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 3dy6_1_B DATA FIRST_RESID 210 DATA SEQUENCE DLKAFSKHIY NAYLKNFNMT KKKARSILTX XXXXXAPFVI HDIETLWQAE DATA SEQUENCE KGLVWXXXXX GLPPYKEISV HVFYRCQCTT VETVRELTEF AKSIPSFSSL DATA SEQUENCE FLNDQVTLLK YGVHEAIFAM LASIVNKDGL LVANGSGFVT REFLRSLRKP DATA SEQUENCE FSDIIEPKFE FAVKFNALEL DDSDLALFIA AIILCGDRPG LMNVPRVEAI DATA SEQUENCE QDTILRALEF HLQANHPDAQ YLFPKLLQKM ADLRQLVTEH AQMMQRIKKT DATA SEQUENCE ETETSLHPLL QEIYKD 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 210 D HA 0.000 nan 4.640 nan 0.000 0.175 210 D C 0.000 176.356 176.300 0.094 0.000 2.045 210 D CA 0.000 54.036 54.000 0.060 0.000 0.868 210 D CB 0.000 40.813 40.800 0.022 0.000 0.688 211 L N -0.096 121.171 121.223 0.074 0.000 2.307 211 L HA 0.216 5.051 4.340 0.825 0.000 0.211 211 L C 3.386 180.353 176.870 0.162 0.000 1.099 211 L CA 1.502 56.406 54.840 0.106 0.000 0.816 211 L CB -0.151 41.936 42.059 0.048 0.000 0.952 211 L HN 0.443 nan 8.230 nan 0.000 0.455 212 K N 0.892 121.368 120.400 0.126 0.000 2.026 212 K HA -0.085 4.730 4.320 0.825 0.000 0.208 212 K C 2.222 178.914 176.600 0.154 0.000 1.048 212 K CA 1.528 57.894 56.287 0.132 0.000 0.929 212 K CB -1.195 31.362 32.500 0.095 0.000 0.713 212 K HN 0.365 nan 8.250 nan 0.000 0.439 213 A N 0.150 123.064 122.820 0.156 0.000 1.851 213 A HA -0.008 4.807 4.320 0.825 0.000 0.216 213 A C 2.208 179.930 177.584 0.229 0.000 1.195 213 A CA 1.843 53.982 52.037 0.170 0.000 0.622 213 A CB -0.764 18.332 19.000 0.160 0.000 0.831 213 A HN 0.611 nan 8.150 nan 0.000 0.444 214 F N 1.515 121.525 119.950 0.101 0.000 2.063 214 F HA -0.261 4.761 4.527 0.825 0.000 0.298 214 F C 2.739 178.604 175.800 0.108 0.000 1.109 214 F CA 2.141 60.199 58.000 0.096 0.000 1.212 214 F CB -0.424 38.607 39.000 0.052 0.000 0.973 214 F HN 0.224 nan 8.300 nan 0.000 0.480 215 S N -0.191 115.644 115.700 0.226 0.000 2.370 215 S HA -0.266 4.699 4.470 0.825 0.000 0.226 215 S C 2.059 176.708 174.600 0.082 0.000 1.033 215 S CA 1.563 59.819 58.200 0.094 0.000 1.011 215 S CB -0.472 62.766 63.200 0.064 0.000 0.852 215 S HN 0.378 nan 8.310 nan 0.000 0.457 216 K N 0.343 120.825 120.400 0.138 0.000 2.057 216 K HA -0.195 4.619 4.320 0.825 0.000 0.207 216 K C 2.210 178.921 176.600 0.185 0.000 1.049 216 K CA 1.225 57.622 56.287 0.183 0.000 0.931 216 K CB -0.234 32.357 32.500 0.151 0.000 0.714 216 K HN 0.337 nan 8.250 nan 0.000 0.440 217 H N 0.943 120.016 119.070 0.004 0.000 2.352 217 H HA -0.091 4.959 4.556 0.824 0.000 0.299 217 H C 1.971 177.259 175.328 -0.066 0.000 1.097 217 H CA 1.707 57.720 56.048 -0.059 0.000 1.311 217 H CB -0.157 29.517 29.762 -0.147 0.000 1.377 217 H HN 0.196 nan 8.280 nan 0.000 0.504 218 I N -0.261 120.345 120.570 0.060 0.000 2.315 218 I HA -0.280 4.385 4.170 0.825 0.000 0.248 218 I C 2.221 178.539 176.117 0.335 0.000 1.117 218 I CA 0.890 62.236 61.300 0.076 0.000 1.404 218 I CB -0.335 37.635 38.000 -0.049 0.000 1.071 218 I HN 0.187 nan 8.210 nan 0.000 0.419 219 Y N 1.788 122.164 120.300 0.127 0.000 2.274 219 Y HA -0.233 4.811 4.550 0.824 0.000 0.290 219 Y C 2.021 178.059 175.900 0.229 0.000 1.145 219 Y CA 1.567 59.754 58.100 0.146 0.000 1.203 219 Y CB -0.761 37.731 38.460 0.053 0.000 0.984 219 Y HN 0.273 nan 8.280 nan 0.000 0.533 220 N N -0.217 118.557 118.700 0.123 0.000 2.135 220 N HA -0.106 5.129 4.740 0.825 0.000 0.186 220 N C 2.093 177.664 175.510 0.102 0.000 1.027 220 N CA 1.127 54.185 53.050 0.014 0.000 0.849 220 N CB -0.375 38.108 38.487 -0.006 0.000 1.002 220 N HN 0.353 nan 8.380 nan 0.000 0.425 221 A N 0.641 123.583 122.820 0.204 0.000 1.908 221 A HA -0.238 4.576 4.320 0.825 0.000 0.218 221 A C 2.017 179.840 177.584 0.399 0.000 1.181 221 A CA 1.298 53.470 52.037 0.224 0.000 0.627 221 A CB -1.029 18.038 19.000 0.111 0.000 0.818 221 A HN 0.506 nan 8.150 nan 0.000 0.445 222 Y N 0.326 120.882 120.300 0.428 0.000 2.089 222 Y HA -0.171 4.874 4.550 0.825 0.000 0.282 222 Y C 2.015 178.031 175.900 0.194 0.000 1.139 222 Y CA 2.093 60.396 58.100 0.338 0.000 1.123 222 Y CB -0.346 38.309 38.460 0.326 0.000 0.980 222 Y HN 0.203 nan 8.280 nan 0.000 0.493 223 L N 0.437 121.786 121.223 0.211 0.000 2.131 223 L HA -0.210 4.624 4.340 0.825 0.000 0.210 223 L C 2.551 179.391 176.870 -0.051 0.000 1.092 223 L CA 1.624 56.476 54.840 0.021 0.000 0.759 223 L CB -0.479 41.510 42.059 -0.118 0.000 0.903 223 L HN 0.201 nan 8.230 nan 0.000 0.435 224 K N -0.246 120.126 120.400 -0.046 0.000 2.217 224 K HA -0.087 4.728 4.320 0.825 0.000 0.202 224 K C 1.542 178.064 176.600 -0.130 0.000 1.051 224 K CA 0.913 57.157 56.287 -0.071 0.000 0.952 224 K CB 0.220 32.692 32.500 -0.046 0.000 0.736 224 K HN 0.361 nan 8.250 nan 0.000 0.453 225 N N -0.663 117.899 118.700 -0.229 0.000 2.407 225 N HA 0.036 5.271 4.740 0.825 0.000 0.182 225 N C -0.563 174.592 175.510 -0.591 0.000 1.079 225 N CA 0.235 53.032 53.050 -0.421 0.000 0.882 225 N CB 0.514 38.695 38.487 -0.510 0.000 1.106 225 N HN -0.056 nan 8.380 nan 0.000 0.461 226 F N 2.876 122.660 119.950 -0.277 0.000 2.410 226 F HA 0.243 5.263 4.527 0.822 0.000 0.349 226 F C 1.715 177.392 175.800 -0.205 0.000 1.117 226 F CA -1.170 56.645 58.000 -0.308 0.000 1.104 226 F CB 0.794 39.461 39.000 -0.555 0.000 1.122 226 F HN -0.039 nan 8.300 nan 0.000 0.483 227 N N 2.569 121.293 118.700 0.040 0.000 2.166 227 N HA -0.175 5.059 4.740 0.825 0.000 0.186 227 N C 0.395 175.921 175.510 0.028 0.000 1.019 227 N CA 1.161 54.222 53.050 0.018 0.000 0.856 227 N CB -0.042 38.457 38.487 0.020 0.000 0.993 227 N HN 0.527 nan 8.380 nan 0.000 0.426 228 M N 2.141 121.763 119.600 0.037 0.000 2.023 228 M HA 0.239 5.213 4.480 0.825 0.000 0.325 228 M C -0.569 175.743 176.300 0.020 0.000 0.963 228 M CA -0.507 54.811 55.300 0.031 0.000 0.928 228 M CB 1.267 33.888 32.600 0.035 0.000 1.429 228 M HN 0.224 nan 8.290 nan 0.000 0.404 229 T N 0.572 115.161 114.554 0.059 0.000 2.816 229 T HA 0.360 5.205 4.350 0.825 0.000 0.282 229 T C 0.941 175.720 174.700 0.131 0.000 0.993 229 T CA -0.563 61.618 62.100 0.136 0.000 0.994 229 T CB 1.102 70.090 68.868 0.199 0.000 1.025 229 T HN 0.777 nan 8.240 nan 0.000 0.529 230 K N 0.179 120.681 120.400 0.170 0.000 2.103 230 K HA -0.031 4.784 4.320 0.825 0.000 0.204 230 K C 2.321 178.980 176.600 0.100 0.000 1.052 230 K CA 0.935 57.294 56.287 0.120 0.000 0.945 230 K CB -0.140 32.429 32.500 0.114 0.000 0.722 230 K HN 0.686 nan 8.250 nan 0.000 0.443 231 K N 1.108 121.577 120.400 0.116 0.000 2.026 231 K HA -0.204 4.610 4.320 0.825 0.000 0.208 231 K C 2.109 178.753 176.600 0.073 0.000 1.048 231 K CA 1.612 57.954 56.287 0.092 0.000 0.929 231 K CB -0.021 32.544 32.500 0.109 0.000 0.713 231 K HN -0.009 nan 8.250 nan 0.000 0.439 232 K N -0.049 120.398 120.400 0.078 0.000 2.057 232 K HA -0.120 4.694 4.320 0.825 0.000 0.207 232 K C 1.990 178.621 176.600 0.052 0.000 1.049 232 K CA 1.179 57.501 56.287 0.059 0.000 0.931 232 K CB -0.136 32.398 32.500 0.056 0.000 0.714 232 K HN 0.232 nan 8.250 nan 0.000 0.440 233 A N 1.360 124.217 122.820 0.062 0.000 1.877 233 A HA -0.147 4.668 4.320 0.825 0.000 0.216 233 A C 2.078 179.694 177.584 0.052 0.000 1.186 233 A CA 1.306 53.380 52.037 0.062 0.000 0.620 233 A CB -0.456 18.588 19.000 0.073 0.000 0.822 233 A HN 0.182 nan 8.150 nan 0.000 0.443 234 R N 0.806 121.337 120.500 0.051 0.000 2.105 234 R HA -0.112 4.723 4.340 0.825 0.000 0.239 234 R C 2.623 178.937 176.300 0.023 0.000 1.135 234 R CA 1.794 57.917 56.100 0.038 0.000 0.967 234 R CB -1.159 29.164 30.300 0.038 0.000 0.861 234 R HN 0.736 nan 8.270 nan 0.000 0.442 235 S N -0.454 115.261 115.700 0.025 0.000 2.402 235 S HA -0.050 4.915 4.470 0.825 0.000 0.229 235 S C 2.079 176.682 174.600 0.005 0.000 1.021 235 S CA 0.977 59.186 58.200 0.015 0.000 0.974 235 S CB -0.365 62.847 63.200 0.020 0.000 0.800 235 S HN 0.242 nan 8.310 nan 0.000 0.484 236 I N 1.339 121.915 120.570 0.010 0.000 2.233 236 I HA -0.034 4.631 4.170 0.825 0.000 0.243 236 I C 2.105 178.206 176.117 -0.027 0.000 1.093 236 I CA 0.982 62.282 61.300 -0.000 0.000 1.380 236 I CB -0.357 37.654 38.000 0.018 0.000 1.067 236 I HN 0.227 nan 8.210 nan 0.000 0.413 237 L N 0.524 121.735 121.223 -0.019 0.000 2.549 237 L HA -0.069 4.766 4.340 0.825 0.000 0.230 237 L C 0.981 177.811 176.870 -0.066 0.000 1.162 237 L CA 0.583 55.388 54.840 -0.059 0.000 0.834 237 L CB -1.024 41.032 42.059 -0.007 0.000 0.947 237 L HN 0.472 nan 8.230 nan 0.000 0.452 246 P HA 0.435 nan 4.420 nan 0.000 0.272 246 P C -0.744 176.629 177.300 0.121 0.000 1.230 246 P CA -0.102 63.040 63.100 0.070 0.000 0.788 246 P CB 0.283 32.031 31.700 0.080 0.000 0.949 247 F N 1.756 121.710 119.950 0.006 0.000 2.424 247 F HA 0.217 5.226 4.527 0.803 0.000 0.356 247 F C -0.134 175.715 175.800 0.083 0.000 1.110 247 F CA -0.671 57.340 58.000 0.018 0.000 1.161 247 F CB 0.647 39.628 39.000 -0.032 0.000 1.115 247 F HN -0.013 nan 8.300 nan 0.000 0.507 248 V N 8.452 128.049 119.914 -0.529 0.000 2.427 248 V HA 0.107 4.721 4.120 0.825 0.000 0.268 248 V C 0.331 176.199 176.094 -0.376 0.000 1.046 248 V CA -0.232 61.931 62.300 -0.229 0.000 0.970 248 V CB 0.286 32.072 31.823 -0.061 0.000 1.001 248 V HN 0.527 nan 8.190 nan 0.000 0.476 249 I N 6.628 127.113 120.570 -0.141 0.000 2.297 249 I HA 0.313 4.978 4.170 0.825 0.000 0.291 249 I C 1.142 177.094 176.117 -0.276 0.000 1.033 249 I CA -0.043 61.137 61.300 -0.201 0.000 1.253 249 I CB 0.375 38.336 38.000 -0.065 0.000 1.396 249 I HN 0.801 nan 8.210 nan 0.000 0.476 250 H N 3.240 122.071 119.070 -0.399 0.000 3.360 250 H HA 0.338 5.394 4.556 0.834 0.000 0.262 250 H C -0.894 174.217 175.328 -0.362 0.000 1.149 250 H CA -0.378 55.488 56.048 -0.303 0.000 1.181 250 H CB 0.667 30.371 29.762 -0.096 0.000 1.564 250 H HN 0.589 nan 8.280 nan 0.000 0.565 251 D N -0.143 119.723 120.400 -0.890 0.000 2.713 251 D HA 0.138 5.273 4.640 0.825 0.000 0.306 251 D C 0.979 177.093 176.300 -0.309 0.000 1.299 251 D CA -0.734 53.015 54.000 -0.419 0.000 0.823 251 D CB 0.350 41.035 40.800 -0.193 0.000 1.353 251 D HN -0.036 nan 8.370 nan 0.000 0.447 252 I N -0.144 120.446 120.570 0.034 0.000 2.151 252 I HA -0.245 4.420 4.170 0.825 0.000 0.243 252 I C 2.346 178.509 176.117 0.076 0.000 1.080 252 I CA 1.502 62.863 61.300 0.102 0.000 1.339 252 I CB -0.242 37.830 38.000 0.120 0.000 1.039 252 I HN 0.555 nan 8.210 nan 0.000 0.409 253 E N 0.957 121.174 120.200 0.028 0.000 2.058 253 E HA -0.261 4.583 4.350 0.825 0.000 0.194 253 E C 2.184 178.898 176.600 0.190 0.000 0.997 253 E CA 2.457 58.916 56.400 0.098 0.000 0.801 253 E CB 0.006 29.733 29.700 0.045 0.000 0.746 253 E HN 0.619 nan 8.360 nan 0.000 0.450 254 T N -0.514 114.056 114.554 0.027 0.000 2.951 254 T HA -0.123 4.721 4.350 0.825 0.000 0.268 254 T C 1.974 176.801 174.700 0.211 0.000 1.073 254 T CA 0.821 63.000 62.100 0.132 0.000 1.134 254 T CB -0.236 68.540 68.868 -0.153 0.000 0.884 254 T HN 0.110 nan 8.240 nan 0.000 0.479 255 L N -0.023 121.242 121.223 0.069 0.000 2.017 255 L HA 0.144 4.979 4.340 0.825 0.000 0.208 255 L C 2.312 179.328 176.870 0.244 0.000 1.073 255 L CA 1.633 56.575 54.840 0.170 0.000 0.745 255 L CB -1.017 41.130 42.059 0.148 0.000 0.894 255 L HN 0.489 nan 8.230 nan 0.000 0.432 256 W N 0.505 121.832 121.300 0.045 0.000 2.338 256 W HA -0.245 4.896 4.660 0.801 0.000 0.304 256 W C 2.503 179.042 176.519 0.032 0.000 1.212 256 W CA 2.136 59.489 57.345 0.013 0.000 1.264 256 W CB -0.257 29.190 29.460 -0.021 0.000 1.142 256 W HN 0.265 nan 8.180 nan 0.000 0.512 257 Q N -0.249 119.598 119.800 0.078 0.000 2.124 257 Q HA -0.161 4.674 4.340 0.825 0.000 0.202 257 Q C 2.461 178.296 176.000 -0.274 0.000 0.977 257 Q CA 1.835 57.524 55.803 -0.190 0.000 0.850 257 Q CB -0.619 28.143 28.738 0.040 0.000 0.901 257 Q HN 0.370 nan 8.270 nan 0.000 0.429 258 A N 1.104 123.898 122.820 -0.042 0.000 1.902 258 A HA -0.212 4.603 4.320 0.825 0.000 0.217 258 A C 1.901 179.561 177.584 0.126 0.000 1.181 258 A CA 1.331 53.369 52.037 0.001 0.000 0.623 258 A CB -0.291 18.878 19.000 0.282 0.000 0.818 258 A HN 0.219 nan 8.150 nan 0.000 0.443 259 E N 0.243 120.543 120.200 0.167 0.000 2.047 259 E HA -0.134 4.710 4.350 0.825 0.000 0.191 259 E C 1.479 178.041 176.600 -0.063 0.000 0.987 259 E CA 0.827 57.321 56.400 0.155 0.000 0.799 259 E CB -0.337 29.390 29.700 0.046 0.000 0.752 259 E HN 0.344 nan 8.360 nan 0.000 0.449 260 K N -0.241 119.961 120.400 -0.330 0.000 2.585 260 K HA -0.071 4.744 4.320 0.825 0.000 0.194 260 K C 1.289 177.736 176.600 -0.255 0.000 1.037 260 K CA 0.866 56.908 56.287 -0.409 0.000 0.964 260 K CB 0.260 32.284 32.500 -0.793 0.000 0.787 260 K HN 0.361 nan 8.250 nan 0.000 0.488 261 G N -0.343 108.349 108.800 -0.180 0.000 3.675 261 G HA2 -0.195 4.260 3.960 0.825 0.000 0.206 261 G HA3 -0.195 4.260 3.960 0.825 0.000 0.206 261 G C 0.843 175.633 174.900 -0.184 0.000 1.086 261 G CA -0.226 44.786 45.100 -0.146 0.000 0.894 261 G HN 0.178 nan 8.290 nan 0.000 0.412 262 L N 0.897 121.943 121.223 -0.295 0.000 2.549 262 L HA 0.145 4.979 4.340 0.825 0.000 0.230 262 L C 2.031 178.677 176.870 -0.373 0.000 1.162 262 L CA 1.289 55.882 54.840 -0.411 0.000 0.834 262 L CB 0.124 41.725 42.059 -0.762 0.000 0.947 262 L HN 0.317 nan 8.230 nan 0.000 0.452 263 V N -3.958 115.772 119.914 -0.306 0.000 3.155 263 V HA 0.117 4.732 4.120 0.825 0.000 0.225 263 V C 0.345 176.130 176.094 -0.515 0.000 1.462 263 V CA -0.258 61.763 62.300 -0.465 0.000 1.270 263 V CB 0.583 31.998 31.823 -0.680 0.000 1.112 263 V HN 0.166 nan 8.190 nan 0.000 0.479 271 L N 0.565 121.760 121.223 -0.047 0.000 2.319 271 L HA 0.600 5.434 4.340 0.825 0.000 0.267 271 L C -1.869 174.948 176.870 -0.089 0.000 1.011 271 L CA -1.946 52.844 54.840 -0.083 0.000 0.818 271 L CB 2.282 44.310 42.059 -0.051 0.000 1.316 271 L HN 0.355 nan 8.230 nan 0.000 0.432 272 P HA 0.179 nan 4.420 nan 0.000 0.269 272 P C -2.482 174.821 177.300 0.006 0.000 1.209 272 P CA -0.836 62.141 63.100 -0.205 0.000 0.776 272 P CB -0.390 30.957 31.700 -0.588 0.000 0.876 273 P HA -0.105 nan 4.420 nan 0.000 0.264 273 P C -0.495 176.947 177.300 0.236 0.000 1.179 273 P CA 0.107 63.292 63.100 0.142 0.000 0.763 273 P CB 0.208 31.972 31.700 0.106 0.000 0.806 274 Y N 2.087 122.472 120.300 0.141 0.000 2.717 274 Y HA 0.129 5.142 4.550 0.772 0.000 0.330 274 Y C 1.573 177.549 175.900 0.126 0.000 1.217 274 Y CA 1.714 59.908 58.100 0.157 0.000 1.506 274 Y CB 0.412 38.935 38.460 0.106 0.000 1.268 274 Y HN 0.550 nan 8.280 nan 0.000 0.561 275 K N 4.175 124.319 120.400 -0.426 0.000 2.363 275 K HA 0.376 5.191 4.320 0.825 0.000 0.215 275 K C -0.086 176.214 176.600 -0.499 0.000 1.179 275 K CA 1.156 57.264 56.287 -0.299 0.000 0.856 275 K CB -0.004 32.395 32.500 -0.167 0.000 1.371 275 K HN 0.820 nan 8.250 nan 0.000 0.455 276 E N -2.309 117.452 120.200 -0.733 0.000 2.435 276 E HA 0.397 5.242 4.350 0.825 0.000 0.277 276 E C 0.531 176.872 176.600 -0.431 0.000 1.106 276 E CA -0.231 55.870 56.400 -0.498 0.000 0.868 276 E CB 0.816 30.373 29.700 -0.238 0.000 1.454 276 E HN 0.033 nan 8.360 nan 0.000 0.452 277 I N 0.627 121.109 120.570 -0.148 0.000 2.252 277 I HA -0.189 4.475 4.170 0.825 0.000 0.245 277 I C 1.588 177.639 176.117 -0.109 0.000 1.102 277 I CA 1.575 62.867 61.300 -0.013 0.000 1.385 277 I CB -0.009 38.050 38.000 0.098 0.000 1.064 277 I HN 0.596 nan 8.210 nan 0.000 0.414 278 S N 0.192 115.738 115.700 -0.256 0.000 2.399 278 S HA -0.125 4.839 4.470 0.825 0.000 0.231 278 S C 1.859 175.972 174.600 -0.811 0.000 1.022 278 S CA 1.377 59.313 58.200 -0.440 0.000 0.983 278 S CB -0.141 62.819 63.200 -0.401 0.000 0.803 278 S HN 0.379 nan 8.310 nan 0.000 0.480 279 V N 0.843 120.264 119.914 -0.822 0.000 2.488 279 V HA -0.107 4.508 4.120 0.825 0.000 0.246 279 V C 2.125 177.851 176.094 -0.614 0.000 1.046 279 V CA 1.736 63.502 62.300 -0.891 0.000 1.053 279 V CB -0.649 30.724 31.823 -0.749 0.000 0.679 279 V HN 0.528 nan 8.190 nan 0.000 0.458 280 H N 0.343 119.153 119.070 -0.434 0.000 2.290 280 H HA -0.163 4.466 4.556 0.122 0.000 0.298 280 H C 2.115 177.407 175.328 -0.060 0.000 1.087 280 H CA 2.408 58.358 56.048 -0.164 0.000 1.291 280 H CB -0.221 29.536 29.762 -0.009 0.000 1.369 280 H HN 0.146 nan 8.280 nan 0.000 0.492 281 V N 0.389 120.321 119.914 0.030 0.000 2.392 281 V HA -0.262 4.353 4.120 0.825 0.000 0.249 281 V C 2.301 178.414 176.094 0.032 0.000 1.059 281 V CA 1.961 64.296 62.300 0.057 0.000 1.051 281 V CB -0.881 31.003 31.823 0.102 0.000 0.658 281 V HN 0.442 nan 8.190 nan 0.000 0.455 282 F N -0.143 119.689 119.950 -0.197 0.000 2.171 282 F HA -0.169 4.839 4.527 0.803 0.000 0.300 282 F C 2.217 178.027 175.800 0.017 0.000 1.090 282 F CA 1.458 59.398 58.000 -0.099 0.000 1.293 282 F CB -0.353 38.510 39.000 -0.229 0.000 1.013 282 F HN 0.171 nan 8.300 nan 0.000 0.486 283 Y N 0.534 120.750 120.300 -0.140 0.000 2.242 283 Y HA -0.049 4.987 4.550 0.809 0.000 0.291 283 Y C 2.587 178.329 175.900 -0.263 0.000 1.137 283 Y CA 0.987 58.946 58.100 -0.235 0.000 1.181 283 Y CB -0.965 37.386 38.460 -0.180 0.000 0.989 283 Y HN 0.026 nan 8.280 nan 0.000 0.527 284 R N -1.351 119.073 120.500 -0.127 0.000 2.115 284 R HA -0.126 4.708 4.340 0.825 0.000 0.226 284 R C 2.244 178.511 176.300 -0.057 0.000 1.100 284 R CA 1.268 57.268 56.100 -0.165 0.000 0.980 284 R CB -0.833 29.318 30.300 -0.248 0.000 0.875 284 R HN 0.323 nan 8.270 nan 0.000 0.445 285 C N 0.702 119.985 119.300 -0.027 0.000 2.429 285 C HA -0.078 4.876 4.460 0.825 0.000 0.277 285 C C 2.642 177.611 174.990 -0.036 0.000 1.262 285 C CA 0.657 59.682 59.018 0.012 0.000 1.733 285 C CB -0.705 27.071 27.740 0.059 0.000 2.010 285 C HN 0.512 nan 8.230 nan 0.000 0.483 286 Q N -0.652 119.075 119.800 -0.122 0.000 2.050 286 Q HA -0.210 4.625 4.340 0.825 0.000 0.202 286 Q C 2.399 178.330 176.000 -0.115 0.000 0.980 286 Q CA 1.914 57.646 55.803 -0.119 0.000 0.840 286 Q CB -0.317 28.334 28.738 -0.145 0.000 0.898 286 Q HN 0.726 nan 8.270 nan 0.000 0.424 287 C N 0.030 119.270 119.300 -0.101 0.000 2.429 287 C HA -0.110 4.844 4.460 0.825 0.000 0.277 287 C C 2.826 177.772 174.990 -0.073 0.000 1.262 287 C CA 1.144 60.102 59.018 -0.100 0.000 1.733 287 C CB -1.044 26.639 27.740 -0.095 0.000 2.010 287 C HN 0.574 nan 8.230 nan 0.000 0.483 288 T N 0.833 115.368 114.554 -0.032 0.000 2.746 288 T HA -0.162 4.683 4.350 0.825 0.000 0.267 288 T C 1.795 176.472 174.700 -0.038 0.000 1.039 288 T CA 2.193 64.294 62.100 0.002 0.000 1.142 288 T CB -0.558 68.342 68.868 0.053 0.000 0.866 288 T HN 0.618 nan 8.240 nan 0.000 0.444 289 T N 1.901 116.420 114.554 -0.059 0.000 2.684 289 T HA -0.103 4.741 4.350 0.825 0.000 0.267 289 T C 2.155 176.755 174.700 -0.167 0.000 1.036 289 T CA 1.054 63.089 62.100 -0.109 0.000 1.148 289 T CB -0.660 68.163 68.868 -0.075 0.000 0.863 289 T HN 0.144 nan 8.240 nan 0.000 0.436 290 V N 1.660 121.456 119.914 -0.196 0.000 2.295 290 V HA -0.152 4.463 4.120 0.825 0.000 0.246 290 V C 3.165 179.165 176.094 -0.157 0.000 1.049 290 V CA 2.417 64.567 62.300 -0.250 0.000 1.024 290 V CB -1.274 30.305 31.823 -0.408 0.000 0.648 290 V HN 0.724 nan 8.190 nan 0.000 0.447 291 E N -0.231 119.905 120.200 -0.107 0.000 2.118 291 E HA -0.300 4.545 4.350 0.825 0.000 0.195 291 E C 2.089 178.662 176.600 -0.046 0.000 0.992 291 E CA 2.165 58.529 56.400 -0.060 0.000 0.804 291 E CB -1.234 28.451 29.700 -0.024 0.000 0.741 291 E HN 0.745 nan 8.360 nan 0.000 0.458 292 T N 0.157 114.681 114.554 -0.050 0.000 2.857 292 T HA -0.043 4.802 4.350 0.825 0.000 0.266 292 T C 2.206 176.883 174.700 -0.037 0.000 1.048 292 T CA 1.059 63.148 62.100 -0.018 0.000 1.139 292 T CB -0.144 68.698 68.868 -0.043 0.000 0.874 292 T HN 0.271 nan 8.240 nan 0.000 0.455 293 V N 1.732 121.582 119.914 -0.106 0.000 2.392 293 V HA -0.222 4.393 4.120 0.825 0.000 0.249 293 V C 2.689 178.740 176.094 -0.072 0.000 1.059 293 V CA 1.646 63.878 62.300 -0.113 0.000 1.051 293 V CB -0.613 31.112 31.823 -0.163 0.000 0.658 293 V HN 0.402 nan 8.190 nan 0.000 0.455 294 R N -0.237 120.219 120.500 -0.072 0.000 2.073 294 R HA -0.165 4.670 4.340 0.825 0.000 0.234 294 R C 2.369 178.620 176.300 -0.082 0.000 1.134 294 R CA 1.786 57.846 56.100 -0.066 0.000 0.952 294 R CB -0.334 29.928 30.300 -0.062 0.000 0.850 294 R HN 0.629 nan 8.270 nan 0.000 0.433 295 E N 0.670 120.818 120.200 -0.087 0.000 2.085 295 E HA -0.204 4.641 4.350 0.825 0.000 0.194 295 E C 2.105 178.561 176.600 -0.239 0.000 0.994 295 E CA 1.094 57.375 56.400 -0.198 0.000 0.801 295 E CB -0.146 29.478 29.700 -0.126 0.000 0.743 295 E HN 0.298 nan 8.360 nan 0.000 0.453 296 L N 0.677 121.901 121.223 0.001 0.000 2.141 296 L HA -0.152 4.683 4.340 0.825 0.000 0.209 296 L C 2.534 179.420 176.870 0.027 0.000 1.094 296 L CA 1.038 55.950 54.840 0.121 0.000 0.763 296 L CB -0.371 41.763 42.059 0.125 0.000 0.908 296 L HN 0.163 nan 8.230 nan 0.000 0.437 297 T N -1.089 113.443 114.554 -0.038 0.000 2.777 297 T HA -0.131 4.714 4.350 0.825 0.000 0.266 297 T C 1.769 176.417 174.700 -0.087 0.000 1.040 297 T CA 1.022 63.089 62.100 -0.054 0.000 1.141 297 T CB -0.052 68.801 68.868 -0.026 0.000 0.868 297 T HN 0.267 nan 8.240 nan 0.000 0.444 298 E N 0.728 120.870 120.200 -0.098 0.000 2.106 298 E HA -0.035 4.810 4.350 0.825 0.000 0.192 298 E C 1.870 178.389 176.600 -0.135 0.000 0.984 298 E CA 0.614 56.947 56.400 -0.113 0.000 0.806 298 E CB -0.471 29.150 29.700 -0.131 0.000 0.750 298 E HN 0.525 nan 8.360 nan 0.000 0.458 299 F N 1.871 121.627 119.950 -0.324 0.000 2.095 299 F HA -0.182 4.840 4.527 0.826 0.000 0.298 299 F C 2.222 177.873 175.800 -0.249 0.000 1.104 299 F CA 1.674 59.492 58.000 -0.303 0.000 1.232 299 F CB -0.467 38.332 39.000 -0.336 0.000 0.987 299 F HN -0.022 nan 8.300 nan 0.000 0.475 300 A N 0.502 122.984 122.820 -0.564 0.000 1.873 300 A HA -0.172 4.643 4.320 0.825 0.000 0.215 300 A C 2.263 179.390 177.584 -0.763 0.000 1.186 300 A CA 1.674 53.101 52.037 -1.017 0.000 0.616 300 A CB -0.764 17.395 19.000 -1.402 0.000 0.823 300 A HN 0.449 nan 8.150 nan 0.000 0.442 301 K N 0.313 120.509 120.400 -0.340 0.000 2.218 301 K HA -0.095 4.720 4.320 0.825 0.000 0.205 301 K C 1.791 178.352 176.600 -0.065 0.000 1.046 301 K CA 1.431 57.721 56.287 0.005 0.000 0.933 301 K CB -0.197 32.321 32.500 0.029 0.000 0.728 301 K HN 0.415 nan 8.250 nan 0.000 0.454 302 S N 0.774 116.362 115.700 -0.187 0.000 2.607 302 S HA 0.053 5.017 4.470 0.825 0.000 0.224 302 S C 0.618 175.084 174.600 -0.222 0.000 0.969 302 S CA 0.367 58.475 58.200 -0.152 0.000 0.927 302 S CB -0.100 63.021 63.200 -0.132 0.000 0.772 302 S HN 0.171 nan 8.310 nan 0.000 0.533 303 I N 2.376 122.768 120.570 -0.297 0.000 2.291 303 I HA 0.208 4.872 4.170 0.825 0.000 0.290 303 I C -1.822 174.225 176.117 -0.116 0.000 1.050 303 I CA -2.330 58.783 61.300 -0.312 0.000 1.245 303 I CB 1.456 39.255 38.000 -0.335 0.000 1.405 303 I HN -0.110 nan 8.210 nan 0.000 0.478 304 P HA -0.236 nan 4.420 nan 0.000 0.216 304 P C 1.557 178.863 177.300 0.010 0.000 1.157 304 P CA 1.578 64.657 63.100 -0.036 0.000 0.880 304 P CB 0.099 31.784 31.700 -0.025 0.000 0.791 305 S N -1.656 114.068 115.700 0.040 0.000 2.399 305 S HA -0.192 4.773 4.470 0.825 0.000 0.231 305 S C 1.875 176.514 174.600 0.064 0.000 1.022 305 S CA 0.852 59.093 58.200 0.068 0.000 0.983 305 S CB -1.756 61.523 63.200 0.133 0.000 0.803 305 S HN 0.088 nan 8.310 nan 0.000 0.480 306 F N 2.791 122.708 119.950 -0.053 0.000 2.075 306 F HA -0.051 4.972 4.527 0.825 0.000 0.297 306 F C 2.474 178.238 175.800 -0.061 0.000 1.113 306 F CA 1.584 59.549 58.000 -0.058 0.000 1.218 306 F CB -0.655 38.287 39.000 -0.096 0.000 0.984 306 F HN 0.147 nan 8.300 nan 0.000 0.472 307 S N -0.506 115.239 115.700 0.076 0.000 2.442 307 S HA -0.164 4.801 4.470 0.825 0.000 0.236 307 S C 1.982 176.506 174.600 -0.127 0.000 1.007 307 S CA 1.150 59.338 58.200 -0.020 0.000 0.965 307 S CB -0.639 62.582 63.200 0.035 0.000 0.773 307 S HN 0.585 nan 8.310 nan 0.000 0.504 308 S N 0.380 116.004 115.700 -0.128 0.000 2.593 308 S HA 0.248 5.213 4.470 0.825 0.000 0.217 308 S C 0.454 174.915 174.600 -0.232 0.000 0.966 308 S CA -0.300 57.804 58.200 -0.160 0.000 0.914 308 S CB -0.345 62.794 63.200 -0.101 0.000 0.776 308 S HN 0.286 nan 8.310 nan 0.000 0.523 309 L N 1.113 122.180 121.223 -0.261 0.000 2.466 309 L HA 0.422 5.257 4.340 0.825 0.000 0.257 309 L C 0.181 176.894 176.870 -0.261 0.000 1.189 309 L CA -0.984 53.708 54.840 -0.248 0.000 0.813 309 L CB 0.204 42.087 42.059 -0.295 0.000 1.118 309 L HN 0.148 nan 8.230 nan 0.000 0.471 310 F N 0.816 120.689 119.950 -0.128 0.000 2.518 310 F HA -0.021 5.000 4.527 0.824 0.000 0.359 310 F C 1.029 176.761 175.800 -0.114 0.000 1.118 310 F CA 0.061 58.003 58.000 -0.097 0.000 1.287 310 F CB 0.541 39.502 39.000 -0.065 0.000 1.132 310 F HN 0.305 nan 8.300 nan 0.000 0.587 311 L N 3.774 125.076 121.223 0.131 0.000 2.129 311 L HA -0.287 4.547 4.340 0.825 0.000 0.212 311 L C 2.336 179.228 176.870 0.037 0.000 1.087 311 L CA 1.774 56.637 54.840 0.038 0.000 0.757 311 L CB -0.779 41.309 42.059 0.048 0.000 0.896 311 L HN 0.755 nan 8.230 nan 0.000 0.434 312 N N -1.769 116.972 118.700 0.069 0.000 2.244 312 N HA -0.200 5.035 4.740 0.825 0.000 0.183 312 N C 1.342 176.872 175.510 0.033 0.000 1.016 312 N CA 1.561 54.634 53.050 0.039 0.000 0.866 312 N CB -0.657 37.841 38.487 0.017 0.000 0.980 312 N HN 0.328 nan 8.380 nan 0.000 0.430 313 D N 0.975 121.395 120.400 0.033 0.000 2.149 313 D HA -0.072 5.062 4.640 0.825 0.000 0.201 313 D C 2.040 178.315 176.300 -0.042 0.000 0.972 313 D CA 0.722 54.726 54.000 0.007 0.000 0.835 313 D CB -0.098 40.706 40.800 0.006 0.000 0.966 313 D HN 0.443 nan 8.370 nan 0.000 0.476 314 Q N 0.201 119.916 119.800 -0.141 0.000 2.061 314 Q HA -0.123 4.712 4.340 0.825 0.000 0.204 314 Q C 2.358 178.414 176.000 0.094 0.000 0.984 314 Q CA 1.075 56.753 55.803 -0.208 0.000 0.846 314 Q CB -0.032 28.530 28.738 -0.293 0.000 0.902 314 Q HN 0.163 nan 8.270 nan 0.000 0.421 315 V N 0.501 120.454 119.914 0.065 0.000 2.343 315 V HA -0.248 4.367 4.120 0.825 0.000 0.247 315 V C 2.192 178.334 176.094 0.082 0.000 1.051 315 V CA 2.101 64.446 62.300 0.075 0.000 1.036 315 V CB -0.838 31.010 31.823 0.042 0.000 0.654 315 V HN 0.439 nan 8.190 nan 0.000 0.451 316 T N 0.538 115.150 114.554 0.096 0.000 2.684 316 T HA -0.156 4.689 4.350 0.825 0.000 0.267 316 T C 1.893 176.724 174.700 0.218 0.000 1.036 316 T CA 1.621 63.817 62.100 0.160 0.000 1.148 316 T CB -0.303 68.659 68.868 0.157 0.000 0.863 316 T HN 0.294 nan 8.240 nan 0.000 0.436 317 L N 0.235 121.573 121.223 0.192 0.000 2.017 317 L HA -0.070 4.765 4.340 0.825 0.000 0.208 317 L C 2.550 179.542 176.870 0.204 0.000 1.073 317 L CA 1.231 56.207 54.840 0.226 0.000 0.745 317 L CB -0.614 41.624 42.059 0.297 0.000 0.894 317 L HN 0.255 nan 8.230 nan 0.000 0.432 318 L N -0.303 121.036 121.223 0.192 0.000 2.017 318 L HA -0.254 4.581 4.340 0.825 0.000 0.208 318 L C 2.770 179.659 176.870 0.032 0.000 1.073 318 L CA 1.328 56.231 54.840 0.105 0.000 0.745 318 L CB -0.545 41.578 42.059 0.106 0.000 0.894 318 L HN 0.259 nan 8.230 nan 0.000 0.432 319 K N -0.098 120.299 120.400 -0.006 0.000 2.034 319 K HA -0.254 4.561 4.320 0.825 0.000 0.214 319 K C 2.022 178.502 176.600 -0.200 0.000 1.051 319 K CA 2.168 58.360 56.287 -0.159 0.000 0.931 319 K CB -0.273 32.058 32.500 -0.282 0.000 0.715 319 K HN 0.264 nan 8.250 nan 0.000 0.446 320 Y N -1.076 119.252 120.300 0.046 0.000 2.523 320 Y HA 0.084 5.129 4.550 0.826 0.000 0.279 320 Y C 2.148 178.067 175.900 0.032 0.000 1.139 320 Y CA 0.447 58.575 58.100 0.046 0.000 1.296 320 Y CB 0.441 38.925 38.460 0.040 0.000 1.045 320 Y HN 0.232 nan 8.280 nan 0.000 0.538 321 G N -0.389 108.492 108.800 0.134 0.000 2.490 321 G HA2 -0.116 4.339 3.960 0.825 0.000 0.211 321 G HA3 -0.116 4.339 3.960 0.825 0.000 0.211 321 G C 1.689 176.575 174.900 -0.024 0.000 1.159 321 G CA 0.784 45.920 45.100 0.059 0.000 0.819 321 G HN 0.257 nan 8.290 nan 0.000 0.539 322 V N -0.324 119.558 119.914 -0.053 0.000 2.278 322 V HA -0.327 4.288 4.120 0.825 0.000 0.251 322 V C 2.332 178.232 176.094 -0.324 0.000 1.062 322 V CA 2.644 64.841 62.300 -0.171 0.000 1.038 322 V CB -1.384 30.307 31.823 -0.221 0.000 0.646 322 V HN 0.391 nan 8.190 nan 0.000 0.447 323 H N 0.668 119.545 119.070 -0.321 0.000 2.357 323 H HA -0.030 5.019 4.556 0.822 0.000 0.301 323 H C 2.423 177.231 175.328 -0.867 0.000 1.082 323 H CA 1.996 57.645 56.048 -0.666 0.000 1.342 323 H CB -0.204 29.245 29.762 -0.522 0.000 1.389 323 H HN 0.561 nan 8.280 nan 0.000 0.511 324 E N 0.230 120.249 120.200 -0.301 0.000 2.070 324 E HA -0.251 4.593 4.350 0.825 0.000 0.197 324 E C 2.423 178.891 176.600 -0.221 0.000 1.004 324 E CA 0.991 57.268 56.400 -0.205 0.000 0.805 324 E CB -0.162 29.483 29.700 -0.093 0.000 0.744 324 E HN 0.527 nan 8.360 nan 0.000 0.451 325 A N 0.999 123.694 122.820 -0.209 0.000 1.902 325 A HA -0.189 4.626 4.320 0.825 0.000 0.217 325 A C 2.192 179.658 177.584 -0.197 0.000 1.181 325 A CA 1.193 53.129 52.037 -0.168 0.000 0.623 325 A CB -0.599 18.332 19.000 -0.116 0.000 0.818 325 A HN 0.162 nan 8.150 nan 0.000 0.443 326 I N -1.350 119.031 120.570 -0.315 0.000 2.226 326 I HA -0.240 4.424 4.170 0.825 0.000 0.245 326 I C 2.083 178.134 176.117 -0.110 0.000 1.100 326 I CA 1.229 62.359 61.300 -0.282 0.000 1.374 326 I CB -0.324 37.425 38.000 -0.419 0.000 1.057 326 I HN 0.296 nan 8.210 nan 0.000 0.413 327 F N 0.824 120.689 119.950 -0.142 0.000 2.293 327 F HA -0.087 4.931 4.527 0.819 0.000 0.300 327 F C 2.551 178.271 175.800 -0.133 0.000 1.086 327 F CA 0.705 58.605 58.000 -0.167 0.000 1.375 327 F CB -1.491 37.339 39.000 -0.283 0.000 1.045 327 F HN 0.014 nan 8.300 nan 0.000 0.516 328 A N -0.150 122.681 122.820 0.018 0.000 1.898 328 A HA -0.151 4.664 4.320 0.825 0.000 0.216 328 A C 2.249 179.823 177.584 -0.016 0.000 1.181 328 A CA 1.440 53.447 52.037 -0.049 0.000 0.620 328 A CB -0.664 18.388 19.000 0.086 0.000 0.819 328 A HN 0.317 nan 8.150 nan 0.000 0.442 329 M N -1.143 118.450 119.600 -0.012 0.000 2.419 329 M HA 0.034 5.009 4.480 0.825 0.000 0.264 329 M C 2.021 178.325 176.300 0.007 0.000 1.082 329 M CA 0.587 55.871 55.300 -0.026 0.000 1.119 329 M CB -0.261 32.237 32.600 -0.169 0.000 1.398 329 M HN 0.434 nan 8.290 nan 0.000 0.453 330 L N 1.157 122.395 121.223 0.026 0.000 2.079 330 L HA -0.125 4.710 4.340 0.825 0.000 0.210 330 L C 2.541 179.420 176.870 0.015 0.000 1.081 330 L CA 1.911 56.762 54.840 0.019 0.000 0.752 330 L CB -0.588 41.492 42.059 0.035 0.000 0.896 330 L HN 0.237 nan 8.230 nan 0.000 0.433 331 A N -1.649 121.214 122.820 0.072 0.000 2.076 331 A HA -0.183 4.631 4.320 0.825 0.000 0.220 331 A C 2.342 179.992 177.584 0.109 0.000 1.160 331 A CA 1.845 53.950 52.037 0.113 0.000 0.653 331 A CB -0.740 18.430 19.000 0.284 0.000 0.801 331 A HN 0.557 nan 8.150 nan 0.000 0.455 332 S N -0.229 115.533 115.700 0.103 0.000 2.428 332 S HA -0.059 4.905 4.470 0.825 0.000 0.230 332 S C 1.508 176.154 174.600 0.077 0.000 1.014 332 S CA 1.259 59.515 58.200 0.092 0.000 0.957 332 S CB -0.414 62.840 63.200 0.089 0.000 0.784 332 S HN 0.852 nan 8.310 nan 0.000 0.499 333 I N -1.497 119.112 120.570 0.064 0.000 3.904 333 I HA 0.401 5.066 4.170 0.825 0.000 0.333 333 I C -0.284 175.897 176.117 0.105 0.000 1.361 333 I CA -0.221 61.129 61.300 0.083 0.000 1.116 333 I CB 0.305 38.347 38.000 0.070 0.000 1.028 333 I HN -0.107 nan 8.210 nan 0.000 0.398 334 V N 2.838 122.799 119.914 0.078 0.000 2.680 334 V HA 0.471 5.086 4.120 0.825 0.000 0.309 334 V C -0.591 175.603 176.094 0.167 0.000 1.052 334 V CA -0.442 61.907 62.300 0.083 0.000 0.908 334 V CB 2.073 33.809 31.823 -0.145 0.000 1.001 334 V HN 0.663 nan 8.190 nan 0.000 0.431 335 N N 3.198 122.070 118.700 0.288 0.000 3.091 335 N HA 0.506 5.741 4.740 0.825 0.000 0.329 335 N C 0.852 176.563 175.510 0.336 0.000 1.430 335 N CA -0.186 53.018 53.050 0.256 0.000 0.755 335 N CB 0.784 39.390 38.487 0.199 0.000 1.626 335 N HN 0.356 nan 8.380 nan 0.000 0.614 336 K N -0.873 119.667 120.400 0.234 0.000 2.218 336 K HA -0.131 4.684 4.320 0.825 0.000 0.205 336 K C 0.906 177.618 176.600 0.187 0.000 1.046 336 K CA 2.210 58.617 56.287 0.200 0.000 0.933 336 K CB -1.170 31.401 32.500 0.117 0.000 0.728 336 K HN 0.678 nan 8.250 nan 0.000 0.454 337 D N -1.754 118.799 120.400 0.255 0.000 2.338 337 D HA 0.228 5.362 4.640 0.825 0.000 0.208 337 D C 1.058 177.486 176.300 0.214 0.000 0.997 337 D CA 1.182 55.322 54.000 0.232 0.000 0.880 337 D CB 0.918 41.896 40.800 0.297 0.000 0.980 337 D HN 0.582 nan 8.370 nan 0.000 0.509 338 G N 0.005 109.019 108.800 0.357 0.000 2.335 338 G HA2 0.451 4.905 3.960 0.825 0.000 0.291 338 G HA3 0.451 4.905 3.960 0.825 0.000 0.291 338 G C -1.986 173.047 174.900 0.221 0.000 1.261 338 G CA -0.534 44.584 45.100 0.029 0.000 0.871 338 G HN 0.159 nan 8.290 nan 0.000 0.491 339 L N -1.820 119.307 121.223 -0.159 0.000 2.434 339 L HA 0.867 5.702 4.340 0.825 0.000 0.260 339 L C -0.969 175.942 176.870 0.068 0.000 0.983 339 L CA -1.188 53.695 54.840 0.071 0.000 0.820 339 L CB 2.044 44.143 42.059 0.067 0.000 1.361 339 L HN 0.523 nan 8.230 nan 0.000 0.410 340 L N 3.755 125.121 121.223 0.239 0.000 2.410 340 L HA 0.478 5.313 4.340 0.825 0.000 0.273 340 L C 0.201 177.158 176.870 0.144 0.000 1.144 340 L CA -0.340 54.640 54.840 0.234 0.000 0.863 340 L CB 1.323 43.503 42.059 0.202 0.000 1.140 340 L HN 0.651 nan 8.230 nan 0.000 0.463 341 V N 1.266 121.257 119.914 0.129 0.000 3.103 341 V HA 0.842 5.457 4.120 0.825 0.000 0.318 341 V C 0.553 176.678 176.094 0.052 0.000 1.114 341 V CA -0.606 61.776 62.300 0.138 0.000 1.020 341 V CB 1.512 33.476 31.823 0.235 0.000 1.085 341 V HN 0.947 nan 8.190 nan 0.000 0.446 342 A N 1.727 124.619 122.820 0.119 0.000 2.610 342 A HA -0.206 4.609 4.320 0.825 0.000 0.299 342 A C 0.911 178.477 177.584 -0.029 0.000 1.487 342 A CA 1.272 53.318 52.037 0.014 0.000 0.743 342 A CB -2.600 16.091 19.000 -0.515 0.000 1.070 342 A HN 2.507 nan 8.150 nan 0.000 0.439 343 N N -2.371 116.351 118.700 0.037 0.000 2.735 343 N HA -0.036 5.199 4.740 0.825 0.000 0.248 343 N C 1.616 177.133 175.510 0.011 0.000 1.083 343 N CA 2.919 55.984 53.050 0.026 0.000 0.703 343 N CB -1.173 37.327 38.487 0.021 0.000 1.005 343 N HN 2.517 nan 8.380 nan 0.000 0.550 344 G N -3.049 105.764 108.800 0.022 0.000 2.195 344 G HA2 -0.326 4.128 3.960 0.825 0.000 0.246 344 G HA3 -0.326 4.128 3.960 0.825 0.000 0.246 344 G C 1.140 176.046 174.900 0.011 0.000 0.984 344 G CA 0.725 45.844 45.100 0.032 0.000 0.633 344 G HN 0.556 nan 8.290 nan 0.000 0.525 345 S N 0.032 115.707 115.700 -0.043 0.000 2.383 345 S HA 0.320 5.284 4.470 0.825 0.000 0.227 345 S C 1.425 176.006 174.600 -0.032 0.000 1.026 345 S CA 1.403 59.559 58.200 -0.073 0.000 0.981 345 S CB 0.016 63.111 63.200 -0.176 0.000 0.818 345 S HN 1.492 nan 8.310 nan 0.000 0.472 346 G N -0.286 108.486 108.800 -0.046 0.000 2.537 346 G HA2 0.625 5.080 3.960 0.825 0.000 0.308 346 G HA3 0.625 5.080 3.960 0.825 0.000 0.308 346 G C -1.758 173.246 174.900 0.173 0.000 1.237 346 G CA -0.638 44.488 45.100 0.043 0.000 0.968 346 G HN 0.170 nan 8.290 nan 0.000 0.481 347 F N 1.867 121.833 119.950 0.026 0.000 2.553 347 F HA 0.531 5.561 4.527 0.839 0.000 0.335 347 F C -0.604 175.242 175.800 0.077 0.000 1.148 347 F CA -0.836 57.197 58.000 0.054 0.000 0.963 347 F CB 1.798 40.816 39.000 0.029 0.000 1.217 347 F HN 0.316 nan 8.300 nan 0.000 0.441 348 V N 4.749 124.485 119.914 -0.296 0.000 2.461 348 V HA 0.288 4.903 4.120 0.825 0.000 0.275 348 V C 0.398 176.237 176.094 -0.426 0.000 1.047 348 V CA -0.370 61.826 62.300 -0.174 0.000 0.955 348 V CB 1.428 33.312 31.823 0.101 0.000 0.988 348 V HN 0.820 nan 8.190 nan 0.000 0.471 349 T N 2.548 116.992 114.554 -0.184 0.000 2.869 349 T HA 0.234 5.078 4.350 0.825 0.000 0.295 349 T C 1.127 175.806 174.700 -0.034 0.000 0.987 349 T CA -0.419 61.606 62.100 -0.125 0.000 1.109 349 T CB 0.889 69.800 68.868 0.071 0.000 0.932 349 T HN 0.674 nan 8.240 nan 0.000 0.518 350 R N 1.191 121.587 120.500 -0.173 0.000 2.117 350 R HA -0.190 4.645 4.340 0.825 0.000 0.243 350 R C 2.003 178.194 176.300 -0.181 0.000 1.143 350 R CA 1.891 57.760 56.100 -0.385 0.000 0.968 350 R CB -0.320 29.552 30.300 -0.714 0.000 0.863 350 R HN 0.802 nan 8.270 nan 0.000 0.444 351 E N 0.074 120.239 120.200 -0.059 0.000 2.077 351 E HA -0.206 4.639 4.350 0.825 0.000 0.193 351 E C 1.520 178.165 176.600 0.075 0.000 0.989 351 E CA 1.415 57.819 56.400 0.007 0.000 0.800 351 E CB -0.455 29.274 29.700 0.048 0.000 0.746 351 E HN 0.425 nan 8.360 nan 0.000 0.452 352 F N 0.313 120.259 119.950 -0.007 0.000 2.216 352 F HA -0.054 4.907 4.527 0.723 0.000 0.300 352 F C 1.678 177.491 175.800 0.021 0.000 1.085 352 F CA 1.089 59.104 58.000 0.025 0.000 1.326 352 F CB -0.073 38.957 39.000 0.049 0.000 1.027 352 F HN 0.024 nan 8.300 nan 0.000 0.497 353 L N -0.346 120.815 121.223 -0.103 0.000 2.217 353 L HA -0.077 4.757 4.340 0.825 0.000 0.211 353 L C 2.464 179.254 176.870 -0.135 0.000 1.107 353 L CA 0.864 55.611 54.840 -0.155 0.000 0.783 353 L CB -0.531 41.529 42.059 0.002 0.000 0.919 353 L HN -0.007 nan 8.230 nan 0.000 0.442 354 R N -0.167 120.267 120.500 -0.111 0.000 2.148 354 R HA -0.088 4.747 4.340 0.825 0.000 0.223 354 R C 2.506 178.755 176.300 -0.085 0.000 1.088 354 R CA 1.350 57.401 56.100 -0.082 0.000 0.985 354 R CB -0.186 30.072 30.300 -0.069 0.000 0.880 354 R HN 0.394 nan 8.270 nan 0.000 0.451 355 S N 0.282 115.910 115.700 -0.119 0.000 2.522 355 S HA 0.045 5.010 4.470 0.825 0.000 0.227 355 S C 0.877 175.393 174.600 -0.140 0.000 0.986 355 S CA -0.012 58.127 58.200 -0.101 0.000 0.929 355 S CB -0.199 62.964 63.200 -0.060 0.000 0.769 355 S HN 0.081 nan 8.310 nan 0.000 0.529 356 L N 2.739 123.838 121.223 -0.206 0.000 2.467 356 L HA 0.247 5.082 4.340 0.825 0.000 0.270 356 L C 1.046 177.892 176.870 -0.039 0.000 1.205 356 L CA -0.639 54.107 54.840 -0.156 0.000 0.828 356 L CB 0.310 42.274 42.059 -0.158 0.000 1.101 356 L HN 0.397 nan 8.230 nan 0.000 0.479 357 R N 1.857 122.362 120.500 0.009 0.000 2.679 357 R HA 0.259 5.093 4.340 0.825 0.000 0.269 357 R C -0.580 175.774 176.300 0.090 0.000 1.076 357 R CA -0.677 55.450 56.100 0.046 0.000 1.160 357 R CB 0.485 30.815 30.300 0.049 0.000 1.054 357 R HN 0.396 nan 8.270 nan 0.000 0.507 358 K N 1.304 121.704 120.400 0.000 0.000 2.355 358 K HA 0.086 4.901 4.320 0.825 0.000 0.270 358 K C -1.726 174.748 176.600 -0.210 0.000 1.003 358 K CA -1.404 54.827 56.287 -0.093 0.000 0.957 358 K CB 0.701 33.143 32.500 -0.097 0.000 0.939 358 K HN 0.549 nan 8.250 nan 0.000 0.482 359 P HA 0.076 nan 4.420 nan 0.000 0.258 359 P C 0.016 177.037 177.300 -0.464 0.000 1.416 359 P CA 0.155 62.987 63.100 -0.447 0.000 0.927 359 P CB 0.145 31.559 31.700 -0.478 0.000 1.444 360 F N 1.163 121.015 119.950 -0.163 0.000 2.206 360 F HA -0.114 4.931 4.527 0.862 0.000 0.298 360 F C 2.589 178.350 175.800 -0.065 0.000 1.090 360 F CA 1.594 59.514 58.000 -0.134 0.000 1.323 360 F CB -1.369 37.535 39.000 -0.159 0.000 1.028 360 F HN -0.016 nan 8.300 nan 0.000 0.492 361 S N -0.401 115.347 115.700 0.081 0.000 2.419 361 S HA -0.184 4.781 4.470 0.825 0.000 0.233 361 S C 1.396 176.000 174.600 0.008 0.000 1.016 361 S CA 1.499 59.712 58.200 0.021 0.000 0.974 361 S CB -0.573 62.617 63.200 -0.016 0.000 0.786 361 S HN 0.330 nan 8.310 nan 0.000 0.492 362 D N 1.473 121.859 120.400 -0.023 0.000 2.277 362 D HA 0.166 5.301 4.640 0.825 0.000 0.208 362 D C 1.747 178.044 176.300 -0.005 0.000 0.962 362 D CA 0.498 54.478 54.000 -0.032 0.000 0.865 362 D CB -0.288 40.466 40.800 -0.077 0.000 0.939 362 D HN 0.465 nan 8.370 nan 0.000 0.510 363 I N 0.469 121.056 120.570 0.028 0.000 2.233 363 I HA -0.178 4.487 4.170 0.825 0.000 0.243 363 I C 2.199 178.387 176.117 0.118 0.000 1.093 363 I CA 0.922 62.271 61.300 0.081 0.000 1.380 363 I CB -0.020 38.084 38.000 0.172 0.000 1.067 363 I HN -0.102 nan 8.210 nan 0.000 0.413 364 I N -0.057 120.598 120.570 0.142 0.000 2.584 364 I HA -0.144 4.521 4.170 0.825 0.000 0.255 364 I C 2.435 178.674 176.117 0.203 0.000 1.145 364 I CA 0.523 61.930 61.300 0.178 0.000 1.462 364 I CB -0.187 37.959 38.000 0.243 0.000 1.102 364 I HN 0.137 nan 8.210 nan 0.000 0.433 365 E N 2.003 122.287 120.200 0.141 0.000 2.070 365 E HA -0.207 4.638 4.350 0.825 0.000 0.197 365 E C -0.617 176.069 176.600 0.142 0.000 1.004 365 E CA 2.071 58.548 56.400 0.128 0.000 0.805 365 E CB -1.193 28.533 29.700 0.043 0.000 0.744 365 E HN 0.285 nan 8.360 nan 0.000 0.451 366 P HA -0.060 nan 4.420 nan 0.000 0.219 366 P C 0.704 178.028 177.300 0.040 0.000 1.150 366 P CA 1.372 64.499 63.100 0.045 0.000 0.814 366 P CB 0.091 31.781 31.700 -0.016 0.000 0.787 367 K N -1.154 119.222 120.400 -0.040 0.000 2.057 367 K HA -0.087 4.727 4.320 0.825 0.000 0.207 367 K C 1.778 178.402 176.600 0.039 0.000 1.049 367 K CA 1.321 57.537 56.287 -0.118 0.000 0.931 367 K CB -1.180 31.163 32.500 -0.261 0.000 0.714 367 K HN 0.069 nan 8.250 nan 0.000 0.440 368 F N 1.595 121.572 119.950 0.045 0.000 2.046 368 F HA -0.275 4.740 4.527 0.813 0.000 0.297 368 F C 2.574 178.425 175.800 0.085 0.000 1.123 368 F CA 1.622 59.665 58.000 0.071 0.000 1.199 368 F CB -0.658 38.373 39.000 0.051 0.000 0.972 368 F HN -0.039 nan 8.300 nan 0.000 0.474 369 E N -0.216 120.154 120.200 0.282 0.000 2.108 369 E HA -0.334 4.511 4.350 0.825 0.000 0.203 369 E C 1.878 178.582 176.600 0.174 0.000 1.022 369 E CA 1.623 58.134 56.400 0.186 0.000 0.823 369 E CB -1.255 28.529 29.700 0.140 0.000 0.744 369 E HN 0.565 nan 8.360 nan 0.000 0.456 370 F N 0.621 120.598 119.950 0.045 0.000 2.146 370 F HA -0.037 4.984 4.527 0.822 0.000 0.298 370 F C 2.418 178.262 175.800 0.072 0.000 1.096 370 F CA 1.441 59.463 58.000 0.036 0.000 1.275 370 F CB -0.533 38.452 39.000 -0.025 0.000 1.008 370 F HN 0.187 nan 8.300 nan 0.000 0.480 371 A N -0.251 122.629 122.820 0.100 0.000 1.972 371 A HA -0.105 4.709 4.320 0.825 0.000 0.219 371 A C 2.217 179.810 177.584 0.014 0.000 1.169 371 A CA 1.842 53.898 52.037 0.031 0.000 0.635 371 A CB -1.280 17.710 19.000 -0.017 0.000 0.810 371 A HN 0.302 nan 8.150 nan 0.000 0.446 372 V N -0.037 119.900 119.914 0.039 0.000 2.323 372 V HA -0.227 4.388 4.120 0.825 0.000 0.244 372 V C 2.374 178.452 176.094 -0.027 0.000 1.041 372 V CA 2.222 64.547 62.300 0.042 0.000 1.025 372 V CB -0.642 31.233 31.823 0.087 0.000 0.656 372 V HN 0.529 nan 8.190 nan 0.000 0.451 373 K N -0.728 119.631 120.400 -0.068 0.000 2.147 373 K HA -0.173 4.641 4.320 0.825 0.000 0.205 373 K C 2.066 178.563 176.600 -0.171 0.000 1.049 373 K CA 1.662 57.883 56.287 -0.110 0.000 0.936 373 K CB -0.299 32.139 32.500 -0.103 0.000 0.722 373 K HN 0.400 nan 8.250 nan 0.000 0.446 374 F N 2.501 122.183 119.950 -0.447 0.000 2.113 374 F HA -0.125 4.897 4.527 0.825 0.000 0.297 374 F C 1.714 177.362 175.800 -0.254 0.000 1.103 374 F CA 1.294 59.020 58.000 -0.456 0.000 1.248 374 F CB -0.179 38.431 39.000 -0.650 0.000 0.999 374 F HN -0.005 nan 8.300 nan 0.000 0.475 375 N N 0.660 119.289 118.700 -0.119 0.000 2.364 375 N HA -0.122 5.112 4.740 0.825 0.000 0.183 375 N C 1.824 177.232 175.510 -0.170 0.000 1.022 375 N CA 1.034 54.005 53.050 -0.133 0.000 0.883 375 N CB -0.617 37.860 38.487 -0.017 0.000 0.965 375 N HN 0.386 nan 8.380 nan 0.000 0.438 376 A N 0.370 123.090 122.820 -0.167 0.000 2.070 376 A HA -0.038 4.777 4.320 0.825 0.000 0.220 376 A C 2.048 179.516 177.584 -0.192 0.000 1.159 376 A CA 0.719 52.670 52.037 -0.143 0.000 0.656 376 A CB -0.485 18.447 19.000 -0.114 0.000 0.800 376 A HN 0.270 nan 8.150 nan 0.000 0.453 377 L N -1.072 119.963 121.223 -0.315 0.000 2.478 377 L HA -0.002 4.833 4.340 0.825 0.000 0.223 377 L C 0.244 176.922 176.870 -0.320 0.000 1.140 377 L CA 0.407 55.031 54.840 -0.360 0.000 0.842 377 L CB -0.587 41.144 42.059 -0.547 0.000 0.953 377 L HN 0.442 nan 8.230 nan 0.000 0.452 378 E N 0.779 120.828 120.200 -0.252 0.000 2.297 378 E HA -0.212 4.633 4.350 0.825 0.000 0.228 378 E C -0.310 176.237 176.600 -0.089 0.000 1.213 378 E CA 0.067 56.389 56.400 -0.130 0.000 0.712 378 E CB -1.706 27.964 29.700 -0.051 0.000 1.202 378 E HN 0.458 nan 8.360 nan 0.000 0.376 379 L N 1.292 122.398 121.223 -0.194 0.000 2.397 379 L HA 0.197 5.031 4.340 0.825 0.000 0.271 379 L C 1.004 177.871 176.870 -0.005 0.000 1.148 379 L CA -0.294 54.475 54.840 -0.118 0.000 0.825 379 L CB 0.338 42.251 42.059 -0.243 0.000 1.117 379 L HN 0.144 nan 8.230 nan 0.000 0.456 380 D N -0.444 119.993 120.400 0.063 0.000 2.478 380 D HA 0.092 5.227 4.640 0.825 0.000 0.263 380 D C 0.412 176.698 176.300 -0.024 0.000 1.153 380 D CA -0.640 53.376 54.000 0.026 0.000 1.038 380 D CB 0.708 41.515 40.800 0.012 0.000 1.120 380 D HN 0.352 nan 8.370 nan 0.000 0.564 381 D N -0.649 119.742 120.400 -0.015 0.000 2.158 381 D HA -0.188 4.947 4.640 0.825 0.000 0.197 381 D C 1.968 178.049 176.300 -0.365 0.000 0.995 381 D CA 2.001 55.943 54.000 -0.097 0.000 0.846 381 D CB -0.247 40.698 40.800 0.242 0.000 0.941 381 D HN 0.516 nan 8.370 nan 0.000 0.456 382 S N 0.421 115.854 115.700 -0.444 0.000 2.428 382 S HA -0.112 4.852 4.470 0.825 0.000 0.230 382 S C 1.465 175.868 174.600 -0.328 0.000 1.014 382 S CA 0.715 58.505 58.200 -0.684 0.000 0.957 382 S CB 0.043 62.702 63.200 -0.902 0.000 0.784 382 S HN 0.100 nan 8.310 nan 0.000 0.499 383 D N 2.140 122.499 120.400 -0.068 0.000 2.084 383 D HA 0.025 5.160 4.640 0.825 0.000 0.196 383 D C 2.068 178.379 176.300 0.017 0.000 0.985 383 D CA 1.002 55.034 54.000 0.054 0.000 0.826 383 D CB -0.434 40.423 40.800 0.095 0.000 0.978 383 D HN 0.357 nan 8.370 nan 0.000 0.456 384 L N 1.200 122.393 121.223 -0.050 0.000 2.042 384 L HA -0.198 4.637 4.340 0.825 0.000 0.210 384 L C 2.689 179.535 176.870 -0.039 0.000 1.076 384 L CA 1.162 56.014 54.840 0.020 0.000 0.749 384 L CB -0.501 41.540 42.059 -0.030 0.000 0.893 384 L HN -0.031 nan 8.230 nan 0.000 0.432 385 A N 0.231 122.847 122.820 -0.340 0.000 1.884 385 A HA -0.260 4.555 4.320 0.825 0.000 0.219 385 A C 2.249 179.937 177.584 0.173 0.000 1.197 385 A CA 2.066 54.015 52.037 -0.147 0.000 0.637 385 A CB -0.923 18.013 19.000 -0.107 0.000 0.827 385 A HN 0.388 nan 8.150 nan 0.000 0.450 386 L N -2.530 118.760 121.223 0.111 0.000 2.093 386 L HA -0.102 4.733 4.340 0.825 0.000 0.208 386 L C 2.452 179.477 176.870 0.257 0.000 1.085 386 L CA 1.255 56.204 54.840 0.181 0.000 0.755 386 L CB -0.427 41.701 42.059 0.115 0.000 0.904 386 L HN 0.502 nan 8.230 nan 0.000 0.435 387 F N 0.746 120.764 119.950 0.114 0.000 2.075 387 F HA -0.269 4.752 4.527 0.823 0.000 0.297 387 F C 2.346 178.229 175.800 0.138 0.000 1.113 387 F CA 1.492 59.574 58.000 0.137 0.000 1.218 387 F CB -0.118 38.975 39.000 0.154 0.000 0.984 387 F HN -0.113 nan 8.300 nan 0.000 0.472 388 I N 0.936 121.581 120.570 0.125 0.000 2.163 388 I HA -0.300 4.365 4.170 0.825 0.000 0.243 388 I C 2.769 178.977 176.117 0.151 0.000 1.085 388 I CA 1.542 62.872 61.300 0.049 0.000 1.347 388 I CB -2.277 35.751 38.000 0.047 0.000 1.044 388 I HN 0.242 nan 8.210 nan 0.000 0.408 389 A N 0.802 123.804 122.820 0.303 0.000 1.940 389 A HA -0.126 4.688 4.320 0.825 0.000 0.219 389 A C 2.570 180.229 177.584 0.126 0.000 1.176 389 A CA 2.094 54.286 52.037 0.259 0.000 0.631 389 A CB -0.746 18.398 19.000 0.240 0.000 0.814 389 A HN 0.439 nan 8.150 nan 0.000 0.446 390 A N -0.084 122.785 122.820 0.081 0.000 1.898 390 A HA -0.046 4.769 4.320 0.825 0.000 0.216 390 A C 2.105 179.664 177.584 -0.041 0.000 1.181 390 A CA 1.394 53.452 52.037 0.035 0.000 0.620 390 A CB -0.585 18.436 19.000 0.036 0.000 0.819 390 A HN 0.481 nan 8.150 nan 0.000 0.442 391 I N -0.516 119.959 120.570 -0.159 0.000 2.208 391 I HA -0.296 4.369 4.170 0.825 0.000 0.245 391 I C 2.281 178.378 176.117 -0.034 0.000 1.097 391 I CA 1.525 62.727 61.300 -0.163 0.000 1.363 391 I CB -0.266 37.573 38.000 -0.267 0.000 1.051 391 I HN 0.327 nan 8.210 nan 0.000 0.413 392 I N -0.168 120.413 120.570 0.017 0.000 2.277 392 I HA -0.182 4.483 4.170 0.825 0.000 0.243 392 I C 1.229 177.417 176.117 0.119 0.000 1.094 392 I CA 0.900 62.240 61.300 0.066 0.000 1.393 392 I CB 0.044 38.072 38.000 0.047 0.000 1.078 392 I HN 0.052 nan 8.210 nan 0.000 0.417 393 L N 1.723 123.018 121.223 0.121 0.000 2.672 393 L HA 0.083 4.918 4.340 0.825 0.000 0.238 393 L C -0.102 176.829 176.870 0.102 0.000 1.392 393 L CA -0.346 54.586 54.840 0.152 0.000 1.238 393 L CB -0.042 42.119 42.059 0.170 0.000 1.548 393 L HN 0.351 nan 8.230 nan 0.000 0.423 394 C N -0.259 119.091 119.300 0.083 0.000 2.281 394 C HA 0.576 5.531 4.460 0.825 0.000 0.325 394 C C 1.741 176.759 174.990 0.047 0.000 1.282 394 C CA -0.675 58.375 59.018 0.053 0.000 1.640 394 C CB 0.417 28.176 27.740 0.032 0.000 2.288 394 C HN 0.743 nan 8.230 nan 0.000 0.507 395 G N 3.113 111.935 108.800 0.036 0.000 3.026 395 G HA2 0.070 4.525 3.960 0.825 0.000 0.208 395 G HA3 0.070 4.525 3.960 0.825 0.000 0.208 395 G C 0.441 175.344 174.900 0.004 0.000 1.169 395 G CA 0.253 45.368 45.100 0.025 0.000 0.788 395 G HN 0.878 nan 8.290 nan 0.000 0.533 396 D N -0.059 120.337 120.400 -0.007 0.000 2.340 396 D HA 0.108 5.243 4.640 0.825 0.000 0.217 396 D C 0.799 177.051 176.300 -0.080 0.000 1.081 396 D CA -0.250 53.730 54.000 -0.032 0.000 0.842 396 D CB 0.533 41.317 40.800 -0.025 0.000 0.934 396 D HN -0.054 nan 8.370 nan 0.000 0.511 397 R N 1.789 122.240 120.500 -0.082 0.000 2.491 397 R HA 0.273 5.108 4.340 0.825 0.000 0.283 397 R C -2.392 173.785 176.300 -0.206 0.000 1.072 397 R CA -2.109 53.879 56.100 -0.188 0.000 1.048 397 R CB -0.651 29.615 30.300 -0.058 0.000 0.983 397 R HN 0.035 nan 8.270 nan 0.000 0.450 398 P HA 0.148 nan 4.420 nan 0.000 0.275 398 P C 0.598 177.854 177.300 -0.074 0.000 1.227 398 P CA 0.131 63.106 63.100 -0.208 0.000 0.781 398 P CB 0.721 32.268 31.700 -0.254 0.000 0.906 399 G N 1.753 110.542 108.800 -0.019 0.000 2.159 399 G HA2 -0.243 4.212 3.960 0.825 0.000 0.256 399 G HA3 -0.243 4.212 3.960 0.825 0.000 0.256 399 G C 0.009 174.925 174.900 0.027 0.000 0.977 399 G CA -0.461 44.654 45.100 0.024 0.000 0.652 399 G HN 0.508 nan 8.290 nan 0.000 0.531 400 L N 0.531 121.762 121.223 0.014 0.000 2.513 400 L HA 0.231 5.065 4.340 0.825 0.000 0.272 400 L C 1.988 178.863 176.870 0.009 0.000 1.187 400 L CA 0.225 55.076 54.840 0.019 0.000 0.895 400 L CB 0.882 42.949 42.059 0.013 0.000 1.147 400 L HN 0.407 nan 8.230 nan 0.000 0.483 401 M N 3.146 122.752 119.600 0.011 0.000 2.191 401 M HA -0.047 4.927 4.480 0.825 0.000 0.262 401 M C 0.659 176.963 176.300 0.006 0.000 1.083 401 M CA 1.248 56.546 55.300 -0.003 0.000 1.154 401 M CB 0.214 32.803 32.600 -0.018 0.000 1.344 401 M HN 0.567 nan 8.290 nan 0.000 0.431 402 N N 0.776 119.490 118.700 0.024 0.000 2.936 402 N HA 0.193 5.427 4.740 0.825 0.000 0.243 402 N C 0.213 175.737 175.510 0.023 0.000 1.149 402 N CA -0.134 52.934 53.050 0.031 0.000 0.914 402 N CB 0.675 39.198 38.487 0.060 0.000 1.179 402 N HN 0.013 nan 8.380 nan 0.000 0.502 403 V N 3.349 123.272 119.914 0.015 0.000 2.270 403 V HA -0.060 4.555 4.120 0.825 0.000 0.245 403 V C -0.618 175.485 176.094 0.015 0.000 1.043 403 V CA 1.513 63.821 62.300 0.013 0.000 1.014 403 V CB -1.151 30.676 31.823 0.007 0.000 0.645 403 V HN 0.508 nan 8.190 nan 0.000 0.447 404 P HA -0.223 nan 4.420 nan 0.000 0.216 404 P C 1.587 178.895 177.300 0.014 0.000 1.153 404 P CA 1.667 64.775 63.100 0.013 0.000 0.858 404 P CB -0.084 31.622 31.700 0.011 0.000 0.789 405 R N 0.713 121.223 120.500 0.015 0.000 2.083 405 R HA -0.098 4.736 4.340 0.825 0.000 0.237 405 R C 2.172 178.483 176.300 0.018 0.000 1.137 405 R CA 1.707 57.815 56.100 0.014 0.000 0.951 405 R CB -1.701 28.607 30.300 0.013 0.000 0.851 405 R HN 0.001 nan 8.270 nan 0.000 0.434 406 V N 1.169 121.096 119.914 0.023 0.000 2.332 406 V HA -0.240 4.374 4.120 0.825 0.000 0.248 406 V C 2.192 178.310 176.094 0.040 0.000 1.055 406 V CA 2.309 64.630 62.300 0.036 0.000 1.038 406 V CB -0.583 31.263 31.823 0.039 0.000 0.651 406 V HN 0.432 nan 8.190 nan 0.000 0.450 407 E N 0.240 120.458 120.200 0.030 0.000 2.085 407 E HA -0.242 4.603 4.350 0.825 0.000 0.194 407 E C 2.355 178.970 176.600 0.025 0.000 0.994 407 E CA 1.393 57.810 56.400 0.029 0.000 0.801 407 E CB -0.354 29.359 29.700 0.022 0.000 0.743 407 E HN 0.616 nan 8.360 nan 0.000 0.453 408 A N 1.177 124.006 122.820 0.015 0.000 1.883 408 A HA -0.197 4.618 4.320 0.825 0.000 0.217 408 A C 2.177 179.758 177.584 -0.006 0.000 1.186 408 A CA 1.304 53.341 52.037 0.001 0.000 0.624 408 A CB -0.645 18.352 19.000 -0.005 0.000 0.822 408 A HN 0.158 nan 8.150 nan 0.000 0.444 409 I N -0.690 119.888 120.570 0.015 0.000 2.226 409 I HA -0.294 4.370 4.170 0.825 0.000 0.245 409 I C 2.770 178.917 176.117 0.049 0.000 1.100 409 I CA 1.751 63.070 61.300 0.031 0.000 1.374 409 I CB -0.409 37.640 38.000 0.081 0.000 1.057 409 I HN 0.539 nan 8.210 nan 0.000 0.413 410 Q N 1.144 120.981 119.800 0.062 0.000 2.050 410 Q HA -0.298 4.537 4.340 0.825 0.000 0.202 410 Q C 1.814 177.856 176.000 0.069 0.000 0.980 410 Q CA 2.289 58.140 55.803 0.079 0.000 0.840 410 Q CB -0.073 28.708 28.738 0.071 0.000 0.898 410 Q HN 0.403 nan 8.270 nan 0.000 0.424 411 D N -0.900 119.525 120.400 0.042 0.000 2.149 411 D HA -0.135 5.000 4.640 0.825 0.000 0.198 411 D C 1.583 177.883 176.300 0.000 0.000 0.990 411 D CA 1.779 55.800 54.000 0.035 0.000 0.839 411 D CB -0.001 40.809 40.800 0.017 0.000 0.948 411 D HN 0.311 nan 8.370 nan 0.000 0.460 412 T N -0.143 114.374 114.554 -0.062 0.000 2.708 412 T HA -0.116 4.728 4.350 0.825 0.000 0.266 412 T C 2.087 176.722 174.700 -0.108 0.000 1.037 412 T CA 0.989 62.981 62.100 -0.180 0.000 1.146 412 T CB -0.280 68.351 68.868 -0.395 0.000 0.865 412 T HN 0.180 nan 8.240 nan 0.000 0.435 413 I N 0.802 121.391 120.570 0.032 0.000 2.163 413 I HA -0.174 4.491 4.170 0.825 0.000 0.243 413 I C 2.349 178.582 176.117 0.193 0.000 1.085 413 I CA 1.328 62.754 61.300 0.209 0.000 1.347 413 I CB -0.467 37.682 38.000 0.249 0.000 1.044 413 I HN 0.179 nan 8.210 nan 0.000 0.408 414 L N -0.009 121.323 121.223 0.182 0.000 2.046 414 L HA -0.216 4.618 4.340 0.825 0.000 0.208 414 L C 2.786 179.754 176.870 0.164 0.000 1.077 414 L CA 1.426 56.430 54.840 0.274 0.000 0.747 414 L CB -0.521 41.724 42.059 0.310 0.000 0.896 414 L HN 0.161 nan 8.230 nan 0.000 0.432 415 R N -0.350 120.180 120.500 0.050 0.000 2.081 415 R HA -0.148 4.687 4.340 0.825 0.000 0.235 415 R C 2.447 178.735 176.300 -0.020 0.000 1.131 415 R CA 1.370 57.442 56.100 -0.046 0.000 0.960 415 R CB -0.477 29.792 30.300 -0.052 0.000 0.856 415 R HN 0.372 nan 8.270 nan 0.000 0.436 416 A N 1.180 124.029 122.820 0.048 0.000 1.865 416 A HA -0.188 4.627 4.320 0.825 0.000 0.217 416 A C 2.065 179.738 177.584 0.149 0.000 1.191 416 A CA 1.276 53.382 52.037 0.115 0.000 0.623 416 A CB -0.661 18.471 19.000 0.220 0.000 0.826 416 A HN 0.266 nan 8.150 nan 0.000 0.444 417 L N 0.161 121.496 121.223 0.186 0.000 2.013 417 L HA -0.216 4.619 4.340 0.825 0.000 0.212 417 L C 2.313 179.307 176.870 0.207 0.000 1.073 417 L CA 2.814 57.803 54.840 0.249 0.000 0.753 417 L CB -0.689 41.587 42.059 0.362 0.000 0.890 417 L HN 0.616 nan 8.230 nan 0.000 0.432 418 E N -1.151 119.048 120.200 -0.002 0.000 2.077 418 E HA -0.266 4.579 4.350 0.825 0.000 0.193 418 E C 2.393 178.920 176.600 -0.121 0.000 0.989 418 E CA 1.928 58.149 56.400 -0.298 0.000 0.800 418 E CB -0.315 28.830 29.700 -0.925 0.000 0.746 418 E HN 0.531 nan 8.360 nan 0.000 0.452 419 F N 0.638 120.553 119.950 -0.059 0.000 2.134 419 F HA -0.204 4.818 4.527 0.825 0.000 0.299 419 F C 2.270 178.098 175.800 0.045 0.000 1.097 419 F CA 2.209 60.202 58.000 -0.012 0.000 1.264 419 F CB -1.553 37.454 39.000 0.011 0.000 1.001 419 F HN 0.275 nan 8.300 nan 0.000 0.479 420 H N -0.201 118.878 119.070 0.014 0.000 2.421 420 H HA -0.084 4.967 4.556 0.824 0.000 0.298 420 H C 1.989 177.347 175.328 0.051 0.000 1.087 420 H CA 1.922 57.989 56.048 0.032 0.000 1.330 420 H CB -0.448 29.345 29.762 0.052 0.000 1.388 420 H HN 0.441 nan 8.280 nan 0.000 0.526 421 L N -0.275 121.004 121.223 0.093 0.000 2.156 421 L HA -0.143 4.692 4.340 0.825 0.000 0.208 421 L C 2.515 179.405 176.870 0.033 0.000 1.095 421 L CA 1.064 55.958 54.840 0.089 0.000 0.770 421 L CB -0.385 41.751 42.059 0.128 0.000 0.914 421 L HN 0.414 nan 8.230 nan 0.000 0.439 422 Q N -0.152 119.640 119.800 -0.013 0.000 2.020 422 Q HA -0.197 4.638 4.340 0.825 0.000 0.202 422 Q C 2.458 178.424 176.000 -0.056 0.000 0.982 422 Q CA 1.837 57.621 55.803 -0.031 0.000 0.838 422 Q CB -0.197 28.514 28.738 -0.045 0.000 0.899 422 Q HN 0.553 nan 8.270 nan 0.000 0.423 423 A N 1.084 123.846 122.820 -0.096 0.000 1.855 423 A HA -0.216 4.598 4.320 0.825 0.000 0.215 423 A C 1.837 179.308 177.584 -0.189 0.000 1.191 423 A CA 1.813 53.773 52.037 -0.127 0.000 0.613 423 A CB -0.682 18.241 19.000 -0.127 0.000 0.829 423 A HN 0.318 nan 8.150 nan 0.000 0.442 424 N N -0.707 117.815 118.700 -0.297 0.000 2.270 424 N HA -0.083 5.152 4.740 0.825 0.000 0.181 424 N C 0.089 175.316 175.510 -0.472 0.000 1.016 424 N CA 0.905 53.716 53.050 -0.398 0.000 0.870 424 N CB -0.123 38.044 38.487 -0.533 0.000 0.979 424 N HN 0.596 nan 8.380 nan 0.000 0.431 425 H N -0.729 118.261 119.070 -0.134 0.000 2.380 425 H HA 0.216 5.266 4.556 0.824 0.000 0.231 425 H C -1.743 173.543 175.328 -0.069 0.000 1.415 425 H CA -1.270 54.725 56.048 -0.088 0.000 1.433 425 H CB 1.577 31.295 29.762 -0.074 0.000 1.544 425 H HN 0.267 nan 8.280 nan 0.000 0.503 426 P HA -0.140 nan 4.420 nan 0.000 0.218 426 P C 0.737 178.037 177.300 0.001 0.000 1.148 426 P CA 1.169 64.261 63.100 -0.014 0.000 0.822 426 P CB 0.683 32.362 31.700 -0.035 0.000 0.784 427 D N -0.497 119.912 120.400 0.014 0.000 2.366 427 D HA 0.106 5.240 4.640 0.825 0.000 0.205 427 D C 0.869 177.183 176.300 0.024 0.000 1.022 427 D CA 0.168 54.176 54.000 0.013 0.000 0.868 427 D CB -0.102 40.703 40.800 0.009 0.000 0.953 427 D HN 0.073 nan 8.370 nan 0.000 0.514 428 A N 1.762 124.607 122.820 0.042 0.000 2.473 428 A HA 0.087 4.902 4.320 0.825 0.000 0.282 428 A C 0.526 178.123 177.584 0.022 0.000 1.163 428 A CA 0.034 52.087 52.037 0.028 0.000 0.827 428 A CB -0.108 18.895 19.000 0.004 0.000 1.098 428 A HN 0.043 nan 8.150 nan 0.000 0.515 429 Q N 0.739 120.565 119.800 0.043 0.000 2.354 429 Q HA 0.300 5.135 4.340 0.825 0.000 0.244 429 Q C -0.531 175.558 176.000 0.149 0.000 0.969 429 Q CA -0.256 55.576 55.803 0.048 0.000 0.885 429 Q CB 0.445 29.248 28.738 0.108 0.000 1.241 429 Q HN 0.738 nan 8.270 nan 0.000 0.461 430 Y N -0.799 119.514 120.300 0.021 0.000 4.469 430 Y HA -0.290 4.754 4.550 0.824 0.000 0.220 430 Y C 0.890 176.803 175.900 0.022 0.000 1.078 430 Y CA 0.171 58.290 58.100 0.031 0.000 1.881 430 Y CB -1.300 37.167 38.460 0.013 0.000 1.608 430 Y HN 0.580 nan 8.280 nan 0.000 0.634 431 L N -0.896 120.393 121.223 0.110 0.000 2.093 431 L HA -0.141 4.694 4.340 0.825 0.000 0.208 431 L C 2.203 179.122 176.870 0.081 0.000 1.085 431 L CA 2.058 56.918 54.840 0.033 0.000 0.755 431 L CB -0.744 41.282 42.059 -0.056 0.000 0.904 431 L HN 0.360 nan 8.230 nan 0.000 0.435 432 F N 1.705 121.660 119.950 0.008 0.000 2.084 432 F HA -0.062 4.960 4.527 0.825 0.000 0.296 432 F C -0.498 175.350 175.800 0.080 0.000 1.111 432 F CA 1.477 59.503 58.000 0.043 0.000 1.224 432 F CB -1.655 37.369 39.000 0.040 0.000 0.991 432 F HN 0.150 nan 8.300 nan 0.000 0.471 433 P HA -0.182 nan 4.420 nan 0.000 0.218 433 P C 1.155 178.439 177.300 -0.027 0.000 1.149 433 P CA 1.819 64.906 63.100 -0.021 0.000 0.817 433 P CB -0.192 31.610 31.700 0.169 0.000 0.785 434 K N -0.330 120.082 120.400 0.020 0.000 2.097 434 K HA -0.055 4.759 4.320 0.825 0.000 0.206 434 K C 2.331 178.921 176.600 -0.017 0.000 1.049 434 K CA 0.948 57.236 56.287 0.001 0.000 0.933 434 K CB -0.588 31.906 32.500 -0.010 0.000 0.717 434 K HN 0.149 nan 8.250 nan 0.000 0.442 435 L N 0.882 122.067 121.223 -0.063 0.000 2.083 435 L HA -0.205 4.630 4.340 0.825 0.000 0.209 435 L C 2.274 179.209 176.870 0.109 0.000 1.083 435 L CA 1.027 55.851 54.840 -0.026 0.000 0.752 435 L CB -0.286 41.727 42.059 -0.077 0.000 0.899 435 L HN 0.223 nan 8.230 nan 0.000 0.433 436 L N -0.806 120.371 121.223 -0.078 0.000 2.046 436 L HA -0.263 4.572 4.340 0.825 0.000 0.208 436 L C 2.653 179.557 176.870 0.057 0.000 1.077 436 L CA 1.115 55.924 54.840 -0.051 0.000 0.747 436 L CB -0.405 41.536 42.059 -0.198 0.000 0.896 436 L HN 0.293 nan 8.230 nan 0.000 0.432 437 Q N 0.295 120.127 119.800 0.052 0.000 2.124 437 Q HA -0.205 4.630 4.340 0.825 0.000 0.202 437 Q C 2.081 178.178 176.000 0.163 0.000 0.977 437 Q CA 1.574 57.428 55.803 0.086 0.000 0.850 437 Q CB -0.004 28.772 28.738 0.062 0.000 0.901 437 Q HN 0.141 nan 8.270 nan 0.000 0.429 438 K N -0.236 120.303 120.400 0.231 0.000 2.152 438 K HA -0.098 4.717 4.320 0.825 0.000 0.206 438 K C 2.010 178.857 176.600 0.411 0.000 1.048 438 K CA 1.463 57.988 56.287 0.396 0.000 0.933 438 K CB -0.335 32.462 32.500 0.496 0.000 0.721 438 K HN 0.419 nan 8.250 nan 0.000 0.447 439 M N -0.031 119.770 119.600 0.334 0.000 2.175 439 M HA -0.090 4.884 4.480 0.825 0.000 0.264 439 M C 2.299 178.661 176.300 0.103 0.000 1.063 439 M CA 1.481 56.889 55.300 0.179 0.000 1.119 439 M CB -0.357 32.295 32.600 0.088 0.000 1.377 439 M HN 0.099 nan 8.290 nan 0.000 0.415 440 A N 0.454 123.337 122.820 0.104 0.000 1.933 440 A HA -0.177 4.638 4.320 0.825 0.000 0.218 440 A C 1.661 179.292 177.584 0.079 0.000 1.175 440 A CA 1.937 54.019 52.037 0.075 0.000 0.628 440 A CB -0.648 18.393 19.000 0.067 0.000 0.814 440 A HN 0.362 nan 8.150 nan 0.000 0.444 441 D N 0.054 120.529 120.400 0.125 0.000 2.117 441 D HA -0.102 5.033 4.640 0.825 0.000 0.197 441 D C 1.849 178.153 176.300 0.008 0.000 0.987 441 D CA 0.949 55.025 54.000 0.127 0.000 0.829 441 D CB -0.340 40.637 40.800 0.296 0.000 0.961 441 D HN 0.445 nan 8.370 nan 0.000 0.460 442 L N 0.173 121.377 121.223 -0.032 0.000 2.141 442 L HA -0.170 4.664 4.340 0.825 0.000 0.209 442 L C 2.970 179.829 176.870 -0.018 0.000 1.094 442 L CA 1.412 56.169 54.840 -0.137 0.000 0.763 442 L CB -0.439 41.557 42.059 -0.104 0.000 0.908 442 L HN 0.026 nan 8.230 nan 0.000 0.437 443 R N -0.056 120.453 120.500 0.016 0.000 2.073 443 R HA -0.230 4.604 4.340 0.825 0.000 0.234 443 R C 2.028 178.354 176.300 0.043 0.000 1.134 443 R CA 1.852 57.974 56.100 0.037 0.000 0.952 443 R CB -1.298 29.022 30.300 0.033 0.000 0.850 443 R HN 0.351 nan 8.270 nan 0.000 0.433 444 Q N -0.204 119.614 119.800 0.030 0.000 2.124 444 Q HA -0.016 4.819 4.340 0.825 0.000 0.202 444 Q C 2.019 178.031 176.000 0.020 0.000 0.977 444 Q CA 1.645 57.465 55.803 0.027 0.000 0.850 444 Q CB -0.379 28.376 28.738 0.028 0.000 0.901 444 Q HN 0.492 nan 8.270 nan 0.000 0.429 445 L N -0.794 120.425 121.223 -0.007 0.000 2.017 445 L HA -0.107 4.727 4.340 0.825 0.000 0.208 445 L C 2.158 179.082 176.870 0.089 0.000 1.073 445 L CA 1.504 56.318 54.840 -0.043 0.000 0.745 445 L CB -0.788 41.153 42.059 -0.196 0.000 0.894 445 L HN 0.151 nan 8.230 nan 0.000 0.432 446 V N -1.137 118.894 119.914 0.195 0.000 2.358 446 V HA -0.282 4.333 4.120 0.825 0.000 0.246 446 V C 2.442 178.644 176.094 0.180 0.000 1.047 446 V CA 2.057 64.526 62.300 0.281 0.000 1.035 446 V CB -1.019 30.920 31.823 0.194 0.000 0.658 446 V HN 0.505 nan 8.190 nan 0.000 0.452 447 T N -0.128 114.492 114.554 0.111 0.000 2.652 447 T HA -0.252 4.593 4.350 0.825 0.000 0.267 447 T C 1.824 176.550 174.700 0.043 0.000 1.039 447 T CA 1.978 64.121 62.100 0.072 0.000 1.153 447 T CB -0.286 68.612 68.868 0.050 0.000 0.863 447 T HN 0.594 nan 8.240 nan 0.000 0.428 448 E N -0.449 119.773 120.200 0.038 0.000 2.153 448 E HA -0.163 4.682 4.350 0.825 0.000 0.194 448 E C 2.039 178.635 176.600 -0.007 0.000 0.988 448 E CA 0.950 57.352 56.400 0.003 0.000 0.811 448 E CB -0.128 29.570 29.700 -0.005 0.000 0.746 448 E HN 0.599 nan 8.360 nan 0.000 0.466 449 H N 0.450 119.490 119.070 -0.051 0.000 2.326 449 H HA -0.030 5.018 4.556 0.820 0.000 0.301 449 H C 1.962 177.170 175.328 -0.201 0.000 1.081 449 H CA 1.847 57.849 56.048 -0.078 0.000 1.334 449 H CB -0.133 29.669 29.762 0.067 0.000 1.385 449 H HN 0.143 nan 8.280 nan 0.000 0.504 450 A N 0.454 123.185 122.820 -0.147 0.000 1.917 450 A HA -0.281 4.534 4.320 0.825 0.000 0.219 450 A C 2.292 179.731 177.584 -0.242 0.000 1.182 450 A CA 2.029 53.905 52.037 -0.269 0.000 0.633 450 A CB -0.721 18.261 19.000 -0.031 0.000 0.819 450 A HN 0.677 nan 8.150 nan 0.000 0.448 451 Q N -1.244 118.467 119.800 -0.148 0.000 2.124 451 Q HA -0.109 4.726 4.340 0.825 0.000 0.202 451 Q C 2.181 178.077 176.000 -0.172 0.000 0.977 451 Q CA 1.708 57.438 55.803 -0.123 0.000 0.850 451 Q CB -0.226 28.466 28.738 -0.078 0.000 0.901 451 Q HN 0.728 nan 8.270 nan 0.000 0.429 452 M N -0.729 118.732 119.600 -0.233 0.000 2.254 452 M HA -0.085 4.890 4.480 0.825 0.000 0.265 452 M C 1.814 177.934 176.300 -0.301 0.000 1.066 452 M CA 0.816 55.962 55.300 -0.256 0.000 1.123 452 M CB 0.060 32.502 32.600 -0.263 0.000 1.388 452 M HN 0.265 nan 8.290 nan 0.000 0.425 453 M N -0.117 119.242 119.600 -0.401 0.000 2.319 453 M HA -0.123 4.852 4.480 0.825 0.000 0.265 453 M C 1.976 178.163 176.300 -0.187 0.000 1.068 453 M CA 1.303 56.397 55.300 -0.342 0.000 1.118 453 M CB -1.177 31.043 32.600 -0.633 0.000 1.395 453 M HN 0.232 nan 8.290 nan 0.000 0.435 454 Q N 0.298 119.994 119.800 -0.173 0.000 2.084 454 Q HA -0.106 4.728 4.340 0.825 0.000 0.202 454 Q C 2.162 178.101 176.000 -0.101 0.000 0.978 454 Q CA 1.221 56.966 55.803 -0.096 0.000 0.844 454 Q CB -0.466 28.225 28.738 -0.078 0.000 0.898 454 Q HN 0.422 nan 8.270 nan 0.000 0.426 455 R N 0.369 120.784 120.500 -0.142 0.000 2.092 455 R HA 0.009 4.844 4.340 0.825 0.000 0.231 455 R C 2.349 178.541 176.300 -0.181 0.000 1.119 455 R CA 0.776 56.785 56.100 -0.153 0.000 0.970 455 R CB -0.719 29.474 30.300 -0.177 0.000 0.864 455 R HN 0.351 nan 8.270 nan 0.000 0.440 456 I N 0.631 121.069 120.570 -0.220 0.000 2.353 456 I HA -0.208 4.457 4.170 0.825 0.000 0.248 456 I C 2.517 178.566 176.117 -0.112 0.000 1.119 456 I CA 1.062 62.211 61.300 -0.251 0.000 1.417 456 I CB -0.248 37.545 38.000 -0.344 0.000 1.078 456 I HN 0.089 nan 8.210 nan 0.000 0.421 457 K N 1.256 121.626 120.400 -0.051 0.000 2.147 457 K HA -0.234 4.580 4.320 0.825 0.000 0.205 457 K C 2.127 178.720 176.600 -0.012 0.000 1.049 457 K CA 1.442 57.732 56.287 0.006 0.000 0.936 457 K CB 0.134 32.654 32.500 0.033 0.000 0.722 457 K HN -0.021 nan 8.250 nan 0.000 0.446 458 K N -0.183 120.192 120.400 -0.042 0.000 2.128 458 K HA -0.017 4.797 4.320 0.825 0.000 0.202 458 K C 1.830 178.401 176.600 -0.048 0.000 1.050 458 K CA 1.813 58.077 56.287 -0.039 0.000 0.966 458 K CB -0.077 32.396 32.500 -0.045 0.000 0.759 458 K HN 0.262 nan 8.250 nan 0.000 0.454 459 T N -1.969 112.539 114.554 -0.077 0.000 3.040 459 T HA 0.151 4.995 4.350 0.825 0.000 0.252 459 T C 0.382 175.036 174.700 -0.076 0.000 1.064 459 T CA 0.067 62.119 62.100 -0.081 0.000 1.110 459 T CB 0.027 68.829 68.868 -0.111 0.000 0.921 459 T HN -0.035 nan 8.240 nan 0.000 0.480 460 E N 2.851 122.998 120.200 -0.088 0.000 2.674 460 E HA 0.188 5.033 4.350 0.825 0.000 0.240 460 E C 1.090 177.690 176.600 -0.001 0.000 1.213 460 E CA -0.015 56.354 56.400 -0.051 0.000 1.357 460 E CB 0.494 30.139 29.700 -0.092 0.000 1.467 460 E HN 0.714 nan 8.360 nan 0.000 0.448 461 T N -2.648 111.909 114.554 0.005 0.000 2.929 461 T HA -0.163 4.682 4.350 0.825 0.000 0.271 461 T C 1.600 176.329 174.700 0.049 0.000 1.085 461 T CA 0.937 63.053 62.100 0.026 0.000 1.125 461 T CB 0.151 69.028 68.868 0.016 0.000 0.874 461 T HN 0.228 nan 8.240 nan 0.000 0.494 462 E N 1.099 121.327 120.200 0.048 0.000 2.274 462 E HA 0.005 4.850 4.350 0.825 0.000 0.194 462 E C 0.050 176.715 176.600 0.108 0.000 0.996 462 E CA 0.432 56.870 56.400 0.063 0.000 0.840 462 E CB -0.007 29.719 29.700 0.044 0.000 0.772 462 E HN 0.463 nan 8.360 nan 0.000 0.491 463 T N 0.643 115.273 114.554 0.126 0.000 2.913 463 T HA 0.187 5.032 4.350 0.825 0.000 0.297 463 T C -0.125 174.750 174.700 0.292 0.000 1.029 463 T CA -0.183 62.053 62.100 0.225 0.000 1.104 463 T CB 1.389 70.368 68.868 0.184 0.000 0.964 463 T HN 0.125 nan 8.240 nan 0.000 0.532 464 S N 2.266 118.231 115.700 0.441 0.000 2.503 464 S HA 0.688 5.653 4.470 0.825 0.000 0.301 464 S C -0.952 173.870 174.600 0.369 0.000 1.087 464 S CA -1.033 57.347 58.200 0.300 0.000 1.042 464 S CB 1.238 64.523 63.200 0.142 0.000 1.043 464 S HN 0.483 nan 8.310 nan 0.000 0.489 465 L N 3.602 124.981 121.223 0.260 0.000 2.322 465 L HA 0.432 5.267 4.340 0.825 0.000 0.281 465 L C 0.017 176.981 176.870 0.157 0.000 1.014 465 L CA -0.401 54.598 54.840 0.264 0.000 0.815 465 L CB 1.122 43.359 42.059 0.298 0.000 1.247 465 L HN 1.001 nan 8.230 nan 0.000 0.421 466 H N 6.498 125.595 119.070 0.044 0.000 3.094 466 H HA 0.020 5.069 4.556 0.822 0.000 0.320 466 H C -1.854 173.473 175.328 -0.002 0.000 1.000 466 H CA -0.560 55.483 56.048 -0.009 0.000 1.413 466 H CB 1.167 30.907 29.762 -0.036 0.000 1.405 466 H HN 0.525 nan 8.280 nan 0.000 0.586 467 P HA -0.198 nan 4.420 nan 0.000 0.216 467 P C 1.803 179.138 177.300 0.059 0.000 1.150 467 P CA 0.858 63.915 63.100 -0.072 0.000 0.843 467 P CB 0.151 31.749 31.700 -0.171 0.000 0.787 468 L N -1.255 120.123 121.223 0.258 0.000 2.131 468 L HA -0.114 4.720 4.340 0.825 0.000 0.210 468 L C 2.062 178.933 176.870 0.003 0.000 1.092 468 L CA 1.706 56.633 54.840 0.145 0.000 0.759 468 L CB -0.987 41.167 42.059 0.159 0.000 0.903 468 L HN -0.118 nan 8.230 nan 0.000 0.435 469 L N -1.473 119.766 121.223 0.028 0.000 2.131 469 L HA -0.127 4.707 4.340 0.825 0.000 0.206 469 L C 2.555 179.256 176.870 -0.282 0.000 1.087 469 L CA 0.849 55.568 54.840 -0.202 0.000 0.767 469 L CB -0.682 41.377 42.059 -0.001 0.000 0.917 469 L HN 0.318 nan 8.230 nan 0.000 0.441 470 Q N 0.124 119.921 119.800 -0.005 0.000 2.112 470 Q HA -0.229 4.606 4.340 0.825 0.000 0.206 470 Q C 2.183 178.170 176.000 -0.021 0.000 0.987 470 Q CA 1.594 57.426 55.803 0.049 0.000 0.858 470 Q CB -0.009 28.768 28.738 0.064 0.000 0.905 470 Q HN 0.473 nan 8.270 nan 0.000 0.420 471 E N 0.281 120.444 120.200 -0.062 0.000 2.077 471 E HA -0.173 4.672 4.350 0.825 0.000 0.193 471 E C 2.018 178.538 176.600 -0.133 0.000 0.989 471 E CA 0.982 57.338 56.400 -0.074 0.000 0.800 471 E CB -0.137 29.523 29.700 -0.065 0.000 0.746 471 E HN 0.469 nan 8.360 nan 0.000 0.452 472 I N 0.209 120.633 120.570 -0.244 0.000 2.353 472 I HA -0.230 4.435 4.170 0.825 0.000 0.248 472 I C 1.768 177.753 176.117 -0.219 0.000 1.119 472 I CA 0.859 61.975 61.300 -0.307 0.000 1.417 472 I CB -0.205 37.594 38.000 -0.335 0.000 1.078 472 I HN 0.034 nan 8.210 nan 0.000 0.421 473 Y N 0.824 121.110 120.300 -0.023 0.000 2.546 473 Y HA 0.017 5.059 4.550 0.820 0.000 0.287 473 Y C 2.241 178.139 175.900 -0.002 0.000 1.158 473 Y CA -0.081 58.007 58.100 -0.019 0.000 1.307 473 Y CB -0.838 37.620 38.460 -0.002 0.000 1.036 473 Y HN 0.066 nan 8.280 nan 0.000 0.532 474 K N 0.377 120.836 120.400 0.097 0.000 1.969 474 K HA -0.113 4.702 4.320 0.825 0.000 0.216 474 K C 0.159 176.808 176.600 0.081 0.000 1.048 474 K CA 1.654 57.984 56.287 0.072 0.000 0.948 474 K CB -0.083 32.434 32.500 0.029 0.000 0.726 474 K HN 0.178 nan 8.250 nan 0.000 0.442 475 D N 0.000 120.449 120.400 0.082 0.000 6.856 475 D HA 0.000 5.135 4.640 0.825 0.000 0.175 475 D CA 0.000 54.079 54.000 0.132 0.000 0.868 475 D CB 0.000 40.894 40.800 0.157 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683