.197 122.740 122.820 -0.463 0.000 1.902 258 A HA -0.222 4.099 4.320 0.001 0.000 0.217 258 A C 2.218 179.435 177.584 -0.611 0.000 1.181 258 A CA 1.950 53.444 52.037 -0.904 0.000 0.623 258 A CB -0.772 17.345 19.000 -1.471 0.000 0.818 258 A HN 0.513 nan 8.150 nan 0.000 0.443 259 K N -0.211 120.012 120.400 -0.295 0.000 2.152 259 K HA -0.115 4.206 4.320 0.001 0.000 0.206 259 K C 1.629 178.210 176.600 -0.032 0.000 1.048 259 K CA 1.599 57.873 56.287 -0.021 0.000 0.933 259 K CB -0.383 32.112 32.500 -0.008 0.000 0.721 259 K HN 0.552 nan 8.250 nan 0.000 0.447 260 V N -0.778 119.059 119.914 -0.128 0.000 3.461 260 V HA 0.119 4.240 4.120 0.001 0.000 0.267 260 V C 0.789 176.814 176.094 -0.114 0.000 1.186 260 V CA 0.298 62.536 62.300 -0.104 0.000 1.154 260 V CB -0.668 31.104 31.823 -0.086 0.000 0.802 260 V HN 0.072 nan 8.190 nan 0.000 0.474 261 I N 2.519 123.008 120.570 -0.135 0.000 2.352 261 I HA 0.182 4.352 4.170 0.001 0.000 0.290 261 I C 1.878 178.028 176.117 0.054 0.000 1.036 261 I CA 0.363 61.637 61.300 -0.043 0.000 1.336 261 I CB 1.667 39.675 38.000 0.013 0.000 1.407 261 I HN 0.297 nan 8.210 nan 0.000 0.497 262 S N 5.550 121.194 115.700 -0.093 0.000 2.368 262 S HA -0.300 4.170 4.470 0.001 0.000 0.226 262 S C 1.755 176.323 174.600 -0.054 0.000 1.044 262 S CA 1.415 59.521 58.200 -0.157 0.000 1.062 262 S CB -0.812 62.170 63.200 -0.364 0.000 0.931 262 S HN 0.674 nan 8.310 nan 0.000 0.440 263 Y N 0.447 120.840 120.300 0.155 0.000 2.384 263 Y HA -0.017 4.534 4.550 0.001 0.000 0.289 263 Y C 2.210 178.325 175.900 0.358 0.000 1.152 263 Y CA 1.105 59.295 58.100 0.150 0.000 1.258 263 Y CB -0.500 37.948 38.460 -0.019 0.000 0.979 263 Y HN 0.396 nan 8.280 nan 0.000 0.549 264 F N 1.401 121.628 119.950 0.462 0.000 2.317 264 F HA 0.009 4.536 4.527 0.001 0.000 0.290 264 F C 2.521 178.414 175.800 0.154 0.000 1.075 264 F CA 0.653 58.881 58.000 0.380 0.000 1.380 264 F CB -0.173 38.951 39.000 0.208 0.000 1.093 264 F HN -0.141 nan 8.300 nan 0.000 0.524 265 R N -0.085 120.585 120.500 0.283 0.000 2.193 265 R HA -0.127 4.213 4.340 0.001 0.000 0.229 265 R C 0.861 177.164 176.300 0.006 0.000 1.110 265 R CA 1.839 58.009 56.100 0.116 0.000 0.988 265 R CB -0.935 29.434 30.300 0.116 0.000 0.871 265 R HN 0.177 nan 8.270 nan 0.000 0.458 266 D N 0.794 121.210 120.400 0.026 0.000 2.363 266 D HA 0.109 4.750 4.640 0.001 0.000 0.220 266 D C 0.499 176.788 176.300 -0.019 0.000 0.994 266 D CA 0.436 54.442 54.000 0.009 0.000 0.890 266 D CB 0.107 40.929 40.800 0.036 0.000 0.906 266 D HN 0.226 nan 8.370 nan 0.000 0.530 267 L N 0.877 122.052 121.223 -0.080 0.000 2.439 267 L HA 0.294 4.635 4.340 0.001 0.000 0.259 267 L C -2.004 174.789 176.870 -0.129 0.000 1.129 267 L CA -1.966 52.808 54.840 -0.109 0.000 0.803 267 L CB 0.277 42.217 42.059 -0.198 0.000 1.161 267 L HN -0.306 nan 8.230 nan 0.000 0.462 268 P HA -0.008 nan 4.420 nan 0.000 0.265 268 P C 0.680 177.915 177.300 -0.108 0.000 1.193 268 P CA -0.007 63.047 63.100 -0.076 0.000 0.765 268 P CB 0.616 32.285 31.700 -0.053 0.000 0.823 269 I N 3.212 123.740 120.570 -0.070 0.000 2.236 269 I HA -0.326 3.845 4.170 0.001 0.000 0.249 269 I C 1.581 177.652 176.117 -0.077 0.000 1.102 269 I CA 2.052 63.320 61.300 -0.053 0.000 1.365 269 I CB -0.200 37.816 38.000 0.028 0.000 1.051 269 I HN 0.354 nan 8.210 nan 0.000 0.420 270 E N 0.217 120.369 120.200 -0.080 0.000 2.152 270 E HA -0.183 4.168 4.350 0.001 0.000 0.192 270 E C 1.820 178.364 176.600 -0.093 0.000 0.983 270 E CA 1.321 57.671 56.400 -0.083 0.000 0.818 270 E CB -0.240 29.420 29.700 -0.066 0.000 0.758 270 E HN 0.516 nan 8.360 nan 0.000 0.467 271 D N 0.244 120.584 120.400 -0.101 0.000 2.149 271 D HA -0.100 4.540 4.640 0.001 0.000 0.201 271 D C 1.762 177.963 176.300 -0.165 0.000 0.972 271 D CA 0.789 54.725 54.000 -0.107 0.000 0.835 271 D CB -0.076 40.671 40.800 -0.088 0.000 0.966 271 D HN 0.190 nan 8.370 nan 0.000 0.476 272 Q N -0.042 119.596 119.800 -0.271 0.000 2.096 272 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 272 Q C 2.315 178.305 176.000 -0.016 0.000 0.982 272 Q CA 0.900 56.499 55.803 -0.340 0.000 0.850 272 Q CB -0.071 28.426 28.738 -0.402 0.000 0.901 272 Q HN 0.371 nan 8.270 nan 0.000 0.422 273 I N 0.247 120.775 120.570 -0.071 0.000 2.179 273 I HA -0.270 3.900 4.170 0.001 0.000 0.242 273 I C 2.261 178.281 176.117 -0.162 0.000 1.088 273 I CA 0.986 62.218 61.300 -0.114 0.000 1.357 273 I CB -0.154 37.749 38.000 -0.162 0.000 1.051 273 I HN 0.092 nan 8.210 nan 0.000 0.409 274 S N 0.755 116.375 115.700 -0.134 0.000 2.368 274 S HA -0.078 4.393 4.470 0.001 0.000 0.224 274 S C 2.000 176.550 174.600 -0.083 0.000 1.029 274 S CA 1.103 59.230 58.200 -0.122 0.000 0.988 274 S CB -0.318 62.832 63.200 -0.083 0.000 0.838 274 S HN 0.327 nan 8.310 nan 0.000 0.462 275 L N 0.852 122.051 121.223 -0.039 0.000 2.046 275 L HA -0.086 4.255 4.340 0.001 0.000 0.208 275 L C 2.232 179.083 176.870 -0.033 0.000 1.077 275 L CA 1.049 55.885 54.840 -0.007 0.000 0.747 275 L CB -0.519 41.574 42.059 0.057 0.000 0.896 275 L HN 0.292 nan 8.230 nan 0.000 0.432 276 L N -0.509 120.700 121.223 -0.023 0.000 2.056 276 L HA -0.203 4.138 4.340 0.001 0.000 0.207 276 L C 2.601 179.359 176.870 -0.186 0.000 1.078 276 L CA 1.273 56.051 54.840 -0.104 0.000 0.749 276 L CB -0.346 41.661 42.059 -0.086 0.000 0.901 276 L HN 0.153 nan 8.230 nan 0.000 0.433 277 K N -0.134 120.139 120.400 -0.211 0.000 2.032 277 K HA -0.136 4.185 4.320 0.001 0.000 0.209 277 K C 2.084 178.584 176.600 -0.167 0.000 1.048 277 K CA 1.423 57.550 56.287 -0.265 0.000 0.927 277 K CB -0.506 31.836 32.500 -0.262 0.000 0.712 277 K HN 0.388 nan 8.250 nan 0.000 0.441 278 G N 0.144 108.883 108.800 -0.101 0.000 2.422 278 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 278 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 278 G C 1.367 176.259 174.900 -0.013 0.000 1.140 278 G CA 0.872 45.947 45.100 -0.041 0.000 0.775 278 G HN 0.367 nan 8.290 nan 0.000 0.545 279 A N 0.131 122.925 122.820 -0.044 0.000 2.229 279 A HA 0.691 5.012 4.320 0.001 0.000 0.211 279 A C 2.526 180.092 177.584 -0.030 0.000 1.193 279 A CA 1.257 53.275 52.037 -0.032 0.000 0.879 279 A CB -0.214 18.744 19.000 -0.071 0.000 0.911 279 A HN 0.570 nan 8.150 nan 0.000 0.492 280 A N 0.153 122.928 122.820 -0.075 0.000 1.896 280 A HA -0.238 4.083 4.320 0.001 0.000 0.220 280 A C 1.975 179.642 177.584 0.139 0.000 1.206 280 A CA 2.018 54.010 52.037 -0.075 0.000 0.647 280 A CB -0.967 17.796 19.000 -0.395 0.000 0.828 280 A HN 0.886 nan 8.150 nan 0.000 0.455 281 F N 0.913 120.917 119.950 0.090 0.000 2.102 281 F HA -0.174 4.353 4.527 0.001 0.000 0.298 281 F C 2.230 178.018 175.800 -0.019 0.000 1.105 281 F CA 2.303 60.379 58.000 0.127 0.000 1.239 281 F CB -0.421 38.608 39.000 0.048 0.000 0.991 281 F HN 0.412 nan 8.300 nan 0.000 0.474 282 E N 0.328 120.502 120.200 -0.044 0.000 2.058 282 E HA -0.250 4.100 4.350 0.001 0.000 0.194 282 E C 2.122 178.579 176.600 -0.240 0.000 0.997 282 E CA 1.725 58.013 56.400 -0.187 0.000 0.801 282 E CB -0.490 29.184 29.700 -0.043 0.000 0.746 282 E HN 0.354 nan 8.360 nan 0.000 0.450 283 L N 0.673 121.785 121.223 -0.185 0.000 2.083 283 L HA -0.192 4.149 4.340 0.001 0.000 0.209 283 L C 2.543 179.209 176.870 -0.341 0.000 1.083 283 L CA 1.195 55.886 54.840 -0.248 0.000 0.752 283 L CB -0.585 41.326 42.059 -0.246 0.000 0.899 283 L HN 0.340 nan 8.230 nan 0.000 0.433 284 C N -0.880 118.228 119.300 -0.320 0.000 2.429 284 C HA -0.150 4.311 4.460 0.001 0.000 0.277 284 C C 2.945 177.708 174.990 -0.377 0.000 1.262 284 C CA 0.579 59.340 59.018 -0.429 0.000 1.733 284 C CB -0.597 26.961 27.740 -0.304 0.000 2.010 284 C HN 0.537 nan 8.230 nan 0.000 0.483 285 Q N 0.503 120.096 119.800 -0.345 0.000 2.079 285 Q HA -0.050 4.291 4.340 0.001 0.000 0.200 285 Q C 2.248 178.279 176.000 0.053 0.000 0.974 285 Q CA 1.419 57.142 55.803 -0.132 0.000 0.840 285 Q CB -0.646 27.819 28.738 -0.457 0.000 0.898 285 Q HN 0.696 nan 8.270 nan 0.000 0.430 286 L N 0.117 121.308 121.223 -0.054 0.000 2.012 286 L HA -0.203 4.138 4.340 0.001 0.000 0.210 286 L C 2.659 179.501 176.870 -0.046 0.000 1.073 286 L CA 1.336 56.213 54.840 0.061 0.000 0.748 286 L CB -0.383 41.691 42.059 0.025 0.000 0.891 286 L HN 0.168 nan 8.230 nan 0.000 0.431 287 R N -0.744 119.585 120.500 -0.286 0.000 2.081 287 R HA -0.139 4.202 4.340 0.001 0.000 0.235 287 R C 2.338 178.593 176.300 -0.075 0.000 1.131 287 R CA 1.533 57.359 56.100 -0.456 0.000 0.960 287 R CB -0.412 29.215 30.300 -1.123 0.000 0.856 287 R HN 0.242 nan 8.270 nan 0.000 0.436 288 F N 1.039 121.011 119.950 0.036 0.000 2.216 288 F HA -0.200 4.328 4.527 0.001 0.000 0.300 288 F C 2.476 178.531 175.800 0.426 0.000 1.085 288 F CA 0.804 58.934 58.000 0.218 0.000 1.326 288 F CB -0.185 38.813 39.000 -0.003 0.000 1.027 288 F HN 0.173 nan 8.300 nan 0.000 0.497 289 N N 0.353 119.401 118.700 0.580 0.000 2.205 289 N HA -0.195 4.546 4.740 0.001 0.000 0.186 289 N C 1.849 177.538 175.510 0.297 0.000 1.015 289 N CA 1.904 55.279 53.050 0.542 0.000 0.862 289 N CB -0.141 38.602 38.487 0.426 0.000 0.986 289 N HN 0.324 nan 8.380 nan 0.000 0.429 290 T N -1.505 113.066 114.554 0.027 0.000 2.929 290 T HA -0.071 4.279 4.350 0.001 0.000 0.271 290 T C 1.718 176.477 174.700 0.098 0.000 1.085 290 T CA 1.361 63.392 62.100 -0.115 0.000 1.125 290 T CB -0.392 68.310 68.868 -0.276 0.000 0.874 290 T HN 0.116 nan 8.240 nan 0.000 0.494 291 V N -2.915 117.158 119.914 0.265 0.000 3.376 291 V HA 0.507 4.628 4.120 0.001 0.000 0.313 291 V C 0.292 176.536 176.094 0.250 0.000 1.393 291 V CA -1.228 61.218 62.300 0.244 0.000 1.125 291 V CB -1.308 30.699 31.823 0.306 0.000 1.037 291 V HN 0.287 nan 8.190 nan 0.000 0.440 292 F N 3.429 123.405 119.950 0.044 0.000 2.438 292 F HA 0.526 5.054 4.527 0.001 0.000 0.356 292 F C 0.384 176.036 175.800 -0.247 0.000 1.099 292 F CA -1.064 56.762 58.000 -0.290 0.000 1.185 292 F CB 0.686 39.472 39.000 -0.356 0.000 1.115 292 F HN 0.181 nan 8.300 nan 0.000 0.526 293 N N 5.010 123.170 118.700 -0.899 0.000 2.527 293 N HA 0.272 5.013 4.740 0.001 0.000 0.236 293 N C 0.432 175.254 175.510 -1.147 0.000 0.999 293 N CA 0.237 52.855 53.050 -0.720 0.000 0.935 293 N CB 1.339 39.567 38.487 -0.431 0.000 1.132 293 N HN 0.766 nan 8.380 nan 0.000 0.511 294 A N 3.574 125.859 122.820 -0.891 0.000 2.067 294 A HA -0.092 4.228 4.320 0.001 0.000 0.219 294 A C 1.620 179.086 177.584 -0.196 0.000 1.158 294 A CA 0.981 52.640 52.037 -0.631 0.000 0.661 294 A CB -0.076 18.852 19.000 -0.120 0.000 0.801 294 A HN 0.695 nan 8.150 nan 0.000 0.452 295 E N 0.132 120.208 120.200 -0.206 0.000 2.107 295 E HA -0.120 4.230 4.350 0.001 0.000 0.191 295 E C 1.821 178.350 176.600 -0.118 0.000 0.982 295 E CA 1.730 58.066 56.400 -0.108 0.000 0.809 295 E CB -1.059 28.585 29.700 -0.093 0.000 0.756 295 E HN 0.754 nan 8.360 nan 0.000 0.459 296 T N -3.129 111.301 114.554 -0.206 0.000 3.069 296 T HA 0.377 4.728 4.350 0.001 0.000 0.252 296 T C 1.393 175.990 174.700 -0.172 0.000 1.053 296 T CA 0.423 62.426 62.100 -0.162 0.000 0.964 296 T CB 0.289 69.065 68.868 -0.153 0.000 1.005 296 T HN 0.254 nan 8.240 nan 0.000 0.532 297 G N 1.479 110.102 108.800 -0.295 0.000 2.221 297 G HA2 -0.202 3.759 3.960 0.001 0.000 0.265 297 G HA3 -0.202 3.759 3.960 0.001 0.000 0.265 297 G C 0.096 174.840 174.900 -0.259 0.000 1.041 297 G CA 0.488 45.472 45.100 -0.194 0.000 0.807 297 G HN 1.177 nan 8.290 nan 0.000 0.502 298 T N -0.956 113.300 114.554 -0.496 0.000 2.848 298 T HA 0.546 4.897 4.350 0.001 0.000 0.285 298 T C -0.165 174.372 174.700 -0.271 0.000 0.995 298 T CA -0.798 61.154 62.100 -0.248 0.000 0.970 298 T CB 0.906 69.738 68.868 -0.060 0.000 0.976 298 T HN 0.378 nan 8.240 nan 0.000 0.441 299 W N 3.846 125.258 121.300 0.187 0.000 2.387 299 W HA 0.331 4.991 4.660 0.001 0.000 0.310 299 W C 0.107 176.689 176.519 0.105 0.000 1.181 299 W CA -0.628 56.837 57.345 0.201 0.000 1.333 299 W CB 0.394 29.930 29.460 0.126 0.000 1.286 299 W HN 0.742 nan 8.180 nan 0.000 0.455 300 E N 2.392 122.707 120.200 0.192 0.000 2.014 300 E HA 0.174 4.525 4.350 0.001 0.000 0.275 300 E C -0.226 176.420 176.600 0.075 0.000 0.997 300 E CA -0.237 56.207 56.400 0.074 0.000 0.804 300 E CB 0.529 30.234 29.700 0.010 0.000 1.090 300 E HN 0.222 nan 8.360 nan 0.000 0.401 301 C N 3.368 122.660 119.300 -0.014 0.000 2.352 301 C HA 0.338 4.799 4.460 0.001 0.000 0.321 301 C C 1.662 176.590 174.990 -0.104 0.000 1.407 301 C CA -0.243 58.692 59.018 -0.137 0.000 1.783 301 C CB -1.331 26.012 27.740 -0.663 0.000 2.698 301 C HN 1.108 nan 8.230 nan 0.000 0.555 302 G N 2.378 111.166 108.800 -0.020 0.000 4.297 302 G HA2 -0.467 3.494 3.960 0.001 0.000 0.359 302 G HA3 -0.467 3.494 3.960 0.001 0.000 0.359 302 G C 1.400 176.304 174.900 0.006 0.000 1.454 302 G CA 1.422 46.529 45.100 0.012 0.000 1.272 302 G HN 0.479 nan 8.290 nan 0.000 0.797 303 R N 0.253 120.787 120.500 0.056 0.000 2.120 303 R HA 0.253 4.594 4.340 0.001 0.000 0.234 303 R C 0.695 176.992 176.300 -0.004 0.000 1.123 303 R CA 1.253 57.401 56.100 0.079 0.000 0.975 303 R CB -0.214 30.207 30.300 0.202 0.000 0.866 303 R HN 0.467 nan 8.270 nan 0.000 0.446 304 L N -1.239 119.905 121.223 -0.131 0.000 2.371 304 L HA 0.424 4.765 4.340 0.001 0.000 0.262 304 L C -0.794 175.834 176.870 -0.403 0.000 1.006 304 L CA -0.654 54.002 54.840 -0.306 0.000 0.818 304 L CB 2.438 44.290 42.059 -0.345 0.000 1.354 304 L HN -0.184 nan 8.230 nan 0.000 0.415 305 S N 0.209 115.595 115.700 -0.524 0.000 2.541 305 S HA 0.705 5.176 4.470 0.001 0.000 0.280 305 S C -1.742 172.506 174.600 -0.586 0.000 1.112 305 S CA -0.447 57.540 58.200 -0.355 0.000 0.925 305 S CB 1.166 64.270 63.200 -0.160 0.000 1.067 305 S HN 0.333 nan 8.310 nan 0.000 0.479 306 Y N 0.926 121.295 120.300 0.116 0.000 2.332 306 Y HA 0.454 5.005 4.550 0.001 0.000 0.326 306 Y C -0.030 176.029 175.900 0.265 0.000 0.978 306 Y CA -0.797 57.399 58.100 0.160 0.000 1.205 306 Y CB 1.326 39.849 38.460 0.106 0.000 1.131 306 Y HN 0.604 nan 8.280 nan 0.000 0.462 307 C N 6.304 125.762 119.300 0.264 0.000 2.281 307 C HA 0.588 5.049 4.460 0.001 0.000 0.325 307 C C 0.111 175.232 174.990 0.217 0.000 1.282 307 C CA -1.012 58.122 59.018 0.194 0.000 1.640 307 C CB -0.912 26.878 27.740 0.083 0.000 2.288 307 C HN 0.854 nan 8.230 nan 0.000 0.507 308 L N 6.651 128.022 121.223 0.246 0.000 2.559 308 L HA 0.115 4.456 4.340 0.001 0.000 0.274 308 L C 1.125 178.077 176.870 0.138 0.000 1.205 308 L CA 0.584 55.562 54.840 0.230 0.000 0.907 308 L CB 0.155 42.367 42.059 0.255 0.000 1.153 308 L HN 0.665 nan 8.230 nan 0.000 0.490 318 L N 1.356 122.598 121.223 0.031 0.000 2.217 318 L HA 0.143 4.484 4.340 0.001 0.000 0.211 318 L C 2.354 179.283 176.870 0.098 0.000 1.107 318 L CA 0.628 55.514 54.840 0.076 0.000 0.783 318 L CB -0.045 42.071 42.059 0.096 0.000 0.919 318 L HN 0.401 nan 8.230 nan 0.000 0.442 319 L N -0.350 120.905 121.223 0.053 0.000 2.622 319 L HA -0.129 4.212 4.340 0.001 0.000 0.233 319 L C 1.912 178.830 176.870 0.079 0.000 1.156 319 L CA 0.229 55.112 54.840 0.073 0.000 0.866 319 L CB -0.147 41.920 42.059 0.014 0.000 0.980 319 L HN 0.348 nan 8.230 nan 0.000 0.448 320 L N -0.215 121.048 121.223 0.067 0.000 2.554 320 L HA 0.024 4.364 4.340 0.001 0.000 0.226 320 L C 0.895 177.811 176.870 0.076 0.000 1.137 320 L CA 0.559 55.435 54.840 0.060 0.000 0.863 320 L CB -0.166 41.919 42.059 0.044 0.000 0.985 320 L HN 0.168 nan 8.230 nan 0.000 0.451 321 E N 0.660 120.921 120.200 0.102 0.000 2.089 321 E HA 0.178 4.529 4.350 0.001 0.000 0.284 321 E C -1.757 174.932 176.600 0.148 0.000 1.023 321 E CA -2.724 53.745 56.400 0.116 0.000 0.819 321 E CB 1.557 31.334 29.700 0.130 0.000 1.076 321 E HN -0.072 nan 8.360 nan 0.000 0.396 322 P HA -0.144 nan 4.420 nan 0.000 0.216 322 P C 1.510 178.938 177.300 0.214 0.000 1.150 322 P CA 1.262 64.453 63.100 0.152 0.000 0.837 322 P CB 0.145 31.910 31.700 0.108 0.000 0.786 323 M N -1.703 118.023 119.600 0.210 0.000 2.086 323 M HA -0.142 4.338 4.480 0.001 0.000 0.261 323 M C 1.805 178.343 176.300 0.396 0.000 1.067 323 M CA 1.689 57.153 55.300 0.273 0.000 1.116 323 M CB -1.210 31.533 32.600 0.237 0.000 1.348 323 M HN -0.022 nan 8.290 nan 0.000 0.407 324 L N 0.266 121.691 121.223 0.338 0.000 2.056 324 L HA -0.172 4.168 4.340 0.001 0.000 0.207 324 L C 2.389 179.522 176.870 0.438 0.000 1.078 324 L CA 1.777 56.849 54.840 0.386 0.000 0.749 324 L CB -1.206 41.069 42.059 0.361 0.000 0.901 324 L HN 0.293 nan 8.230 nan 0.000 0.433 325 K N -1.065 119.543 120.400 0.348 0.000 2.097 325 K HA -0.247 4.073 4.320 0.001 0.000 0.206 325 K C 2.312 179.070 176.600 0.264 0.000 1.049 325 K CA 1.338 57.806 56.287 0.302 0.000 0.933 325 K CB -0.326 32.294 32.500 0.199 0.000 0.717 325 K HN 0.139 nan 8.250 nan 0.000 0.442 326 F N 1.822 121.843 119.950 0.119 0.000 2.095 326 F HA -0.283 4.244 4.527 0.001 0.000 0.298 326 F C 2.228 178.003 175.800 -0.043 0.000 1.104 326 F CA 1.838 59.847 58.000 0.016 0.000 1.232 326 F CB -0.357 38.612 39.000 -0.051 0.000 0.987 326 F HN 0.183 nan 8.300 nan 0.000 0.475 327 H N -1.256 117.853 119.070 0.065 0.000 2.352 327 H HA -0.196 4.361 4.556 0.001 0.000 0.299 327 H C 2.270 177.485 175.328 -0.188 0.000 1.097 327 H CA 2.437 58.362 56.048 -0.205 0.000 1.311 327 H CB -0.914 28.517 29.762 -0.551 0.000 1.377 327 H HN 0.392 nan 8.280 nan 0.000 0.504 328 Y N 0.217 120.597 120.300 0.133 0.000 2.200 328 Y HA -0.169 4.382 4.550 0.001 0.000 0.290 328 Y C 3.006 178.942 175.900 0.060 0.000 1.137 328 Y CA 0.856 59.065 58.100 0.182 0.000 1.163 328 Y CB -0.156 38.405 38.460 0.168 0.000 0.988 328 Y HN 0.059 nan 8.280 nan 0.000 0.518 329 M N -1.183 118.486 119.600 0.116 0.000 2.132 329 M HA -0.186 4.294 4.480 0.001 0.000 0.263 329 M C 2.140 178.382 176.300 -0.097 0.000 1.065 329 M CA 1.336 56.638 55.300 0.004 0.000 1.122 329 M CB -0.407 32.174 32.600 -0.032 0.000 1.365 329 M HN 0.297 nan 8.290 nan 0.000 0.411 330 L N 0.694 121.746 121.223 -0.285 0.000 2.046 330 L HA -0.159 4.181 4.340 0.001 0.000 0.208 330 L C 2.282 179.120 176.870 -0.055 0.000 1.077 330 L CA 1.924 56.591 54.840 -0.289 0.000 0.747 330 L CB -0.628 41.090 42.059 -0.570 0.000 0.896 330 L HN 0.076 nan 8.230 nan 0.000 0.432 331 K N -0.120 120.309 120.400 0.048 0.000 2.103 331 K HA -0.174 4.147 4.320 0.001 0.000 0.207 331 K C 2.116 178.785 176.600 0.115 0.000 1.048 331 K CA 1.452 57.830 56.287 0.152 0.000 0.930 331 K CB -0.147 32.481 32.500 0.213 0.000 0.716 331 K HN 0.224 nan 8.250 nan 0.000 0.444 332 K N 0.082 120.538 120.400 0.093 0.000 2.209 332 K HA -0.049 4.272 4.320 0.001 0.000 0.204 332 K C 1.647 178.293 176.600 0.076 0.000 1.048 332 K CA 0.978 57.317 56.287 0.086 0.000 0.940 332 K CB -0.069 32.479 32.500 0.081 0.000 0.729 332 K HN 0.223 nan 8.250 nan 0.000 0.451 333 L N 0.797 122.049 121.223 0.047 0.000 2.465 333 L HA -0.096 4.244 4.340 0.001 0.000 0.224 333 L C 0.236 177.148 176.870 0.069 0.000 1.145 333 L CA 0.496 55.363 54.840 0.046 0.000 0.834 333 L CB -0.497 41.547 42.059 -0.025 0.000 0.944 333 L HN 0.278 nan 8.230 nan 0.000 0.451 334 Q N 0.752 120.606 119.800 0.090 0.000 2.439 334 Q HA -0.189 4.151 4.340 0.001 0.000 0.325 334 Q C -0.335 175.725 176.000 0.101 0.000 1.372 334 Q CA 0.233 56.114 55.803 0.129 0.000 0.909 334 Q CB -1.817 27.018 28.738 0.161 0.000 1.167 334 Q HN 0.491 nan 8.270 nan 0.000 0.418 335 L N 0.573 121.809 121.223 0.022 0.000 2.467 335 L HA 0.153 4.494 4.340 0.001 0.000 0.270 335 L C 1.148 178.144 176.870 0.209 0.000 1.205 335 L CA 0.006 54.797 54.840 -0.081 0.000 0.828 335 L CB 0.262 41.990 42.059 -0.551 0.000 1.101 335 L HN 0.322 nan 8.230 nan 0.000 0.479 336 H N 0.987 120.092 119.070 0.058 0.000 2.547 336 H HA 0.055 4.611 4.556 0.001 0.000 0.362 336 H C 0.498 175.935 175.328 0.181 0.000 1.181 336 H CA -0.981 55.145 56.048 0.130 0.000 1.376 336 H CB 1.431 31.282 29.762 0.148 0.000 1.488 336 H HN 0.590 nan 8.280 nan 0.000 0.583 337 E N 1.904 122.285 120.200 0.302 0.000 2.097 337 E HA -0.220 4.130 4.350 0.001 0.000 0.196 337 E C 1.707 178.407 176.600 0.165 0.000 1.000 337 E CA 1.451 57.999 56.400 0.246 0.000 0.804 337 E CB -0.063 29.722 29.700 0.141 0.000 0.740 337 E HN 0.633 nan 8.360 nan 0.000 0.454 338 E N 0.844 121.076 120.200 0.052 0.000 2.085 338 E HA -0.171 4.180 4.350 0.001 0.000 0.194 338 E C 2.017 178.501 176.600 -0.193 0.000 0.994 338 E CA 1.208 57.514 56.400 -0.157 0.000 0.801 338 E CB -0.097 29.275 29.700 -0.547 0.000 0.743 338 E HN 0.353 nan 8.360 nan 0.000 0.453 339 E N -0.640 119.461 120.200 -0.165 0.000 2.072 339 E HA -0.159 4.192 4.350 0.001 0.000 0.191 339 E C 1.783 178.334 176.600 -0.082 0.000 0.985 339 E CA 0.844 57.158 56.400 -0.143 0.000 0.801 339 E CB -0.170 29.437 29.700 -0.155 0.000 0.750 339 E HN 0.357 nan 8.360 nan 0.000 0.452 340 Y N 0.027 120.325 120.300 -0.004 0.000 2.181 340 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 340 Y C 2.408 178.287 175.900 -0.035 0.000 1.146 340 Y CA 0.902 58.999 58.100 -0.005 0.000 1.164 340 Y CB -0.207 38.262 38.460 0.016 0.000 0.982 340 Y HN -0.040 nan 8.280 nan 0.000 0.515 341 V N 0.025 120.023 119.914 0.140 0.000 2.515 341 V HA -0.244 3.876 4.120 0.001 0.000 0.250 341 V C 1.925 178.065 176.094 0.077 0.000 1.058 341 V CA 1.574 63.925 62.300 0.084 0.000 1.064 341 V CB -0.383 31.516 31.823 0.127 0.000 0.675 341 V HN 0.405 nan 8.190 nan 0.000 0.461 342 L N -1.281 119.972 121.223 0.051 0.000 2.156 342 L HA -0.135 4.206 4.340 0.001 0.000 0.208 342 L C 2.461 179.354 176.870 0.039 0.000 1.095 342 L CA 1.490 56.363 54.840 0.054 0.000 0.770 342 L CB -0.335 41.772 42.059 0.079 0.000 0.914 342 L HN 0.309 nan 8.230 nan 0.000 0.439 343 M N -1.057 118.563 119.600 0.033 0.000 2.132 343 M HA -0.236 4.245 4.480 0.001 0.000 0.263 343 M C 2.303 178.611 176.300 0.014 0.000 1.065 343 M CA 1.740 57.058 55.300 0.030 0.000 1.122 343 M CB -0.341 32.273 32.600 0.025 0.000 1.365 343 M HN 0.263 nan 8.290 nan 0.000 0.411 344 Q N 0.074 119.870 119.800 -0.006 0.000 2.096 344 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 344 Q C 2.250 178.250 176.000 -0.001 0.000 0.982 344 Q CA 1.735 57.508 55.803 -0.050 0.000 0.850 344 Q CB -0.364 28.254 28.738 -0.199 0.000 0.901 344 Q HN 0.589 nan 8.270 nan 0.000 0.422 345 A N 0.888 123.688 122.820 -0.033 0.000 1.902 345 A HA -0.179 4.142 4.320 0.001 0.000 0.217 345 A C 2.052 179.578 177.584 -0.097 0.000 1.181 345 A CA 1.228 53.123 52.037 -0.237 0.000 0.623 345 A CB -0.626 17.802 19.000 -0.954 0.000 0.818 345 A HN 0.307 nan 8.150 nan 0.000 0.443 346 I N -0.529 120.033 120.570 -0.014 0.000 2.226 346 I HA -0.215 3.955 4.170 0.001 0.000 0.245 346 I C 2.862 179.047 176.117 0.113 0.000 1.100 346 I CA 1.543 62.917 61.300 0.123 0.000 1.374 346 I CB -0.226 37.854 38.000 0.133 0.000 1.057 346 I HN 0.445 nan 8.210 nan 0.000 0.413 347 S N 1.027 116.757 115.700 0.051 0.000 2.368 347 S HA -0.168 4.303 4.470 0.001 0.000 0.224 347 S C 2.061 176.662 174.600 0.002 0.000 1.029 347 S CA 1.075 59.291 58.200 0.026 0.000 0.988 347 S CB -0.338 62.859 63.200 -0.006 0.000 0.838 347 S HN 0.320 nan 8.310 nan 0.000 0.462 348 L N 0.670 121.864 121.223 -0.048 0.000 2.046 348 L HA 0.256 4.596 4.340 0.001 0.000 0.208 348 L C 0.591 177.324 176.870 -0.229 0.000 1.077 348 L CA 1.673 56.395 54.840 -0.196 0.000 0.747 348 L CB -0.832 41.015 42.059 -0.353 0.000 0.896 348 L HN 0.397 nan 8.230 nan 0.000 0.432 349 F N 0.275 120.272 119.950 0.078 0.000 2.752 349 F HA 0.263 4.791 4.527 0.001 0.000 0.332 349 F C 0.689 176.558 175.800 0.116 0.000 1.188 349 F CA -0.339 57.747 58.000 0.142 0.000 1.296 349 F CB -0.375 38.762 39.000 0.228 0.000 1.526 349 F HN -0.137 nan 8.300 nan 0.000 0.576 350 S N 3.173 118.977 115.700 0.173 0.000 2.410 350 S HA 0.170 4.641 4.470 0.001 0.000 0.304 350 S C -1.406 173.267 174.600 0.122 0.000 1.095 350 S CA -1.116 57.164 58.200 0.133 0.000 1.089 350 S CB 1.087 64.334 63.200 0.079 0.000 0.968 350 S HN 0.198 nan 8.310 nan 0.000 0.480 351 P HA -0.100 nan 4.420 nan 0.000 0.225 351 P C 0.406 177.769 177.300 0.105 0.000 1.148 351 P CA 0.991 64.171 63.100 0.133 0.000 0.779 351 P CB -0.008 31.774 31.700 0.138 0.000 0.780 352 D N -1.506 118.941 120.400 0.078 0.000 2.358 352 D HA 0.013 4.653 4.640 0.001 0.000 0.224 352 D C 0.511 176.827 176.300 0.027 0.000 1.123 352 D CA -0.202 53.828 54.000 0.049 0.000 0.833 352 D CB -0.231 40.596 40.800 0.045 0.000 0.946 352 D HN -0.027 nan 8.370 nan 0.000 0.505 353 R N 1.291 121.807 120.500 0.026 0.000 2.641 353 R HA 0.323 4.664 4.340 0.001 0.000 0.269 353 R C -2.353 173.943 176.300 -0.007 0.000 1.074 353 R CA -1.803 54.300 56.100 0.006 0.000 1.133 353 R CB -0.710 29.588 30.300 -0.003 0.000 1.029 353 R HN 0.067 nan 8.270 nan 0.000 0.488 354 P HA 0.058 nan 4.420 nan 0.000 0.267 354 P C 0.692 177.973 177.300 -0.032 0.000 1.205 354 P CA 0.682 63.769 63.100 -0.023 0.000 0.765 354 P CB 0.468 32.156 31.700 -0.020 0.000 0.828 355 G N 1.382 110.162 108.800 -0.033 0.000 2.217 355 G HA2 -0.225 3.735 3.960 0.001 0.000 0.246 355 G HA3 -0.225 3.735 3.960 0.001 0.000 0.246 355 G C 0.103 174.984 174.900 -0.033 0.000 0.990 355 G CA -0.159 44.920 45.100 -0.036 0.000 0.627 355 G HN 0.538 nan 8.290 nan 0.000 0.522 356 V N 2.224 122.125 119.914 -0.023 0.000 2.529 356 V HA 0.313 4.434 4.120 0.001 0.000 0.292 356 V C 1.829 177.927 176.094 0.007 0.000 1.028 356 V CA 0.627 62.927 62.300 -0.001 0.000 1.074 356 V CB 1.279 33.121 31.823 0.032 0.000 0.958 356 V HN 0.320 nan 8.190 nan 0.000 0.481 357 L N 3.253 124.488 121.223 0.021 0.000 2.189 357 L HA 0.082 4.422 4.340 0.001 0.000 0.199 357 L C 1.570 178.517 176.870 0.129 0.000 1.074 357 L CA 0.450 55.315 54.840 0.042 0.000 0.783 357 L CB -0.218 41.852 42.059 0.019 0.000 0.955 357 L HN 0.607 nan 8.230 nan 0.000 0.460 358 Q N 1.233 121.090 119.800 0.095 0.000 2.800 358 Q HA -0.079 4.262 4.340 0.001 0.000 0.261 358 Q C 1.177 177.256 176.000 0.132 0.000 1.093 358 Q CA 0.120 55.983 55.803 0.099 0.000 0.943 358 Q CB -0.352 28.415 28.738 0.049 0.000 1.591 358 Q HN 0.687 nan 8.270 nan 0.000 0.429 359 H N -1.393 117.689 119.070 0.020 0.000 2.357 359 H HA -0.208 4.349 4.556 0.001 0.000 0.296 359 H C 1.993 177.340 175.328 0.033 0.000 1.108 359 H CA 1.496 57.561 56.048 0.029 0.000 1.273 359 H CB 0.098 29.873 29.762 0.021 0.000 1.367 359 H HN 0.087 nan 8.280 nan 0.000 0.498 360 R N 1.152 121.483 120.500 -0.280 0.000 2.062 360 R HA -0.035 4.306 4.340 0.001 0.000 0.229 360 R C 2.474 178.720 176.300 -0.089 0.000 1.128 360 R CA 1.346 57.303 56.100 -0.238 0.000 0.960 360 R CB -0.641 29.486 30.300 -0.289 0.000 0.855 360 R HN 0.340 nan 8.270 nan 0.000 0.432 361 V N -0.174 119.710 119.914 -0.049 0.000 2.231 361 V HA -0.272 3.849 4.120 0.001 0.000 0.248 361 V C 2.329 178.433 176.094 0.017 0.000 1.054 361 V CA 2.077 64.367 62.300 -0.016 0.000 1.015 361 V CB -0.739 31.093 31.823 0.014 0.000 0.638 361 V HN 0.129 nan 8.190 nan 0.000 0.444 362 V N 0.733 120.696 119.914 0.082 0.000 2.332 362 V HA -0.336 3.785 4.120 0.001 0.000 0.248 362 V C 2.340 178.514 176.094 0.134 0.000 1.055 362 V CA 2.546 64.952 62.300 0.178 0.000 1.038 362 V CB -0.834 31.117 31.823 0.213 0.000 0.651 362 V HN 0.696 nan 8.190 nan 0.000 0.450 363 D N -0.823 119.624 120.400 0.077 0.000 2.144 363 D HA -0.191 4.450 4.640 0.001 0.000 0.199 363 D C 2.245 178.551 176.300 0.010 0.000 0.984 363 D CA 1.055 55.089 54.000 0.055 0.000 0.834 363 D CB -0.010 40.806 40.800 0.027 0.000 0.955 363 D HN 0.330 nan 8.370 nan 0.000 0.465 364 Q N -0.128 119.650 119.800 -0.036 0.000 2.119 364 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 364 Q C 2.549 178.451 176.000 -0.164 0.000 0.972 364 Q CA 0.652 56.402 55.803 -0.088 0.000 0.847 364 Q CB -0.308 28.370 28.738 -0.100 0.000 0.903 364 Q HN 0.443 nan 8.270 nan 0.000 0.433 365 L N 0.463 121.570 121.223 -0.193 0.000 2.056 365 L HA -0.198 4.142 4.340 0.001 0.000 0.207 365 L C 2.726 179.459 176.870 -0.228 0.000 1.078 365 L CA 1.210 55.800 54.840 -0.416 0.000 0.749 365 L CB -0.424 41.355 42.059 -0.466 0.000 0.901 365 L HN 0.289 nan 8.230 nan 0.000 0.433 366 Q N 0.072 119.914 119.800 0.069 0.000 2.061 366 Q HA -0.285 4.055 4.340 0.001 0.000 0.204 366 Q C 2.172 178.258 176.000 0.144 0.000 0.984 366 Q CA 1.874 57.823 55.803 0.243 0.000 0.846 366 Q CB -0.021 28.855 28.738 0.230 0.000 0.902 366 Q HN 0.446 nan 8.270 nan 0.000 0.421 367 E N -0.486 119.736 120.200 0.038 0.000 2.077 367 E HA -0.226 4.125 4.350 0.001 0.000 0.193 367 E C 1.989 178.569 176.600 -0.033 0.000 0.989 367 E CA 0.966 57.379 56.400 0.023 0.000 0.800 367 E CB 0.198 29.894 29.700 -0.006 0.000 0.746 367 E HN 0.348 nan 8.360 nan 0.000 0.452 368 Q N -0.437 119.261 119.800 -0.171 0.000 2.167 368 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 368 Q C 1.988 177.842 176.000 -0.244 0.000 0.970 368 Q CA 1.083 56.721 55.803 -0.276 0.000 0.855 368 Q CB -0.376 28.081 28.738 -0.469 0.000 0.911 368 Q HN 0.410 nan 8.270 nan 0.000 0.438 369 F N 0.431 120.331 119.950 -0.084 0.000 2.186 369 F HA -0.128 4.400 4.527 0.001 0.000 0.299 369 F C 2.362 178.200 175.800 0.063 0.000 1.090 369 F CA 0.701 58.691 58.000 -0.016 0.000 1.307 369 F CB -0.228 38.779 39.000 0.012 0.000 1.019 369 F HN 0.064 nan 8.300 nan 0.000 0.489 370 A N 0.406 123.390 122.820 0.274 0.000 1.898 370 A HA -0.131 4.190 4.320 0.001 0.000 0.216 370 A C 2.110 179.787 177.584 0.156 0.000 1.181 370 A CA 1.422 53.651 52.037 0.319 0.000 0.620 370 A CB -1.001 18.205 19.000 0.343 0.000 0.819 370 A HN 0.376 nan 8.150 nan 0.000 0.442 371 I N -0.408 120.183 120.570 0.035 0.000 2.226 371 I HA -0.215 3.956 4.170 0.001 0.000 0.245 371 I C 2.566 178.642 176.117 -0.068 0.000 1.100 371 I CA 1.703 62.955 61.300 -0.080 0.000 1.374 371 I CB -0.410 37.547 38.000 -0.071 0.000 1.057 371 I HN 0.245 nan 8.210 nan 0.000 0.413 372 T N 1.028 115.585 114.554 0.005 0.000 2.708 372 T HA -0.179 4.171 4.350 0.001 0.000 0.266 372 T C 1.847 176.612 174.700 0.107 0.000 1.037 372 T CA 1.331 63.464 62.100 0.054 0.000 1.146 372 T CB -0.338 68.579 68.868 0.082 0.000 0.865 372 T HN 0.178 nan 8.240 nan 0.000 0.435 373 L N 1.596 122.905 121.223 0.143 0.000 1.989 373 L HA -0.036 4.305 4.340 0.001 0.000 0.211 373 L C 2.360 179.300 176.870 0.118 0.000 1.071 373 L CA 1.967 56.925 54.840 0.196 0.000 0.749 373 L CB -0.644 41.601 42.059 0.310 0.000 0.890 373 L HN 0.104 nan 8.230 nan 0.000 0.431 374 K N -1.049 119.220 120.400 -0.218 0.000 2.032 374 K HA -0.178 4.143 4.320 0.001 0.000 0.209 374 K C 2.035 178.518 176.600 -0.196 0.000 1.048 374 K CA 1.861 57.824 56.287 -0.540 0.000 0.927 374 K CB -0.169 31.660 32.500 -1.119 0.000 0.712 374 K HN 0.435 nan 8.250 nan 0.000 0.441 375 S N -0.059 115.571 115.700 -0.117 0.000 2.356 375 S HA -0.177 4.293 4.470 0.001 0.000 0.223 375 S C 1.604 176.202 174.600 -0.004 0.000 1.032 375 S CA 1.304 59.472 58.200 -0.054 0.000 1.005 375 S CB -0.556 62.627 63.200 -0.029 0.000 0.867 375 S HN 0.454 nan 8.310 nan 0.000 0.449 376 Y N 2.081 122.365 120.300 -0.028 0.000 2.114 376 Y HA -0.207 4.344 4.550 0.001 0.000 0.282 376 Y C 1.939 177.830 175.900 -0.015 0.000 1.165 376 Y CA 1.491 59.593 58.100 0.003 0.000 1.148 376 Y CB -0.433 38.049 38.460 0.036 0.000 0.972 376 Y HN 0.173 nan 8.280 nan 0.000 0.504 377 I N 0.098 120.704 120.570 0.060 0.000 2.286 377 I HA -0.274 3.896 4.170 0.001 0.000 0.248 377 I C 2.235 178.281 176.117 -0.118 0.000 1.115 377 I CA 1.726 63.009 61.300 -0.029 0.000 1.392 377 I CB -0.346 37.703 38.000 0.083 0.000 1.065 377 I HN 0.284 nan 8.210 nan 0.000 0.418 378 E N -0.265 119.877 120.200 -0.096 0.000 2.150 378 E HA -0.178 4.172 4.350 0.001 0.000 0.193 378 E C 1.854 178.387 176.600 -0.112 0.000 0.985 378 E CA 1.111 57.456 56.400 -0.091 0.000 0.814 378 E CB 0.005 29.658 29.700 -0.078 0.000 0.752 378 E HN 0.514 nan 8.360 nan 0.000 0.466 379 C N 0.938 120.143 119.300 -0.159 0.000 2.673 379 C HA 0.221 4.681 4.460 0.001 0.000 0.274 379 C C 1.071 175.934 174.990 -0.211 0.000 1.276 379 C CA -0.248 58.675 59.018 -0.159 0.000 1.701 379 C CB -0.997 26.656 27.740 -0.144 0.000 1.836 379 C HN 0.392 nan 8.230 nan 0.000 0.596 380 N N 0.209 118.751 118.700 -0.262 0.000 1.986 380 N HA 0.056 4.797 4.740 0.001 0.000 0.227 380 N C -0.232 175.199 175.510 -0.131 0.000 1.387 380 N CA -0.056 52.854 53.050 -0.233 0.000 0.810 380 N CB 0.568 38.801 38.487 -0.422 0.000 1.140 380 N HN 0.525 nan 8.380 nan 0.000 0.504 381 R N 1.556 121.983 120.500 -0.123 0.000 2.681 381 R HA 0.256 4.596 4.340 0.001 0.000 0.277 381 R C -1.976 174.343 176.300 0.032 0.000 1.563 381 R CA -1.059 55.003 56.100 -0.064 0.000 1.673 381 R CB 1.177 31.345 30.300 -0.220 0.000 1.258 381 R HN -0.011 nan 8.270 nan 0.000 0.650 382 P HA -0.165 nan 4.420 nan 0.000 0.220 382 P C -0.211 177.107 177.300 0.030 0.000 1.148 382 P CA 0.953 64.064 63.100 0.018 0.000 0.803 382 P CB 0.406 32.110 31.700 0.007 0.000 0.782 383 Q N 1.433 121.285 119.800 0.087 0.000 2.349 383 Q HA 0.044 4.385 4.340 0.001 0.000 0.287 383 Q C -1.347 174.613 176.000 -0.067 0.000 1.044 383 Q CA -0.843 54.969 55.803 0.017 0.000 0.918 383 Q CB -0.583 28.165 28.738 0.017 0.000 1.242 383 Q HN 0.204 nan 8.270 nan 0.000 0.405 384 P HA -0.130 nan 4.420 nan 0.000 0.230 384 P C 0.241 177.439 177.300 -0.171 0.000 1.158 384 P CA 1.143 64.168 63.100 -0.124 0.000 0.769 384 P CB 0.212 31.858 31.700 -0.090 0.000 0.807 385 A N 0.184 122.832 122.820 -0.286 0.000 2.015 385 A HA -0.155 4.166 4.320 0.001 0.000 0.219 385 A C 1.552 178.868 177.584 -0.446 0.000 1.163 385 A CA 1.124 52.914 52.037 -0.412 0.000 0.646 385 A CB -1.301 17.329 19.000 -0.618 0.000 0.806 385 A HN 0.270 nan 8.150 nan 0.000 0.448 386 H N -0.472 118.577 119.070 -0.036 0.000 2.487 386 H HA 0.229 4.785 4.556 0.001 0.000 0.290 386 H C -0.060 175.215 175.328 -0.089 0.000 1.081 386 H CA -0.325 55.698 56.048 -0.041 0.000 1.116 386 H CB -0.192 29.548 29.762 -0.037 0.000 1.560 386 H HN 0.419 nan 8.280 nan 0.000 0.548 387 R N 0.248 120.678 120.500 -0.116 0.000 2.537 387 R HA 0.050 4.391 4.340 0.001 0.000 0.280 387 R C 0.112 176.241 176.300 -0.285 0.000 1.058 387 R CA 0.042 55.901 56.100 -0.402 0.000 1.057 387 R CB 0.149 30.048 30.300 -0.669 0.000 0.973 387 R HN 0.232 nan 8.270 nan 0.000 0.438 388 F N -0.483 119.514 119.950 0.078 0.000 2.973 388 F HA -0.316 4.211 4.527 0.001 0.000 0.299 388 F C 1.318 177.171 175.800 0.088 0.000 0.737 388 F CA 0.011 58.060 58.000 0.082 0.000 1.151 388 F CB -1.398 37.633 39.000 0.052 0.000 1.440 388 F HN 0.490 nan 8.300 nan 0.000 0.367 389 L N 0.621 121.958 121.223 0.190 0.000 1.990 389 L HA -0.216 4.125 4.340 0.001 0.000 0.213 389 L C 2.349 179.314 176.870 0.158 0.000 1.072 389 L CA 2.596 57.528 54.840 0.153 0.000 0.755 389 L CB -0.927 41.200 42.059 0.113 0.000 0.889 389 L HN 0.296 nan 8.230 nan 0.000 0.432 390 F N -0.361 119.630 119.950 0.067 0.000 2.091 390 F HA -0.274 4.253 4.527 0.001 0.000 0.299 390 F C 2.107 177.951 175.800 0.074 0.000 1.103 390 F CA 2.051 60.089 58.000 0.062 0.000 1.228 390 F CB -0.473 38.567 39.000 0.065 0.000 0.984 390 F HN 0.100 nan 8.300 nan 0.000 0.477 391 L N -0.036 121.185 121.223 -0.004 0.000 2.093 391 L HA -0.208 4.133 4.340 0.001 0.000 0.208 391 L C 2.460 179.265 176.870 -0.109 0.000 1.085 391 L CA 1.481 56.252 54.840 -0.114 0.000 0.755 391 L CB -0.697 41.416 42.059 0.089 0.000 0.904 391 L HN 0.099 nan 8.230 nan 0.000 0.435 392 K N 0.233 120.624 120.400 -0.014 0.000 2.097 392 K HA -0.120 4.200 4.320 0.001 0.000 0.206 392 K C 2.054 178.613 176.600 -0.069 0.000 1.049 392 K CA 1.206 57.484 56.287 -0.016 0.000 0.933 392 K CB -0.135 32.386 32.500 0.035 0.000 0.717 392 K HN 0.258 nan 8.250 nan 0.000 0.442 393 I N 0.848 121.352 120.570 -0.110 0.000 2.202 393 I HA -0.274 3.897 4.170 0.001 0.000 0.242 393 I C 2.324 178.349 176.117 -0.154 0.000 1.091 393 I CA 0.924 62.148 61.300 -0.127 0.000 1.368 393 I CB -0.201 37.730 38.000 -0.114 0.000 1.058 393 I HN 0.147 nan 8.210 nan 0.000 0.410 394 M N 0.459 119.878 119.600 -0.301 0.000 2.149 394 M HA -0.179 4.302 4.480 0.001 0.000 0.261 394 M C 2.588 178.819 176.300 -0.115 0.000 1.064 394 M CA 1.954 57.100 55.300 -0.257 0.000 1.102 394 M CB -1.493 30.851 32.600 -0.427 0.000 1.369 394 M HN 0.315 nan 8.290 nan 0.000 0.408 395 A N -0.110 122.652 122.820 -0.096 0.000 1.930 395 A HA -0.123 4.197 4.320 0.001 0.000 0.217 395 A C 2.198 179.795 177.584 0.022 0.000 1.175 395 A CA 1.302 53.320 52.037 -0.031 0.000 0.627 395 A CB -0.424 18.559 19.000 -0.027 0.000 0.815 395 A HN 0.363 nan 8.150 nan 0.000 0.443 396 M N -0.556 119.062 119.600 0.029 0.000 2.229 396 M HA -0.001 4.479 4.480 0.001 0.000 0.264 396 M C 2.052 178.481 176.300 0.216 0.000 1.063 396 M CA 1.119 56.497 55.300 0.130 0.000 1.114 396 M CB -1.232 31.395 32.600 0.043 0.000 1.387 396 M HN 0.398 nan 8.290 nan 0.000 0.420 397 L N -0.819 120.464 121.223 0.100 0.000 2.109 397 L HA -0.162 4.179 4.340 0.001 0.000 0.207 397 L C 2.343 179.242 176.870 0.050 0.000 1.086 397 L CA 1.060 55.946 54.840 0.075 0.000 0.760 397 L CB -0.740 41.339 42.059 0.032 0.000 0.910 397 L HN 0.271 nan 8.230 nan 0.000 0.437 398 T N -1.140 113.438 114.554 0.039 0.000 2.777 398 T HA -0.197 4.153 4.350 0.001 0.000 0.266 398 T C 1.733 176.458 174.700 0.040 0.000 1.040 398 T CA 1.416 63.535 62.100 0.031 0.000 1.141 398 T CB -0.049 68.831 68.868 0.020 0.000 0.868 398 T HN 0.227 nan 8.240 nan 0.000 0.444 399 E N 1.208 121.452 120.200 0.073 0.000 2.077 399 E HA -0.089 4.262 4.350 0.001 0.000 0.193 399 E C 1.977 178.589 176.600 0.019 0.000 0.989 399 E CA 0.754 57.208 56.400 0.089 0.000 0.800 399 E CB -0.635 29.174 29.700 0.182 0.000 0.746 399 E HN 0.292 nan 8.360 nan 0.000 0.452 400 L N 0.987 122.188 121.223 -0.037 0.000 2.083 400 L HA -0.064 4.276 4.340 0.001 0.000 0.209 400 L C 2.413 179.233 176.870 -0.083 0.000 1.083 400 L CA 1.908 56.587 54.840 -0.267 0.000 0.752 400 L CB -0.569 41.305 42.059 -0.309 0.000 0.899 400 L HN 0.124 nan 8.230 nan 0.000 0.433 401 R N -1.319 119.169 120.500 -0.020 0.000 2.115 401 R HA -0.143 4.198 4.340 0.001 0.000 0.230 401 R C 2.490 178.793 176.300 0.004 0.000 1.111 401 R CA 1.332 57.437 56.100 0.009 0.000 0.976 401 R CB -0.231 30.079 30.300 0.017 0.000 0.870 401 R HN 0.538 nan 8.270 nan 0.000 0.445 402 S N 0.252 115.953 115.700 0.001 0.000 2.368 402 S HA -0.072 4.398 4.470 0.001 0.000 0.224 402 S C 1.929 176.522 174.600 -0.011 0.000 1.029 402 S CA 0.936 59.136 58.200 -0.000 0.000 0.988 402 S CB -0.137 63.071 63.200 0.013 0.000 0.838 402 S HN 0.368 nan 8.310 nan 0.000 0.462 403 I N 2.167 122.731 120.570 -0.011 0.000 2.361 403 I HA -0.135 4.036 4.170 0.001 0.000 0.251 403 I C 2.561 178.647 176.117 -0.051 0.000 1.133 403 I CA 1.187 62.486 61.300 -0.000 0.000 1.413 403 I CB -0.465 37.533 38.000 -0.003 0.000 1.073 403 I HN 0.389 nan 8.210 nan 0.000 0.424 404 N N 1.455 120.138 118.700 -0.027 0.000 2.120 404 N HA -0.156 4.585 4.740 0.001 0.000 0.188 404 N C 1.844 177.234 175.510 -0.200 0.000 1.024 404 N CA 1.881 54.815 53.050 -0.194 0.000 0.852 404 N CB -0.122 38.414 38.487 0.082 0.000 1.003 404 N HN 0.315 nan 8.380 nan 0.000 0.424 405 A N 0.426 123.191 122.820 -0.092 0.000 1.877 405 A HA -0.169 4.151 4.320 0.001 0.000 0.216 405 A C 2.155 179.674 177.584 -0.108 0.000 1.186 405 A CA 1.569 53.559 52.037 -0.078 0.000 0.620 405 A CB -0.774 18.201 19.000 -0.041 0.000 0.822 405 A HN 0.524 nan 8.150 nan 0.000 0.443 406 Q N -1.307 118.435 119.800 -0.097 0.000 2.061 406 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 406 Q C 2.204 178.111 176.000 -0.155 0.000 0.984 406 Q CA 1.687 57.434 55.803 -0.093 0.000 0.846 406 Q CB -0.453 28.256 28.738 -0.049 0.000 0.902 406 Q HN 0.903 nan 8.270 nan 0.000 0.421 407 H N 0.155 119.017 119.070 -0.347 0.000 2.353 407 H HA -0.097 4.459 4.556 0.001 0.000 0.300 407 H C 1.653 176.720 175.328 -0.435 0.000 1.090 407 H CA 1.831 57.591 56.048 -0.480 0.000 1.327 407 H CB 0.198 29.316 29.762 -1.073 0.000 1.383 407 H HN 0.178 nan 8.280 nan 0.000 0.508 408 T N 1.509 115.811 114.554 -0.420 0.000 2.788 408 T HA -0.126 4.224 4.350 0.001 0.000 0.268 408 T C 2.080 176.589 174.700 -0.318 0.000 1.044 408 T CA 1.291 63.161 62.100 -0.383 0.000 1.139 408 T CB -0.020 68.761 68.868 -0.145 0.000 0.867 408 T HN 0.355 nan 8.240 nan 0.000 0.454 409 Q N 0.799 120.461 119.800 -0.230 0.000 2.079 409 Q HA 0.064 4.404 4.340 0.001 0.000 0.200 409 Q C 2.488 178.377 176.000 -0.185 0.000 0.974 409 Q CA 1.233 56.937 55.803 -0.164 0.000 0.840 409 Q CB -0.366 28.306 28.738 -0.110 0.000 0.898 409 Q HN 0.465 nan 8.270 nan 0.000 0.430 410 R N 0.187 120.548 120.500 -0.230 0.000 2.083 410 R HA -0.159 4.181 4.340 0.001 0.000 0.237 410 R C 2.329 178.497 176.300 -0.220 0.000 1.137 410 R CA 1.247 57.222 56.100 -0.207 0.000 0.951 410 R CB -0.467 29.697 30.300 -0.227 0.000 0.851 410 R HN 0.166 nan 8.270 nan 0.000 0.434 411 L N 1.118 122.117 121.223 -0.373 0.000 2.012 411 L HA -0.165 4.176 4.340 0.001 0.000 0.210 411 L C 1.877 178.665 176.870 -0.136 0.000 1.073 411 L CA 1.721 56.393 54.840 -0.279 0.000 0.748 411 L CB -0.443 41.261 42.059 -0.592 0.000 0.891 411 L HN 0.178 nan 8.230 nan 0.000 0.431 412 L N -0.978 120.141 121.223 -0.174 0.000 2.083 412 L HA -0.189 4.151 4.340 0.001 0.000 0.209 412 L C 2.794 179.619 176.870 -0.075 0.000 1.083 412 L CA 1.243 56.019 54.840 -0.107 0.000 0.752 412 L CB -0.522 41.478 42.059 -0.098 0.000 0.899 412 L HN 0.252 nan 8.230 nan 0.000 0.433 413 R N 0.162 120.612 120.500 -0.083 0.000 2.073 413 R HA -0.143 4.198 4.340 0.001 0.000 0.234 413 R C 2.298 178.552 176.300 -0.075 0.000 1.134 413 R CA 1.529 57.581 56.100 -0.079 0.000 0.952 413 R CB -0.312 29.937 30.300 -0.085 0.000 0.850 413 R HN 0.302 nan 8.270 nan 0.000 0.433 414 I N 0.112 120.663 120.570 -0.032 0.000 2.252 414 I HA -0.267 3.904 4.170 0.001 0.000 0.245 414 I C 2.565 178.723 176.117 0.069 0.000 1.102 414 I CA 1.129 62.438 61.300 0.015 0.000 1.385 414 I CB -0.192 37.846 38.000 0.065 0.000 1.064 414 I HN 0.153 nan 8.210 nan 0.000 0.414 415 Q N 1.054 120.930 119.800 0.126 0.000 2.167 415 Q HA -0.260 4.080 4.340 0.001 0.000 0.202 415 Q C 1.675 177.658 176.000 -0.029 0.000 0.970 415 Q CA 1.894 57.733 55.803 0.061 0.000 0.855 415 Q CB -0.187 28.506 28.738 -0.076 0.000 0.911 415 Q HN 0.439 nan 8.270 nan 0.000 0.438 416 D N -0.298 120.074 120.400 -0.048 0.000 2.097 416 D HA -0.128 4.513 4.640 0.001 0.000 0.197 416 D C 1.643 177.902 176.300 -0.070 0.000 0.984 416 D CA 1.358 55.324 54.000 -0.057 0.000 0.826 416 D CB -0.100 40.667 40.800 -0.056 0.000 0.973 416 D HN 0.427 nan 8.370 nan 0.000 0.460 417 I N -1.383 119.116 120.570 -0.119 0.000 2.617 417 I HA -0.087 4.084 4.170 0.001 0.000 0.256 417 I C 0.624 176.643 176.117 -0.164 0.000 1.167 417 I CA 0.750 61.943 61.300 -0.178 0.000 1.469 417 I CB 0.029 37.776 38.000 -0.422 0.000 1.098 417 I HN 0.204 nan 8.210 nan 0.000 0.436 418 H N 1.057 119.929 119.070 -0.329 0.000 3.006 418 H HA 0.234 4.790 4.556 0.001 0.000 0.304 418 H C -2.760 172.485 175.328 -0.138 0.000 1.403 418 H CA -1.392 54.412 56.048 -0.407 0.000 1.615 418 H CB 1.277 30.367 29.762 -1.120 0.000 1.935 418 H HN -0.142 nan 8.280 nan 0.000 0.626 419 P HA -0.054 nan 4.420 nan 0.000 0.261 419 P C 0.108 177.417 177.300 0.014 0.000 1.173 419 P CA 0.553 63.596 63.100 -0.095 0.000 0.760 419 P CB -0.032 31.582 31.700 -0.142 0.000 0.783 420 F N 0.861 120.775 119.950 -0.060 0.000 3.020 420 F HA 0.503 5.031 4.527 0.001 0.000 0.392 420 F C 0.290 176.121 175.800 0.051 0.000 1.018 420 F CA -0.542 57.464 58.000 0.009 0.000 1.045 420 F CB -0.401 38.651 39.000 0.085 0.000 1.261 420 F HN 0.206 nan 8.300 nan 0.000 0.549 421 A N 2.716 125.069 122.820 -0.780 0.000 2.462 421 A HA 0.480 4.801 4.320 0.001 0.000 0.243 421 A C 0.798 178.304 177.584 -0.130 0.000 1.076 421 A CA 0.510 52.255 52.037 -0.486 0.000 0.773 421 A CB -0.272 18.477 19.000 -0.420 0.000 1.010 421 A HN 0.525 nan 8.150 nan 0.000 0.493 422 T N 0.480 115.034 114.554 -0.001 0.000 2.788 422 T HA 0.383 4.733 4.350 0.001 0.000 0.287 422 T C -1.909 172.808 174.700 0.028 0.000 1.007 422 T CA -1.122 61.006 62.100 0.047 0.000 1.005 422 T CB 0.382 69.316 68.868 0.110 0.000 1.012 422 T HN 0.336 nan 8.240 nan 0.000 0.530 423 P HA -0.028 nan 4.420 nan 0.000 0.217 423 P C 1.638 178.946 177.300 0.013 0.000 1.150 423 P CA 0.290 63.397 63.100 0.012 0.000 0.832 423 P CB -0.069 31.640 31.700 0.015 0.000 0.787 424 L N -1.601 119.643 121.223 0.036 0.000 2.093 424 L HA -0.045 4.295 4.340 0.001 0.000 0.208 424 L C 2.236 179.080 176.870 -0.043 0.000 1.085 424 L CA 1.830 56.677 54.840 0.012 0.000 0.755 424 L CB -1.097 40.992 42.059 0.050 0.000 0.904 424 L HN -0.124 nan 8.230 nan 0.000 0.435 425 M N -1.183 118.447 119.600 0.050 0.000 2.117 425 M HA -0.241 4.239 4.480 0.001 0.000 0.262 425 M C 2.269 178.590 176.300 0.035 0.000 1.065 425 M CA 1.813 57.165 55.300 0.087 0.000 1.114 425 M CB -0.309 32.472 32.600 0.301 0.000 1.361 425 M HN 0.333 nan 8.290 nan 0.000 0.408 426 Q N -0.005 119.806 119.800 0.020 0.000 2.124 426 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 426 Q C 1.851 177.837 176.000 -0.022 0.000 0.977 426 Q CA 1.437 57.244 55.803 0.006 0.000 0.850 426 Q CB -0.131 28.595 28.738 -0.020 0.000 0.901 426 Q HN 0.578 nan 8.270 nan 0.000 0.429 427 E N 0.448 120.622 120.200 -0.043 0.000 2.072 427 E HA -0.149 4.202 4.350 0.001 0.000 0.191 427 E C 2.031 178.587 176.600 -0.074 0.000 0.985 427 E CA 0.770 57.186 56.400 0.026 0.000 0.801 427 E CB -0.046 29.686 29.700 0.053 0.000 0.750 427 E HN 0.314 nan 8.360 nan 0.000 0.452 428 L N -0.289 120.714 121.223 -0.367 0.000 2.131 428 L HA -0.133 4.208 4.340 0.001 0.000 0.210 428 L C 1.713 178.126 176.870 -0.761 0.000 1.092 428 L CA 1.108 55.515 54.840 -0.721 0.000 0.759 428 L CB -0.116 41.212 42.059 -1.218 0.000 0.903 428 L HN 0.108 nan 8.230 nan 0.000 0.435 429 F N -0.740 119.156 119.950 -0.091 0.000 2.695 429 F HA 0.312 4.840 4.527 0.001 0.000 0.303 429 F C 1.480 177.253 175.800 -0.045 0.000 1.091 429 F CA 0.115 58.072 58.000 -0.070 0.000 1.300 429 F CB 0.160 39.116 39.000 -0.073 0.000 1.071 429 F HN 0.062 nan 8.300 nan 0.000 0.578 430 G N 2.299 111.138 108.800 0.065 0.000 2.353 430 G HA2 -0.283 3.677 3.960 0.001 0.000 0.294 430 G HA3 -0.283 3.677 3.960 0.001 0.000 0.294 430 G C -0.207 174.713 174.900 0.034 0.000 1.077 430 G CA -0.076 45.059 45.100 0.058 0.000 1.098 430 G HN 0.359 nan 8.290 nan 0.000 0.511 445 L N 1.671 122.893 121.223 -0.000 0.000 2.013 445 L HA -0.116 4.225 4.340 0.001 0.000 0.212 445 L C 3.028 179.981 176.870 0.137 0.000 1.073 445 L CA 2.327 57.228 54.840 0.102 0.000 0.753 445 L CB -0.804 41.275 42.059 0.034 0.000 0.890 445 L HN 0.709 nan 8.230 nan 0.000 0.432 446 T N -3.191 111.328 114.554 -0.058 0.000 2.897 446 T HA -0.263 4.088 4.350 0.001 0.000 0.271 446 T C 1.571 176.201 174.700 -0.117 0.000 1.084 446 T CA 1.705 63.688 62.100 -0.196 0.000 1.123 446 T CB -0.194 68.285 68.868 -0.648 0.000 0.865 446 T HN 0.391 nan 8.240 nan 0.000 0.496 447 E N 1.227 121.368 120.200 -0.098 0.000 2.028 447 E HA -0.055 4.295 4.350 0.001 0.000 0.191 447 E C 2.267 178.780 176.600 -0.145 0.000 0.988 447 E CA 0.864 57.207 56.400 -0.095 0.000 0.799 447 E CB 0.049 29.698 29.700 -0.086 0.000 0.755 447 E HN 0.643 nan 8.360 nan 0.000 0.447 448 R N -0.742 119.589 120.500 -0.282 0.000 2.319 448 R HA 0.077 4.417 4.340 0.001 0.000 0.204 448 R C 0.047 175.951 176.300 -0.660 0.000 0.954 448 R CA 0.433 56.254 56.100 -0.466 0.000 1.066 448 R CB -0.013 29.965 30.300 -0.535 0.000 0.991 448 R HN 0.231 nan 8.270 nan 0.000 0.486 449 H N -0.132 118.908 119.070 -0.049 0.000 2.535 449 H HA 0.223 4.780 4.556 0.001 0.000 0.232 449 H C 0.174 175.504 175.328 0.003 0.000 1.405 449 H CA -0.543 55.480 56.048 -0.042 0.000 1.224 449 H CB 0.656 30.380 29.762 -0.063 0.000 1.763 449 H HN 0.052 nan 8.280 nan 0.000 0.529 450 K N 0.544 120.985 120.400 0.067 0.000 2.097 450 K HA -0.084 4.237 4.320 0.001 0.000 0.206 450 K C 1.276 177.936 176.600 0.100 0.000 1.049 450 K CA 1.312 57.658 56.287 0.098 0.000 0.933 450 K CB 0.265 32.794 32.500 0.049 0.000 0.717 450 K HN 0.387 nan 8.250 nan 0.000 0.442 451 I N 1.514 122.122 120.570 0.064 0.000 2.202 451 I HA -0.257 3.914 4.170 0.001 0.000 0.242 451 I C 2.486 178.632 176.117 0.048 0.000 1.091 451 I CA 1.122 62.448 61.300 0.043 0.000 1.368 451 I CB -0.364 37.653 38.000 0.027 0.000 1.058 451 I HN 0.102 nan 8.210 nan 0.000 0.410 452 L N 0.095 121.354 121.223 0.061 0.000 2.012 452 L HA -0.299 4.042 4.340 0.001 0.000 0.210 452 L C 2.843 179.774 176.870 0.102 0.000 1.073 452 L CA 1.652 56.522 54.840 0.049 0.000 0.748 452 L CB -0.772 41.303 42.059 0.026 0.000 0.891 452 L HN 0.348 nan 8.230 nan 0.000 0.431 453 H N 0.253 119.333 119.070 0.016 0.000 2.290 453 H HA -0.229 4.327 4.556 0.001 0.000 0.298 453 H C 2.355 177.687 175.328 0.008 0.000 1.087 453 H CA 2.172 58.228 56.048 0.013 0.000 1.291 453 H CB -0.098 29.675 29.762 0.019 0.000 1.369 453 H HN 0.107 nan 8.280 nan 0.000 0.492 454 R N 0.025 120.497 120.500 -0.046 0.000 2.080 454 R HA -0.125 4.216 4.340 0.001 0.000 0.236 454 R C 2.558 178.815 176.300 -0.073 0.000 1.137 454 R CA 1.867 57.898 56.100 -0.114 0.000 0.943 454 R CB -0.426 29.847 30.300 -0.045 0.000 0.846 454 R HN 0.390 nan 8.270 nan 0.000 0.431 455 L N 0.757 121.966 121.223 -0.022 0.000 2.042 455 L HA -0.235 4.105 4.340 0.001 0.000 0.210 455 L C 2.555 179.420 176.870 -0.008 0.000 1.076 455 L CA 1.329 56.161 54.840 -0.014 0.000 0.749 455 L CB -0.472 41.583 42.059 -0.006 0.000 0.893 455 L HN 0.306 nan 8.230 nan 0.000 0.432 456 L N -0.897 120.335 121.223 0.015 0.000 2.201 456 L HA -0.207 4.133 4.340 0.001 0.000 0.212 456 L C 2.561 179.435 176.870 0.008 0.000 1.105 456 L CA 1.097 55.964 54.840 0.045 0.000 0.775 456 L CB -0.343 41.775 42.059 0.099 0.000 0.913 456 L HN 0.368 nan 8.230 nan 0.000 0.440 457 Q N -0.421 119.344 119.800 -0.059 0.000 2.331 457 Q HA -0.007 4.333 4.340 0.001 0.000 0.203 457 Q C 0.285 176.251 176.000 -0.057 0.000 0.944 457 Q CA 0.175 55.927 55.803 -0.085 0.000 0.892 457 Q CB 0.290 28.911 28.738 -0.195 0.000 0.983 457 Q HN 0.506 nan 8.270 nan 0.000 0.482 458 E N 0.250 120.421 120.200 -0.049 0.000 2.404 458 E HA 0.157 4.508 4.350 0.001 0.000 0.261 458 E C -0.055 176.532 176.600 -0.022 0.000 1.074 458 E CA -0.326 56.054 56.400 -0.035 0.000 0.917 458 E CB 0.606 30.287 29.700 -0.031 0.000 0.965 458 E HN 0.171 nan 8.360 nan 0.000 0.433 459 G N 1.088 109.876 108.800 -0.020 0.000 2.432 459 G HA2 0.239 4.200 3.960 0.001 0.000 0.257 459 G HA3 0.239 4.200 3.960 0.001 0.000 0.257 459 G C -0.043 174.847 174.900 -0.016 0.000 1.238 459 G CA -0.430 44.661 45.100 -0.015 0.000 0.838 459 G HN 0.431 nan 8.290 nan 0.000 0.547 460 S N 0.000 115.691 115.700 -0.015 0.000 2.498 460 S HA 0.000 4.471 4.470 0.001 0.000 0.327 460 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 460 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 460 S HN 0.000 nan 8.310 nan 0.000 0.517