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 1yp0_1_A DATA FIRST_RESID 223 DATA SEQUENCE NVPELILQLL QLEPEEDQVR ARIVGCLQEP AKSRSDQPAP FSLLCRMADQ DATA SEQUENCE TFISIVDWAR RCMVFKELEV ADQMTLLQNC WSELLVLDHI YRQVQYGKED DATA SEQUENCE SILLVTGQEV ELSTVAVQAG SLLHSLVLRA QELVLQLHAL QLDRQEFVCL DATA SEQUENCE KFLILFSLDV KFLNNHSLVK DAQEKANAAL LDYTLCHYPH CGDKFQQLLL DATA SEQUENCE CLVEVRALSM QAKEYLYHKH LGNEMPRNNL LIEMLQAKQ 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 223 N HA 0.000 nan 4.740 nan 0.000 0.220 223 N C 0.000 175.679 175.510 0.282 0.000 1.280 223 N CA 0.000 53.122 53.050 0.119 0.000 0.885 223 N CB 0.000 38.517 38.487 0.051 0.000 1.341 224 V N 2.393 122.442 119.914 0.224 0.000 2.540 224 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 224 V C -2.271 173.898 176.094 0.126 0.000 1.035 224 V CA -1.378 61.063 62.300 0.236 0.000 0.873 224 V CB 1.855 33.790 31.823 0.187 0.000 0.992 224 V HN -0.082 nan 8.190 nan 0.000 0.428 225 P HA 0.048 nan 4.420 nan 0.000 0.266 225 P C 0.926 178.225 177.300 -0.001 0.000 1.195 225 P CA 0.184 63.310 63.100 0.044 0.000 0.768 225 P CB 0.744 32.466 31.700 0.037 0.000 0.838 226 E N 2.109 122.301 120.200 -0.013 0.000 2.070 226 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 226 E C 1.575 178.132 176.600 -0.071 0.000 1.004 226 E CA 1.082 57.462 56.400 -0.032 0.000 0.805 226 E CB -0.262 29.419 29.700 -0.031 0.000 0.744 226 E HN 0.303 nan 8.360 nan 0.000 0.451 227 L N 1.039 122.202 121.223 -0.100 0.000 2.042 227 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 227 L C 2.140 178.896 176.870 -0.189 0.000 1.076 227 L CA 1.697 56.427 54.840 -0.183 0.000 0.749 227 L CB -0.351 41.575 42.059 -0.223 0.000 0.893 227 L HN 0.273 nan 8.230 nan 0.000 0.432 228 I N -1.293 119.191 120.570 -0.144 0.000 2.315 228 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 228 I C 2.342 178.393 176.117 -0.111 0.000 1.117 228 I CA 1.080 62.288 61.300 -0.154 0.000 1.404 228 I CB -0.271 37.606 38.000 -0.204 0.000 1.071 228 I HN 0.274 nan 8.210 nan 0.000 0.419 229 L N 0.089 121.267 121.223 -0.073 0.000 2.046 229 L HA -0.247 4.092 4.340 -0.000 0.000 0.208 229 L C 2.650 179.497 176.870 -0.039 0.000 1.077 229 L CA 1.505 56.322 54.840 -0.039 0.000 0.747 229 L CB -0.628 41.422 42.059 -0.016 0.000 0.896 229 L HN 0.322 nan 8.230 nan 0.000 0.432 230 Q N -0.102 119.662 119.800 -0.061 0.000 2.046 230 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 230 Q C 2.383 178.358 176.000 -0.042 0.000 0.975 230 Q CA 1.255 57.025 55.803 -0.056 0.000 0.836 230 Q CB -0.193 28.492 28.738 -0.089 0.000 0.896 230 Q HN 0.493 nan 8.270 nan 0.000 0.428 231 L N 0.470 121.651 121.223 -0.070 0.000 2.083 231 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 231 L C 2.284 179.182 176.870 0.046 0.000 1.083 231 L CA 0.842 55.682 54.840 -0.000 0.000 0.752 231 L CB -0.369 41.665 42.059 -0.040 0.000 0.899 231 L HN 0.267 nan 8.230 nan 0.000 0.433 232 L N -0.754 120.471 121.223 0.003 0.000 2.131 232 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 232 L C 2.537 179.435 176.870 0.048 0.000 1.092 232 L CA 1.213 56.066 54.840 0.022 0.000 0.759 232 L CB -0.417 41.644 42.059 0.003 0.000 0.903 232 L HN 0.364 nan 8.230 nan 0.000 0.435 233 Q N -0.380 119.443 119.800 0.038 0.000 2.364 233 Q HA -0.090 4.249 4.340 -0.000 0.000 0.207 233 Q C 1.836 177.876 176.000 0.067 0.000 0.970 233 Q CA 0.840 56.669 55.803 0.043 0.000 0.888 233 Q CB 0.136 28.889 28.738 0.025 0.000 0.951 233 Q HN 0.564 nan 8.270 nan 0.000 0.469 234 L N -0.271 121.013 121.223 0.102 0.000 2.664 234 L HA 0.169 4.509 4.340 -0.000 0.000 0.233 234 L C 0.307 177.323 176.870 0.244 0.000 1.113 234 L CA -0.207 54.728 54.840 0.159 0.000 0.896 234 L CB 0.543 42.697 42.059 0.159 0.000 1.163 234 L HN -0.014 nan 8.230 nan 0.000 0.497 235 E N 2.020 122.325 120.200 0.175 0.000 2.105 235 E HA 0.246 4.596 4.350 -0.000 0.000 0.285 235 E C -2.192 174.471 176.600 0.104 0.000 1.055 235 E CA -2.061 54.416 56.400 0.127 0.000 0.843 235 E CB 0.730 30.480 29.700 0.083 0.000 1.067 235 E HN -0.036 nan 8.360 nan 0.000 0.398 236 P HA 0.083 nan 4.420 nan 0.000 0.271 236 P C -1.061 176.283 177.300 0.073 0.000 1.244 236 P CA -0.285 62.863 63.100 0.080 0.000 0.793 236 P CB 0.522 32.266 31.700 0.074 0.000 0.984 237 E N 0.418 120.654 120.200 0.059 0.000 2.283 237 E HA 0.116 4.466 4.350 -0.000 0.000 0.278 237 E C 0.654 177.279 176.600 0.042 0.000 1.027 237 E CA -0.223 56.208 56.400 0.052 0.000 0.843 237 E CB 0.120 29.845 29.700 0.041 0.000 1.062 237 E HN 0.273 nan 8.360 nan 0.000 0.401 238 E N 1.340 121.562 120.200 0.036 0.000 2.219 238 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 238 E C 1.187 177.793 176.600 0.011 0.000 0.998 238 E CA 1.564 57.975 56.400 0.017 0.000 0.818 238 E CB -0.100 29.596 29.700 -0.005 0.000 0.741 238 E HN 0.697 nan 8.360 nan 0.000 0.477 239 D N 0.023 120.432 120.400 0.016 0.000 2.097 239 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 239 D C 1.892 178.202 176.300 0.016 0.000 0.984 239 D CA 1.113 55.121 54.000 0.013 0.000 0.826 239 D CB -0.070 40.740 40.800 0.016 0.000 0.973 239 D HN -0.029 nan 8.370 nan 0.000 0.460 240 Q N -0.217 119.596 119.800 0.022 0.000 2.119 240 Q HA 0.016 4.356 4.340 -0.000 0.000 0.201 240 Q C 2.219 178.233 176.000 0.023 0.000 0.972 240 Q CA 0.809 56.626 55.803 0.024 0.000 0.847 240 Q CB -0.250 28.506 28.738 0.030 0.000 0.903 240 Q HN 0.288 nan 8.270 nan 0.000 0.433 241 V N 0.203 120.132 119.914 0.026 0.000 2.343 241 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 241 V C 2.337 178.441 176.094 0.017 0.000 1.051 241 V CA 2.124 64.439 62.300 0.025 0.000 1.036 241 V CB -0.573 31.267 31.823 0.028 0.000 0.654 241 V HN 0.347 nan 8.190 nan 0.000 0.451 242 R N 0.471 120.977 120.500 0.010 0.000 2.083 242 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 242 R C 2.306 178.609 176.300 0.006 0.000 1.137 242 R CA 1.863 57.965 56.100 0.003 0.000 0.951 242 R CB -0.555 29.742 30.300 -0.004 0.000 0.851 242 R HN 0.463 nan 8.270 nan 0.000 0.434 243 A N 1.493 124.319 122.820 0.009 0.000 1.902 243 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 243 A C 2.231 179.822 177.584 0.011 0.000 1.181 243 A CA 1.442 53.485 52.037 0.009 0.000 0.623 243 A CB -0.721 18.286 19.000 0.011 0.000 0.818 243 A HN 0.324 nan 8.150 nan 0.000 0.443 244 R N 0.287 120.795 120.500 0.014 0.000 2.073 244 R HA -0.097 4.242 4.340 -0.000 0.000 0.234 244 R C 1.916 178.224 176.300 0.013 0.000 1.134 244 R CA 2.088 58.197 56.100 0.015 0.000 0.952 244 R CB -0.663 29.648 30.300 0.019 0.000 0.850 244 R HN 0.586 nan 8.270 nan 0.000 0.433 245 I N 1.330 121.908 120.570 0.014 0.000 2.252 245 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 245 I C 2.428 178.551 176.117 0.008 0.000 1.102 245 I CA 1.176 62.484 61.300 0.013 0.000 1.385 245 I CB -0.296 37.713 38.000 0.015 0.000 1.064 245 I HN 0.053 nan 8.210 nan 0.000 0.414 246 V N -0.790 119.127 119.914 0.006 0.000 2.594 246 V HA -0.065 4.055 4.120 -0.000 0.000 0.253 246 V C 2.311 178.408 176.094 0.005 0.000 1.069 246 V CA 1.861 64.164 62.300 0.004 0.000 1.082 246 V CB -1.796 30.028 31.823 0.002 0.000 0.680 246 V HN 0.405 nan 8.190 nan 0.000 0.469 247 G N -0.831 107.973 108.800 0.007 0.000 2.408 247 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 247 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 247 G C 1.470 176.375 174.900 0.008 0.000 1.150 247 G CA 1.240 46.345 45.100 0.007 0.000 0.776 247 G HN 0.603 nan 8.290 nan 0.000 0.542 248 C N -0.530 118.775 119.300 0.008 0.000 2.481 248 C HA 0.465 4.924 4.460 -0.000 0.000 0.275 248 C C 0.569 175.564 174.990 0.008 0.000 1.419 248 C CA -0.441 58.582 59.018 0.009 0.000 1.773 248 C CB -1.010 26.736 27.740 0.011 0.000 1.862 248 C HN 0.208 nan 8.230 nan 0.000 0.530 249 L N 0.583 121.810 121.223 0.006 0.000 2.386 249 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 249 L C -0.285 176.587 176.870 0.004 0.000 0.993 249 L CA 0.772 55.615 54.840 0.004 0.000 0.819 249 L CB 1.422 43.482 42.059 0.002 0.000 1.294 249 L HN 0.322 nan 8.230 nan 0.000 0.414 250 Q N 1.500 121.303 119.800 0.004 0.000 3.449 250 Q HA 0.508 4.848 4.340 -0.000 0.000 0.138 250 Q C -0.766 175.237 176.000 0.006 0.000 0.988 250 Q CA 0.442 56.248 55.803 0.004 0.000 1.222 250 Q CB -0.955 nan 28.738 nan 0.000 1.798 250 Q HN 1.032 nan 8.270 nan 0.000 0.590 251 E N -0.540 119.664 120.200 0.006 0.000 3.182 251 E HA 0.955 5.305 4.350 -0.000 0.000 0.283 251 E C -0.824 175.781 176.600 0.007 0.000 1.167 251 E CA 1.598 58.002 56.400 0.007 0.000 2.016 251 E CB -0.709 nan 29.700 nan 0.000 2.094 251 E HN 2.696 nan 8.360 nan 0.000 1.000 252 P HA 0.773 nan 4.420 nan 0.000 0.400 252 P C -1.245 176.061 177.300 0.010 0.000 1.897 252 P CA 0.516 63.621 63.100 0.008 0.000 1.405 252 P CB -0.713 nan 31.700 nan 0.000 2.593 253 A N -0.114 122.713 122.820 0.011 0.000 1.609 253 A HA 0.858 5.178 4.320 -0.000 0.000 0.234 253 A C 0.183 177.777 177.584 0.017 0.000 1.966 253 A CA 1.526 53.571 52.037 0.014 0.000 1.907 253 A CB -1.130 nan 19.000 nan 0.000 0.504 253 A HN 2.643 nan 8.150 nan 0.000 0.880 254 K N -0.333 120.076 120.400 0.015 0.000 8.071 254 K HA 0.609 4.929 4.320 -0.000 0.000 0.214 254 K C 1.874 178.481 176.600 0.013 0.000 1.599 254 K CA 1.771 58.069 56.287 0.018 0.000 0.929 254 K CB -2.179 nan 32.500 nan 0.000 0.410 254 K HN 2.272 nan 8.250 nan 0.000 0.425 255 S N -0.676 115.032 115.700 0.012 0.000 2.692 255 S HA -0.239 4.231 4.470 -0.000 0.000 0.347 255 S C 2.754 177.357 174.600 0.005 0.000 1.359 255 S CA 5.173 63.376 58.200 0.006 0.000 1.123 255 S CB -1.955 nan 63.200 nan 0.000 1.261 255 S HN 2.579 nan 8.310 nan 0.000 0.445 256 R N -0.682 119.822 120.500 0.006 0.000 2.277 256 R HA 0.292 4.632 4.340 -0.000 0.000 0.199 256 R C 3.158 179.461 176.300 0.006 0.000 1.020 256 R CA 2.691 58.794 56.100 0.005 0.000 0.911 256 R CB -1.782 nan 30.300 nan 0.000 0.725 256 R HN 1.808 nan 8.270 nan 0.000 0.483 257 S N -0.570 115.134 115.700 0.007 0.000 2.471 257 S HA -0.115 4.355 4.470 -0.000 0.000 0.260 257 S C 1.972 176.576 174.600 0.008 0.000 1.116 257 S CA 4.608 62.812 58.200 0.008 0.000 1.069 257 S CB -1.172 nan 63.200 nan 0.000 0.897 257 S HN 2.069 nan 8.310 nan 0.000 0.471 258 D N -3.690 116.716 120.400 0.008 0.000 3.598 258 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 258 D C 1.128 177.434 176.300 0.010 0.000 1.006 258 D CA 2.158 56.163 54.000 0.008 0.000 2.236 258 D CB -2.230 nan 40.800 nan 0.000 1.213 258 D HN 2.058 nan 8.370 nan 0.000 0.510 259 Q N 1.354 121.160 119.800 0.010 0.000 2.255 259 Q HA 0.641 4.981 4.340 -0.000 0.000 0.280 259 Q C 0.186 176.194 176.000 0.013 0.000 1.068 259 Q CA 1.728 57.537 55.803 0.010 0.000 0.911 259 Q CB -0.446 nan 28.738 nan 0.000 1.157 259 Q HN 2.520 nan 8.270 nan 0.000 0.380 260 P HA 0.422 nan 4.420 nan 0.000 0.534 260 P C 0.116 177.434 177.300 0.030 0.000 0.871 260 P CA 2.319 65.431 63.100 0.020 0.000 2.505 260 P CB -1.741 nan 31.700 nan 0.000 1.140 261 A N -1.898 120.943 122.820 0.035 0.000 2.433 261 A HA 0.464 4.784 4.320 -0.000 0.000 0.685 261 A C -2.534 175.095 177.584 0.075 0.000 0.138 261 A CA 0.526 52.591 52.037 0.047 0.000 0.028 261 A CB -1.779 17.250 19.000 0.049 0.000 3.971 261 A HN 1.163 nan 8.150 nan 0.000 0.548 262 P HA 0.439 nan 4.420 nan 0.000 0.280 262 P C 0.608 177.976 177.300 0.113 0.000 1.300 262 P CA -0.140 63.011 63.100 0.085 0.000 0.785 262 P CB 0.258 31.986 31.700 0.047 0.000 0.874 263 F N 3.714 123.678 119.950 0.023 0.000 2.113 263 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 263 F C 2.377 178.196 175.800 0.032 0.000 1.103 263 F CA 2.303 60.324 58.000 0.034 0.000 1.248 263 F CB -0.380 38.641 39.000 0.035 0.000 0.999 263 F HN 0.327 nan 8.300 nan 0.000 0.475 264 S N 0.487 116.278 115.700 0.152 0.000 2.382 264 S HA -0.255 4.215 4.470 -0.000 0.000 0.228 264 S C 2.160 176.736 174.600 -0.041 0.000 1.027 264 S CA 1.442 59.670 58.200 0.047 0.000 0.991 264 S CB -1.267 61.992 63.200 0.098 0.000 0.823 264 S HN 0.565 nan 8.310 nan 0.000 0.469 265 L N 0.639 121.850 121.223 -0.020 0.000 2.056 265 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 265 L C 2.429 179.261 176.870 -0.064 0.000 1.078 265 L CA 1.234 56.058 54.840 -0.027 0.000 0.749 265 L CB -0.277 41.779 42.059 -0.005 0.000 0.901 265 L HN 0.337 nan 8.230 nan 0.000 0.433 266 L N -1.362 119.796 121.223 -0.108 0.000 2.141 266 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 266 L C 2.614 179.382 176.870 -0.171 0.000 1.094 266 L CA 0.858 55.618 54.840 -0.133 0.000 0.763 266 L CB -0.576 41.389 42.059 -0.156 0.000 0.908 266 L HN 0.428 nan 8.230 nan 0.000 0.437 267 C N -0.301 118.845 119.300 -0.256 0.000 2.446 267 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 267 C C 2.924 177.863 174.990 -0.086 0.000 1.275 267 C CA 0.564 59.456 59.018 -0.210 0.000 1.727 267 C CB -0.840 26.750 27.740 -0.250 0.000 2.010 267 C HN 0.434 nan 8.230 nan 0.000 0.486 268 R N 0.116 120.579 120.500 -0.063 0.000 2.092 268 R HA -0.119 4.220 4.340 -0.000 0.000 0.231 268 R C 2.296 178.591 176.300 -0.007 0.000 1.119 268 R CA 1.314 57.401 56.100 -0.021 0.000 0.970 268 R CB -0.392 29.900 30.300 -0.013 0.000 0.864 268 R HN 0.601 nan 8.270 nan 0.000 0.440 269 M N 0.321 119.909 119.600 -0.020 0.000 2.117 269 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 269 M C 2.167 178.477 176.300 0.016 0.000 1.065 269 M CA 1.964 57.261 55.300 -0.005 0.000 1.114 269 M CB -0.098 32.490 32.600 -0.019 0.000 1.361 269 M HN 0.199 nan 8.290 nan 0.000 0.408 270 A N 0.170 122.995 122.820 0.007 0.000 1.898 270 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 270 A C 1.626 179.268 177.584 0.096 0.000 1.181 270 A CA 2.081 54.144 52.037 0.044 0.000 0.620 270 A CB -0.901 18.112 19.000 0.022 0.000 0.819 270 A HN 0.548 nan 8.150 nan 0.000 0.442 271 D N -0.485 119.957 120.400 0.071 0.000 2.097 271 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 271 D C 2.156 178.531 176.300 0.125 0.000 0.989 271 D CA 1.203 55.266 54.000 0.105 0.000 0.827 271 D CB -0.209 40.623 40.800 0.054 0.000 0.966 271 D HN 0.312 nan 8.370 nan 0.000 0.456 272 Q N -0.143 119.702 119.800 0.075 0.000 2.167 272 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 272 Q C 2.165 178.208 176.000 0.072 0.000 0.970 272 Q CA 0.932 56.770 55.803 0.058 0.000 0.855 272 Q CB -0.598 28.160 28.738 0.034 0.000 0.911 272 Q HN 0.309 nan 8.270 nan 0.000 0.438 273 T N 0.913 115.525 114.554 0.098 0.000 2.777 273 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 273 T C 1.417 176.214 174.700 0.162 0.000 1.040 273 T CA 0.876 63.041 62.100 0.109 0.000 1.141 273 T CB -0.330 68.606 68.868 0.113 0.000 0.868 273 T HN 0.202 nan 8.240 nan 0.000 0.444 274 F N 1.624 121.608 119.950 0.057 0.000 2.186 274 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 274 F C 1.885 177.721 175.800 0.059 0.000 1.090 274 F CA 0.326 58.371 58.000 0.074 0.000 1.307 274 F CB -0.548 38.506 39.000 0.090 0.000 1.019 274 F HN 0.098 nan 8.300 nan 0.000 0.489 275 I N -0.932 119.603 120.570 -0.057 0.000 2.286 275 I HA -0.320 3.849 4.170 -0.000 0.000 0.248 275 I C 2.709 178.752 176.117 -0.122 0.000 1.115 275 I CA 1.550 62.765 61.300 -0.142 0.000 1.392 275 I CB -0.713 37.267 38.000 -0.033 0.000 1.065 275 I HN 0.167 nan 8.210 nan 0.000 0.418 276 S N 0.928 116.602 115.700 -0.043 0.000 2.382 276 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 276 S C 2.028 176.631 174.600 0.006 0.000 1.027 276 S CA 1.154 59.352 58.200 -0.003 0.000 0.991 276 S CB -0.241 62.975 63.200 0.026 0.000 0.823 276 S HN 0.332 nan 8.310 nan 0.000 0.469 277 I N 0.897 121.446 120.570 -0.035 0.000 2.315 277 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 277 I C 2.204 178.305 176.117 -0.026 0.000 1.117 277 I CA 0.796 62.105 61.300 0.014 0.000 1.404 277 I CB -0.283 37.744 38.000 0.046 0.000 1.071 277 I HN 0.192 nan 8.210 nan 0.000 0.419 278 V N 0.621 120.346 119.914 -0.315 0.000 2.427 278 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 278 V C 2.019 178.018 176.094 -0.158 0.000 1.051 278 V CA 1.819 63.924 62.300 -0.326 0.000 1.048 278 V CB -0.636 30.918 31.823 -0.448 0.000 0.666 278 V HN 0.400 nan 8.190 nan 0.000 0.456 279 D N -1.119 119.232 120.400 -0.081 0.000 2.144 279 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 279 D C 1.736 178.040 176.300 0.008 0.000 0.984 279 D CA 1.418 55.403 54.000 -0.025 0.000 0.834 279 D CB -0.222 40.580 40.800 0.005 0.000 0.955 279 D HN 0.695 nan 8.370 nan 0.000 0.465 280 W N 2.224 123.449 121.300 -0.124 0.000 2.355 280 W HA -0.135 4.525 4.660 -0.000 0.000 0.309 280 W C 2.353 178.776 176.519 -0.160 0.000 1.206 280 W CA 2.299 59.580 57.345 -0.106 0.000 1.284 280 W CB -0.454 28.949 29.460 -0.095 0.000 1.145 280 W HN -0.057 nan 8.180 nan 0.000 0.502 281 A N 1.184 123.705 122.820 -0.498 0.000 1.908 281 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 281 A C 2.046 179.156 177.584 -0.790 0.000 1.181 281 A CA 2.023 53.387 52.037 -1.123 0.000 0.627 281 A CB -0.918 17.355 19.000 -1.212 0.000 0.818 281 A HN 0.439 nan 8.150 nan 0.000 0.445 282 R N -0.747 119.556 120.500 -0.328 0.000 2.159 282 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 282 R C 2.120 178.417 176.300 -0.006 0.000 1.131 282 R CA 1.547 57.658 56.100 0.018 0.000 0.982 282 R CB -0.250 30.066 30.300 0.027 0.000 0.868 282 R HN 0.524 nan 8.270 nan 0.000 0.453 283 R N -0.579 119.840 120.500 -0.134 0.000 2.246 283 R HA 0.121 4.461 4.340 -0.000 0.000 0.199 283 R C 0.672 176.896 176.300 -0.126 0.000 0.984 283 R CA -0.124 55.918 56.100 -0.098 0.000 1.015 283 R CB 0.104 30.354 30.300 -0.084 0.000 0.930 283 R HN 0.063 nan 8.270 nan 0.000 0.475 284 C N 2.284 121.430 119.300 -0.257 0.000 2.657 284 C HA 0.075 4.535 4.460 -0.000 0.000 0.420 284 C C 0.748 175.782 174.990 0.073 0.000 1.323 284 C CA -0.620 58.293 59.018 -0.174 0.000 1.894 284 C CB -0.292 27.240 27.740 -0.347 0.000 2.681 284 C HN 0.323 nan 8.230 nan 0.000 0.613 285 M N 3.512 123.168 119.600 0.094 0.000 2.252 285 M HA 0.133 4.613 4.480 -0.000 0.000 0.329 285 M C 1.184 177.633 176.300 0.247 0.000 1.101 285 M CA 1.086 56.452 55.300 0.111 0.000 1.117 285 M CB -0.161 32.454 32.600 0.025 0.000 1.563 285 M HN 0.670 nan 8.290 nan 0.000 0.445 286 V N -0.144 119.870 119.914 0.166 0.000 0.516 286 V HA -0.410 3.710 4.120 -0.000 0.000 0.092 286 V C 1.347 177.604 176.094 0.273 0.000 2.243 286 V CA 2.198 64.594 62.300 0.160 0.000 3.573 286 V CB -2.109 29.742 31.823 0.047 0.000 0.862 286 V HN 0.891 nan 8.190 nan 0.000 0.902 287 F N 2.828 122.965 119.950 0.311 0.000 2.126 287 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 287 F C 2.500 178.336 175.800 0.059 0.000 1.096 287 F CA 2.726 60.848 58.000 0.204 0.000 1.255 287 F CB -0.176 38.837 39.000 0.022 0.000 0.997 287 F HN 0.535 nan 8.300 nan 0.000 0.479 288 K N -0.591 119.952 120.400 0.238 0.000 2.362 288 K HA -0.128 4.192 4.320 -0.000 0.000 0.200 288 K C 1.142 177.757 176.600 0.026 0.000 1.046 288 K CA 1.457 57.812 56.287 0.114 0.000 0.952 288 K CB -0.334 32.220 32.500 0.090 0.000 0.753 288 K HN 0.254 nan 8.250 nan 0.000 0.466 289 E N 0.998 121.210 120.200 0.020 0.000 2.447 289 E HA 0.134 4.484 4.350 -0.000 0.000 0.195 289 E C 0.609 177.183 176.600 -0.044 0.000 1.028 289 E CA 0.127 56.524 56.400 -0.006 0.000 0.876 289 E CB 0.100 29.806 29.700 0.010 0.000 0.885 289 E HN 0.348 nan 8.360 nan 0.000 0.500 290 L N 1.598 122.760 121.223 -0.102 0.000 2.418 290 L HA 0.165 4.505 4.340 -0.000 0.000 0.265 290 L C 0.821 177.600 176.870 -0.153 0.000 1.143 290 L CA -0.347 54.406 54.840 -0.145 0.000 0.809 290 L CB 0.589 42.496 42.059 -0.253 0.000 1.124 290 L HN -0.159 nan 8.230 nan 0.000 0.456 291 E N 0.402 120.535 120.200 -0.112 0.000 2.392 291 E HA 0.035 4.385 4.350 -0.000 0.000 0.259 291 E C 0.925 177.456 176.600 -0.116 0.000 1.108 291 E CA -0.542 55.805 56.400 -0.088 0.000 0.916 291 E CB 1.189 30.855 29.700 -0.055 0.000 0.989 291 E HN 0.344 nan 8.360 nan 0.000 0.432 292 V N 1.881 121.746 119.914 -0.081 0.000 2.380 292 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 292 V C 2.040 178.098 176.094 -0.061 0.000 1.063 292 V CA 2.411 64.669 62.300 -0.070 0.000 1.055 292 V CB -0.872 30.931 31.823 -0.034 0.000 0.657 292 V HN 0.843 nan 8.190 nan 0.000 0.455 293 A N -0.122 122.671 122.820 -0.044 0.000 1.883 293 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 293 A C 2.033 179.599 177.584 -0.029 0.000 1.186 293 A CA 2.205 54.228 52.037 -0.024 0.000 0.624 293 A CB -0.650 18.344 19.000 -0.011 0.000 0.822 293 A HN 0.527 nan 8.150 nan 0.000 0.444 294 D N -0.635 119.731 120.400 -0.057 0.000 2.144 294 D HA -0.108 4.531 4.640 -0.000 0.000 0.200 294 D C 2.280 178.500 176.300 -0.135 0.000 0.978 294 D CA 1.247 55.210 54.000 -0.062 0.000 0.833 294 D CB -0.354 40.406 40.800 -0.067 0.000 0.961 294 D HN 0.615 nan 8.370 nan 0.000 0.470 295 Q N -0.356 119.289 119.800 -0.259 0.000 2.084 295 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 295 Q C 2.304 178.311 176.000 0.013 0.000 0.978 295 Q CA 0.987 56.563 55.803 -0.378 0.000 0.844 295 Q CB -0.088 28.381 28.738 -0.448 0.000 0.898 295 Q HN 0.353 nan 8.270 nan 0.000 0.426 296 M N -0.219 119.390 119.600 0.015 0.000 2.132 296 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 296 M C 2.157 178.498 176.300 0.069 0.000 1.065 296 M CA 1.293 56.631 55.300 0.065 0.000 1.122 296 M CB -0.372 32.248 32.600 0.033 0.000 1.365 296 M HN 0.173 nan 8.290 nan 0.000 0.411 297 T N 1.482 116.061 114.554 0.041 0.000 2.746 297 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 297 T C 1.867 176.601 174.700 0.058 0.000 1.039 297 T CA 1.133 63.258 62.100 0.041 0.000 1.142 297 T CB -0.320 68.575 68.868 0.045 0.000 0.866 297 T HN 0.296 nan 8.240 nan 0.000 0.444 298 L N 0.296 121.560 121.223 0.067 0.000 2.017 298 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 298 L C 2.460 179.400 176.870 0.116 0.000 1.073 298 L CA 1.193 56.074 54.840 0.069 0.000 0.745 298 L CB -0.530 41.560 42.059 0.051 0.000 0.894 298 L HN 0.245 nan 8.230 nan 0.000 0.432 299 L N -0.917 120.423 121.223 0.195 0.000 2.141 299 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 299 L C 2.564 179.623 176.870 0.315 0.000 1.094 299 L CA 1.011 56.013 54.840 0.271 0.000 0.763 299 L CB -0.385 41.865 42.059 0.318 0.000 0.908 299 L HN 0.341 nan 8.230 nan 0.000 0.437 300 Q N -0.485 119.443 119.800 0.213 0.000 2.291 300 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 300 Q C 1.680 177.847 176.000 0.279 0.000 0.970 300 Q CA 1.359 57.292 55.803 0.217 0.000 0.876 300 Q CB -0.083 28.705 28.738 0.083 0.000 0.935 300 Q HN 0.447 nan 8.270 nan 0.000 0.455 301 N N -0.410 118.380 118.700 0.150 0.000 2.415 301 N HA -0.077 4.663 4.740 -0.000 0.000 0.176 301 N C 1.244 176.759 175.510 0.009 0.000 1.042 301 N CA 0.987 54.066 53.050 0.048 0.000 0.902 301 N CB 0.324 38.804 38.487 -0.011 0.000 0.986 301 N HN 0.368 nan 8.380 nan 0.000 0.447 302 C N -0.683 118.655 119.300 0.063 0.000 3.642 302 C HA 0.412 4.872 4.460 -0.000 0.000 0.305 302 C C 2.316 177.298 174.990 -0.013 0.000 1.492 302 C CA -0.932 58.075 59.018 -0.018 0.000 1.809 302 C CB -1.610 26.135 27.740 0.009 0.000 2.639 302 C HN 0.534 nan 8.230 nan 0.000 0.672 303 W N 3.475 124.764 121.300 -0.019 0.000 2.318 303 W HA -0.165 4.495 4.660 -0.000 0.000 0.313 303 W C 1.999 178.422 176.519 -0.160 0.000 1.221 303 W CA 2.076 59.353 57.345 -0.113 0.000 1.266 303 W CB -1.832 27.320 29.460 -0.513 0.000 1.150 303 W HN 0.568 nan 8.180 nan 0.000 0.496 304 S N 1.170 116.185 115.700 -1.143 0.000 2.383 304 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 304 S C 1.552 175.905 174.600 -0.412 0.000 1.026 304 S CA 1.520 59.138 58.200 -0.971 0.000 0.981 304 S CB -0.648 61.738 63.200 -1.356 0.000 0.818 304 S HN 0.251 nan 8.310 nan 0.000 0.472 305 E N 1.698 121.702 120.200 -0.326 0.000 2.106 305 E HA 0.084 4.434 4.350 -0.000 0.000 0.192 305 E C 2.021 178.580 176.600 -0.069 0.000 0.984 305 E CA 1.017 57.321 56.400 -0.161 0.000 0.806 305 E CB -0.487 29.135 29.700 -0.130 0.000 0.750 305 E HN 0.494 nan 8.360 nan 0.000 0.458 306 L N -0.003 121.204 121.223 -0.027 0.000 2.093 306 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 306 L C 2.215 179.126 176.870 0.068 0.000 1.085 306 L CA 0.806 55.666 54.840 0.033 0.000 0.755 306 L CB -0.300 41.827 42.059 0.114 0.000 0.904 306 L HN 0.177 nan 8.230 nan 0.000 0.435 307 L N -1.191 120.078 121.223 0.076 0.000 2.093 307 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 307 L C 2.454 179.367 176.870 0.072 0.000 1.085 307 L CA 0.710 55.608 54.840 0.097 0.000 0.755 307 L CB -0.358 41.754 42.059 0.089 0.000 0.904 307 L HN 0.033 nan 8.230 nan 0.000 0.435 308 V N -0.294 119.630 119.914 0.017 0.000 2.358 308 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 308 V C 2.326 178.482 176.094 0.105 0.000 1.047 308 V CA 1.485 63.811 62.300 0.042 0.000 1.035 308 V CB -0.303 31.507 31.823 -0.021 0.000 0.658 308 V HN 0.309 nan 8.190 nan 0.000 0.452 309 L N 0.777 122.052 121.223 0.087 0.000 2.083 309 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 309 L C 2.085 179.086 176.870 0.219 0.000 1.083 309 L CA 2.549 57.474 54.840 0.142 0.000 0.752 309 L CB -0.760 41.370 42.059 0.118 0.000 0.899 309 L HN 0.488 nan 8.230 nan 0.000 0.433 310 D N -1.858 118.662 120.400 0.199 0.000 2.104 310 D HA -0.307 4.333 4.640 -0.000 0.000 0.194 310 D C 2.252 178.632 176.300 0.133 0.000 0.994 310 D CA 1.554 55.675 54.000 0.202 0.000 0.830 310 D CB -0.211 40.680 40.800 0.152 0.000 0.959 310 D HN 0.590 nan 8.370 nan 0.000 0.452 311 H N 0.197 119.290 119.070 0.038 0.000 2.321 311 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 311 H C 2.305 177.624 175.328 -0.014 0.000 1.087 311 H CA 1.459 57.504 56.048 -0.005 0.000 1.319 311 H CB -0.170 29.584 29.762 -0.012 0.000 1.379 311 H HN 0.264 nan 8.280 nan 0.000 0.501 312 I N 0.138 120.679 120.570 -0.049 0.000 2.179 312 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 312 I C 2.471 178.523 176.117 -0.108 0.000 1.088 312 I CA 1.326 62.566 61.300 -0.101 0.000 1.357 312 I CB -0.511 37.512 38.000 0.038 0.000 1.051 312 I HN 0.242 nan 8.210 nan 0.000 0.409 313 Y N 1.676 121.849 120.300 -0.211 0.000 2.224 313 Y HA -0.249 4.301 4.550 -0.000 0.000 0.289 313 Y C 2.712 178.409 175.900 -0.338 0.000 1.146 313 Y CA 1.552 59.429 58.100 -0.371 0.000 1.182 313 Y CB -0.389 37.543 38.460 -0.879 0.000 0.983 313 Y HN -0.000 nan 8.280 nan 0.000 0.524 314 R N -0.259 120.051 120.500 -0.317 0.000 2.105 314 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 314 R C 2.007 178.121 176.300 -0.310 0.000 1.135 314 R CA 1.816 57.720 56.100 -0.326 0.000 0.967 314 R CB -0.043 30.125 30.300 -0.221 0.000 0.861 314 R HN 0.312 nan 8.270 nan 0.000 0.442 315 Q N -0.095 119.519 119.800 -0.310 0.000 2.123 315 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 315 Q C 2.246 178.159 176.000 -0.146 0.000 0.966 315 Q CA 1.112 56.804 55.803 -0.184 0.000 0.845 315 Q CB -0.307 28.292 28.738 -0.233 0.000 0.907 315 Q HN 0.242 nan 8.270 nan 0.000 0.439 316 V N 1.529 121.303 119.914 -0.233 0.000 2.332 316 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 316 V C 2.336 178.287 176.094 -0.239 0.000 1.055 316 V CA 1.690 63.868 62.300 -0.204 0.000 1.038 316 V CB -0.407 31.300 31.823 -0.192 0.000 0.651 316 V HN 0.326 nan 8.190 nan 0.000 0.450 317 Q N -1.376 118.192 119.800 -0.388 0.000 2.172 317 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 317 Q C 2.070 177.999 176.000 -0.120 0.000 0.964 317 Q CA 1.411 57.037 55.803 -0.295 0.000 0.855 317 Q CB -0.476 28.007 28.738 -0.425 0.000 0.918 317 Q HN 0.773 nan 8.270 nan 0.000 0.444 318 Y N 1.046 121.203 120.300 -0.239 0.000 2.145 318 Y HA -0.085 4.465 4.550 -0.000 0.000 0.286 318 Y C 1.311 177.118 175.900 -0.154 0.000 1.145 318 Y CA 1.732 59.728 58.100 -0.174 0.000 1.148 318 Y CB -0.444 37.914 38.460 -0.170 0.000 0.981 318 Y HN 0.303 nan 8.280 nan 0.000 0.507 319 G N 1.261 109.934 108.800 -0.212 0.000 2.246 319 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.273 319 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.273 319 G C -0.111 174.539 174.900 -0.417 0.000 1.055 319 G CA 0.464 45.371 45.100 -0.321 0.000 0.851 319 G HN 0.439 nan 8.290 nan 0.000 0.500 320 K N -0.512 119.602 120.400 -0.477 0.000 2.463 320 K HA 0.346 4.666 4.320 -0.000 0.000 0.255 320 K C 0.628 177.126 176.600 -0.169 0.000 0.942 320 K CA -0.714 55.328 56.287 -0.408 0.000 0.814 320 K CB 1.826 33.912 32.500 -0.691 0.000 1.122 320 K HN 0.214 nan 8.250 nan 0.000 0.425 321 E N 1.090 121.212 120.200 -0.129 0.000 2.481 321 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 321 E C -0.077 176.510 176.600 -0.022 0.000 1.047 321 E CA 0.648 57.008 56.400 -0.066 0.000 0.867 321 E CB 0.347 30.005 29.700 -0.070 0.000 0.858 321 E HN 0.455 nan 8.360 nan 0.000 0.513 322 D N 0.114 120.503 120.400 -0.018 0.000 2.398 322 D HA 0.039 4.679 4.640 -0.000 0.000 0.210 322 D C 0.255 176.584 176.300 0.048 0.000 1.094 322 D CA 0.288 54.294 54.000 0.011 0.000 0.839 322 D CB 0.766 41.564 40.800 -0.004 0.000 0.963 322 D HN 0.021 nan 8.370 nan 0.000 0.506 323 S N -0.298 115.459 115.700 0.094 0.000 2.596 323 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 323 S C -1.070 173.673 174.600 0.238 0.000 1.155 323 S CA -0.922 57.373 58.200 0.158 0.000 0.827 323 S CB 2.201 65.519 63.200 0.197 0.000 1.130 323 S HN -0.138 nan 8.310 nan 0.000 0.467 324 I N 1.550 122.191 120.570 0.117 0.000 2.530 324 I HA 0.549 4.718 4.170 -0.000 0.000 0.297 324 I C -0.873 175.090 176.117 -0.257 0.000 1.011 324 I CA -0.863 60.436 61.300 -0.002 0.000 1.107 324 I CB 1.607 39.642 38.000 0.060 0.000 1.285 324 I HN 0.774 nan 8.210 nan 0.000 0.436 325 L N 6.396 127.283 121.223 -0.560 0.000 2.307 325 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 325 L C -0.751 175.944 176.870 -0.292 0.000 1.023 325 L CA -0.098 54.338 54.840 -0.673 0.000 0.810 325 L CB 1.036 42.388 42.059 -1.178 0.000 1.231 325 L HN 0.388 nan 8.230 nan 0.000 0.423 326 L N 4.845 125.957 121.223 -0.184 0.000 2.387 326 L HA 0.360 4.700 4.340 -0.000 0.000 0.266 326 L C 1.271 178.094 176.870 -0.079 0.000 1.059 326 L CA -0.710 54.083 54.840 -0.078 0.000 0.801 326 L CB 1.488 43.516 42.059 -0.051 0.000 1.223 326 L HN 0.499 nan 8.230 nan 0.000 0.456 327 V N 0.917 120.811 119.914 -0.033 0.000 2.720 327 V HA -0.226 3.893 4.120 -0.000 0.000 0.256 327 V C 2.231 178.308 176.094 -0.027 0.000 1.082 327 V CA 2.504 64.789 62.300 -0.026 0.000 1.101 327 V CB -0.355 31.471 31.823 0.005 0.000 0.693 327 V HN 1.085 nan 8.190 nan 0.000 0.479 328 T N -3.233 111.304 114.554 -0.029 0.000 3.085 328 T HA 0.264 4.614 4.350 -0.000 0.000 0.263 328 T C 1.593 176.274 174.700 -0.032 0.000 1.127 328 T CA 1.034 63.120 62.100 -0.023 0.000 1.103 328 T CB 0.409 69.266 68.868 -0.019 0.000 0.921 328 T HN 1.213 nan 8.240 nan 0.000 0.510 329 G N 0.533 109.301 108.800 -0.054 0.000 2.195 329 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 329 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 329 G C -0.089 174.771 174.900 -0.067 0.000 0.990 329 G CA 0.034 45.098 45.100 -0.061 0.000 0.639 329 G HN 0.805 nan 8.290 nan 0.000 0.514 330 Q N 1.107 120.871 119.800 -0.060 0.000 2.337 330 Q HA 0.389 4.728 4.340 -0.000 0.000 0.270 330 Q C -0.292 175.659 176.000 -0.081 0.000 1.002 330 Q CA 0.336 56.109 55.803 -0.050 0.000 0.888 330 Q CB 0.256 28.974 28.738 -0.034 0.000 1.222 330 Q HN 0.574 nan 8.270 nan 0.000 0.400 331 E N 2.470 122.638 120.200 -0.052 0.000 2.151 331 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 331 E C -1.314 175.281 176.600 -0.010 0.000 0.936 331 E CA -0.668 55.703 56.400 -0.050 0.000 0.777 331 E CB 1.994 31.713 29.700 0.032 0.000 1.108 331 E HN 0.307 nan 8.360 nan 0.000 0.401 332 V N 3.575 123.485 119.914 -0.008 0.000 2.409 332 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 332 V C 0.087 176.202 176.094 0.036 0.000 1.020 332 V CA -0.947 61.361 62.300 0.012 0.000 0.848 332 V CB 1.536 33.362 31.823 0.005 0.000 0.990 332 V HN 0.615 nan 8.190 nan 0.000 0.430 333 E N 3.387 123.608 120.200 0.035 0.000 2.392 333 E HA 0.142 4.491 4.350 -0.000 0.000 0.264 333 E C 0.947 177.570 176.600 0.037 0.000 1.024 333 E CA -0.034 56.390 56.400 0.040 0.000 0.903 333 E CB 1.386 31.102 29.700 0.027 0.000 0.963 333 E HN 0.535 nan 8.360 nan 0.000 0.432 334 L N 1.769 123.021 121.223 0.048 0.000 2.201 334 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 334 L C 2.334 179.231 176.870 0.044 0.000 1.105 334 L CA 1.163 56.039 54.840 0.059 0.000 0.775 334 L CB -0.359 41.744 42.059 0.073 0.000 0.913 334 L HN 0.472 nan 8.230 nan 0.000 0.440 335 S N -1.796 113.921 115.700 0.028 0.000 2.402 335 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 335 S C 1.888 176.479 174.600 -0.016 0.000 1.021 335 S CA 1.563 59.770 58.200 0.011 0.000 0.974 335 S CB -0.637 62.569 63.200 0.011 0.000 0.800 335 S HN 0.333 nan 8.310 nan 0.000 0.484 336 T N 2.193 116.741 114.554 -0.009 0.000 2.821 336 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 336 T C 1.880 176.552 174.700 -0.047 0.000 1.046 336 T CA 1.228 63.316 62.100 -0.020 0.000 1.139 336 T CB -0.457 68.409 68.868 -0.003 0.000 0.871 336 T HN 0.299 nan 8.240 nan 0.000 0.454 337 V N 1.791 121.677 119.914 -0.047 0.000 2.358 337 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 337 V C 2.895 178.819 176.094 -0.283 0.000 1.047 337 V CA 1.571 63.818 62.300 -0.089 0.000 1.035 337 V CB -1.179 30.640 31.823 -0.006 0.000 0.658 337 V HN 0.507 nan 8.190 nan 0.000 0.452 338 A N -0.267 122.350 122.820 -0.337 0.000 1.972 338 A HA -0.144 4.175 4.320 -0.000 0.000 0.219 338 A C 2.368 179.770 177.584 -0.304 0.000 1.169 338 A CA 2.074 53.770 52.037 -0.569 0.000 0.635 338 A CB -0.529 18.356 19.000 -0.192 0.000 0.810 338 A HN 0.358 nan 8.150 nan 0.000 0.446 339 V N -0.500 119.318 119.914 -0.160 0.000 2.346 339 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 339 V C 2.528 178.575 176.094 -0.078 0.000 1.037 339 V CA 2.103 64.348 62.300 -0.091 0.000 1.029 339 V CB -0.702 31.091 31.823 -0.050 0.000 0.663 339 V HN 0.649 nan 8.190 nan 0.000 0.454 340 Q N -0.078 119.678 119.800 -0.073 0.000 2.250 340 Q HA 0.262 4.601 4.340 -0.000 0.000 0.200 340 Q C 1.087 177.071 176.000 -0.027 0.000 0.941 340 Q CA 0.686 56.468 55.803 -0.035 0.000 0.872 340 Q CB 0.034 28.768 28.738 -0.006 0.000 0.965 340 Q HN 0.606 nan 8.270 nan 0.000 0.480 341 A N 0.980 123.760 122.820 -0.067 0.000 2.371 341 A HA 0.542 4.862 4.320 -0.000 0.000 0.257 341 A C 0.497 178.074 177.584 -0.011 0.000 1.089 341 A CA 0.052 52.074 52.037 -0.025 0.000 0.794 341 A CB 0.348 19.323 19.000 -0.041 0.000 1.029 341 A HN 0.246 nan 8.150 nan 0.000 0.488 342 G N -0.037 108.797 108.800 0.058 0.000 2.621 342 G HA2 0.385 4.345 3.960 -0.000 0.000 0.271 342 G HA3 0.385 4.345 3.960 -0.000 0.000 0.271 342 G C 1.007 175.956 174.900 0.082 0.000 1.236 342 G CA 0.340 45.479 45.100 0.066 0.000 0.958 342 G HN 0.712 nan 8.290 nan 0.000 0.512 343 S N -0.508 115.235 115.700 0.073 0.000 2.359 343 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 343 S C 2.293 176.933 174.600 0.068 0.000 1.035 343 S CA 1.134 59.384 58.200 0.082 0.000 1.018 343 S CB -0.454 62.772 63.200 0.044 0.000 0.876 343 S HN 0.430 nan 8.310 nan 0.000 0.448 344 L N 0.769 122.024 121.223 0.054 0.000 1.976 344 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 344 L C 2.362 179.231 176.870 -0.002 0.000 1.071 344 L CA 1.452 56.321 54.840 0.048 0.000 0.746 344 L CB -0.327 41.798 42.059 0.110 0.000 0.890 344 L HN 0.301 nan 8.230 nan 0.000 0.432 345 L N -0.654 120.545 121.223 -0.040 0.000 2.046 345 L HA -0.290 4.050 4.340 -0.000 0.000 0.208 345 L C 2.486 179.328 176.870 -0.047 0.000 1.077 345 L CA 1.963 56.667 54.840 -0.227 0.000 0.747 345 L CB -0.898 40.986 42.059 -0.293 0.000 0.896 345 L HN 0.357 nan 8.230 nan 0.000 0.432 346 H N -1.764 117.261 119.070 -0.076 0.000 2.319 346 H HA -0.190 4.365 4.556 -0.000 0.000 0.299 346 H C 2.362 177.661 175.328 -0.049 0.000 1.092 346 H CA 1.286 57.304 56.048 -0.049 0.000 1.302 346 H CB 0.239 29.988 29.762 -0.022 0.000 1.373 346 H HN 0.500 nan 8.280 nan 0.000 0.497 347 S N 0.033 115.715 115.700 -0.030 0.000 2.370 347 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 347 S C 2.298 176.850 174.600 -0.081 0.000 1.033 347 S CA 1.253 59.393 58.200 -0.100 0.000 1.011 347 S CB -0.331 62.834 63.200 -0.057 0.000 0.852 347 S HN 0.404 nan 8.310 nan 0.000 0.457 348 L N 0.881 122.059 121.223 -0.075 0.000 2.017 348 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 348 L C 2.542 179.372 176.870 -0.067 0.000 1.073 348 L CA 1.213 56.002 54.840 -0.086 0.000 0.745 348 L CB -0.754 41.217 42.059 -0.147 0.000 0.894 348 L HN 0.235 nan 8.230 nan 0.000 0.432 349 V N 0.178 120.059 119.914 -0.054 0.000 2.295 349 V HA -0.292 3.827 4.120 -0.000 0.000 0.246 349 V C 2.408 178.512 176.094 0.017 0.000 1.049 349 V CA 1.699 63.997 62.300 -0.003 0.000 1.024 349 V CB -0.397 31.450 31.823 0.041 0.000 0.648 349 V HN 0.347 nan 8.190 nan 0.000 0.447 350 L N -0.789 120.415 121.223 -0.032 0.000 2.093 350 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 350 L C 2.772 179.620 176.870 -0.037 0.000 1.085 350 L CA 1.555 56.361 54.840 -0.056 0.000 0.755 350 L CB -0.559 41.404 42.059 -0.159 0.000 0.904 350 L HN 0.222 nan 8.230 nan 0.000 0.435 351 R N -0.139 120.337 120.500 -0.041 0.000 2.075 351 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 351 R C 2.451 178.749 176.300 -0.002 0.000 1.126 351 R CA 1.264 57.348 56.100 -0.027 0.000 0.963 351 R CB -0.414 29.866 30.300 -0.033 0.000 0.858 351 R HN 0.341 nan 8.270 nan 0.000 0.435 352 A N 0.852 123.684 122.820 0.020 0.000 1.933 352 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 352 A C 1.986 179.598 177.584 0.046 0.000 1.175 352 A CA 1.129 53.203 52.037 0.061 0.000 0.628 352 A CB -0.249 18.843 19.000 0.153 0.000 0.814 352 A HN 0.195 nan 8.150 nan 0.000 0.444 353 Q N -0.106 119.716 119.800 0.037 0.000 2.167 353 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 353 Q C 1.801 177.802 176.000 0.001 0.000 0.970 353 Q CA 1.603 57.414 55.803 0.014 0.000 0.855 353 Q CB -0.361 28.386 28.738 0.015 0.000 0.911 353 Q HN 0.821 nan 8.270 nan 0.000 0.438 354 E N 0.004 120.204 120.200 -0.000 0.000 2.106 354 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 354 E C 1.868 178.471 176.600 0.005 0.000 0.984 354 E CA 0.537 56.936 56.400 -0.002 0.000 0.806 354 E CB 0.039 29.733 29.700 -0.009 0.000 0.750 354 E HN 0.113 nan 8.360 nan 0.000 0.458 355 L N 0.302 121.530 121.223 0.008 0.000 2.093 355 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 355 L C 2.253 179.134 176.870 0.019 0.000 1.085 355 L CA 1.099 55.947 54.840 0.013 0.000 0.755 355 L CB -0.518 41.551 42.059 0.017 0.000 0.904 355 L HN 0.017 nan 8.230 nan 0.000 0.435 356 V N -0.894 119.026 119.914 0.009 0.000 2.343 356 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 356 V C 2.414 178.526 176.094 0.029 0.000 1.051 356 V CA 1.399 63.700 62.300 0.000 0.000 1.036 356 V CB -0.470 31.330 31.823 -0.039 0.000 0.654 356 V HN 0.312 nan 8.190 nan 0.000 0.451 357 L N -0.222 121.015 121.223 0.024 0.000 2.046 357 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 357 L C 2.544 179.459 176.870 0.076 0.000 1.077 357 L CA 1.902 56.774 54.840 0.052 0.000 0.747 357 L CB -0.664 41.411 42.059 0.026 0.000 0.896 357 L HN 0.369 nan 8.230 nan 0.000 0.432 358 Q N -1.002 118.823 119.800 0.043 0.000 2.084 358 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 358 Q C 2.277 178.296 176.000 0.032 0.000 0.978 358 Q CA 1.712 57.533 55.803 0.030 0.000 0.844 358 Q CB -0.286 28.461 28.738 0.015 0.000 0.898 358 Q HN 0.495 nan 8.270 nan 0.000 0.426 359 L N -0.416 120.834 121.223 0.045 0.000 2.141 359 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 359 L C 2.446 179.351 176.870 0.059 0.000 1.094 359 L CA 1.064 55.932 54.840 0.047 0.000 0.763 359 L CB -0.392 41.707 42.059 0.066 0.000 0.908 359 L HN 0.310 nan 8.230 nan 0.000 0.437 360 H N 0.270 119.333 119.070 -0.012 0.000 2.357 360 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 360 H C 2.126 177.450 175.328 -0.007 0.000 1.082 360 H CA 1.481 57.520 56.048 -0.015 0.000 1.342 360 H CB 0.105 29.851 29.762 -0.027 0.000 1.389 360 H HN 0.237 nan 8.280 nan 0.000 0.511 361 A N 0.389 123.166 122.820 -0.072 0.000 1.972 361 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 361 A C 2.306 179.828 177.584 -0.104 0.000 1.169 361 A CA 1.302 53.271 52.037 -0.113 0.000 0.635 361 A CB -0.699 18.291 19.000 -0.017 0.000 0.810 361 A HN 0.495 nan 8.150 nan 0.000 0.446 362 L N -1.285 119.892 121.223 -0.077 0.000 2.599 362 L HA -0.015 4.324 4.340 -0.000 0.000 0.230 362 L C 0.407 177.187 176.870 -0.150 0.000 1.141 362 L CA 0.322 55.110 54.840 -0.086 0.000 0.877 362 L CB -0.261 41.760 42.059 -0.062 0.000 1.009 362 L HN 0.504 nan 8.230 nan 0.000 0.447 363 Q N 0.161 119.876 119.800 -0.142 0.000 2.478 363 Q HA -0.213 4.126 4.340 -0.000 0.000 0.286 363 Q C -0.062 175.865 176.000 -0.122 0.000 1.299 363 Q CA 0.138 55.869 55.803 -0.120 0.000 0.826 363 Q CB -1.681 27.025 28.738 -0.054 0.000 1.199 363 Q HN 0.268 nan 8.270 nan 0.000 0.451 364 L N 2.066 123.261 121.223 -0.047 0.000 2.559 364 L HA 0.062 4.402 4.340 -0.000 0.000 0.274 364 L C 0.457 177.408 176.870 0.135 0.000 1.205 364 L CA 0.961 55.818 54.840 0.029 0.000 0.907 364 L CB 0.439 42.562 42.059 0.106 0.000 1.153 364 L HN 0.223 nan 8.230 nan 0.000 0.490 365 D N 2.907 123.402 120.400 0.158 0.000 2.525 365 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 365 D C 0.803 177.226 176.300 0.205 0.000 1.072 365 D CA -0.663 53.478 54.000 0.235 0.000 1.067 365 D CB 0.620 41.603 40.800 0.305 0.000 1.282 365 D HN 0.451 nan 8.370 nan 0.000 0.587 366 R N -0.931 119.695 120.500 0.211 0.000 2.105 366 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 366 R C 1.640 177.946 176.300 0.009 0.000 1.135 366 R CA 1.639 57.828 56.100 0.147 0.000 0.967 366 R CB -0.040 30.365 30.300 0.174 0.000 0.861 366 R HN 0.409 nan 8.270 nan 0.000 0.442 367 Q N 0.423 120.167 119.800 -0.092 0.000 2.084 367 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 367 Q C 1.789 177.578 176.000 -0.352 0.000 0.978 367 Q CA 1.993 57.586 55.803 -0.349 0.000 0.844 367 Q CB -0.020 28.218 28.738 -0.833 0.000 0.898 367 Q HN 0.471 nan 8.270 nan 0.000 0.426 368 E N -0.609 119.457 120.200 -0.224 0.000 2.106 368 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 368 E C 1.615 178.175 176.600 -0.067 0.000 0.984 368 E CA 0.798 57.142 56.400 -0.093 0.000 0.806 368 E CB -0.233 29.489 29.700 0.037 0.000 0.750 368 E HN 0.284 nan 8.360 nan 0.000 0.458 369 F N 1.905 121.700 119.950 -0.259 0.000 2.069 369 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 369 F C 2.213 177.829 175.800 -0.307 0.000 1.113 369 F CA 1.606 59.360 58.000 -0.410 0.000 1.214 369 F CB -0.595 37.820 39.000 -0.975 0.000 0.978 369 F HN -0.073 nan 8.300 nan 0.000 0.474 370 V N -1.440 118.178 119.914 -0.493 0.000 2.515 370 V HA -0.240 3.879 4.120 -0.000 0.000 0.250 370 V C 2.495 178.452 176.094 -0.229 0.000 1.058 370 V CA 1.771 63.780 62.300 -0.484 0.000 1.064 370 V CB -1.908 29.788 31.823 -0.211 0.000 0.675 370 V HN 0.612 nan 8.190 nan 0.000 0.461 371 C N -0.092 119.114 119.300 -0.156 0.000 2.440 371 C HA 0.069 4.529 4.460 -0.000 0.000 0.278 371 C C 2.603 177.620 174.990 0.045 0.000 1.295 371 C CA 1.045 60.051 59.018 -0.020 0.000 1.738 371 C CB -1.249 26.471 27.740 -0.033 0.000 1.987 371 C HN 0.652 nan 8.230 nan 0.000 0.492 372 L N 0.405 121.590 121.223 -0.063 0.000 2.093 372 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 372 L C 2.726 179.554 176.870 -0.069 0.000 1.085 372 L CA 1.547 56.361 54.840 -0.044 0.000 0.755 372 L CB -0.617 41.406 42.059 -0.059 0.000 0.904 372 L HN 0.342 nan 8.230 nan 0.000 0.435 373 K N -0.545 119.711 120.400 -0.241 0.000 2.026 373 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 373 K C 2.086 178.780 176.600 0.157 0.000 1.048 373 K CA 1.624 57.765 56.287 -0.243 0.000 0.929 373 K CB -0.261 31.816 32.500 -0.705 0.000 0.713 373 K HN 0.076 nan 8.250 nan 0.000 0.439 374 F N 1.662 121.706 119.950 0.157 0.000 2.134 374 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 374 F C 1.816 177.779 175.800 0.272 0.000 1.097 374 F CA 1.189 59.374 58.000 0.310 0.000 1.264 374 F CB -0.098 39.048 39.000 0.243 0.000 1.001 374 F HN -0.080 nan 8.300 nan 0.000 0.479 375 L N -0.335 121.059 121.223 0.286 0.000 2.046 375 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 375 L C 2.409 179.333 176.870 0.090 0.000 1.077 375 L CA 1.348 56.298 54.840 0.183 0.000 0.747 375 L CB -0.572 41.580 42.059 0.155 0.000 0.896 375 L HN 0.170 nan 8.230 nan 0.000 0.432 376 I N -0.823 119.778 120.570 0.052 0.000 2.252 376 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 376 I C 2.444 178.549 176.117 -0.021 0.000 1.102 376 I CA 0.855 62.161 61.300 0.010 0.000 1.385 376 I CB -0.183 37.810 38.000 -0.011 0.000 1.064 376 I HN 0.214 nan 8.210 nan 0.000 0.414 377 L N 0.502 121.695 121.223 -0.050 0.000 2.042 377 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 377 L C 1.307 177.920 176.870 -0.428 0.000 1.076 377 L CA 2.029 56.728 54.840 -0.234 0.000 0.749 377 L CB -0.512 41.339 42.059 -0.346 0.000 0.893 377 L HN 0.083 nan 8.230 nan 0.000 0.432 378 F N -0.937 118.917 119.950 -0.159 0.000 2.837 378 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 378 F C 1.913 177.688 175.800 -0.042 0.000 1.161 378 F CA 0.271 58.197 58.000 -0.123 0.000 1.353 378 F CB -0.378 38.468 39.000 -0.258 0.000 0.951 378 F HN 0.126 nan 8.300 nan 0.000 0.508 379 S N -0.636 115.110 115.700 0.076 0.000 2.522 379 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 379 S C 0.597 175.246 174.600 0.083 0.000 0.986 379 S CA -0.084 58.159 58.200 0.072 0.000 0.929 379 S CB -0.173 63.045 63.200 0.030 0.000 0.769 379 S HN 0.271 nan 8.310 nan 0.000 0.529 380 L N 3.308 124.588 121.223 0.095 0.000 2.416 380 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 380 L C 0.099 177.079 176.870 0.183 0.000 1.161 380 L CA -0.062 54.858 54.840 0.135 0.000 0.845 380 L CB 0.410 42.543 42.059 0.123 0.000 1.119 380 L HN 0.125 nan 8.230 nan 0.000 0.464 381 D N 2.669 123.220 120.400 0.251 0.000 2.458 381 D HA -0.037 4.602 4.640 -0.000 0.000 0.243 381 D C 1.300 177.640 176.300 0.068 0.000 1.146 381 D CA 0.298 54.379 54.000 0.134 0.000 0.877 381 D CB 1.346 42.199 40.800 0.088 0.000 1.176 381 D HN 0.524 nan 8.370 nan 0.000 0.461 382 V N 2.841 122.719 119.914 -0.060 0.000 2.828 382 V HA -0.257 3.863 4.120 -0.000 0.000 0.260 382 V C 2.095 177.922 176.094 -0.445 0.000 1.101 382 V CA 1.860 64.060 62.300 -0.166 0.000 1.123 382 V CB -1.009 30.691 31.823 -0.205 0.000 0.704 382 V HN 0.678 nan 8.190 nan 0.000 0.493 383 K N 0.136 120.236 120.400 -0.499 0.000 2.360 383 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 383 K C 1.581 177.941 176.600 -0.400 0.000 1.046 383 K CA 1.779 57.722 56.287 -0.573 0.000 0.945 383 K CB -0.584 31.567 32.500 -0.582 0.000 0.750 383 K HN 0.520 nan 8.250 nan 0.000 0.464 384 F N 1.469 121.396 119.950 -0.038 0.000 2.765 384 F HA 0.293 4.820 4.527 -0.000 0.000 0.302 384 F C 0.569 176.402 175.800 0.056 0.000 1.111 384 F CA -0.545 57.468 58.000 0.021 0.000 1.359 384 F CB 0.279 39.287 39.000 0.013 0.000 1.097 384 F HN -0.139 nan 8.300 nan 0.000 0.577 385 L N -0.830 120.523 121.223 0.216 0.000 2.301 385 L HA 0.389 4.729 4.340 -0.000 0.000 0.264 385 L C 0.770 177.798 176.870 0.263 0.000 1.016 385 L CA -0.917 54.051 54.840 0.214 0.000 0.821 385 L CB 1.116 43.289 42.059 0.190 0.000 1.346 385 L HN -0.207 nan 8.230 nan 0.000 0.429 386 N N 0.106 118.887 118.700 0.135 0.000 2.173 386 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 386 N C 0.382 175.884 175.510 -0.013 0.000 1.025 386 N CA 0.942 54.011 53.050 0.031 0.000 0.852 386 N CB 0.002 38.488 38.487 -0.001 0.000 0.998 386 N HN 0.478 nan 8.380 nan 0.000 0.427 387 N N 1.359 120.095 118.700 0.061 0.000 2.555 387 N HA 0.030 4.769 4.740 -0.000 0.000 0.244 387 N C 0.589 176.204 175.510 0.175 0.000 1.114 387 N CA 0.156 53.238 53.050 0.053 0.000 0.963 387 N CB 0.035 38.541 38.487 0.031 0.000 1.276 387 N HN 0.352 nan 8.380 nan 0.000 0.510 388 H N 0.837 119.909 119.070 0.003 0.000 2.284 388 H HA -0.031 4.525 4.556 -0.000 0.000 0.304 388 H C 1.563 176.890 175.328 -0.002 0.000 1.069 388 H CA 0.981 57.031 56.048 0.003 0.000 1.327 388 H CB 0.458 30.215 29.762 -0.008 0.000 1.387 388 H HN 0.444 nan 8.280 nan 0.000 0.498 389 S N 1.053 116.831 115.700 0.131 0.000 2.374 389 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 389 S C 2.156 176.771 174.600 0.026 0.000 1.037 389 S CA 1.166 59.401 58.200 0.057 0.000 1.024 389 S CB -0.368 62.849 63.200 0.029 0.000 0.861 389 S HN 0.140 nan 8.310 nan 0.000 0.456 390 L N 1.530 122.765 121.223 0.021 0.000 2.017 390 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 390 L C 2.238 179.076 176.870 -0.054 0.000 1.073 390 L CA 1.553 56.387 54.840 -0.011 0.000 0.745 390 L CB -0.664 41.394 42.059 -0.002 0.000 0.894 390 L HN 0.150 nan 8.230 nan 0.000 0.432 391 V N -0.695 119.207 119.914 -0.021 0.000 2.427 391 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 391 V C 2.670 178.721 176.094 -0.070 0.000 1.051 391 V CA 1.277 63.534 62.300 -0.071 0.000 1.048 391 V CB -0.720 31.172 31.823 0.116 0.000 0.666 391 V HN 0.363 nan 8.190 nan 0.000 0.456 392 K N 0.275 120.668 120.400 -0.011 0.000 2.032 392 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 392 K C 2.059 178.649 176.600 -0.016 0.000 1.048 392 K CA 1.827 58.112 56.287 -0.004 0.000 0.927 392 K CB -0.708 31.799 32.500 0.011 0.000 0.712 392 K HN 0.575 nan 8.250 nan 0.000 0.441 393 D N 0.095 120.480 120.400 -0.026 0.000 2.144 393 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 393 D C 1.563 177.843 176.300 -0.033 0.000 0.984 393 D CA 1.236 55.221 54.000 -0.024 0.000 0.834 393 D CB 0.268 41.054 40.800 -0.024 0.000 0.955 393 D HN 0.132 nan 8.370 nan 0.000 0.465 394 A N 0.664 123.424 122.820 -0.099 0.000 1.902 394 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 394 A C 2.262 179.851 177.584 0.009 0.000 1.181 394 A CA 1.430 53.405 52.037 -0.103 0.000 0.623 394 A CB -0.594 18.087 19.000 -0.532 0.000 0.818 394 A HN 0.335 nan 8.150 nan 0.000 0.443 395 Q N -0.484 119.297 119.800 -0.033 0.000 2.050 395 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 395 Q C 2.014 178.067 176.000 0.088 0.000 0.980 395 Q CA 1.720 57.559 55.803 0.059 0.000 0.840 395 Q CB -0.212 28.560 28.738 0.056 0.000 0.898 395 Q HN 0.778 nan 8.270 nan 0.000 0.424 396 E N 0.566 120.798 120.200 0.053 0.000 2.072 396 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 396 E C 1.953 178.585 176.600 0.053 0.000 0.985 396 E CA 0.838 57.269 56.400 0.051 0.000 0.801 396 E CB 0.045 29.761 29.700 0.026 0.000 0.750 396 E HN 0.026 nan 8.360 nan 0.000 0.452 397 K N 0.868 121.297 120.400 0.048 0.000 2.057 397 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 397 K C 1.859 178.496 176.600 0.062 0.000 1.049 397 K CA 1.277 57.585 56.287 0.035 0.000 0.931 397 K CB -0.397 32.110 32.500 0.011 0.000 0.714 397 K HN 0.129 nan 8.250 nan 0.000 0.440 398 A N 0.537 123.444 122.820 0.146 0.000 1.873 398 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 398 A C 1.888 179.585 177.584 0.188 0.000 1.186 398 A CA 2.004 54.165 52.037 0.206 0.000 0.616 398 A CB -0.752 18.501 19.000 0.422 0.000 0.823 398 A HN 0.420 nan 8.150 nan 0.000 0.442 399 N N 0.184 118.999 118.700 0.191 0.000 2.120 399 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 399 N C 1.843 177.396 175.510 0.073 0.000 1.024 399 N CA 1.422 54.618 53.050 0.242 0.000 0.852 399 N CB -0.286 38.349 38.487 0.247 0.000 1.003 399 N HN 0.479 nan 8.380 nan 0.000 0.424 400 A N 0.713 123.544 122.820 0.018 0.000 1.902 400 A HA 0.026 4.345 4.320 -0.000 0.000 0.217 400 A C 2.265 179.826 177.584 -0.037 0.000 1.181 400 A CA 1.690 53.696 52.037 -0.053 0.000 0.623 400 A CB -0.953 18.032 19.000 -0.025 0.000 0.818 400 A HN 0.332 nan 8.150 nan 0.000 0.443 401 A N -0.557 122.273 122.820 0.017 0.000 1.877 401 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 401 A C 2.135 179.771 177.584 0.088 0.000 1.186 401 A CA 1.704 53.763 52.037 0.036 0.000 0.620 401 A CB -0.627 18.378 19.000 0.009 0.000 0.822 401 A HN 0.626 nan 8.150 nan 0.000 0.443 402 L N -0.816 120.485 121.223 0.131 0.000 2.046 402 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 402 L C 2.257 179.251 176.870 0.207 0.000 1.077 402 L CA 1.892 56.877 54.840 0.241 0.000 0.747 402 L CB -0.551 41.745 42.059 0.395 0.000 0.896 402 L HN 0.380 nan 8.230 nan 0.000 0.432 403 L N -0.386 120.749 121.223 -0.146 0.000 2.017 403 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 403 L C 2.140 178.939 176.870 -0.119 0.000 1.073 403 L CA 2.319 56.881 54.840 -0.463 0.000 0.745 403 L CB -0.954 40.553 42.059 -0.921 0.000 0.894 403 L HN 0.481 nan 8.230 nan 0.000 0.432 404 D N -2.048 118.319 120.400 -0.055 0.000 2.097 404 D HA -0.314 4.326 4.640 -0.000 0.000 0.195 404 D C 2.160 178.522 176.300 0.104 0.000 0.989 404 D CA 1.627 55.636 54.000 0.016 0.000 0.827 404 D CB -0.343 40.473 40.800 0.027 0.000 0.966 404 D HN 0.479 nan 8.370 nan 0.000 0.456 405 Y N 0.797 121.125 120.300 0.047 0.000 2.128 405 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 405 Y C 2.549 178.560 175.900 0.185 0.000 1.154 405 Y CA 2.773 60.916 58.100 0.070 0.000 1.149 405 Y CB -0.950 37.491 38.460 -0.032 0.000 0.976 405 Y HN 0.162 nan 8.280 nan 0.000 0.505 406 T N -1.374 113.324 114.554 0.241 0.000 2.788 406 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 406 T C 1.997 176.794 174.700 0.163 0.000 1.044 406 T CA 1.690 63.940 62.100 0.250 0.000 1.139 406 T CB -0.912 68.124 68.868 0.281 0.000 0.867 406 T HN 0.414 nan 8.240 nan 0.000 0.454 407 L N 0.143 121.418 121.223 0.087 0.000 2.093 407 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 407 L C 3.011 179.869 176.870 -0.020 0.000 1.085 407 L CA 0.976 55.833 54.840 0.030 0.000 0.755 407 L CB -0.558 41.498 42.059 -0.004 0.000 0.904 407 L HN 0.425 nan 8.230 nan 0.000 0.435 408 C N -1.461 117.828 119.300 -0.019 0.000 2.492 408 C HA -0.078 4.382 4.460 -0.000 0.000 0.279 408 C C 2.543 177.375 174.990 -0.262 0.000 1.335 408 C CA 0.254 59.211 59.018 -0.101 0.000 1.734 408 C CB -0.932 26.784 27.740 -0.041 0.000 2.027 408 C HN 0.514 nan 8.230 nan 0.000 0.496 409 H N -2.335 116.500 119.070 -0.390 0.000 2.547 409 H HA 0.129 4.685 4.556 -0.000 0.000 0.272 409 H C -0.052 174.824 175.328 -0.753 0.000 0.971 409 H CA 0.915 56.604 56.048 -0.598 0.000 1.245 409 H CB 0.056 29.272 29.762 -0.910 0.000 1.440 409 H HN 0.524 nan 8.280 nan 0.000 0.540 410 Y N 0.361 120.630 120.300 -0.051 0.000 2.501 410 Y HA 0.224 4.774 4.550 -0.000 0.000 0.331 410 Y C -1.792 174.078 175.900 -0.050 0.000 0.950 410 Y CA -2.172 55.919 58.100 -0.016 0.000 1.120 410 Y CB 1.054 39.534 38.460 0.034 0.000 1.154 410 Y HN 0.118 nan 8.280 nan 0.000 0.630 411 P HA -0.200 nan 4.420 nan 0.000 0.219 411 P C 0.518 177.705 177.300 -0.189 0.000 1.146 411 P CA 1.749 64.743 63.100 -0.176 0.000 0.808 411 P CB 0.270 31.775 31.700 -0.325 0.000 0.779 412 H N -1.903 117.199 119.070 0.053 0.000 2.547 412 H HA 0.137 4.693 4.556 -0.000 0.000 0.266 412 H C 0.608 175.976 175.328 0.065 0.000 0.988 412 H CA -0.209 55.868 56.048 0.048 0.000 1.147 412 H CB -0.261 29.523 29.762 0.035 0.000 1.365 412 H HN 0.138 nan 8.280 nan 0.000 0.589 413 C N 1.678 121.077 119.300 0.164 0.000 2.376 413 C HA 0.380 4.840 4.460 -0.000 0.000 0.341 413 C C 2.211 177.261 174.990 0.101 0.000 1.106 413 C CA -0.201 58.894 59.018 0.129 0.000 1.631 413 C CB -1.790 26.027 27.740 0.129 0.000 1.649 413 C HN 0.759 nan 8.230 nan 0.000 0.456 414 G N 2.613 111.465 108.800 0.086 0.000 2.869 414 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.240 414 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.240 414 G C 0.851 175.799 174.900 0.080 0.000 1.143 414 G CA 1.624 46.766 45.100 0.070 0.000 0.749 414 G HN 0.687 nan 8.290 nan 0.000 0.646 415 D N -0.614 119.837 120.400 0.085 0.000 2.943 415 D HA 0.233 4.873 4.640 -0.000 0.000 0.347 415 D C 1.443 177.811 176.300 0.112 0.000 1.305 415 D CA -0.281 53.785 54.000 0.111 0.000 0.870 415 D CB 0.334 41.191 40.800 0.096 0.000 1.081 415 D HN 0.366 nan 8.370 nan 0.000 0.492 416 K N 0.280 120.752 120.400 0.120 0.000 2.103 416 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 416 K C 1.768 178.440 176.600 0.121 0.000 1.048 416 K CA 0.953 57.295 56.287 0.091 0.000 0.930 416 K CB -0.063 32.485 32.500 0.080 0.000 0.716 416 K HN 0.183 nan 8.250 nan 0.000 0.444 417 F N 2.152 122.126 119.950 0.040 0.000 2.065 417 F HA -0.286 4.240 4.527 -0.000 0.000 0.298 417 F C 2.497 178.317 175.800 0.034 0.000 1.112 417 F CA 2.328 60.355 58.000 0.045 0.000 1.212 417 F CB -0.731 38.300 39.000 0.052 0.000 0.975 417 F HN 0.157 nan 8.300 nan 0.000 0.476 418 Q N 0.492 120.282 119.800 -0.017 0.000 2.084 418 Q HA -0.228 4.111 4.340 -0.000 0.000 0.202 418 Q C 2.167 178.092 176.000 -0.125 0.000 0.978 418 Q CA 2.123 57.850 55.803 -0.126 0.000 0.844 418 Q CB -0.540 28.212 28.738 0.024 0.000 0.898 418 Q HN 0.643 nan 8.270 nan 0.000 0.426 419 Q N -0.438 119.329 119.800 -0.055 0.000 2.124 419 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 419 Q C 2.150 178.106 176.000 -0.073 0.000 0.977 419 Q CA 1.438 57.214 55.803 -0.046 0.000 0.850 419 Q CB -0.096 28.633 28.738 -0.015 0.000 0.901 419 Q HN 0.430 nan 8.270 nan 0.000 0.429 420 L N 0.265 121.430 121.223 -0.098 0.000 2.093 420 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 420 L C 2.260 179.043 176.870 -0.144 0.000 1.085 420 L CA 0.794 55.576 54.840 -0.097 0.000 0.755 420 L CB -0.344 41.671 42.059 -0.074 0.000 0.904 420 L HN 0.270 nan 8.230 nan 0.000 0.435 421 L N -0.580 120.489 121.223 -0.256 0.000 2.093 421 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 421 L C 2.471 179.261 176.870 -0.133 0.000 1.085 421 L CA 1.079 55.775 54.840 -0.240 0.000 0.755 421 L CB -0.391 41.449 42.059 -0.366 0.000 0.904 421 L HN 0.302 nan 8.230 nan 0.000 0.435 422 L N -1.185 119.972 121.223 -0.110 0.000 2.141 422 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 422 L C 2.671 179.512 176.870 -0.050 0.000 1.094 422 L CA 0.805 55.605 54.840 -0.065 0.000 0.763 422 L CB -0.472 41.557 42.059 -0.049 0.000 0.908 422 L HN 0.383 nan 8.230 nan 0.000 0.437 423 C N -0.266 119.005 119.300 -0.049 0.000 2.422 423 C HA -0.127 4.333 4.460 -0.000 0.000 0.279 423 C C 2.687 177.659 174.990 -0.029 0.000 1.305 423 C CA 0.443 59.444 59.018 -0.029 0.000 1.757 423 C CB -0.715 27.014 27.740 -0.018 0.000 1.962 423 C HN 0.438 nan 8.230 nan 0.000 0.499 424 L N 0.025 121.222 121.223 -0.043 0.000 2.141 424 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 424 L C 2.530 179.376 176.870 -0.040 0.000 1.094 424 L CA 1.006 55.823 54.840 -0.039 0.000 0.763 424 L CB -0.616 41.415 42.059 -0.047 0.000 0.908 424 L HN 0.203 nan 8.230 nan 0.000 0.437 425 V N -0.008 119.881 119.914 -0.042 0.000 2.343 425 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 425 V C 2.323 178.396 176.094 -0.034 0.000 1.051 425 V CA 1.742 64.019 62.300 -0.037 0.000 1.036 425 V CB -0.414 31.388 31.823 -0.035 0.000 0.654 425 V HN 0.471 nan 8.190 nan 0.000 0.451 426 E N -0.280 119.902 120.200 -0.030 0.000 2.106 426 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 426 E C 2.263 178.846 176.600 -0.028 0.000 0.984 426 E CA 1.305 57.690 56.400 -0.026 0.000 0.806 426 E CB -0.181 29.508 29.700 -0.019 0.000 0.750 426 E HN 0.435 nan 8.360 nan 0.000 0.458 427 V N 1.259 121.157 119.914 -0.028 0.000 2.343 427 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 427 V C 2.428 178.488 176.094 -0.057 0.000 1.051 427 V CA 1.859 64.140 62.300 -0.031 0.000 1.036 427 V CB -0.456 31.354 31.823 -0.022 0.000 0.654 427 V HN 0.203 nan 8.190 nan 0.000 0.451 428 R N 0.091 120.555 120.500 -0.059 0.000 2.081 428 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 428 R C 2.296 178.551 176.300 -0.076 0.000 1.131 428 R CA 1.688 57.742 56.100 -0.077 0.000 0.960 428 R CB -0.427 29.835 30.300 -0.063 0.000 0.856 428 R HN 0.491 nan 8.270 nan 0.000 0.436 429 A N 0.887 123.674 122.820 -0.055 0.000 1.902 429 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 429 A C 1.997 179.550 177.584 -0.051 0.000 1.181 429 A CA 1.087 53.095 52.037 -0.048 0.000 0.623 429 A CB -0.525 18.454 19.000 -0.035 0.000 0.818 429 A HN 0.368 nan 8.150 nan 0.000 0.443 430 L N 0.820 122.012 121.223 -0.051 0.000 2.093 430 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 430 L C 2.784 179.609 176.870 -0.075 0.000 1.085 430 L CA 2.645 57.455 54.840 -0.052 0.000 0.755 430 L CB -0.677 41.358 42.059 -0.039 0.000 0.904 430 L HN 0.520 nan 8.230 nan 0.000 0.435 431 S N -1.535 114.102 115.700 -0.105 0.000 2.382 431 S HA -0.203 4.266 4.470 -0.000 0.000 0.228 431 S C 1.938 176.438 174.600 -0.166 0.000 1.027 431 S CA 1.322 59.420 58.200 -0.171 0.000 0.991 431 S CB -0.500 62.560 63.200 -0.233 0.000 0.823 431 S HN 0.367 nan 8.310 nan 0.000 0.469 432 M N 1.597 121.124 119.600 -0.121 0.000 2.175 432 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 432 M C 2.443 178.718 176.300 -0.041 0.000 1.063 432 M CA 1.375 56.621 55.300 -0.090 0.000 1.119 432 M CB -1.557 31.002 32.600 -0.069 0.000 1.377 432 M HN 0.496 nan 8.290 nan 0.000 0.415 433 Q N -0.323 119.459 119.800 -0.030 0.000 2.167 433 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 433 Q C 2.193 178.221 176.000 0.046 0.000 0.970 433 Q CA 1.512 57.320 55.803 0.008 0.000 0.855 433 Q CB -0.215 28.519 28.738 -0.006 0.000 0.911 433 Q HN 0.566 nan 8.270 nan 0.000 0.438 434 A N 1.454 124.277 122.820 0.006 0.000 1.930 434 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 434 A C 1.885 179.548 177.584 0.132 0.000 1.175 434 A CA 1.253 53.320 52.037 0.050 0.000 0.627 434 A CB -0.211 18.762 19.000 -0.044 0.000 0.815 434 A HN 0.150 nan 8.150 nan 0.000 0.443 435 K N -0.295 120.132 120.400 0.045 0.000 2.097 435 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 435 K C 1.873 178.580 176.600 0.177 0.000 1.049 435 K CA 1.534 57.883 56.287 0.103 0.000 0.933 435 K CB -0.171 32.339 32.500 0.017 0.000 0.717 435 K HN 0.632 nan 8.250 nan 0.000 0.442 436 E N -0.081 120.211 120.200 0.153 0.000 2.106 436 E HA -0.213 4.136 4.350 -0.000 0.000 0.192 436 E C 1.839 178.605 176.600 0.277 0.000 0.984 436 E CA 1.061 57.582 56.400 0.202 0.000 0.806 436 E CB -0.162 29.618 29.700 0.134 0.000 0.750 436 E HN 0.322 nan 8.360 nan 0.000 0.458 437 Y N 1.438 121.823 120.300 0.141 0.000 2.145 437 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 437 Y C 1.888 177.923 175.900 0.224 0.000 1.145 437 Y CA 1.369 59.565 58.100 0.160 0.000 1.148 437 Y CB -0.245 38.280 38.460 0.108 0.000 0.981 437 Y HN -0.066 nan 8.280 nan 0.000 0.507 438 L N -1.028 120.291 121.223 0.161 0.000 2.083 438 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 438 L C 2.321 179.268 176.870 0.128 0.000 1.083 438 L CA 1.697 56.588 54.840 0.086 0.000 0.752 438 L CB -0.829 41.363 42.059 0.222 0.000 0.899 438 L HN 0.315 nan 8.230 nan 0.000 0.433 439 Y N 0.049 120.399 120.300 0.084 0.000 2.181 439 Y HA -0.321 4.229 4.550 -0.000 0.000 0.288 439 Y C 2.782 178.747 175.900 0.107 0.000 1.146 439 Y CA 1.969 60.137 58.100 0.112 0.000 1.164 439 Y CB -0.405 38.119 38.460 0.106 0.000 0.982 439 Y HN 0.242 nan 8.280 nan 0.000 0.515 440 H N 0.194 119.232 119.070 -0.054 0.000 2.321 440 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 440 H C 2.074 177.271 175.328 -0.217 0.000 1.087 440 H CA 2.178 58.129 56.048 -0.162 0.000 1.319 440 H CB 0.020 29.733 29.762 -0.080 0.000 1.379 440 H HN 0.016 nan 8.280 nan 0.000 0.501 441 K N -0.318 119.914 120.400 -0.280 0.000 2.097 441 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 441 K C 2.298 178.774 176.600 -0.207 0.000 1.049 441 K CA 1.604 57.716 56.287 -0.292 0.000 0.933 441 K CB -0.728 31.650 32.500 -0.203 0.000 0.717 441 K HN 0.537 nan 8.250 nan 0.000 0.442 442 H N 1.176 120.113 119.070 -0.222 0.000 2.321 442 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 442 H C 1.944 177.116 175.328 -0.260 0.000 1.087 442 H CA 1.618 57.556 56.048 -0.184 0.000 1.319 442 H CB -0.301 29.391 29.762 -0.116 0.000 1.379 442 H HN 0.021 nan 8.280 nan 0.000 0.501 443 L N -0.560 120.334 121.223 -0.547 0.000 2.191 443 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 443 L C 2.361 178.971 176.870 -0.433 0.000 1.103 443 L CA 1.075 55.578 54.840 -0.562 0.000 0.769 443 L CB -0.406 41.336 42.059 -0.530 0.000 0.908 443 L HN 0.502 nan 8.230 nan 0.000 0.438 444 G N -1.241 107.302 108.800 -0.429 0.000 3.141 444 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 444 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 444 G C 0.572 175.312 174.900 -0.266 0.000 1.170 444 G CA -0.013 44.879 45.100 -0.346 0.000 0.769 444 G HN 0.499 nan 8.290 nan 0.000 0.546 445 N N 0.080 118.617 118.700 -0.272 0.000 2.727 445 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 445 N C 1.020 176.450 175.510 -0.133 0.000 1.048 445 N CA 1.118 54.055 53.050 -0.189 0.000 0.714 445 N CB -0.928 37.464 38.487 -0.159 0.000 0.959 445 N HN 0.589 nan 8.380 nan 0.000 0.544 446 E N -1.040 119.076 120.200 -0.140 0.000 2.460 446 E HA 0.077 4.426 4.350 -0.000 0.000 0.200 446 E C 0.167 176.798 176.600 0.052 0.000 1.011 446 E CA 0.137 56.460 56.400 -0.127 0.000 0.912 446 E CB 0.218 29.754 29.700 -0.273 0.000 0.953 446 E HN 0.383 nan 8.360 nan 0.000 0.494 447 M N 1.588 121.245 119.600 0.095 0.000 2.274 447 M HA 0.298 4.778 4.480 -0.000 0.000 0.344 447 M C -2.245 174.128 176.300 0.122 0.000 1.161 447 M CA -2.600 52.809 55.300 0.182 0.000 1.126 447 M CB -0.275 32.408 32.600 0.137 0.000 1.522 447 M HN -0.242 nan 8.290 nan 0.000 0.461 448 P HA 0.141 nan 4.420 nan 0.000 0.269 448 P C -0.012 177.317 177.300 0.049 0.000 1.215 448 P CA -0.239 62.904 63.100 0.073 0.000 0.780 448 P CB 0.478 32.211 31.700 0.055 0.000 0.898 449 R N 2.873 123.394 120.500 0.035 0.000 2.694 449 R HA 0.081 4.420 4.340 -0.000 0.000 0.268 449 R C 0.448 176.759 176.300 0.018 0.000 1.061 449 R CA 0.209 56.325 56.100 0.026 0.000 1.133 449 R CB -0.687 29.624 30.300 0.018 0.000 1.020 449 R HN 0.525 nan 8.270 nan 0.000 0.475 450 N N 0.486 119.193 118.700 0.012 0.000 2.741 450 N HA -0.273 4.467 4.740 -0.000 0.000 0.250 450 N C -0.331 175.176 175.510 -0.005 0.000 1.115 450 N CA 0.786 53.837 53.050 0.001 0.000 0.724 450 N CB -1.347 37.142 38.487 0.003 0.000 1.090 450 N HN 0.642 nan 8.380 nan 0.000 0.558 451 N N 1.060 119.757 118.700 -0.005 0.000 2.475 451 N HA 0.019 4.758 4.740 -0.000 0.000 0.267 451 N C 1.230 176.712 175.510 -0.048 0.000 1.169 451 N CA -0.264 52.777 53.050 -0.014 0.000 0.947 451 N CB 0.773 39.259 38.487 -0.002 0.000 1.061 451 N HN 0.180 nan 8.380 nan 0.000 0.466 452 L N 5.899 127.098 121.223 -0.040 0.000 2.093 452 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 452 L C 2.047 178.796 176.870 -0.201 0.000 1.085 452 L CA 1.473 56.273 54.840 -0.065 0.000 0.755 452 L CB -0.389 41.690 42.059 0.033 0.000 0.904 452 L HN 0.678 nan 8.230 nan 0.000 0.435 453 L N -1.050 120.057 121.223 -0.193 0.000 2.083 453 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 453 L C 2.452 179.085 176.870 -0.395 0.000 1.083 453 L CA 0.756 55.383 54.840 -0.355 0.000 0.752 453 L CB -0.638 41.380 42.059 -0.067 0.000 0.899 453 L HN 0.278 nan 8.230 nan 0.000 0.433 454 I N 0.014 120.461 120.570 -0.206 0.000 2.315 454 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 454 I C 2.498 178.463 176.117 -0.253 0.000 1.117 454 I CA 1.268 62.455 61.300 -0.189 0.000 1.404 454 I CB -0.928 37.004 38.000 -0.113 0.000 1.071 454 I HN 0.409 nan 8.210 nan 0.000 0.419 455 E N 0.588 120.643 120.200 -0.242 0.000 2.077 455 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 455 E C 2.265 178.666 176.600 -0.333 0.000 0.989 455 E CA 1.245 57.511 56.400 -0.223 0.000 0.800 455 E CB 0.148 29.751 29.700 -0.161 0.000 0.746 455 E HN 0.193 nan 8.360 nan 0.000 0.452 456 M N 0.328 119.577 119.600 -0.586 0.000 2.159 456 M HA -0.126 4.353 4.480 -0.000 0.000 0.263 456 M C 2.416 178.299 176.300 -0.695 0.000 1.063 456 M CA 0.842 55.575 55.300 -0.945 0.000 1.110 456 M CB -0.981 30.386 32.600 -2.057 0.000 1.374 456 M HN 0.222 nan 8.290 nan 0.000 0.411 457 L N 0.762 121.682 121.223 -0.505 0.000 2.083 457 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 457 L C 2.257 179.091 176.870 -0.059 0.000 1.083 457 L CA 1.811 56.625 54.840 -0.043 0.000 0.752 457 L CB -0.504 41.565 42.059 0.018 0.000 0.899 457 L HN 0.372 nan 8.230 nan 0.000 0.433 458 Q N -0.236 119.480 119.800 -0.140 0.000 2.378 458 Q HA 0.148 4.488 4.340 -0.000 0.000 0.205 458 Q C 1.052 177.006 176.000 -0.076 0.000 0.954 458 Q CA 0.545 56.286 55.803 -0.102 0.000 0.901 458 Q CB -0.156 28.511 28.738 -0.119 0.000 0.981 458 Q HN 0.555 nan 8.270 nan 0.000 0.483 459 A N 1.668 124.431 122.820 -0.094 0.000 2.364 459 A HA -0.272 4.048 4.320 -0.000 0.000 0.288 459 A C 0.440 177.995 177.584 -0.048 0.000 1.433 459 A CA 1.201 53.200 52.037 -0.063 0.000 0.757 459 A CB -1.376 17.613 19.000 -0.019 0.000 1.098 459 A HN 0.403 nan 8.150 nan 0.000 0.380 460 K N -0.961 119.406 120.400 -0.054 0.000 2.506 460 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 460 K C 0.564 177.147 176.600 -0.030 0.000 1.045 460 K CA -0.040 56.226 56.287 -0.035 0.000 1.074 460 K CB 0.485 32.966 32.500 -0.032 0.000 0.842 460 K HN 0.828 nan 8.250 nan 0.000 0.514 461 Q N 0.000 119.780 119.800 -0.034 0.000 2.315 461 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 461 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 461 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 461 Q HN 0.000 nan 8.270 nan 0.000 0.481