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 3d14_1_A DATA FIRST_RESID 133 DATA SEQUENCE GPLGSXRQWT LEDFDIGRPL GKGKFGNVYL ARERQSKFIL ALKVLFKTQL DATA SEQUENCE EKAGVEHQLR REVEIQSHLR HPNILRLYGY FHDATRVYLI LEYAPLGTVY DATA SEQUENCE RELQKLSRFD EQRTATYITE LANALSYCHS KRVIHRDIKP ENLLLGSNGE DATA SEQUENCE LKIADFGWSV HAPSXXXXXX CGTLDYLPPE MIEGRMHDEK VDLWSLGVLC DATA SEQUENCE YEFLVGMPPF EAHTYQETYR RISRVEFTFP DFVTEGARDL ISRLLKHNAS DATA SEQUENCE QRLTLAEVLE HPWIKANSS 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 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 133 G C 0.000 174.802 174.900 -0.164 0.000 0.946 133 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 134 P HA 0.022 nan 4.420 nan 0.000 0.225 134 P C 1.338 178.593 177.300 -0.075 0.000 1.148 134 P CA 0.580 63.594 63.100 -0.142 0.000 0.779 134 P CB 0.304 31.933 31.700 -0.119 0.000 0.780 135 L N -1.168 119.838 121.223 -0.363 0.000 2.629 135 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 135 L C 1.933 178.821 176.870 0.030 0.000 1.151 135 L CA 0.417 55.093 54.840 -0.273 0.000 0.924 135 L CB -0.448 41.032 42.059 -0.966 0.000 1.137 135 L HN 0.018 nan 8.230 nan 0.000 0.457 136 G N -0.693 108.146 108.800 0.065 0.000 3.044 136 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.223 136 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.223 136 G C 0.823 175.795 174.900 0.121 0.000 1.123 136 G CA 0.274 45.453 45.100 0.133 0.000 0.765 136 G HN 0.372 nan 8.290 nan 0.000 0.546 140 Q N 3.052 122.613 119.800 -0.398 0.000 2.398 140 Q HA 0.293 4.632 4.340 -0.000 0.000 0.251 140 Q C -1.216 174.577 176.000 -0.344 0.000 0.999 140 Q CA -0.466 55.179 55.803 -0.264 0.000 0.874 140 Q CB 0.285 28.930 28.738 -0.155 0.000 1.215 140 Q HN 0.492 nan 8.270 nan 0.000 0.470 141 W N 1.904 123.097 121.300 -0.179 0.000 2.181 141 W HA 0.414 5.074 4.660 -0.000 0.000 0.335 141 W C 1.077 177.161 176.519 -0.726 0.000 1.310 141 W CA 0.766 57.865 57.345 -0.410 0.000 1.226 141 W CB 1.306 30.573 29.460 -0.322 0.000 1.155 141 W HN 0.801 nan 8.180 nan 0.000 0.565 142 T N -0.027 114.228 114.554 -0.498 0.000 2.907 142 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 142 T C 0.128 174.523 174.700 -0.509 0.000 1.066 142 T CA -0.979 60.795 62.100 -0.544 0.000 1.012 142 T CB 1.486 70.210 68.868 -0.240 0.000 1.184 142 T HN 0.316 nan 8.240 nan 0.000 0.522 143 L N 0.576 121.679 121.223 -0.201 0.000 2.131 143 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 143 L C 2.354 179.248 176.870 0.039 0.000 1.092 143 L CA 1.907 56.756 54.840 0.016 0.000 0.759 143 L CB -1.011 41.003 42.059 -0.075 0.000 0.903 143 L HN 0.924 nan 8.230 nan 0.000 0.435 144 E N -0.460 119.707 120.200 -0.055 0.000 2.409 144 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 144 E C 1.417 177.941 176.600 -0.126 0.000 1.024 144 E CA 0.732 57.093 56.400 -0.065 0.000 0.861 144 E CB -0.248 29.408 29.700 -0.073 0.000 0.788 144 E HN 0.500 nan 8.360 nan 0.000 0.521 145 D N -0.716 119.539 120.400 -0.241 0.000 2.363 145 D HA -0.034 4.605 4.640 -0.000 0.000 0.220 145 D C -0.473 175.426 176.300 -0.668 0.000 0.994 145 D CA 0.548 54.266 54.000 -0.470 0.000 0.890 145 D CB 0.092 40.546 40.800 -0.577 0.000 0.906 145 D HN 0.139 nan 8.370 nan 0.000 0.530 146 F N 0.574 120.505 119.950 -0.032 0.000 2.551 146 F HA 0.278 4.805 4.527 -0.000 0.000 0.316 146 F C 0.262 176.045 175.800 -0.028 0.000 1.089 146 F CA -1.279 56.705 58.000 -0.027 0.000 0.915 146 F CB 1.469 40.450 39.000 -0.032 0.000 1.186 146 F HN -0.418 nan 8.300 nan 0.000 0.456 147 D N 2.923 123.420 120.400 0.162 0.000 2.264 147 D HA 0.369 5.009 4.640 -0.000 0.000 0.250 147 D C -0.189 176.163 176.300 0.088 0.000 1.113 147 D CA -0.016 54.037 54.000 0.088 0.000 0.871 147 D CB 1.145 41.976 40.800 0.053 0.000 1.167 147 D HN 0.112 nan 8.370 nan 0.000 0.447 148 I N 1.635 122.228 120.570 0.038 0.000 2.392 148 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 148 I C 1.192 177.315 176.117 0.010 0.000 0.985 148 I CA -0.517 60.784 61.300 0.002 0.000 1.221 148 I CB 1.033 38.980 38.000 -0.088 0.000 1.366 148 I HN 0.310 nan 8.210 nan 0.000 0.467 149 G N 5.534 114.357 108.800 0.039 0.000 3.008 149 G HA2 0.545 4.505 3.960 -0.000 0.000 0.181 149 G HA3 0.545 4.505 3.960 -0.000 0.000 0.181 149 G C -0.194 174.781 174.900 0.125 0.000 1.309 149 G CA -0.622 44.509 45.100 0.051 0.000 1.009 149 G HN 0.634 nan 8.290 nan 0.000 0.584 150 R N -0.279 120.284 120.500 0.105 0.000 2.615 150 R HA 0.474 4.814 4.340 -0.000 0.000 0.270 150 R C -2.801 173.602 176.300 0.172 0.000 1.081 150 R CA -1.192 54.990 56.100 0.137 0.000 1.154 150 R CB -0.451 29.895 30.300 0.077 0.000 1.063 150 R HN 0.132 nan 8.270 nan 0.000 0.519 151 P HA 0.050 nan 4.420 nan 0.000 0.271 151 P C -0.193 177.072 177.300 -0.060 0.000 1.226 151 P CA -0.011 63.032 63.100 -0.095 0.000 0.765 151 P CB 0.594 32.222 31.700 -0.121 0.000 0.835 152 L N 1.636 122.806 121.223 -0.088 0.000 2.249 152 L HA 0.323 4.663 4.340 -0.000 0.000 0.207 152 L C 1.232 178.090 176.870 -0.019 0.000 1.090 152 L CA 0.769 55.606 54.840 -0.004 0.000 0.802 152 L CB -0.194 41.895 42.059 0.049 0.000 0.947 152 L HN 0.548 nan 8.230 nan 0.000 0.453 153 G N -0.728 108.021 108.800 -0.085 0.000 2.601 153 G HA2 0.346 4.305 3.960 -0.000 0.000 0.291 153 G HA3 0.346 4.305 3.960 -0.000 0.000 0.291 153 G C -1.687 173.151 174.900 -0.103 0.000 1.456 153 G CA -0.654 44.408 45.100 -0.063 0.000 0.804 153 G HN -0.306 nan 8.290 nan 0.000 0.499 154 K N -0.200 120.161 120.400 -0.064 0.000 2.156 154 K HA 0.773 5.092 4.320 -0.000 0.000 0.254 154 K C -0.026 176.555 176.600 -0.031 0.000 0.950 154 K CA -0.544 55.712 56.287 -0.051 0.000 0.849 154 K CB 2.329 34.810 32.500 -0.031 0.000 1.100 154 K HN 0.838 nan 8.250 nan 0.000 0.434 155 G N -0.233 108.567 108.800 -0.000 0.000 2.680 155 G HA2 0.422 4.382 3.960 -0.000 0.000 0.290 155 G HA3 0.422 4.382 3.960 -0.000 0.000 0.290 155 G C 0.529 175.456 174.900 0.045 0.000 1.355 155 G CA -0.328 44.792 45.100 0.033 0.000 0.903 155 G HN 0.450 nan 8.290 nan 0.000 0.474 156 K N -0.493 119.946 120.400 0.065 0.000 2.097 156 K HA 0.121 4.440 4.320 -0.000 0.000 0.206 156 K C 1.677 178.213 176.600 -0.106 0.000 1.049 156 K CA 1.714 57.989 56.287 -0.020 0.000 0.933 156 K CB -0.616 31.887 32.500 0.005 0.000 0.717 156 K HN 0.434 nan 8.250 nan 0.000 0.442 157 F N -0.463 119.535 119.950 0.079 0.000 2.727 157 F HA 0.406 4.933 4.527 -0.000 0.000 0.302 157 F C 1.158 177.015 175.800 0.096 0.000 1.097 157 F CA 0.543 58.595 58.000 0.088 0.000 1.330 157 F CB 1.095 40.142 39.000 0.079 0.000 1.084 157 F HN 0.508 nan 8.300 nan 0.000 0.578 158 G N -0.375 108.546 108.800 0.202 0.000 2.350 158 G HA2 0.037 3.997 3.960 -0.000 0.000 0.304 158 G HA3 0.037 3.997 3.960 -0.000 0.000 0.304 158 G C -1.751 173.200 174.900 0.085 0.000 1.421 158 G CA -1.194 44.009 45.100 0.173 0.000 0.934 158 G HN -0.149 nan 8.290 nan 0.000 0.632 159 N N -1.117 117.622 118.700 0.065 0.000 2.508 159 N HA 0.653 5.393 4.740 -0.000 0.000 0.285 159 N C -0.138 175.259 175.510 -0.187 0.000 1.144 159 N CA -0.352 52.630 53.050 -0.114 0.000 0.978 159 N CB 1.893 40.247 38.487 -0.222 0.000 1.180 159 N HN 0.476 nan 8.380 nan 0.000 0.484 160 V N 1.970 121.696 119.914 -0.314 0.000 2.459 160 V HA 0.449 4.568 4.120 -0.000 0.000 0.295 160 V C -0.963 174.903 176.094 -0.380 0.000 1.029 160 V CA -0.646 61.536 62.300 -0.196 0.000 0.874 160 V CB 0.524 32.308 31.823 -0.065 0.000 0.985 160 V HN 0.491 nan 8.190 nan 0.000 0.438 161 Y N 2.848 123.162 120.300 0.024 0.000 2.485 161 Y HA 0.617 5.167 4.550 -0.000 0.000 0.345 161 Y C -0.049 175.837 175.900 -0.024 0.000 0.998 161 Y CA -1.029 57.077 58.100 0.010 0.000 1.059 161 Y CB 1.838 40.307 38.460 0.015 0.000 1.234 161 Y HN 0.531 nan 8.280 nan 0.000 0.461 162 L N 2.513 123.794 121.223 0.096 0.000 2.461 162 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 162 L C -0.183 176.683 176.870 -0.007 0.000 1.197 162 L CA 0.421 55.227 54.840 -0.056 0.000 0.836 162 L CB 0.085 42.046 42.059 -0.164 0.000 1.105 162 L HN 0.777 nan 8.230 nan 0.000 0.477 163 A N 5.299 128.086 122.820 -0.054 0.000 2.587 163 A HA 0.803 5.123 4.320 -0.000 0.000 0.293 163 A C -1.055 176.557 177.584 0.045 0.000 1.087 163 A CA -0.788 51.252 52.037 0.004 0.000 0.692 163 A CB 1.303 20.269 19.000 -0.057 0.000 1.291 163 A HN 0.689 nan 8.150 nan 0.000 0.407 164 R N 1.232 121.814 120.500 0.137 0.000 2.502 164 R HA 0.326 4.666 4.340 -0.000 0.000 0.300 164 R C -1.013 175.434 176.300 0.244 0.000 0.984 164 R CA -0.449 55.742 56.100 0.151 0.000 0.882 164 R CB 1.327 31.666 30.300 0.066 0.000 1.180 164 R HN 0.797 nan 8.270 nan 0.000 0.444 165 E N 3.910 124.270 120.200 0.266 0.000 2.366 165 E HA 0.001 4.351 4.350 -0.000 0.000 0.266 165 E C 0.221 176.830 176.600 0.014 0.000 1.015 165 E CA 0.312 56.758 56.400 0.076 0.000 0.906 165 E CB 0.812 30.556 29.700 0.074 0.000 0.979 165 E HN 0.618 nan 8.360 nan 0.000 0.443 166 R N 3.006 123.458 120.500 -0.080 0.000 2.092 166 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 166 R C 2.038 178.324 176.300 -0.024 0.000 1.119 166 R CA 1.310 57.384 56.100 -0.043 0.000 0.970 166 R CB 0.043 30.299 30.300 -0.073 0.000 0.864 166 R HN 0.473 nan 8.270 nan 0.000 0.440 167 Q N -0.008 119.774 119.800 -0.031 0.000 2.046 167 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 167 Q C 2.106 178.114 176.000 0.014 0.000 0.975 167 Q CA 2.209 58.001 55.803 -0.018 0.000 0.836 167 Q CB 0.140 28.858 28.738 -0.033 0.000 0.896 167 Q HN 0.328 nan 8.270 nan 0.000 0.428 168 S N -1.042 114.686 115.700 0.046 0.000 2.503 168 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 168 S C 0.393 175.057 174.600 0.106 0.000 0.999 168 S CA 0.220 58.469 58.200 0.083 0.000 0.914 168 S CB 0.173 63.443 63.200 0.118 0.000 0.782 168 S HN 0.321 nan 8.310 nan 0.000 0.520 169 K N -0.217 120.239 120.400 0.093 0.000 3.209 169 K HA -0.191 4.129 4.320 -0.000 0.000 0.289 169 K C -0.472 176.195 176.600 0.112 0.000 1.191 169 K CA 0.604 56.939 56.287 0.081 0.000 0.851 169 K CB -2.368 30.158 32.500 0.044 0.000 1.242 169 K HN 0.551 nan 8.250 nan 0.000 0.480 170 F N 2.098 122.058 119.950 0.015 0.000 2.543 170 F HA 0.110 4.637 4.527 -0.000 0.000 0.375 170 F C 0.814 176.628 175.800 0.023 0.000 1.075 170 F CA -0.538 57.471 58.000 0.015 0.000 1.225 170 F CB 0.437 39.434 39.000 -0.006 0.000 1.099 170 F HN -0.079 nan 8.300 nan 0.000 0.561 171 I N 8.096 128.502 120.570 -0.273 0.000 2.441 171 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 171 I C 0.028 176.107 176.117 -0.063 0.000 1.049 171 I CA -0.142 61.066 61.300 -0.153 0.000 1.381 171 I CB 0.441 38.327 38.000 -0.190 0.000 1.409 171 I HN 0.654 nan 8.210 nan 0.000 0.523 172 L N 4.195 125.449 121.223 0.053 0.000 2.485 172 L HA 1.044 5.383 4.340 -0.000 0.000 0.245 172 L C -0.836 176.067 176.870 0.055 0.000 1.137 172 L CA -0.958 53.983 54.840 0.168 0.000 0.954 172 L CB 1.818 44.023 42.059 0.243 0.000 1.560 172 L HN 0.437 nan 8.230 nan 0.000 0.403 173 A N 0.514 123.401 122.820 0.113 0.000 2.374 173 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 173 A C -1.218 176.376 177.584 0.017 0.000 1.094 173 A CA -0.556 51.524 52.037 0.071 0.000 0.765 173 A CB 1.556 20.645 19.000 0.148 0.000 1.268 173 A HN 0.659 nan 8.150 nan 0.000 0.438 174 L N 1.683 122.917 121.223 0.019 0.000 2.356 174 L HA 0.477 4.817 4.340 -0.000 0.000 0.277 174 L C -0.020 176.909 176.870 0.098 0.000 0.996 174 L CA -0.472 54.372 54.840 0.007 0.000 0.822 174 L CB 2.013 44.042 42.059 -0.050 0.000 1.256 174 L HN 0.749 nan 8.230 nan 0.000 0.413 175 K N 2.881 123.312 120.400 0.052 0.000 2.183 175 K HA 0.535 4.855 4.320 -0.000 0.000 0.274 175 K C -1.224 175.373 176.600 -0.006 0.000 1.009 175 K CA -0.545 55.767 56.287 0.043 0.000 0.888 175 K CB 1.664 34.173 32.500 0.015 0.000 1.078 175 K HN 0.324 nan 8.250 nan 0.000 0.459 176 V N 6.513 126.428 119.914 0.003 0.000 2.311 176 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 176 V C -0.472 175.475 176.094 -0.245 0.000 1.022 176 V CA -0.821 61.350 62.300 -0.215 0.000 0.830 176 V CB 0.784 32.575 31.823 -0.054 0.000 1.012 176 V HN 0.633 nan 8.190 nan 0.000 0.452 177 L N 4.608 125.618 121.223 -0.356 0.000 2.322 177 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 177 L C -0.575 176.098 176.870 -0.329 0.000 1.012 177 L CA -0.251 54.496 54.840 -0.156 0.000 0.815 177 L CB 1.403 43.439 42.059 -0.039 0.000 1.295 177 L HN 0.345 nan 8.230 nan 0.000 0.438 178 F N 0.488 120.431 119.950 -0.011 0.000 2.436 178 F HA 0.408 4.934 4.527 -0.000 0.000 0.340 178 F C 1.341 177.146 175.800 0.009 0.000 1.113 178 F CA -0.528 57.462 58.000 -0.017 0.000 1.022 178 F CB 1.528 40.530 39.000 0.003 0.000 1.128 178 F HN 0.439 nan 8.300 nan 0.000 0.466 179 K N 0.756 121.233 120.400 0.127 0.000 2.020 179 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 179 K C 1.780 178.446 176.600 0.109 0.000 1.050 179 K CA 2.180 58.513 56.287 0.077 0.000 0.929 179 K CB -0.292 32.229 32.500 0.035 0.000 0.714 179 K HN 0.693 nan 8.250 nan 0.000 0.443 180 T N 1.365 115.998 114.554 0.132 0.000 2.737 180 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 180 T C 1.864 176.626 174.700 0.104 0.000 1.040 180 T CA 1.211 63.369 62.100 0.097 0.000 1.142 180 T CB -0.117 68.796 68.868 0.074 0.000 0.861 180 T HN 0.243 nan 8.240 nan 0.000 0.456 181 Q N 0.244 120.134 119.800 0.149 0.000 2.083 181 Q HA 0.043 4.383 4.340 -0.000 0.000 0.198 181 Q C 2.447 178.604 176.000 0.263 0.000 0.969 181 Q CA 1.001 56.901 55.803 0.161 0.000 0.838 181 Q CB -0.241 28.601 28.738 0.172 0.000 0.900 181 Q HN 0.525 nan 8.270 nan 0.000 0.436 182 L N 0.263 121.635 121.223 0.250 0.000 2.056 182 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 182 L C 2.239 179.180 176.870 0.118 0.000 1.078 182 L CA 1.071 56.022 54.840 0.185 0.000 0.749 182 L CB -0.353 41.751 42.059 0.076 0.000 0.901 182 L HN 0.166 nan 8.230 nan 0.000 0.433 183 E N 0.651 120.907 120.200 0.093 0.000 2.038 183 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 183 E C 2.556 179.201 176.600 0.074 0.000 1.000 183 E CA 1.853 58.293 56.400 0.066 0.000 0.803 183 E CB -0.195 29.536 29.700 0.052 0.000 0.750 183 E HN 0.498 nan 8.360 nan 0.000 0.448 184 K N 0.687 121.138 120.400 0.086 0.000 2.148 184 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 184 K C 1.975 178.634 176.600 0.098 0.000 1.050 184 K CA 1.329 57.661 56.287 0.076 0.000 0.942 184 K CB -0.654 31.882 32.500 0.060 0.000 0.724 184 K HN 0.222 nan 8.250 nan 0.000 0.446 185 A N -0.615 122.295 122.820 0.150 0.000 2.123 185 A HA 0.448 4.768 4.320 -0.000 0.000 0.214 185 A C 1.951 179.622 177.584 0.144 0.000 1.152 185 A CA 1.068 53.222 52.037 0.195 0.000 0.728 185 A CB -0.525 18.699 19.000 0.373 0.000 0.814 185 A HN 1.606 nan 8.150 nan 0.000 0.464 186 G N -0.637 108.222 108.800 0.099 0.000 2.272 186 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.280 186 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.280 186 G C 0.570 175.494 174.900 0.039 0.000 1.067 186 G CA 0.786 45.925 45.100 0.065 0.000 0.902 186 G HN 1.668 nan 8.290 nan 0.000 0.500 187 V N -3.967 115.947 119.914 0.001 0.000 3.253 187 V HA 0.442 4.561 4.120 -0.000 0.000 0.320 187 V C 1.500 177.517 176.094 -0.128 0.000 1.442 187 V CA 1.086 63.317 62.300 -0.115 0.000 1.097 187 V CB 0.287 31.938 31.823 -0.288 0.000 1.008 187 V HN 0.344 nan 8.190 nan 0.000 0.463 188 E N 0.848 121.027 120.200 -0.036 0.000 2.110 188 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 188 E C 1.908 178.509 176.600 0.003 0.000 0.988 188 E CA 1.905 58.296 56.400 -0.015 0.000 0.804 188 E CB -0.168 29.544 29.700 0.020 0.000 0.745 188 E HN 0.874 nan 8.360 nan 0.000 0.458 189 H N 0.762 119.799 119.070 -0.055 0.000 2.423 189 H HA -0.022 4.534 4.556 -0.000 0.000 0.297 189 H C 1.951 177.228 175.328 -0.085 0.000 1.075 189 H CA 1.428 57.449 56.048 -0.046 0.000 1.342 189 H CB 0.257 30.001 29.762 -0.029 0.000 1.395 189 H HN 0.096 nan 8.280 nan 0.000 0.530 190 Q N -0.630 119.097 119.800 -0.122 0.000 2.119 190 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 190 Q C 2.127 177.940 176.000 -0.312 0.000 0.972 190 Q CA 1.225 56.883 55.803 -0.242 0.000 0.847 190 Q CB -0.012 28.517 28.738 -0.349 0.000 0.903 190 Q HN 0.393 nan 8.270 nan 0.000 0.433 191 L N 0.809 121.859 121.223 -0.288 0.000 2.056 191 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 191 L C 2.403 179.080 176.870 -0.322 0.000 1.078 191 L CA 1.629 56.298 54.840 -0.285 0.000 0.749 191 L CB -0.338 41.610 42.059 -0.185 0.000 0.901 191 L HN 0.034 nan 8.230 nan 0.000 0.433 192 R N -1.226 119.126 120.500 -0.247 0.000 2.091 192 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 192 R C 2.472 178.589 176.300 -0.304 0.000 1.136 192 R CA 1.664 57.614 56.100 -0.251 0.000 0.959 192 R CB -0.115 30.098 30.300 -0.145 0.000 0.856 192 R HN 0.167 nan 8.270 nan 0.000 0.437 193 R N 0.231 120.529 120.500 -0.337 0.000 2.081 193 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 193 R C 2.152 178.346 176.300 -0.177 0.000 1.131 193 R CA 1.779 57.736 56.100 -0.237 0.000 0.960 193 R CB -0.729 29.445 30.300 -0.210 0.000 0.856 193 R HN 0.622 nan 8.270 nan 0.000 0.436 194 E N -0.026 120.044 120.200 -0.217 0.000 2.051 194 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 194 E C 1.936 178.407 176.600 -0.215 0.000 0.991 194 E CA 1.791 58.085 56.400 -0.176 0.000 0.799 194 E CB -0.141 29.446 29.700 -0.189 0.000 0.748 194 E HN 0.285 nan 8.360 nan 0.000 0.449 195 V N 1.253 120.974 119.914 -0.321 0.000 2.343 195 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 195 V C 2.477 178.427 176.094 -0.240 0.000 1.051 195 V CA 2.227 64.316 62.300 -0.353 0.000 1.036 195 V CB -0.684 30.735 31.823 -0.673 0.000 0.654 195 V HN 0.378 nan 8.190 nan 0.000 0.451 196 E N 0.718 120.799 120.200 -0.198 0.000 2.051 196 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 196 E C 1.966 178.520 176.600 -0.076 0.000 0.991 196 E CA 1.764 58.091 56.400 -0.121 0.000 0.799 196 E CB -0.431 29.237 29.700 -0.054 0.000 0.748 196 E HN 0.575 nan 8.360 nan 0.000 0.449 197 I N 0.506 121.041 120.570 -0.059 0.000 2.163 197 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 197 I C 2.531 178.548 176.117 -0.168 0.000 1.085 197 I CA 1.364 62.633 61.300 -0.052 0.000 1.347 197 I CB -0.358 37.559 38.000 -0.139 0.000 1.044 197 I HN 0.235 nan 8.210 nan 0.000 0.408 198 Q N 0.286 119.930 119.800 -0.260 0.000 2.224 198 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 198 Q C 2.408 178.284 176.000 -0.208 0.000 0.970 198 Q CA 1.733 57.367 55.803 -0.282 0.000 0.865 198 Q CB -0.254 28.332 28.738 -0.253 0.000 0.922 198 Q HN 0.626 nan 8.270 nan 0.000 0.445 199 S N -0.169 115.386 115.700 -0.242 0.000 2.442 199 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 199 S C 1.474 175.875 174.600 -0.332 0.000 1.007 199 S CA 0.978 59.002 58.200 -0.294 0.000 0.965 199 S CB -0.240 62.732 63.200 -0.380 0.000 0.773 199 S HN 0.421 nan 8.310 nan 0.000 0.504 200 H N 0.503 119.548 119.070 -0.041 0.000 2.516 200 H HA 0.409 4.965 4.556 -0.000 0.000 0.284 200 H C 0.438 175.784 175.328 0.031 0.000 0.999 200 H CA 0.019 56.063 56.048 -0.007 0.000 1.303 200 H CB -0.029 29.724 29.762 -0.015 0.000 1.452 200 H HN 0.372 nan 8.280 nan 0.000 0.530 201 L N 2.762 124.042 121.223 0.094 0.000 2.360 201 L HA 0.244 4.584 4.340 -0.000 0.000 0.276 201 L C 0.165 177.125 176.870 0.149 0.000 1.121 201 L CA -0.021 54.935 54.840 0.194 0.000 0.845 201 L CB 0.537 42.615 42.059 0.031 0.000 1.143 201 L HN -0.120 nan 8.230 nan 0.000 0.452 202 R N 2.864 123.485 120.500 0.203 0.000 2.539 202 R HA 0.452 4.792 4.340 -0.000 0.000 0.295 202 R C -1.463 174.689 176.300 -0.247 0.000 1.138 202 R CA -0.887 55.211 56.100 -0.004 0.000 0.936 202 R CB 1.745 32.059 30.300 0.023 0.000 1.182 202 R HN 0.667 nan 8.270 nan 0.000 0.459 203 H N 2.436 121.317 119.070 -0.316 0.000 3.086 203 H HA 0.269 4.825 4.556 -0.000 0.000 0.353 203 H C -1.845 173.379 175.328 -0.173 0.000 1.134 203 H CA -1.121 54.690 56.048 -0.395 0.000 1.248 203 H CB 2.434 31.841 29.762 -0.591 0.000 1.878 203 H HN 0.192 nan 8.280 nan 0.000 0.527 204 P HA -0.102 nan 4.420 nan 0.000 0.225 204 P C -0.037 177.283 177.300 0.034 0.000 1.148 204 P CA 0.949 63.972 63.100 -0.128 0.000 0.779 204 P CB 0.423 32.006 31.700 -0.194 0.000 0.780 205 N N -0.190 118.666 118.700 0.261 0.000 2.273 205 N HA 0.208 4.947 4.740 -0.000 0.000 0.231 205 N C 0.214 175.816 175.510 0.153 0.000 1.134 205 N CA 0.043 53.215 53.050 0.204 0.000 0.856 205 N CB 0.861 39.472 38.487 0.207 0.000 1.068 205 N HN 0.290 nan 8.380 nan 0.000 0.510 206 I N 1.190 121.855 120.570 0.159 0.000 2.436 206 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 206 I C -0.306 175.871 176.117 0.100 0.000 1.010 206 I CA -1.019 60.375 61.300 0.156 0.000 1.098 206 I CB 2.353 40.470 38.000 0.195 0.000 1.266 206 I HN -0.189 nan 8.210 nan 0.000 0.434 207 L N 6.844 128.131 121.223 0.106 0.000 2.455 207 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 207 L C 0.391 177.263 176.870 0.003 0.000 1.174 207 L CA 0.192 55.065 54.840 0.055 0.000 0.869 207 L CB 0.057 42.156 42.059 0.066 0.000 1.130 207 L HN 0.452 nan 8.230 nan 0.000 0.474 208 R N 5.365 125.803 120.500 -0.105 0.000 2.491 208 R HA 0.251 4.591 4.340 -0.000 0.000 0.283 208 R C -0.702 175.385 176.300 -0.355 0.000 1.072 208 R CA -0.228 55.673 56.100 -0.332 0.000 1.048 208 R CB 0.403 30.293 30.300 -0.684 0.000 0.983 208 R HN 0.664 nan 8.270 nan 0.000 0.450 209 L N 4.316 125.349 121.223 -0.317 0.000 2.318 209 L HA 0.241 4.581 4.340 -0.000 0.000 0.277 209 L C 0.059 176.802 176.870 -0.213 0.000 1.008 209 L CA -0.460 54.260 54.840 -0.201 0.000 0.846 209 L CB 0.703 42.698 42.059 -0.106 0.000 1.220 209 L HN 0.655 nan 8.230 nan 0.000 0.423 210 Y N 3.970 124.276 120.300 0.009 0.000 2.395 210 Y HA 0.234 4.784 4.550 -0.000 0.000 0.293 210 Y C 1.543 177.480 175.900 0.062 0.000 1.123 210 Y CA 0.776 58.888 58.100 0.020 0.000 1.227 210 Y CB 0.397 38.852 38.460 -0.008 0.000 1.012 210 Y HN 0.668 nan 8.280 nan 0.000 0.552 211 G N -1.214 107.711 108.800 0.209 0.000 2.343 211 G HA2 0.256 4.216 3.960 -0.000 0.000 0.289 211 G HA3 0.256 4.216 3.960 -0.000 0.000 0.289 211 G C -1.944 173.160 174.900 0.339 0.000 1.295 211 G CA -0.597 44.653 45.100 0.251 0.000 0.869 211 G HN 0.171 nan 8.290 nan 0.000 0.522 212 Y N -1.216 119.203 120.300 0.198 0.000 2.615 212 Y HA 0.853 5.403 4.550 -0.000 0.000 0.341 212 Y C -0.855 175.259 175.900 0.356 0.000 1.089 212 Y CA -1.737 56.469 58.100 0.178 0.000 1.049 212 Y CB 2.055 40.542 38.460 0.044 0.000 1.296 212 Y HN 1.233 nan 8.280 nan 0.000 0.470 213 F N -0.285 119.761 119.950 0.160 0.000 2.692 213 F HA 0.833 5.360 4.527 -0.000 0.000 0.320 213 F C -1.418 174.468 175.800 0.142 0.000 1.123 213 F CA -1.204 56.834 58.000 0.062 0.000 0.961 213 F CB 1.599 40.690 39.000 0.152 0.000 1.383 213 F HN 0.830 nan 8.300 nan 0.000 0.483 214 H N -1.714 117.491 119.070 0.225 0.000 2.980 214 H HA 0.715 5.271 4.556 -0.000 0.000 0.367 214 H C -1.692 173.809 175.328 0.289 0.000 1.206 214 H CA -0.760 55.384 56.048 0.160 0.000 1.126 214 H CB 1.864 31.607 29.762 -0.033 0.000 1.838 214 H HN 0.713 nan 8.280 nan 0.000 0.552 215 D N 1.096 121.714 120.400 0.363 0.000 2.577 215 D HA 0.391 5.031 4.640 -0.000 0.000 0.248 215 D C 1.492 177.951 176.300 0.265 0.000 1.181 215 D CA -0.338 53.815 54.000 0.256 0.000 1.083 215 D CB -0.186 40.776 40.800 0.270 0.000 1.198 215 D HN 0.653 nan 8.370 nan 0.000 0.626 216 A N -0.943 121.985 122.820 0.180 0.000 1.902 216 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 216 A C 1.950 179.609 177.584 0.124 0.000 1.181 216 A CA 3.093 55.217 52.037 0.145 0.000 0.623 216 A CB -1.220 17.845 19.000 0.109 0.000 0.818 216 A HN 0.724 nan 8.150 nan 0.000 0.443 217 T N -4.594 110.026 114.554 0.110 0.000 2.975 217 T HA 0.392 4.742 4.350 -0.000 0.000 0.257 217 T C 0.690 175.385 174.700 -0.008 0.000 1.003 217 T CA -0.348 61.808 62.100 0.094 0.000 0.932 217 T CB 0.202 69.162 68.868 0.152 0.000 1.087 217 T HN 0.353 nan 8.240 nan 0.000 0.512 218 R N 0.373 120.805 120.500 -0.113 0.000 2.807 218 R HA 0.779 5.119 4.340 -0.000 0.000 0.276 218 R C -1.665 174.386 176.300 -0.414 0.000 0.979 218 R CA -0.861 54.967 56.100 -0.454 0.000 0.928 218 R CB 2.705 32.524 30.300 -0.801 0.000 1.191 218 R HN 0.030 nan 8.270 nan 0.000 0.471 219 V N 2.212 121.794 119.914 -0.553 0.000 2.555 219 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 219 V C -1.251 174.451 176.094 -0.653 0.000 1.038 219 V CA -0.841 61.221 62.300 -0.396 0.000 0.887 219 V CB 1.457 33.185 31.823 -0.158 0.000 0.991 219 V HN 0.602 nan 8.190 nan 0.000 0.434 220 Y N 4.016 124.041 120.300 -0.457 0.000 2.331 220 Y HA 0.615 5.164 4.550 -0.000 0.000 0.334 220 Y C -0.089 175.578 175.900 -0.388 0.000 0.960 220 Y CA -0.737 57.013 58.100 -0.583 0.000 1.130 220 Y CB 1.573 39.312 38.460 -1.201 0.000 1.164 220 Y HN 0.404 nan 8.280 nan 0.000 0.458 221 L N 5.262 126.448 121.223 -0.062 0.000 2.276 221 L HA 0.459 4.798 4.340 -0.000 0.000 0.286 221 L C -0.401 176.472 176.870 0.004 0.000 1.061 221 L CA -0.536 54.311 54.840 0.012 0.000 0.807 221 L CB 0.936 42.995 42.059 -0.001 0.000 1.177 221 L HN 0.586 nan 8.230 nan 0.000 0.429 222 I N 5.164 125.765 120.570 0.051 0.000 2.301 222 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 222 I C -0.202 176.015 176.117 0.167 0.000 1.046 222 I CA 0.082 61.402 61.300 0.034 0.000 1.282 222 I CB 0.531 38.529 38.000 -0.003 0.000 1.409 222 I HN 0.401 nan 8.210 nan 0.000 0.484 223 L N 5.708 127.031 121.223 0.168 0.000 2.341 223 L HA 0.432 4.772 4.340 -0.000 0.000 0.267 223 L C 0.282 177.355 176.870 0.338 0.000 1.009 223 L CA -0.813 54.144 54.840 0.195 0.000 0.819 223 L CB 2.048 44.174 42.059 0.112 0.000 1.323 223 L HN 0.544 nan 8.230 nan 0.000 0.425 224 E N 1.546 121.932 120.200 0.312 0.000 2.414 224 E HA -0.054 4.295 4.350 -0.000 0.000 0.263 224 E C -1.337 175.436 176.600 0.287 0.000 1.000 224 E CA -0.139 56.489 56.400 0.381 0.000 0.914 224 E CB 0.630 30.461 29.700 0.219 0.000 0.948 224 E HN 0.461 nan 8.360 nan 0.000 0.444 225 Y N 3.202 123.592 120.300 0.150 0.000 2.359 225 Y HA 0.377 4.926 4.550 -0.000 0.000 0.334 225 Y C -0.624 175.307 175.900 0.052 0.000 1.058 225 Y CA -0.743 57.403 58.100 0.076 0.000 1.244 225 Y CB 0.821 39.308 38.460 0.044 0.000 1.187 225 Y HN 0.537 nan 8.280 nan 0.000 0.510 226 A N 9.031 131.709 122.820 -0.236 0.000 2.444 226 A HA 0.377 4.697 4.320 -0.000 0.000 0.332 226 A C -2.133 175.082 177.584 -0.615 0.000 1.430 226 A CA -1.733 50.096 52.037 -0.347 0.000 0.975 226 A CB 0.119 19.046 19.000 -0.121 0.000 1.147 226 A HN 0.754 nan 8.150 nan 0.000 0.524 227 P HA -0.097 nan 4.420 nan 0.000 0.222 227 P C 0.744 177.900 177.300 -0.240 0.000 1.147 227 P CA 0.801 63.456 63.100 -0.741 0.000 0.790 227 P CB 0.233 31.645 31.700 -0.479 0.000 0.780 228 L N -1.919 119.194 121.223 -0.183 0.000 2.628 228 L HA 0.367 4.706 4.340 -0.000 0.000 0.229 228 L C 1.394 178.236 176.870 -0.046 0.000 1.137 228 L CA 0.577 55.367 54.840 -0.084 0.000 0.909 228 L CB -1.018 40.997 42.059 -0.075 0.000 1.137 228 L HN 0.081 nan 8.230 nan 0.000 0.470 229 G N -0.454 108.317 108.800 -0.049 0.000 2.642 229 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.231 229 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.231 229 G C 0.080 174.984 174.900 0.007 0.000 1.338 229 G CA -0.238 44.866 45.100 0.006 0.000 0.883 229 G HN 0.372 nan 8.290 nan 0.000 0.570 230 T N -2.149 112.437 114.554 0.052 0.000 2.913 230 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 230 T C 1.569 176.324 174.700 0.092 0.000 1.008 230 T CA 0.243 62.386 62.100 0.071 0.000 1.067 230 T CB 1.725 70.669 68.868 0.127 0.000 0.996 230 T HN 1.309 nan 8.240 nan 0.000 0.513 231 V N 1.530 121.491 119.914 0.079 0.000 2.515 231 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 231 V C 2.047 178.286 176.094 0.241 0.000 1.058 231 V CA 1.634 64.012 62.300 0.130 0.000 1.064 231 V CB -1.457 30.405 31.823 0.066 0.000 0.675 231 V HN 0.942 nan 8.190 nan 0.000 0.461 232 Y N 1.517 121.881 120.300 0.106 0.000 2.081 232 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 232 Y C 2.762 178.717 175.900 0.092 0.000 1.163 232 Y CA 1.928 60.085 58.100 0.096 0.000 1.135 232 Y CB -0.098 38.398 38.460 0.061 0.000 0.970 232 Y HN 0.056 nan 8.280 nan 0.000 0.498 233 R N 0.424 121.051 120.500 0.213 0.000 2.092 233 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 233 R C 2.251 178.592 176.300 0.068 0.000 1.119 233 R CA 1.510 57.676 56.100 0.111 0.000 0.970 233 R CB -0.809 29.585 30.300 0.156 0.000 0.864 233 R HN 0.577 nan 8.270 nan 0.000 0.440 234 E N 0.604 120.882 120.200 0.130 0.000 2.077 234 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 234 E C 1.852 178.610 176.600 0.264 0.000 0.989 234 E CA 0.817 57.332 56.400 0.192 0.000 0.800 234 E CB 0.028 29.858 29.700 0.218 0.000 0.746 234 E HN 0.032 nan 8.360 nan 0.000 0.452 235 L N 1.248 122.578 121.223 0.179 0.000 2.093 235 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 235 L C 2.221 179.012 176.870 -0.131 0.000 1.085 235 L CA 1.638 56.407 54.840 -0.118 0.000 0.755 235 L CB -0.309 41.587 42.059 -0.273 0.000 0.904 235 L HN 0.140 nan 8.230 nan 0.000 0.435 236 Q N -0.673 119.033 119.800 -0.156 0.000 2.096 236 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 236 Q C 2.223 178.192 176.000 -0.052 0.000 0.982 236 Q CA 1.979 57.698 55.803 -0.141 0.000 0.850 236 Q CB -0.214 28.422 28.738 -0.170 0.000 0.901 236 Q HN 0.495 nan 8.270 nan 0.000 0.422 237 K N 0.785 121.182 120.400 -0.005 0.000 2.031 237 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 237 K C 1.801 178.418 176.600 0.028 0.000 1.049 237 K CA 0.881 57.180 56.287 0.020 0.000 0.939 237 K CB 0.088 32.612 32.500 0.041 0.000 0.717 237 K HN 0.161 nan 8.250 nan 0.000 0.438 238 L N 0.069 121.331 121.223 0.064 0.000 2.509 238 L HA 0.014 4.354 4.340 -0.000 0.000 0.222 238 L C 1.591 178.468 176.870 0.013 0.000 1.123 238 L CA 0.501 55.387 54.840 0.076 0.000 0.856 238 L CB 0.237 42.420 42.059 0.207 0.000 0.985 238 L HN 0.393 nan 8.230 nan 0.000 0.456 239 S N 0.380 116.056 115.700 -0.040 0.000 1.619 239 S HA -0.284 4.186 4.470 -0.000 0.000 0.235 239 S C 0.638 175.156 174.600 -0.137 0.000 0.805 239 S CA 1.965 60.116 58.200 -0.081 0.000 1.403 239 S CB -0.526 62.639 63.200 -0.058 0.000 1.782 239 S HN 0.695 nan 8.310 nan 0.000 0.524 240 R N -0.341 120.088 120.500 -0.119 0.000 2.739 240 R HA 0.709 5.048 4.340 -0.000 0.000 0.271 240 R C -1.418 174.884 176.300 0.004 0.000 1.010 240 R CA -0.905 55.099 56.100 -0.159 0.000 0.897 240 R CB 0.449 30.693 30.300 -0.094 0.000 1.236 240 R HN 0.186 nan 8.270 nan 0.000 0.466 241 F N 1.122 121.077 119.950 0.008 0.000 2.425 241 F HA 0.248 4.775 4.527 -0.000 0.000 0.331 241 F C 0.465 176.255 175.800 -0.017 0.000 1.085 241 F CA -1.415 56.557 58.000 -0.047 0.000 1.028 241 F CB 1.028 39.958 39.000 -0.117 0.000 1.177 241 F HN 0.656 nan 8.300 nan 0.000 0.487 242 D N 0.263 120.748 120.400 0.141 0.000 2.363 242 D HA 0.035 4.675 4.640 -0.000 0.000 0.240 242 D C 0.688 177.048 176.300 0.100 0.000 1.236 242 D CA -0.208 53.838 54.000 0.076 0.000 0.927 242 D CB 0.484 41.284 40.800 0.001 0.000 1.150 242 D HN 0.642 nan 8.370 nan 0.000 0.458 243 E N -0.517 119.751 120.200 0.113 0.000 2.153 243 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 243 E C 1.756 178.283 176.600 -0.121 0.000 0.988 243 E CA 1.084 57.565 56.400 0.135 0.000 0.811 243 E CB -0.052 29.747 29.700 0.165 0.000 0.746 243 E HN 0.432 nan 8.360 nan 0.000 0.466 244 Q N 0.578 120.291 119.800 -0.146 0.000 2.016 244 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 244 Q C 2.084 177.933 176.000 -0.252 0.000 0.978 244 Q CA 1.339 57.015 55.803 -0.210 0.000 0.833 244 Q CB -0.314 28.321 28.738 -0.173 0.000 0.895 244 Q HN 0.139 nan 8.270 nan 0.000 0.427 245 R N -0.217 120.104 120.500 -0.298 0.000 2.073 245 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 245 R C 1.940 177.898 176.300 -0.570 0.000 1.134 245 R CA 1.843 57.598 56.100 -0.575 0.000 0.952 245 R CB -0.332 29.541 30.300 -0.712 0.000 0.850 245 R HN 0.285 nan 8.270 nan 0.000 0.433 246 T N 0.729 115.183 114.554 -0.165 0.000 2.622 246 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 246 T C 1.851 176.679 174.700 0.214 0.000 1.047 246 T CA 1.666 63.883 62.100 0.194 0.000 1.159 246 T CB -0.459 68.705 68.868 0.493 0.000 0.863 246 T HN 0.491 nan 8.240 nan 0.000 0.422 247 A N 1.162 124.000 122.820 0.030 0.000 1.940 247 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 247 A C 2.542 180.122 177.584 -0.007 0.000 1.176 247 A CA 2.202 54.205 52.037 -0.058 0.000 0.631 247 A CB -1.244 17.474 19.000 -0.470 0.000 0.814 247 A HN 0.521 nan 8.150 nan 0.000 0.446 248 T N -1.102 113.401 114.554 -0.084 0.000 2.737 248 T HA -0.115 4.234 4.350 -0.000 0.000 0.265 248 T C 1.783 176.552 174.700 0.116 0.000 1.038 248 T CA 1.519 63.591 62.100 -0.046 0.000 1.144 248 T CB -0.425 68.355 68.868 -0.148 0.000 0.866 248 T HN 0.497 nan 8.240 nan 0.000 0.434 249 Y N 1.273 121.577 120.300 0.006 0.000 2.165 249 Y HA -0.032 4.518 4.550 -0.000 0.000 0.286 249 Y C 2.452 178.455 175.900 0.171 0.000 1.155 249 Y CA -0.407 57.731 58.100 0.064 0.000 1.164 249 Y CB -0.928 37.541 38.460 0.016 0.000 0.978 249 Y HN 0.165 nan 8.280 nan 0.000 0.513 250 I N -0.532 120.269 120.570 0.386 0.000 2.226 250 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 250 I C 2.177 178.403 176.117 0.182 0.000 1.100 250 I CA 1.535 63.008 61.300 0.287 0.000 1.374 250 I CB -1.643 36.535 38.000 0.296 0.000 1.057 250 I HN 0.179 nan 8.210 nan 0.000 0.413 251 T N 0.829 115.475 114.554 0.153 0.000 2.684 251 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 251 T C 1.801 176.564 174.700 0.105 0.000 1.036 251 T CA 1.613 63.778 62.100 0.108 0.000 1.148 251 T CB -0.223 68.690 68.868 0.075 0.000 0.863 251 T HN 0.425 nan 8.240 nan 0.000 0.436 252 E N 0.442 120.715 120.200 0.122 0.000 2.077 252 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 252 E C 2.160 178.808 176.600 0.080 0.000 0.989 252 E CA 0.561 57.027 56.400 0.109 0.000 0.800 252 E CB -0.182 29.585 29.700 0.112 0.000 0.746 252 E HN 0.149 nan 8.360 nan 0.000 0.452 253 L N 0.981 122.255 121.223 0.085 0.000 2.046 253 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 253 L C 2.267 179.137 176.870 -0.001 0.000 1.077 253 L CA 1.972 56.833 54.840 0.036 0.000 0.747 253 L CB -1.220 40.880 42.059 0.068 0.000 0.896 253 L HN 0.060 nan 8.230 nan 0.000 0.432 254 A N -0.575 122.263 122.820 0.030 0.000 1.930 254 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 254 A C 2.031 179.606 177.584 -0.015 0.000 1.175 254 A CA 1.543 53.584 52.037 0.007 0.000 0.627 254 A CB -0.506 18.523 19.000 0.048 0.000 0.815 254 A HN 0.527 nan 8.150 nan 0.000 0.443 255 N N 0.634 119.344 118.700 0.018 0.000 2.084 255 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 255 N C 1.968 177.377 175.510 -0.169 0.000 1.030 255 N CA 1.658 54.724 53.050 0.026 0.000 0.849 255 N CB -0.668 37.907 38.487 0.148 0.000 1.012 255 N HN 0.445 nan 8.380 nan 0.000 0.423 256 A N 1.385 124.054 122.820 -0.251 0.000 1.883 256 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 256 A C 2.420 179.892 177.584 -0.186 0.000 1.186 256 A CA 1.116 52.906 52.037 -0.411 0.000 0.624 256 A CB -0.836 18.067 19.000 -0.162 0.000 0.822 256 A HN 0.232 nan 8.150 nan 0.000 0.444 257 L N -0.539 120.589 121.223 -0.159 0.000 2.093 257 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 257 L C 2.842 179.481 176.870 -0.385 0.000 1.085 257 L CA 1.227 55.909 54.840 -0.263 0.000 0.755 257 L CB -0.407 41.466 42.059 -0.310 0.000 0.904 257 L HN 0.328 nan 8.230 nan 0.000 0.435 258 S N -0.797 114.781 115.700 -0.204 0.000 2.359 258 S HA -0.265 4.205 4.470 -0.000 0.000 0.224 258 S C 1.869 176.477 174.600 0.014 0.000 1.035 258 S CA 1.549 59.700 58.200 -0.081 0.000 1.018 258 S CB -0.468 62.736 63.200 0.008 0.000 0.876 258 S HN 0.424 nan 8.310 nan 0.000 0.448 259 Y N 1.569 121.807 120.300 -0.103 0.000 2.145 259 Y HA -0.252 4.297 4.550 -0.000 0.000 0.286 259 Y C 2.586 178.488 175.900 0.003 0.000 1.145 259 Y CA 1.095 59.170 58.100 -0.042 0.000 1.148 259 Y CB -0.863 37.534 38.460 -0.105 0.000 0.981 259 Y HN 0.271 nan 8.280 nan 0.000 0.507 260 C N 0.130 119.430 119.300 -0.000 0.000 2.413 260 C HA -0.229 4.230 4.460 -0.000 0.000 0.276 260 C C 2.565 177.608 174.990 0.089 0.000 1.236 260 C CA 1.715 60.750 59.018 0.027 0.000 1.735 260 C CB -1.629 26.248 27.740 0.228 0.000 2.031 260 C HN 0.656 nan 8.230 nan 0.000 0.474 261 H N 0.584 119.644 119.070 -0.016 0.000 2.423 261 H HA -0.123 4.433 4.556 -0.000 0.000 0.297 261 H C 2.498 177.805 175.328 -0.036 0.000 1.075 261 H CA 1.423 57.467 56.048 -0.007 0.000 1.342 261 H CB -0.054 29.723 29.762 0.024 0.000 1.395 261 H HN 0.622 nan 8.280 nan 0.000 0.530 262 S N 0.983 116.717 115.700 0.057 0.000 2.402 262 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 262 S C 1.522 176.076 174.600 -0.076 0.000 1.021 262 S CA 0.766 58.958 58.200 -0.013 0.000 0.974 262 S CB 0.051 63.235 63.200 -0.026 0.000 0.800 262 S HN 0.197 nan 8.310 nan 0.000 0.484 263 K N 1.446 121.750 120.400 -0.159 0.000 2.708 263 K HA 0.229 4.549 4.320 -0.000 0.000 0.219 263 K C -0.017 176.548 176.600 -0.058 0.000 1.068 263 K CA -0.289 55.900 56.287 -0.163 0.000 1.212 263 K CB -0.273 32.039 32.500 -0.313 0.000 0.978 263 K HN 0.396 nan 8.250 nan 0.000 0.475 264 R N 1.146 121.639 120.500 -0.012 0.000 1.869 264 R HA -0.185 4.155 4.340 -0.000 0.000 0.198 264 R C -0.978 175.303 176.300 -0.032 0.000 0.622 264 R CA 0.208 56.319 56.100 0.018 0.000 0.411 264 R CB -1.115 29.215 30.300 0.050 0.000 1.485 264 R HN -0.078 nan 8.270 nan 0.000 0.558 265 V N 5.201 125.087 119.914 -0.047 0.000 2.444 265 V HA 0.381 4.500 4.120 -0.000 0.000 0.294 265 V C 0.301 176.445 176.094 0.084 0.000 1.022 265 V CA -0.719 61.525 62.300 -0.093 0.000 0.850 265 V CB 1.906 33.696 31.823 -0.055 0.000 0.992 265 V HN 0.269 nan 8.190 nan 0.000 0.426 266 I N 4.026 124.614 120.570 0.029 0.000 2.331 266 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 266 I C 1.393 177.612 176.117 0.171 0.000 0.998 266 I CA -0.522 60.840 61.300 0.105 0.000 1.267 266 I CB 1.038 39.059 38.000 0.035 0.000 1.386 266 I HN 0.705 nan 8.210 nan 0.000 0.476 267 H N 7.129 126.285 119.070 0.143 0.000 2.307 267 H HA -0.002 4.554 4.556 -0.000 0.000 0.303 267 H C 1.029 176.373 175.328 0.027 0.000 1.073 267 H CA 1.770 57.835 56.048 0.028 0.000 1.338 267 H CB 0.426 30.136 29.762 -0.086 0.000 1.389 267 H HN 0.627 nan 8.280 nan 0.000 0.503 268 R N -0.687 119.934 120.500 0.202 0.000 3.922 268 R HA -0.191 4.149 4.340 -0.000 0.000 0.447 268 R C -0.325 176.044 176.300 0.114 0.000 1.035 268 R CA 1.290 57.461 56.100 0.119 0.000 1.289 268 R CB -1.554 28.797 30.300 0.086 0.000 1.906 268 R HN 0.344 nan 8.270 nan 0.000 0.540 269 D N 0.208 120.773 120.400 0.276 0.000 2.837 269 D HA 0.200 4.840 4.640 -0.000 0.000 0.340 269 D C -0.368 176.027 176.300 0.159 0.000 1.451 269 D CA -0.273 53.826 54.000 0.165 0.000 0.798 269 D CB 0.371 41.240 40.800 0.115 0.000 1.169 269 D HN 0.034 nan 8.370 nan 0.000 0.449 270 I N 2.707 123.306 120.570 0.048 0.000 2.517 270 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 270 I C 0.681 176.629 176.117 -0.282 0.000 1.106 270 I CA 0.489 61.671 61.300 -0.196 0.000 1.402 270 I CB -0.279 37.619 38.000 -0.170 0.000 1.399 270 I HN 0.200 nan 8.210 nan 0.000 0.535 271 K N 6.351 126.521 120.400 -0.384 0.000 2.685 271 K HA 0.400 4.720 4.320 -0.000 0.000 0.290 271 K C -3.051 173.356 176.600 -0.323 0.000 1.018 271 K CA -1.259 54.599 56.287 -0.714 0.000 0.860 271 K CB 1.123 32.974 32.500 -1.082 0.000 1.498 271 K HN -0.092 nan 8.250 nan 0.000 0.390 272 P HA -0.209 nan 4.420 nan 0.000 0.218 272 P C 0.800 178.172 177.300 0.120 0.000 1.148 272 P CA 1.347 64.514 63.100 0.111 0.000 0.822 272 P CB 0.110 31.976 31.700 0.277 0.000 0.784 273 E N -0.241 119.982 120.200 0.037 0.000 2.268 273 E HA -0.154 4.195 4.350 -0.000 0.000 0.195 273 E C 0.734 177.315 176.600 -0.031 0.000 0.995 273 E CA 1.065 57.441 56.400 -0.040 0.000 0.836 273 E CB -1.321 28.255 29.700 -0.207 0.000 0.763 273 E HN 0.452 nan 8.360 nan 0.000 0.491 274 N N 0.340 119.011 118.700 -0.048 0.000 2.251 274 N HA 0.201 4.941 4.740 -0.000 0.000 0.217 274 N C -0.580 174.896 175.510 -0.057 0.000 1.124 274 N CA -0.173 52.854 53.050 -0.039 0.000 0.843 274 N CB 0.422 38.890 38.487 -0.031 0.000 1.024 274 N HN 0.012 nan 8.380 nan 0.000 0.501 275 L N 1.492 122.693 121.223 -0.037 0.000 2.349 275 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 275 L C -0.954 175.888 176.870 -0.048 0.000 0.996 275 L CA -0.753 54.056 54.840 -0.052 0.000 0.825 275 L CB 1.383 43.422 42.059 -0.034 0.000 1.243 275 L HN -0.123 nan 8.230 nan 0.000 0.412 276 L N 3.719 124.903 121.223 -0.064 0.000 2.279 276 L HA 0.651 4.990 4.340 -0.000 0.000 0.262 276 L C -0.607 176.199 176.870 -0.105 0.000 1.019 276 L CA -0.406 54.397 54.840 -0.061 0.000 0.823 276 L CB 1.960 44.002 42.059 -0.029 0.000 1.358 276 L HN 0.378 nan 8.230 nan 0.000 0.432 277 L N 0.453 121.614 121.223 -0.104 0.000 2.356 277 L HA 0.685 5.025 4.340 -0.000 0.000 0.277 277 L C 0.424 177.223 176.870 -0.118 0.000 0.996 277 L CA -0.552 54.216 54.840 -0.120 0.000 0.822 277 L CB 1.671 43.662 42.059 -0.114 0.000 1.256 277 L HN 0.698 nan 8.230 nan 0.000 0.413 278 G N 0.116 108.856 108.800 -0.100 0.000 2.621 278 G HA2 0.156 4.116 3.960 -0.000 0.000 0.271 278 G HA3 0.156 4.116 3.960 -0.000 0.000 0.271 278 G C 0.946 175.782 174.900 -0.107 0.000 1.236 278 G CA 0.127 45.164 45.100 -0.105 0.000 0.958 278 G HN 0.626 nan 8.290 nan 0.000 0.512 279 S N -0.600 115.037 115.700 -0.106 0.000 2.392 279 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 279 S C 1.909 176.474 174.600 -0.059 0.000 1.041 279 S CA 2.062 60.210 58.200 -0.087 0.000 1.026 279 S CB -0.285 62.875 63.200 -0.066 0.000 0.845 279 S HN 0.535 nan 8.310 nan 0.000 0.465 280 N N -0.006 118.665 118.700 -0.048 0.000 2.322 280 N HA 0.265 5.005 4.740 -0.000 0.000 0.194 280 N C 0.849 176.339 175.510 -0.033 0.000 1.126 280 N CA 0.779 53.807 53.050 -0.036 0.000 0.845 280 N CB 0.484 38.953 38.487 -0.029 0.000 0.976 280 N HN 0.516 nan 8.380 nan 0.000 0.475 281 G N 0.499 109.276 108.800 -0.039 0.000 2.143 281 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 281 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 281 G C -0.228 174.674 174.900 0.002 0.000 0.981 281 G CA 0.202 45.288 45.100 -0.023 0.000 0.665 281 G HN 0.476 nan 8.290 nan 0.000 0.528 282 E N 0.702 120.892 120.200 -0.017 0.000 2.373 282 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 282 E C 0.489 177.054 176.600 -0.059 0.000 1.032 282 E CA -0.761 55.635 56.400 -0.008 0.000 0.889 282 E CB 1.798 31.493 29.700 -0.008 0.000 0.984 282 E HN 0.600 nan 8.360 nan 0.000 0.425 283 L N 2.076 123.251 121.223 -0.080 0.000 2.380 283 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 283 L C -0.361 176.466 176.870 -0.072 0.000 1.138 283 L CA -0.049 54.688 54.840 -0.172 0.000 0.832 283 L CB 0.385 42.294 42.059 -0.250 0.000 1.124 283 L HN 0.487 nan 8.230 nan 0.000 0.454 284 K N 6.454 126.811 120.400 -0.073 0.000 2.545 284 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 284 K C -0.908 175.682 176.600 -0.018 0.000 0.948 284 K CA -0.596 55.682 56.287 -0.015 0.000 0.827 284 K CB 2.289 34.787 32.500 -0.003 0.000 1.128 284 K HN 0.591 nan 8.250 nan 0.000 0.429 285 I N 2.460 123.031 120.570 0.001 0.000 2.575 285 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 285 I C -0.480 175.672 176.117 0.058 0.000 1.085 285 I CA 0.339 61.615 61.300 -0.040 0.000 1.403 285 I CB 0.672 38.600 38.000 -0.120 0.000 1.409 285 I HN 0.812 nan 8.210 nan 0.000 0.557 286 A N 4.783 127.611 122.820 0.013 0.000 2.530 286 A HA 0.555 4.875 4.320 -0.000 0.000 0.288 286 A C -0.668 176.950 177.584 0.056 0.000 1.172 286 A CA -0.339 51.760 52.037 0.103 0.000 0.733 286 A CB 1.113 20.159 19.000 0.076 0.000 1.320 286 A HN 0.770 nan 8.150 nan 0.000 0.419 287 D N -1.549 118.905 120.400 0.090 0.000 4.248 287 D HA -0.138 4.502 4.640 -0.000 0.000 0.248 287 D C -0.940 175.219 176.300 -0.236 0.000 1.056 287 D CA 0.622 54.629 54.000 0.011 0.000 1.191 287 D CB -1.344 39.486 40.800 0.050 0.000 0.870 287 D HN 0.436 nan 8.370 nan 0.000 0.410 288 F N 0.666 120.534 119.950 -0.137 0.000 2.730 288 F HA 0.383 4.910 4.527 -0.000 0.000 0.295 288 F C 2.214 177.845 175.800 -0.282 0.000 1.143 288 F CA 0.168 58.016 58.000 -0.253 0.000 1.367 288 F CB 0.637 39.541 39.000 -0.161 0.000 0.970 288 F HN 0.370 nan 8.300 nan 0.000 0.514 289 G N -0.684 107.970 108.800 -0.243 0.000 2.471 289 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.219 289 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.219 289 G C 0.867 175.338 174.900 -0.715 0.000 1.125 289 G CA 0.353 45.130 45.100 -0.539 0.000 0.775 289 G HN 0.527 nan 8.290 nan 0.000 0.548 290 W N 0.877 122.081 121.300 -0.160 0.000 3.132 290 W HA 0.488 5.148 4.660 -0.000 0.000 0.364 290 W C 0.678 177.134 176.519 -0.106 0.000 1.129 290 W CA -0.718 56.556 57.345 -0.118 0.000 1.815 290 W CB 0.257 29.652 29.460 -0.109 0.000 1.099 290 W HN -0.106 nan 8.180 nan 0.000 0.605 291 S N 1.095 116.793 115.700 -0.003 0.000 2.576 291 S HA 0.427 4.897 4.470 -0.000 0.000 0.276 291 S C 0.153 174.765 174.600 0.020 0.000 1.339 291 S CA -0.484 57.719 58.200 0.005 0.000 1.039 291 S CB 1.025 64.263 63.200 0.063 0.000 0.902 291 S HN 0.027 nan 8.310 nan 0.000 0.516 292 V N 0.496 120.418 119.914 0.012 0.000 3.160 292 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 292 V C -1.248 174.789 176.094 -0.094 0.000 1.181 292 V CA -1.193 61.119 62.300 0.019 0.000 1.047 292 V CB 1.189 33.061 31.823 0.082 0.000 1.068 292 V HN 0.839 nan 8.190 nan 0.000 0.441 293 H N 0.997 120.077 119.070 0.017 0.000 2.502 293 H HA 0.805 5.360 4.556 -0.000 0.000 0.327 293 H C 0.534 175.847 175.328 -0.025 0.000 1.099 293 H CA 0.719 56.765 56.048 -0.003 0.000 1.323 293 H CB 1.496 31.251 29.762 -0.012 0.000 1.450 293 H HN 1.173 nan 8.280 nan 0.000 0.502 294 A N 4.497 127.347 122.820 0.050 0.000 2.316 294 A HA 0.414 4.734 4.320 -0.000 0.000 0.284 294 A C -1.983 175.593 177.584 -0.014 0.000 1.115 294 A CA -1.300 50.727 52.037 -0.016 0.000 0.812 294 A CB -0.076 18.889 19.000 -0.059 0.000 1.064 294 A HN 0.599 nan 8.150 nan 0.000 0.489 295 P HA 0.492 nan 4.420 nan 0.000 0.282 295 P C -0.187 177.036 177.300 -0.128 0.000 1.287 295 P CA -0.272 62.772 63.100 -0.092 0.000 0.792 295 P CB 1.439 33.086 31.700 -0.088 0.000 1.163 304 G N 0.511 109.302 108.800 -0.016 0.000 2.894 304 G HA2 0.498 4.458 3.960 -0.000 0.000 0.164 304 G HA3 0.498 4.458 3.960 -0.000 0.000 0.164 304 G C -0.178 174.760 174.900 0.064 0.000 1.180 304 G CA 0.824 45.942 45.100 0.030 0.000 0.997 304 G HN 0.759 nan 8.290 nan 0.000 0.572 305 T N -1.094 113.508 114.554 0.080 0.000 2.788 305 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 305 T C 0.820 175.537 174.700 0.029 0.000 0.984 305 T CA -0.297 61.848 62.100 0.075 0.000 0.972 305 T CB 1.137 70.036 68.868 0.053 0.000 1.039 305 T HN 0.268 nan 8.240 nan 0.000 0.530 306 L N 0.724 121.915 121.223 -0.052 0.000 2.591 306 L HA 0.183 4.522 4.340 -0.000 0.000 0.228 306 L C 1.994 178.781 176.870 -0.138 0.000 1.133 306 L CA 0.830 55.588 54.840 -0.137 0.000 0.880 306 L CB -1.120 40.752 42.059 -0.311 0.000 1.033 306 L HN 0.711 nan 8.230 nan 0.000 0.450 307 D N -0.729 119.573 120.400 -0.164 0.000 2.190 307 D HA -0.252 4.387 4.640 -0.000 0.000 0.200 307 D C 1.221 177.252 176.300 -0.449 0.000 0.992 307 D CA 1.713 55.492 54.000 -0.369 0.000 0.854 307 D CB 0.105 40.523 40.800 -0.636 0.000 0.936 307 D HN 0.438 nan 8.370 nan 0.000 0.462 308 Y N -0.187 120.137 120.300 0.040 0.000 2.458 308 Y HA 0.261 4.811 4.550 -0.000 0.000 0.256 308 Y C 0.849 176.824 175.900 0.126 0.000 1.159 308 Y CA -0.277 57.871 58.100 0.081 0.000 1.261 308 Y CB 0.422 38.895 38.460 0.022 0.000 1.119 308 Y HN -0.218 nan 8.280 nan 0.000 0.524 309 L N 3.935 125.205 121.223 0.079 0.000 2.312 309 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 309 L C -2.211 174.400 176.870 -0.432 0.000 1.070 309 L CA -2.151 52.615 54.840 -0.123 0.000 0.805 309 L CB 1.074 43.016 42.059 -0.195 0.000 1.174 309 L HN -0.157 nan 8.230 nan 0.000 0.434 310 P HA 0.197 nan 4.420 nan 0.000 0.274 310 P C -2.378 174.266 177.300 -1.093 0.000 1.246 310 P CA -1.671 60.432 63.100 -1.662 0.000 0.795 310 P CB 0.429 31.400 31.700 -1.216 0.000 1.006 311 P HA -0.224 nan 4.420 nan 0.000 0.216 311 P C 1.604 178.561 177.300 -0.572 0.000 1.154 311 P CA 1.838 64.455 63.100 -0.805 0.000 0.865 311 P CB -0.238 30.926 31.700 -0.895 0.000 0.789 312 E N -0.501 119.376 120.200 -0.538 0.000 2.204 312 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 312 E C 1.808 178.255 176.600 -0.256 0.000 0.990 312 E CA 1.329 57.540 56.400 -0.315 0.000 0.821 312 E CB -1.067 28.500 29.700 -0.223 0.000 0.750 312 E HN 0.307 nan 8.360 nan 0.000 0.477 313 M N 0.849 120.223 119.600 -0.377 0.000 2.193 313 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 313 M C 2.671 178.824 176.300 -0.245 0.000 1.071 313 M CA 1.136 56.220 55.300 -0.361 0.000 1.140 313 M CB -0.332 31.986 32.600 -0.470 0.000 1.369 313 M HN 0.155 nan 8.290 nan 0.000 0.423 314 I N -1.628 118.760 120.570 -0.303 0.000 2.493 314 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 314 I C 1.042 177.125 176.117 -0.058 0.000 1.160 314 I CA 1.510 62.680 61.300 -0.217 0.000 1.445 314 I CB -0.394 37.337 38.000 -0.448 0.000 1.086 314 I HN 0.210 nan 8.210 nan 0.000 0.433 315 E N 1.492 121.620 120.200 -0.119 0.000 2.465 315 E HA 0.199 4.549 4.350 -0.000 0.000 0.191 315 E C 1.272 177.879 176.600 0.012 0.000 1.053 315 E CA 0.394 56.793 56.400 -0.003 0.000 0.869 315 E CB 0.288 29.958 29.700 -0.050 0.000 0.977 315 E HN 0.692 nan 8.360 nan 0.000 0.483 316 G N 2.207 111.006 108.800 -0.002 0.000 2.249 316 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.273 316 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.273 316 G C 0.109 175.032 174.900 0.038 0.000 1.036 316 G CA 0.465 45.581 45.100 0.027 0.000 0.824 316 G HN 0.173 nan 8.290 nan 0.000 0.504 317 R N -1.525 118.989 120.500 0.025 0.000 2.549 317 R HA 0.682 5.022 4.340 -0.000 0.000 0.259 317 R C 0.896 177.247 176.300 0.086 0.000 1.095 317 R CA -1.056 55.062 56.100 0.029 0.000 1.148 317 R CB 0.420 30.712 30.300 -0.013 0.000 1.181 317 R HN 0.255 nan 8.270 nan 0.000 0.571 318 M N 2.594 122.209 119.600 0.025 0.000 2.249 318 M HA -0.010 4.470 4.480 -0.000 0.000 0.340 318 M C -0.557 175.754 176.300 0.017 0.000 1.166 318 M CA 1.057 56.340 55.300 -0.028 0.000 1.115 318 M CB 0.278 32.849 32.600 -0.049 0.000 1.606 318 M HN 0.556 nan 8.290 nan 0.000 0.448 319 H N 1.257 120.296 119.070 -0.052 0.000 3.037 319 H HA 0.672 5.228 4.556 -0.000 0.000 0.355 319 H C -1.782 173.516 175.328 -0.051 0.000 1.263 319 H CA -0.992 55.017 56.048 -0.065 0.000 1.129 319 H CB 1.003 30.714 29.762 -0.085 0.000 1.861 319 H HN 0.686 nan 8.280 nan 0.000 0.546 320 D N 0.407 120.839 120.400 0.053 0.000 2.898 320 D HA 0.075 4.714 4.640 -0.000 0.000 0.266 320 D C 1.007 177.299 176.300 -0.014 0.000 1.173 320 D CA -0.258 53.733 54.000 -0.015 0.000 1.078 320 D CB 0.096 40.870 40.800 -0.043 0.000 1.326 320 D HN 0.541 nan 8.370 nan 0.000 0.622 321 E N -0.050 120.074 120.200 -0.126 0.000 2.209 321 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 321 E C 1.382 177.941 176.600 -0.068 0.000 0.993 321 E CA 1.224 57.440 56.400 -0.306 0.000 0.819 321 E CB -0.345 28.963 29.700 -0.653 0.000 0.745 321 E HN 0.209 nan 8.360 nan 0.000 0.477 322 K N 0.914 121.321 120.400 0.012 0.000 2.360 322 K HA -0.064 4.256 4.320 -0.000 0.000 0.201 322 K C 2.185 178.851 176.600 0.110 0.000 1.046 322 K CA 1.171 57.508 56.287 0.084 0.000 0.945 322 K CB -0.518 32.021 32.500 0.065 0.000 0.750 322 K HN 0.427 nan 8.250 nan 0.000 0.464 323 V N -0.454 119.505 119.914 0.076 0.000 2.392 323 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 323 V C 1.544 177.729 176.094 0.151 0.000 1.059 323 V CA 1.924 64.262 62.300 0.063 0.000 1.051 323 V CB -0.407 31.407 31.823 -0.015 0.000 0.658 323 V HN 0.042 nan 8.190 nan 0.000 0.455 324 D N 0.279 120.787 120.400 0.181 0.000 2.219 324 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 324 D C 2.170 178.576 176.300 0.178 0.000 0.970 324 D CA 1.011 55.133 54.000 0.203 0.000 0.851 324 D CB -0.089 40.897 40.800 0.310 0.000 0.943 324 D HN 0.365 nan 8.370 nan 0.000 0.488 325 L N 0.051 121.393 121.223 0.199 0.000 2.072 325 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 325 L C 2.315 179.278 176.870 0.155 0.000 1.079 325 L CA 0.997 55.932 54.840 0.158 0.000 0.752 325 L CB -1.105 41.050 42.059 0.160 0.000 0.906 325 L HN 0.325 nan 8.230 nan 0.000 0.436 326 W N 1.146 122.452 121.300 0.010 0.000 2.333 326 W HA -0.238 4.422 4.660 -0.000 0.000 0.316 326 W C 2.405 178.916 176.519 -0.013 0.000 1.215 326 W CA 1.887 59.222 57.345 -0.016 0.000 1.278 326 W CB -0.308 29.122 29.460 -0.051 0.000 1.154 326 W HN 0.129 nan 8.180 nan 0.000 0.486 327 S N 1.287 117.149 115.700 0.270 0.000 2.382 327 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 327 S C 1.713 176.319 174.600 0.010 0.000 1.027 327 S CA 1.434 59.738 58.200 0.174 0.000 0.991 327 S CB -0.778 62.525 63.200 0.172 0.000 0.823 327 S HN 0.242 nan 8.310 nan 0.000 0.469 328 L N 2.070 123.290 121.223 -0.005 0.000 2.042 328 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 328 L C 2.290 179.090 176.870 -0.116 0.000 1.076 328 L CA 1.928 56.737 54.840 -0.051 0.000 0.749 328 L CB -1.275 40.782 42.059 -0.004 0.000 0.893 328 L HN 0.320 nan 8.230 nan 0.000 0.432 329 G N -1.417 107.284 108.800 -0.164 0.000 2.418 329 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 329 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 329 G C 1.540 176.246 174.900 -0.323 0.000 1.158 329 G CA 1.018 45.966 45.100 -0.253 0.000 0.771 329 G HN 0.327 nan 8.290 nan 0.000 0.545 330 V N 0.816 120.503 119.914 -0.378 0.000 2.343 330 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 330 V C 2.870 178.843 176.094 -0.202 0.000 1.051 330 V CA 1.374 63.468 62.300 -0.342 0.000 1.036 330 V CB -0.431 31.271 31.823 -0.201 0.000 0.654 330 V HN 0.328 nan 8.190 nan 0.000 0.451 331 L N -0.838 120.256 121.223 -0.215 0.000 2.056 331 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 331 L C 2.691 179.162 176.870 -0.665 0.000 1.078 331 L CA 1.794 56.341 54.840 -0.489 0.000 0.749 331 L CB -0.547 41.168 42.059 -0.573 0.000 0.901 331 L HN 0.497 nan 8.230 nan 0.000 0.433 332 C N -0.826 118.277 119.300 -0.328 0.000 2.413 332 C HA -0.275 4.185 4.460 -0.000 0.000 0.276 332 C C 2.796 177.765 174.990 -0.035 0.000 1.236 332 C CA 0.973 59.929 59.018 -0.104 0.000 1.735 332 C CB -0.711 26.998 27.740 -0.051 0.000 2.031 332 C HN 0.585 nan 8.230 nan 0.000 0.474 333 Y N 1.413 121.590 120.300 -0.205 0.000 2.114 333 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 333 Y C 2.489 178.320 175.900 -0.115 0.000 1.143 333 Y CA 2.493 60.491 58.100 -0.170 0.000 1.135 333 Y CB -0.725 37.526 38.460 -0.349 0.000 0.980 333 Y HN 0.475 nan 8.280 nan 0.000 0.499 334 E N -0.681 119.576 120.200 0.095 0.000 2.085 334 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 334 E C 2.029 178.683 176.600 0.091 0.000 0.994 334 E CA 1.470 57.915 56.400 0.075 0.000 0.801 334 E CB -0.328 29.405 29.700 0.055 0.000 0.743 334 E HN 0.432 nan 8.360 nan 0.000 0.453 335 F N 0.724 120.670 119.950 -0.006 0.000 2.126 335 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 335 F C 2.196 177.960 175.800 -0.061 0.000 1.096 335 F CA 0.969 58.934 58.000 -0.058 0.000 1.255 335 F CB -0.793 38.359 39.000 0.253 0.000 0.997 335 F HN 0.105 nan 8.300 nan 0.000 0.479 336 L N -1.407 119.934 121.223 0.197 0.000 2.209 336 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 336 L C 2.106 179.070 176.870 0.157 0.000 1.094 336 L CA 0.463 55.400 54.840 0.162 0.000 0.790 336 L CB -0.426 41.697 42.059 0.108 0.000 0.932 336 L HN -0.091 nan 8.230 nan 0.000 0.447 337 V N -1.108 118.811 119.914 0.008 0.000 2.949 337 V HA 0.253 4.373 4.120 -0.000 0.000 0.245 337 V C 1.664 177.795 176.094 0.062 0.000 1.086 337 V CA 1.118 63.445 62.300 0.045 0.000 1.097 337 V CB 0.302 31.909 31.823 -0.359 0.000 0.762 337 V HN 0.606 nan 8.190 nan 0.000 0.470 338 G N 0.875 109.673 108.800 -0.005 0.000 2.195 338 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 338 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 338 G C 0.139 175.032 174.900 -0.011 0.000 0.990 338 G CA 0.277 45.353 45.100 -0.039 0.000 0.639 338 G HN 0.649 nan 8.290 nan 0.000 0.514 339 M N -1.219 118.403 119.600 0.036 0.000 2.520 339 M HA 0.764 5.244 4.480 -0.000 0.000 0.283 339 M C -3.211 173.134 176.300 0.075 0.000 1.237 339 M CA -2.376 52.946 55.300 0.037 0.000 0.885 339 M CB 2.536 35.142 32.600 0.010 0.000 1.727 339 M HN -0.073 nan 8.290 nan 0.000 0.468 340 P HA 0.296 nan 4.420 nan 0.000 0.276 340 P C -2.353 174.664 177.300 -0.472 0.000 1.244 340 P CA -1.156 61.817 63.100 -0.212 0.000 0.801 340 P CB 0.097 31.581 31.700 -0.360 0.000 1.006 341 P HA -0.029 nan 4.420 nan 0.000 0.223 341 P C 0.476 177.040 177.300 -1.227 0.000 1.151 341 P CA 1.341 63.434 63.100 -1.679 0.000 0.787 341 P CB -0.145 29.875 31.700 -2.801 0.000 0.788 342 F N -0.690 118.989 119.950 -0.452 0.000 2.639 342 F HA 0.269 4.796 4.527 -0.000 0.000 0.302 342 F C 1.142 176.808 175.800 -0.224 0.000 1.097 342 F CA -1.027 56.805 58.000 -0.280 0.000 1.294 342 F CB -0.468 38.390 39.000 -0.236 0.000 1.027 342 F HN -0.174 nan 8.300 nan 0.000 0.550 343 E N 2.308 122.415 120.200 -0.155 0.000 2.502 343 E HA 0.327 4.677 4.350 -0.000 0.000 0.261 343 E C -0.258 176.276 176.600 -0.109 0.000 0.974 343 E CA 0.376 56.699 56.400 -0.129 0.000 0.936 343 E CB 0.840 30.456 29.700 -0.140 0.000 0.926 343 E HN 0.315 nan 8.360 nan 0.000 0.459 344 A N 4.374 127.129 122.820 -0.108 0.000 2.610 344 A HA 0.322 4.642 4.320 -0.000 0.000 0.291 344 A C 0.008 177.518 177.584 -0.123 0.000 1.086 344 A CA -0.616 51.350 52.037 -0.118 0.000 0.677 344 A CB 0.814 19.802 19.000 -0.020 0.000 1.278 344 A HN 0.784 nan 8.150 nan 0.000 0.414 345 H N 0.318 119.406 119.070 0.030 0.000 2.546 345 H HA 0.026 4.581 4.556 -0.000 0.000 0.277 345 H C 0.796 176.153 175.328 0.048 0.000 1.004 345 H CA 1.852 57.921 56.048 0.035 0.000 1.231 345 H CB 0.104 29.883 29.762 0.029 0.000 1.382 345 H HN 0.789 nan 8.280 nan 0.000 0.580 346 T N -4.046 110.599 114.554 0.152 0.000 2.900 346 T HA 0.141 4.491 4.350 -0.000 0.000 0.295 346 T C 0.806 175.597 174.700 0.152 0.000 1.044 346 T CA -0.961 61.226 62.100 0.145 0.000 0.995 346 T CB 1.799 70.744 68.868 0.128 0.000 1.072 346 T HN 0.110 nan 8.240 nan 0.000 0.473 347 Y N 2.044 122.366 120.300 0.037 0.000 2.165 347 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 347 Y C 2.488 178.424 175.900 0.060 0.000 1.155 347 Y CA 1.863 59.986 58.100 0.039 0.000 1.164 347 Y CB -0.173 38.299 38.460 0.019 0.000 0.978 347 Y HN 0.721 nan 8.280 nan 0.000 0.513 348 Q N 0.178 120.148 119.800 0.284 0.000 2.124 348 Q HA -0.205 4.134 4.340 -0.000 0.000 0.202 348 Q C 2.153 178.219 176.000 0.110 0.000 0.977 348 Q CA 1.902 57.810 55.803 0.174 0.000 0.850 348 Q CB -0.253 28.555 28.738 0.117 0.000 0.901 348 Q HN 0.567 nan 8.270 nan 0.000 0.429 349 E N -0.411 119.843 120.200 0.090 0.000 2.072 349 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 349 E C 1.690 178.317 176.600 0.045 0.000 0.982 349 E CA 1.720 58.161 56.400 0.068 0.000 0.803 349 E CB -0.299 29.441 29.700 0.066 0.000 0.755 349 E HN 0.265 nan 8.360 nan 0.000 0.453 350 T N -0.105 114.456 114.554 0.012 0.000 2.720 350 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 350 T C 1.431 176.066 174.700 -0.110 0.000 1.037 350 T CA 1.515 63.592 62.100 -0.039 0.000 1.144 350 T CB -0.688 68.130 68.868 -0.083 0.000 0.864 350 T HN 0.335 nan 8.240 nan 0.000 0.444 351 Y N 1.993 122.137 120.300 -0.260 0.000 2.097 351 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 351 Y C 2.786 178.583 175.900 -0.173 0.000 1.152 351 Y CA 1.890 59.825 58.100 -0.275 0.000 1.136 351 Y CB -0.147 38.149 38.460 -0.272 0.000 0.975 351 Y HN -0.013 nan 8.280 nan 0.000 0.498 352 R N 0.267 120.854 120.500 0.145 0.000 2.083 352 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 352 R C 2.349 178.641 176.300 -0.013 0.000 1.137 352 R CA 1.952 58.105 56.100 0.087 0.000 0.951 352 R CB -0.230 30.122 30.300 0.088 0.000 0.851 352 R HN 0.324 nan 8.270 nan 0.000 0.434 353 R N 0.030 120.524 120.500 -0.010 0.000 2.090 353 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 353 R C 2.385 178.593 176.300 -0.154 0.000 1.110 353 R CA 1.314 57.442 56.100 0.047 0.000 0.973 353 R CB -0.298 30.126 30.300 0.206 0.000 0.869 353 R HN 0.338 nan 8.270 nan 0.000 0.440 354 I N 0.289 120.572 120.570 -0.479 0.000 2.179 354 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 354 I C 2.648 178.489 176.117 -0.461 0.000 1.088 354 I CA 1.194 61.996 61.300 -0.830 0.000 1.357 354 I CB -0.354 37.176 38.000 -0.783 0.000 1.051 354 I HN 0.121 nan 8.210 nan 0.000 0.409 355 S N 0.647 116.118 115.700 -0.383 0.000 2.387 355 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 355 S C 2.067 176.634 174.600 -0.055 0.000 1.035 355 S CA 1.561 59.627 58.200 -0.223 0.000 1.014 355 S CB -0.192 62.885 63.200 -0.205 0.000 0.836 355 S HN 0.350 nan 8.310 nan 0.000 0.466 356 R N -0.079 120.392 120.500 -0.048 0.000 2.297 356 R HA 0.211 4.551 4.340 -0.000 0.000 0.197 356 R C 0.424 176.773 176.300 0.081 0.000 0.943 356 R CA 0.524 56.624 56.100 -0.001 0.000 1.038 356 R CB 0.150 30.456 30.300 0.011 0.000 0.957 356 R HN 0.251 nan 8.270 nan 0.000 0.484 357 V N 2.102 122.098 119.914 0.136 0.000 5.691 357 V HA -0.247 3.872 4.120 -0.000 0.000 0.288 357 V C -0.082 176.263 176.094 0.418 0.000 0.615 357 V CA 1.413 63.931 62.300 0.362 0.000 0.619 357 V CB -1.778 30.296 31.823 0.419 0.000 0.296 357 V HN 0.472 nan 8.190 nan 0.000 0.834 358 E N 1.770 122.205 120.200 0.392 0.000 2.035 358 E HA 0.609 4.959 4.350 -0.000 0.000 0.271 358 E C -0.376 176.401 176.600 0.293 0.000 0.953 358 E CA -0.629 55.903 56.400 0.220 0.000 0.777 358 E CB 0.768 30.540 29.700 0.119 0.000 1.104 358 E HN 0.652 nan 8.360 nan 0.000 0.408 359 F N 0.618 120.508 119.950 -0.100 0.000 2.713 359 F HA 0.599 5.126 4.527 -0.000 0.000 0.311 359 F C -1.200 174.384 175.800 -0.358 0.000 1.141 359 F CA -0.867 56.928 58.000 -0.341 0.000 0.939 359 F CB 1.254 39.791 39.000 -0.772 0.000 1.325 359 F HN 0.097 nan 8.300 nan 0.000 0.453 360 T N -1.065 113.292 114.554 -0.327 0.000 2.916 360 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 360 T C -1.282 173.299 174.700 -0.199 0.000 1.064 360 T CA -0.731 61.155 62.100 -0.356 0.000 1.011 360 T CB 1.813 70.584 68.868 -0.160 0.000 1.152 360 T HN 0.536 nan 8.240 nan 0.000 0.510 361 F N 1.943 121.898 119.950 0.008 0.000 2.421 361 F HA 0.547 5.074 4.527 -0.000 0.000 0.337 361 F C -1.624 174.062 175.800 -0.189 0.000 1.105 361 F CA -2.019 55.958 58.000 -0.038 0.000 1.049 361 F CB 1.035 39.967 39.000 -0.113 0.000 1.139 361 F HN 0.446 nan 8.300 nan 0.000 0.479 362 P HA 0.004 nan 4.420 nan 0.000 0.273 362 P C 0.279 177.352 177.300 -0.379 0.000 1.250 362 P CA -0.140 62.767 63.100 -0.322 0.000 0.793 362 P CB 0.893 32.245 31.700 -0.581 0.000 1.011 363 D N -0.081 120.190 120.400 -0.215 0.000 2.178 363 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 363 D C 1.586 177.829 176.300 -0.096 0.000 0.980 363 D CA 1.108 55.048 54.000 -0.101 0.000 0.842 363 D CB -0.235 40.568 40.800 0.006 0.000 0.948 363 D HN 0.463 nan 8.370 nan 0.000 0.472 364 F N -0.257 119.681 119.950 -0.020 0.000 2.502 364 F HA 0.125 4.651 4.527 -0.000 0.000 0.298 364 F C 0.815 176.585 175.800 -0.049 0.000 1.111 364 F CA -0.313 57.671 58.000 -0.027 0.000 1.445 364 F CB -0.829 38.158 39.000 -0.020 0.000 1.081 364 F HN -0.348 nan 8.300 nan 0.000 0.558 365 V N 3.168 122.860 119.914 -0.369 0.000 2.529 365 V HA 0.077 4.197 4.120 -0.000 0.000 0.292 365 V C 0.934 176.889 176.094 -0.233 0.000 1.028 365 V CA -0.110 62.023 62.300 -0.277 0.000 1.074 365 V CB 0.159 31.720 31.823 -0.437 0.000 0.958 365 V HN 0.512 nan 8.190 nan 0.000 0.481 366 T N 1.925 116.388 114.554 -0.150 0.000 2.828 366 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 366 T C 1.006 175.568 174.700 -0.230 0.000 1.019 366 T CA -0.598 61.440 62.100 -0.103 0.000 1.031 366 T CB 1.097 70.002 68.868 0.061 0.000 1.001 366 T HN 0.595 nan 8.240 nan 0.000 0.531 367 E N 1.469 121.583 120.200 -0.144 0.000 2.110 367 E HA -0.040 4.309 4.350 -0.000 0.000 0.193 367 E C 2.331 178.829 176.600 -0.169 0.000 0.988 367 E CA 1.557 57.858 56.400 -0.165 0.000 0.804 367 E CB -1.064 28.590 29.700 -0.078 0.000 0.745 367 E HN 0.926 nan 8.360 nan 0.000 0.458 368 G N 1.054 109.805 108.800 -0.083 0.000 2.418 368 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 368 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 368 G C 1.738 176.344 174.900 -0.490 0.000 1.158 368 G CA 1.225 46.318 45.100 -0.013 0.000 0.771 368 G HN 0.399 nan 8.290 nan 0.000 0.545 369 A N 0.858 123.049 122.820 -1.049 0.000 1.873 369 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 369 A C 2.415 179.537 177.584 -0.769 0.000 1.186 369 A CA 1.559 52.772 52.037 -1.373 0.000 0.616 369 A CB -0.413 17.859 19.000 -1.214 0.000 0.823 369 A HN 0.332 nan 8.150 nan 0.000 0.442 370 R N -0.554 119.508 120.500 -0.730 0.000 2.103 370 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 370 R C 1.987 178.083 176.300 -0.340 0.000 1.142 370 R CA 1.847 57.438 56.100 -0.849 0.000 0.960 370 R CB -0.471 29.252 30.300 -0.961 0.000 0.858 370 R HN 0.728 nan 8.270 nan 0.000 0.439 371 D N 0.159 120.416 120.400 -0.237 0.000 2.097 371 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 371 D C 1.802 178.073 176.300 -0.047 0.000 0.984 371 D CA 0.746 54.719 54.000 -0.045 0.000 0.826 371 D CB 0.048 40.904 40.800 0.092 0.000 0.973 371 D HN 0.024 nan 8.370 nan 0.000 0.460 372 L N 0.415 121.469 121.223 -0.282 0.000 2.012 372 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 372 L C 2.058 178.820 176.870 -0.180 0.000 1.073 372 L CA 1.605 56.191 54.840 -0.424 0.000 0.748 372 L CB -0.566 41.070 42.059 -0.705 0.000 0.891 372 L HN 0.230 nan 8.230 nan 0.000 0.431 373 I N -1.118 119.367 120.570 -0.142 0.000 2.179 373 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 373 I C 2.369 178.543 176.117 0.095 0.000 1.088 373 I CA 1.422 62.717 61.300 -0.008 0.000 1.357 373 I CB -0.452 37.647 38.000 0.164 0.000 1.051 373 I HN 0.193 nan 8.210 nan 0.000 0.409 374 S N 0.234 116.063 115.700 0.214 0.000 2.419 374 S HA -0.110 4.359 4.470 -0.000 0.000 0.233 374 S C 1.945 176.623 174.600 0.129 0.000 1.016 374 S CA 1.103 59.444 58.200 0.235 0.000 0.974 374 S CB -0.236 63.098 63.200 0.222 0.000 0.786 374 S HN 0.369 nan 8.310 nan 0.000 0.492 375 R N -0.123 120.427 120.500 0.083 0.000 2.276 375 R HA 0.183 4.523 4.340 -0.000 0.000 0.196 375 R C 1.093 177.435 176.300 0.070 0.000 0.961 375 R CA 0.243 56.393 56.100 0.083 0.000 1.024 375 R CB -0.020 30.338 30.300 0.096 0.000 0.940 375 R HN 0.259 nan 8.270 nan 0.000 0.480 376 L N -0.055 121.183 121.223 0.026 0.000 2.316 376 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 376 L C 0.979 177.829 176.870 -0.032 0.000 1.070 376 L CA 1.169 56.009 54.840 0.000 0.000 0.820 376 L CB -0.033 41.987 42.059 -0.065 0.000 0.992 376 L HN 0.054 nan 8.230 nan 0.000 0.466 377 L N 1.503 122.650 121.223 -0.127 0.000 2.536 377 L HA 0.150 4.490 4.340 -0.000 0.000 0.242 377 L C -0.119 176.837 176.870 0.142 0.000 1.280 377 L CA -0.103 54.537 54.840 -0.332 0.000 1.221 377 L CB -0.401 41.328 42.059 -0.549 0.000 1.449 377 L HN -0.023 nan 8.230 nan 0.000 0.405 378 K N -0.004 120.587 120.400 0.320 0.000 2.182 378 K HA 0.177 4.497 4.320 -0.000 0.000 0.262 378 K C 0.832 177.672 176.600 0.401 0.000 0.957 378 K CA -0.629 55.854 56.287 0.327 0.000 0.842 378 K CB 1.944 34.570 32.500 0.209 0.000 1.099 378 K HN 0.195 nan 8.250 nan 0.000 0.438 379 H N 2.418 121.624 119.070 0.227 0.000 2.321 379 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 379 H C -0.162 175.177 175.328 0.018 0.000 1.087 379 H CA 1.396 57.490 56.048 0.076 0.000 1.319 379 H CB 0.498 30.275 29.762 0.025 0.000 1.379 379 H HN 0.617 nan 8.280 nan 0.000 0.501 380 N N 0.084 118.889 118.700 0.174 0.000 2.405 380 N HA 0.145 4.885 4.740 -0.000 0.000 0.260 380 N C 0.935 176.482 175.510 0.061 0.000 1.152 380 N CA 0.266 53.375 53.050 0.098 0.000 0.948 380 N CB 0.816 39.371 38.487 0.112 0.000 1.111 380 N HN 0.303 nan 8.380 nan 0.000 0.485 381 A N 2.654 125.477 122.820 0.005 0.000 1.933 381 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 381 A C 2.219 179.834 177.584 0.052 0.000 1.175 381 A CA 1.865 53.915 52.037 0.022 0.000 0.628 381 A CB -0.831 18.157 19.000 -0.020 0.000 0.814 381 A HN 0.779 nan 8.150 nan 0.000 0.444 382 S N -0.586 115.140 115.700 0.043 0.000 2.442 382 S HA -0.193 4.277 4.470 -0.000 0.000 0.236 382 S C 1.716 176.352 174.600 0.060 0.000 1.007 382 S CA 1.341 59.569 58.200 0.047 0.000 0.965 382 S CB -0.441 62.781 63.200 0.036 0.000 0.773 382 S HN 0.701 nan 8.310 nan 0.000 0.504 383 Q N 0.403 120.246 119.800 0.072 0.000 2.389 383 Q HA 0.177 4.517 4.340 -0.000 0.000 0.204 383 Q C 0.391 176.446 176.000 0.092 0.000 0.944 383 Q CA 0.076 55.927 55.803 0.080 0.000 0.908 383 Q CB 0.104 28.894 28.738 0.086 0.000 1.002 383 Q HN 0.570 nan 8.270 nan 0.000 0.493 384 R N 0.919 121.481 120.500 0.104 0.000 2.679 384 R HA 0.041 4.380 4.340 -0.000 0.000 0.268 384 R C -0.186 176.174 176.300 0.100 0.000 1.044 384 R CA -0.442 55.727 56.100 0.114 0.000 1.105 384 R CB 0.277 30.660 30.300 0.137 0.000 0.989 384 R HN -0.003 nan 8.270 nan 0.000 0.447 385 L N 1.745 123.027 121.223 0.098 0.000 2.516 385 L HA -0.068 4.272 4.340 -0.000 0.000 0.288 385 L C 1.092 178.022 176.870 0.100 0.000 1.246 385 L CA 0.932 55.831 54.840 0.098 0.000 0.844 385 L CB 0.145 42.264 42.059 0.101 0.000 1.106 385 L HN 0.798 nan 8.230 nan 0.000 0.509 386 T N 0.061 114.673 114.554 0.097 0.000 2.847 386 T HA 0.373 4.723 4.350 -0.000 0.000 0.279 386 T C 1.478 176.237 174.700 0.098 0.000 0.984 386 T CA -0.714 61.447 62.100 0.100 0.000 0.988 386 T CB 0.504 69.426 68.868 0.090 0.000 1.040 386 T HN 0.419 nan 8.240 nan 0.000 0.528 387 L N 0.932 122.212 121.223 0.095 0.000 2.093 387 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 387 L C 3.192 180.108 176.870 0.077 0.000 1.085 387 L CA 1.456 56.339 54.840 0.073 0.000 0.755 387 L CB -1.029 41.051 42.059 0.036 0.000 0.904 387 L HN 0.945 nan 8.230 nan 0.000 0.435 388 A N 0.080 122.946 122.820 0.078 0.000 1.908 388 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 388 A C 2.195 179.830 177.584 0.086 0.000 1.181 388 A CA 1.877 53.960 52.037 0.076 0.000 0.627 388 A CB -0.466 18.576 19.000 0.069 0.000 0.818 388 A HN 0.463 nan 8.150 nan 0.000 0.445 389 E N -0.540 119.716 120.200 0.093 0.000 2.150 389 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 389 E C 1.959 178.650 176.600 0.152 0.000 0.985 389 E CA 1.046 57.512 56.400 0.111 0.000 0.814 389 E CB -0.198 29.566 29.700 0.107 0.000 0.752 389 E HN 0.427 nan 8.360 nan 0.000 0.466 390 V N 1.278 121.273 119.914 0.136 0.000 2.270 390 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 390 V C 2.260 178.452 176.094 0.164 0.000 1.043 390 V CA 1.479 63.867 62.300 0.146 0.000 1.014 390 V CB -0.382 31.502 31.823 0.102 0.000 0.645 390 V HN 0.272 nan 8.190 nan 0.000 0.447 391 L N -0.416 120.881 121.223 0.123 0.000 2.191 391 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 391 L C 2.247 179.183 176.870 0.109 0.000 1.103 391 L CA 1.339 56.244 54.840 0.108 0.000 0.769 391 L CB -0.288 41.821 42.059 0.083 0.000 0.908 391 L HN 0.328 nan 8.230 nan 0.000 0.438 392 E N -1.698 118.572 120.200 0.116 0.000 2.474 392 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 392 E C 0.217 176.885 176.600 0.114 0.000 1.039 392 E CA -0.171 56.285 56.400 0.094 0.000 0.881 392 E CB 0.075 29.815 29.700 0.067 0.000 0.970 392 E HN 0.328 nan 8.360 nan 0.000 0.486 393 H N -0.283 118.840 119.070 0.088 0.000 2.964 393 H HA 0.015 4.571 4.556 -0.000 0.000 0.328 393 H C -1.663 173.737 175.328 0.119 0.000 1.030 393 H CA -1.178 54.937 56.048 0.112 0.000 1.445 393 H CB 1.197 31.050 29.762 0.151 0.000 1.449 393 H HN -0.045 nan 8.280 nan 0.000 0.581 394 P HA -0.202 nan 4.420 nan 0.000 0.216 394 P C 1.022 178.442 177.300 0.201 0.000 1.153 394 P CA 1.388 64.490 63.100 0.004 0.000 0.858 394 P CB -0.080 31.563 31.700 -0.096 0.000 0.789 395 W N -0.063 121.414 121.300 0.296 0.000 2.388 395 W HA -0.127 4.533 4.660 -0.000 0.000 0.294 395 W C 1.853 178.460 176.519 0.147 0.000 1.212 395 W CA 1.096 58.575 57.345 0.223 0.000 1.271 395 W CB -0.517 29.080 29.460 0.228 0.000 1.126 395 W HN -0.236 nan 8.180 nan 0.000 0.535 396 I N 1.094 121.855 120.570 0.319 0.000 2.179 396 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 396 I C 2.209 178.297 176.117 -0.048 0.000 1.088 396 I CA 1.691 63.035 61.300 0.073 0.000 1.357 396 I CB -1.464 36.663 38.000 0.211 0.000 1.051 396 I HN 0.062 nan 8.210 nan 0.000 0.409 397 K N 0.795 121.208 120.400 0.022 0.000 2.063 397 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 397 K C 2.138 178.693 176.600 -0.075 0.000 1.048 397 K CA 1.628 57.905 56.287 -0.017 0.000 0.928 397 K CB -0.183 32.323 32.500 0.010 0.000 0.713 397 K HN 0.294 nan 8.250 nan 0.000 0.442 398 A N 1.546 124.303 122.820 -0.104 0.000 1.969 398 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 398 A C 1.640 179.095 177.584 -0.216 0.000 1.169 398 A CA 1.355 53.309 52.037 -0.138 0.000 0.635 398 A CB -0.119 18.812 19.000 -0.116 0.000 0.810 398 A HN 0.272 nan 8.150 nan 0.000 0.445 399 N N -1.172 117.321 118.700 -0.345 0.000 2.332 399 N HA 0.052 4.792 4.740 -0.000 0.000 0.190 399 N C 0.394 175.722 175.510 -0.303 0.000 1.117 399 N CA 0.286 53.093 53.050 -0.405 0.000 0.883 399 N CB 0.305 38.338 38.487 -0.757 0.000 1.089 399 N HN 0.306 nan 8.380 nan 0.000 0.480 400 S N 0.686 116.239 115.700 -0.245 0.000 2.565 400 S HA 0.311 4.781 4.470 -0.000 0.000 0.276 400 S C 0.398 174.929 174.600 -0.116 0.000 1.326 400 S CA -0.324 57.781 58.200 -0.158 0.000 1.045 400 S CB 0.750 63.893 63.200 -0.094 0.000 0.918 400 S HN 0.082 nan 8.310 nan 0.000 0.505 401 S N 0.000 115.639 115.700 -0.101 0.000 2.498 401 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 401 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 401 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517