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 2y33_1_A DATA FIRST_RESID 188 DATA SEQUENCE LPALKLALEY IVPcMNKHGI cVVDDFLGKE TGQQIGDEVR ALHDTGKFTD DATA SEQUENCE GQLVSQKSDS SKDIRGDKIT WIEGKEPGCE TIGLLMSSMD DLIRHCNGKL DATA SEQUENCE GSYKINGRTK AMVAXYPGNG TGYVRHVDNP NGDGRCVTCI YYLNKDWDAK DATA SEQUENCE VSGGILRIFP EGKAQFADIE PKFDRLLFFW SDRRNPHEVQ PAYATRYAIT DATA SEQUENCE VWYFDADERA RAKVKY 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 188 L HA 0.000 nan 4.340 nan 0.000 0.249 188 L C 0.000 176.889 176.870 0.032 0.000 1.165 188 L CA 0.000 54.856 54.840 0.026 0.000 0.813 188 L CB 0.000 42.082 42.059 0.039 0.000 0.961 189 P HA 0.383 nan 4.420 nan 0.000 0.268 189 P C 0.517 177.838 177.300 0.035 0.000 1.205 189 P CA -0.100 63.007 63.100 0.011 0.000 0.771 189 P CB 1.049 32.737 31.700 -0.020 0.000 0.858 190 A N 2.519 125.385 122.820 0.076 0.000 1.927 190 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 190 A C 1.891 179.523 177.584 0.080 0.000 1.185 190 A CA 1.812 53.949 52.037 0.165 0.000 0.639 190 A CB -1.285 17.899 19.000 0.306 0.000 0.820 190 A HN 0.588 nan 8.150 nan 0.000 0.451 191 L N -0.231 120.885 121.223 -0.179 0.000 2.046 191 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 191 L C 2.340 179.147 176.870 -0.106 0.000 1.077 191 L CA 2.677 57.319 54.840 -0.330 0.000 0.747 191 L CB -0.515 41.221 42.059 -0.538 0.000 0.896 191 L HN 0.495 nan 8.230 nan 0.000 0.432 192 K N -0.973 119.391 120.400 -0.059 0.000 2.057 192 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 192 K C 2.163 178.783 176.600 0.033 0.000 1.050 192 K CA 1.715 57.995 56.287 -0.013 0.000 0.935 192 K CB -0.302 32.195 32.500 -0.006 0.000 0.715 192 K HN 0.299 nan 8.250 nan 0.000 0.439 193 L N 1.014 122.275 121.223 0.062 0.000 2.046 193 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 193 L C 2.189 179.131 176.870 0.120 0.000 1.077 193 L CA 2.098 57.011 54.840 0.121 0.000 0.747 193 L CB -0.687 41.469 42.059 0.160 0.000 0.896 193 L HN 0.235 nan 8.230 nan 0.000 0.432 194 A N -0.512 122.346 122.820 0.063 0.000 1.855 194 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 194 A C 2.244 179.817 177.584 -0.018 0.000 1.191 194 A CA 2.007 54.044 52.037 -0.001 0.000 0.613 194 A CB -0.917 18.099 19.000 0.026 0.000 0.829 194 A HN 0.483 nan 8.150 nan 0.000 0.442 195 L N -0.968 120.254 121.223 -0.003 0.000 2.072 195 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 195 L C 2.399 179.275 176.870 0.010 0.000 1.079 195 L CA 1.474 56.310 54.840 -0.007 0.000 0.752 195 L CB -0.504 41.547 42.059 -0.013 0.000 0.906 195 L HN 0.453 nan 8.230 nan 0.000 0.436 196 E N -1.893 118.331 120.200 0.041 0.000 2.442 196 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 196 E C 1.005 177.691 176.600 0.144 0.000 1.030 196 E CA 0.526 56.968 56.400 0.069 0.000 0.869 196 E CB 0.428 30.165 29.700 0.062 0.000 0.857 196 E HN 0.443 nan 8.360 nan 0.000 0.505 197 Y N -0.555 119.734 120.300 -0.019 0.000 3.116 197 Y HA 0.174 4.725 4.550 0.000 0.000 0.220 197 Y C 1.579 177.454 175.900 -0.043 0.000 0.965 197 Y CA -0.082 58.008 58.100 -0.016 0.000 1.476 197 Y CB -0.234 38.225 38.460 -0.002 0.000 1.493 197 Y HN -0.180 nan 8.280 nan 0.000 0.423 198 I N 0.182 120.565 120.570 -0.311 0.000 2.091 198 I HA -0.331 3.838 4.170 -0.001 0.000 0.239 198 I C 2.131 178.020 176.117 -0.379 0.000 1.061 198 I CA 1.908 62.919 61.300 -0.482 0.000 1.317 198 I CB -0.743 37.018 38.000 -0.398 0.000 1.031 198 I HN 0.140 nan 8.210 nan 0.000 0.401 199 V N 1.721 121.500 119.914 -0.226 0.000 2.231 199 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 199 V C -0.103 175.917 176.094 -0.123 0.000 1.054 199 V CA 2.533 64.745 62.300 -0.146 0.000 1.015 199 V CB -2.254 29.523 31.823 -0.075 0.000 0.638 199 V HN 0.380 nan 8.190 nan 0.000 0.444 200 P HA -0.165 nan 4.420 nan 0.000 0.217 200 P C 2.043 179.268 177.300 -0.124 0.000 1.150 200 P CA 1.811 64.861 63.100 -0.084 0.000 0.832 200 P CB -0.282 31.392 31.700 -0.042 0.000 0.787 201 c N -0.407 118.061 118.600 -0.219 0.000 2.432 201 c HA -0.086 4.483 4.570 -0.001 0.000 0.277 201 c C 2.750 176.739 174.090 -0.170 0.000 1.249 201 c CA 0.842 57.042 56.329 -0.215 0.000 1.725 201 c CB -1.783 40.402 42.510 -0.542 0.000 2.028 201 c HN 0.073 nan 8.230 nan 0.000 0.477 202 M N 1.439 120.889 119.600 -0.250 0.000 2.117 202 M HA -0.092 4.387 4.480 -0.001 0.000 0.262 202 M C 1.849 178.152 176.300 0.004 0.000 1.065 202 M CA 1.574 56.710 55.300 -0.274 0.000 1.114 202 M CB -1.646 30.702 32.600 -0.419 0.000 1.361 202 M HN 0.520 nan 8.290 nan 0.000 0.408 203 N N 0.135 118.875 118.700 0.066 0.000 2.309 203 N HA -0.142 4.597 4.740 -0.001 0.000 0.182 203 N C 1.707 177.257 175.510 0.068 0.000 1.018 203 N CA 0.992 54.134 53.050 0.153 0.000 0.876 203 N CB -0.110 38.419 38.487 0.070 0.000 0.972 203 N HN 0.477 nan 8.380 nan 0.000 0.434 204 K N -0.551 119.807 120.400 -0.069 0.000 2.202 204 K HA 0.017 4.336 4.320 -0.001 0.000 0.201 204 K C 1.068 177.486 176.600 -0.304 0.000 1.051 204 K CA 0.652 56.800 56.287 -0.232 0.000 0.977 204 K CB 0.305 32.558 32.500 -0.413 0.000 0.792 204 K HN 0.166 nan 8.250 nan 0.000 0.469 205 H N -1.675 117.414 119.070 0.033 0.000 2.657 205 H HA 0.208 4.763 4.556 -0.001 0.000 0.262 205 H C 1.107 176.451 175.328 0.026 0.000 0.965 205 H CA 0.930 56.993 56.048 0.026 0.000 1.184 205 H CB 1.244 30.996 29.762 -0.017 0.000 1.443 205 H HN 0.418 nan 8.280 nan 0.000 0.462 206 G N 1.464 110.271 108.800 0.012 0.000 2.148 206 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 206 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 206 G C 0.143 174.855 174.900 -0.313 0.000 0.981 206 G CA 0.543 45.409 45.100 -0.390 0.000 0.670 206 G HN 0.365 nan 8.290 nan 0.000 0.528 207 I N 0.081 120.589 120.570 -0.104 0.000 2.563 207 I HA 0.384 4.553 4.170 -0.001 0.000 0.285 207 I C -0.300 175.803 176.117 -0.023 0.000 1.123 207 I CA -0.852 60.432 61.300 -0.028 0.000 1.059 207 I CB 1.858 39.843 38.000 -0.024 0.000 1.229 207 I HN 0.090 nan 8.210 nan 0.000 0.442 208 c N 5.484 124.089 118.600 0.008 0.000 2.547 208 c HA 0.717 5.286 4.570 -0.001 0.000 0.313 208 c C 0.015 174.196 174.090 0.153 0.000 1.191 208 c CA -0.786 55.559 56.329 0.028 0.000 1.474 208 c CB 1.900 44.313 42.510 -0.161 0.000 2.081 208 c HN 0.433 nan 8.230 nan 0.000 0.476 209 V N 3.076 123.117 119.914 0.212 0.000 2.495 209 V HA 0.641 4.760 4.120 -0.001 0.000 0.298 209 V C -0.476 175.764 176.094 0.244 0.000 1.031 209 V CA -0.401 62.008 62.300 0.182 0.000 0.871 209 V CB 1.821 33.705 31.823 0.100 0.000 0.988 209 V HN 0.689 nan 8.190 nan 0.000 0.432 210 V N 3.897 123.911 119.914 0.167 0.000 2.409 210 V HA 0.422 4.541 4.120 -0.001 0.000 0.290 210 V C -0.533 175.621 176.094 0.101 0.000 1.017 210 V CA -0.691 61.692 62.300 0.139 0.000 0.841 210 V CB 1.581 33.498 31.823 0.157 0.000 1.003 210 V HN 0.822 nan 8.190 nan 0.000 0.426 211 D N 3.283 123.728 120.400 0.074 0.000 2.253 211 D HA 0.267 4.907 4.640 -0.001 0.000 0.249 211 D C -0.050 176.317 176.300 0.110 0.000 1.049 211 D CA 0.044 54.089 54.000 0.076 0.000 0.929 211 D CB 1.350 42.176 40.800 0.044 0.000 1.176 211 D HN 0.643 nan 8.370 nan 0.000 0.437 212 D N 1.027 121.494 120.400 0.112 0.000 2.699 212 D HA -0.242 4.397 4.640 -0.001 0.000 0.239 212 D C 0.814 177.220 176.300 0.176 0.000 1.136 212 D CA 0.258 54.328 54.000 0.116 0.000 0.668 212 D CB -1.307 39.547 40.800 0.090 0.000 1.060 212 D HN 0.351 nan 8.370 nan 0.000 0.429 213 F N 0.429 120.416 119.950 0.061 0.000 2.075 213 F HA -0.075 4.451 4.527 -0.002 0.000 0.297 213 F C 1.852 177.668 175.800 0.028 0.000 1.113 213 F CA 1.556 59.597 58.000 0.068 0.000 1.218 213 F CB -0.108 38.962 39.000 0.117 0.000 0.984 213 F HN 0.209 nan 8.300 nan 0.000 0.472 214 L N -1.014 120.101 121.223 -0.180 0.000 2.609 214 L HA 0.391 4.730 4.340 -0.001 0.000 0.230 214 L C 0.765 177.566 176.870 -0.115 0.000 1.087 214 L CA 0.258 54.905 54.840 -0.321 0.000 0.874 214 L CB -0.301 41.556 42.059 -0.336 0.000 1.114 214 L HN 0.294 nan 8.230 nan 0.000 0.488 215 G N -0.116 108.675 108.800 -0.015 0.000 2.663 215 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.686 215 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.686 215 G C 0.403 175.379 174.900 0.127 0.000 1.246 215 G CA -0.138 44.991 45.100 0.047 0.000 0.795 215 G HN 0.036 nan 8.290 nan 0.000 0.627 216 K N -0.200 120.322 120.400 0.204 0.000 2.020 216 K HA -0.057 4.262 4.320 -0.001 0.000 0.212 216 K C 2.563 179.318 176.600 0.258 0.000 1.050 216 K CA 3.037 59.520 56.287 0.326 0.000 0.929 216 K CB -1.251 31.371 32.500 0.203 0.000 0.714 216 K HN 1.735 nan 8.250 nan 0.000 0.443 217 E N 0.225 120.508 120.200 0.138 0.000 2.038 217 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 217 E C 2.438 179.099 176.600 0.102 0.000 1.000 217 E CA 2.288 58.747 56.400 0.098 0.000 0.803 217 E CB -1.063 28.668 29.700 0.053 0.000 0.750 217 E HN 0.785 nan 8.360 nan 0.000 0.448 218 T N -0.661 113.937 114.554 0.073 0.000 2.777 218 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 218 T C 1.965 176.722 174.700 0.095 0.000 1.040 218 T CA 1.224 63.348 62.100 0.039 0.000 1.141 218 T CB -0.848 67.997 68.868 -0.037 0.000 0.868 218 T HN 0.517 nan 8.240 nan 0.000 0.444 219 G N 0.937 109.829 108.800 0.153 0.000 2.422 219 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 219 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 219 G C 1.624 176.775 174.900 0.418 0.000 1.146 219 G CA 0.477 45.691 45.100 0.190 0.000 0.769 219 G HN 0.314 nan 8.290 nan 0.000 0.547 220 Q N 0.090 120.158 119.800 0.448 0.000 2.079 220 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 220 Q C 2.771 178.870 176.000 0.165 0.000 0.974 220 Q CA 1.308 57.282 55.803 0.284 0.000 0.840 220 Q CB -0.272 28.558 28.738 0.152 0.000 0.898 220 Q HN 0.647 nan 8.270 nan 0.000 0.430 221 Q N -0.187 119.688 119.800 0.125 0.000 2.124 221 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 221 Q C 2.184 178.224 176.000 0.068 0.000 0.977 221 Q CA 1.044 56.891 55.803 0.073 0.000 0.850 221 Q CB -0.072 28.694 28.738 0.048 0.000 0.901 221 Q HN 0.390 nan 8.270 nan 0.000 0.429 222 I N 0.233 120.859 120.570 0.092 0.000 2.252 222 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 222 I C 2.346 178.505 176.117 0.069 0.000 1.102 222 I CA 1.092 62.441 61.300 0.081 0.000 1.385 222 I CB -0.634 37.445 38.000 0.132 0.000 1.064 222 I HN 0.274 nan 8.210 nan 0.000 0.414 223 G N 0.513 109.380 108.800 0.113 0.000 2.442 223 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 223 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 223 G C 1.296 176.182 174.900 -0.024 0.000 1.141 223 G CA 0.915 46.044 45.100 0.049 0.000 0.763 223 G HN 0.305 nan 8.290 nan 0.000 0.554 224 D N 0.663 121.075 120.400 0.020 0.000 2.117 224 D HA -0.056 4.583 4.640 -0.001 0.000 0.198 224 D C 2.458 178.759 176.300 0.002 0.000 0.982 224 D CA 0.883 54.889 54.000 0.011 0.000 0.828 224 D CB -0.134 40.682 40.800 0.027 0.000 0.967 224 D HN 0.484 nan 8.370 nan 0.000 0.464 225 E N 0.511 120.715 120.200 0.005 0.000 2.072 225 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 225 E C 2.374 178.976 176.600 0.003 0.000 0.985 225 E CA 0.560 56.964 56.400 0.008 0.000 0.801 225 E CB 0.086 29.791 29.700 0.008 0.000 0.750 225 E HN 0.079 nan 8.360 nan 0.000 0.452 226 V N 1.339 121.230 119.914 -0.040 0.000 2.343 226 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 226 V C 2.317 178.368 176.094 -0.071 0.000 1.051 226 V CA 1.719 63.981 62.300 -0.063 0.000 1.036 226 V CB -0.476 31.212 31.823 -0.225 0.000 0.654 226 V HN 0.175 nan 8.190 nan 0.000 0.451 227 R N -0.259 120.134 120.500 -0.177 0.000 2.120 227 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 227 R C 2.403 178.775 176.300 0.121 0.000 1.123 227 R CA 1.362 57.432 56.100 -0.050 0.000 0.975 227 R CB -0.474 29.801 30.300 -0.042 0.000 0.866 227 R HN 0.555 nan 8.270 nan 0.000 0.446 228 A N 1.041 123.910 122.820 0.081 0.000 1.902 228 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 228 A C 2.122 179.785 177.584 0.132 0.000 1.181 228 A CA 1.037 53.129 52.037 0.091 0.000 0.623 228 A CB -0.513 18.520 19.000 0.054 0.000 0.818 228 A HN 0.196 nan 8.150 nan 0.000 0.443 229 L N -1.243 120.074 121.223 0.157 0.000 2.043 229 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 229 L C 2.765 179.848 176.870 0.355 0.000 1.075 229 L CA 1.893 56.842 54.840 0.181 0.000 0.752 229 L CB -0.671 41.453 42.059 0.108 0.000 0.891 229 L HN 0.644 nan 8.230 nan 0.000 0.432 230 H N 0.147 119.472 119.070 0.425 0.000 2.299 230 H HA -0.177 4.378 4.556 -0.001 0.000 0.302 230 H C 1.567 177.017 175.328 0.203 0.000 1.078 230 H CA 1.897 58.177 56.048 0.387 0.000 1.323 230 H CB 0.182 30.079 29.762 0.224 0.000 1.381 230 H HN 0.308 nan 8.280 nan 0.000 0.498 231 D N -0.026 120.461 120.400 0.146 0.000 2.263 231 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 231 D C 1.731 178.037 176.300 0.011 0.000 0.971 231 D CA 1.542 55.568 54.000 0.044 0.000 0.867 231 D CB -0.289 40.573 40.800 0.104 0.000 0.929 231 D HN 0.562 nan 8.370 nan 0.000 0.492 232 T N -3.602 110.977 114.554 0.042 0.000 3.145 232 T HA 0.380 4.730 4.350 -0.001 0.000 0.255 232 T C 1.419 176.133 174.700 0.023 0.000 1.039 232 T CA 0.200 62.318 62.100 0.030 0.000 0.928 232 T CB 0.337 69.230 68.868 0.040 0.000 1.029 232 T HN 0.142 nan 8.240 nan 0.000 0.554 233 G N 2.221 111.027 108.800 0.009 0.000 2.246 233 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.273 233 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.273 233 G C 0.778 175.716 174.900 0.064 0.000 1.055 233 G CA 0.196 45.307 45.100 0.019 0.000 0.851 233 G HN 0.446 nan 8.290 nan 0.000 0.500 234 K N -1.144 119.316 120.400 0.101 0.000 2.379 234 K HA 0.251 4.570 4.320 -0.001 0.000 0.194 234 K C 0.913 177.514 176.600 0.002 0.000 1.031 234 K CA 0.100 56.405 56.287 0.031 0.000 1.037 234 K CB 0.162 32.645 32.500 -0.030 0.000 0.824 234 K HN 0.461 nan 8.250 nan 0.000 0.516 235 F N 1.488 121.464 119.950 0.043 0.000 2.370 235 F HA 0.056 4.582 4.527 -0.001 0.000 0.319 235 F C 1.670 177.489 175.800 0.032 0.000 1.129 235 F CA -0.476 57.556 58.000 0.053 0.000 1.109 235 F CB 0.464 39.531 39.000 0.112 0.000 1.262 235 F HN -0.129 nan 8.300 nan 0.000 0.534 236 T N -2.318 112.381 114.554 0.242 0.000 2.754 236 T HA 0.107 4.456 4.350 -0.001 0.000 0.286 236 T C 0.526 175.303 174.700 0.129 0.000 0.997 236 T CA -0.699 61.485 62.100 0.141 0.000 0.982 236 T CB 0.598 69.530 68.868 0.108 0.000 1.027 236 T HN 0.448 nan 8.240 nan 0.000 0.529 237 D N 0.419 120.864 120.400 0.076 0.000 2.348 237 D HA 0.282 4.921 4.640 -0.001 0.000 0.216 237 D C 1.121 177.438 176.300 0.028 0.000 0.970 237 D CA 1.411 55.441 54.000 0.049 0.000 0.889 237 D CB -0.500 40.319 40.800 0.033 0.000 0.912 237 D HN 1.089 nan 8.370 nan 0.000 0.524 238 G N 0.604 109.420 108.800 0.026 0.000 2.640 238 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 238 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 238 G C -0.694 174.198 174.900 -0.014 0.000 1.229 238 G CA -0.875 44.218 45.100 -0.012 0.000 0.796 238 G HN 0.149 nan 8.290 nan 0.000 0.654 239 Q N -0.168 119.613 119.800 -0.033 0.000 2.300 239 Q HA 0.301 4.640 4.340 -0.001 0.000 0.280 239 Q C 0.499 176.477 176.000 -0.038 0.000 1.033 239 Q CA -0.580 55.203 55.803 -0.032 0.000 0.903 239 Q CB 0.557 29.262 28.738 -0.057 0.000 1.195 239 Q HN 0.935 nan 8.270 nan 0.000 0.386 240 L N 6.114 127.320 121.223 -0.028 0.000 2.565 240 L HA -0.003 4.336 4.340 -0.001 0.000 0.275 240 L C 0.098 176.944 176.870 -0.041 0.000 1.137 240 L CA 0.569 55.393 54.840 -0.026 0.000 0.915 240 L CB 0.670 42.719 42.059 -0.016 0.000 1.232 240 L HN 0.738 nan 8.230 nan 0.000 0.473 241 V N 2.680 122.570 119.914 -0.040 0.000 2.426 241 V HA 0.131 4.250 4.120 -0.001 0.000 0.242 241 V C 0.949 177.022 176.094 -0.034 0.000 1.036 241 V CA 1.024 63.296 62.300 -0.047 0.000 1.044 241 V CB 0.065 31.863 31.823 -0.042 0.000 0.688 241 V HN 0.794 nan 8.190 nan 0.000 0.462 242 S N -0.101 115.586 115.700 -0.022 0.000 2.707 242 S HA 0.380 4.849 4.470 -0.001 0.000 0.303 242 S C -0.661 173.932 174.600 -0.011 0.000 1.132 242 S CA -0.530 57.661 58.200 -0.015 0.000 1.046 242 S CB 1.264 64.457 63.200 -0.010 0.000 1.004 242 S HN 0.446 nan 8.310 nan 0.000 0.483 243 Q N 4.256 124.049 119.800 -0.010 0.000 2.569 243 Q HA 0.334 4.674 4.340 -0.001 0.000 0.226 243 Q C -0.645 175.352 176.000 -0.005 0.000 1.136 243 Q CA -0.665 55.134 55.803 -0.007 0.000 0.947 243 Q CB 0.160 28.894 28.738 -0.007 0.000 1.218 243 Q HN 0.440 nan 8.270 nan 0.000 0.547 244 K N 0.137 120.535 120.400 -0.003 0.000 2.187 244 K HA 0.022 4.342 4.320 -0.001 0.000 0.247 244 K C 1.347 177.946 176.600 -0.001 0.000 1.019 244 K CA 0.518 56.804 56.287 -0.001 0.000 0.893 244 K CB 0.484 32.984 32.500 0.000 0.000 1.025 244 K HN 0.613 nan 8.250 nan 0.000 0.500 245 S N -0.798 114.902 115.700 -0.000 0.000 2.400 245 S HA -0.201 4.268 4.470 -0.001 0.000 0.232 245 S C 0.514 175.114 174.600 0.001 0.000 1.025 245 S CA 1.252 59.452 58.200 0.000 0.000 0.993 245 S CB -0.305 62.895 63.200 0.000 0.000 0.808 245 S HN 0.681 nan 8.310 nan 0.000 0.478 246 D N -0.078 120.322 120.400 0.001 0.000 2.177 246 D HA 0.524 5.163 4.640 -0.001 0.000 0.247 246 D C 0.439 176.740 176.300 0.002 0.000 1.063 246 D CA -0.305 53.696 54.000 0.002 0.000 0.867 246 D CB 1.761 42.562 40.800 0.002 0.000 1.168 246 D HN 0.024 nan 8.370 nan 0.000 0.445 247 S N 0.902 116.603 115.700 0.002 0.000 2.470 247 S HA -0.052 4.417 4.470 -0.001 0.000 0.225 247 S C 1.790 176.392 174.600 0.003 0.000 1.006 247 S CA 0.070 58.271 58.200 0.002 0.000 0.934 247 S CB 0.145 63.347 63.200 0.003 0.000 0.778 247 S HN 0.478 nan 8.310 nan 0.000 0.517 248 S N 1.552 117.254 115.700 0.004 0.000 2.447 248 S HA -0.021 4.448 4.470 -0.001 0.000 0.233 248 S C 2.011 176.614 174.600 0.005 0.000 1.006 248 S CA 1.344 59.547 58.200 0.004 0.000 0.957 248 S CB -0.228 62.975 63.200 0.005 0.000 0.773 248 S HN 0.721 nan 8.310 nan 0.000 0.507 249 K N 1.224 121.627 120.400 0.004 0.000 2.387 249 K HA 0.195 4.514 4.320 -0.001 0.000 0.198 249 K C -0.056 176.546 176.600 0.003 0.000 1.022 249 K CA 0.023 56.313 56.287 0.004 0.000 1.128 249 K CB -0.265 32.238 32.500 0.004 0.000 0.853 249 K HN 0.211 nan 8.250 nan 0.000 0.523 250 D N 0.661 121.062 120.400 0.002 0.000 2.419 250 D HA 0.102 4.741 4.640 -0.001 0.000 0.236 250 D C -0.057 176.243 176.300 -0.001 0.000 1.165 250 D CA 0.107 54.106 54.000 -0.000 0.000 0.882 250 D CB 0.751 41.551 40.800 -0.001 0.000 1.201 250 D HN 0.172 nan 8.370 nan 0.000 0.443 251 I N 2.310 122.877 120.570 -0.004 0.000 2.389 251 I HA 0.279 4.448 4.170 -0.001 0.000 0.288 251 I C 0.552 176.662 176.117 -0.013 0.000 0.999 251 I CA -0.418 60.878 61.300 -0.006 0.000 1.129 251 I CB 1.105 39.102 38.000 -0.005 0.000 1.288 251 I HN 0.083 nan 8.210 nan 0.000 0.444 252 R N 2.813 123.305 120.500 -0.013 0.000 2.732 252 R HA 0.732 5.071 4.340 -0.001 0.000 0.278 252 R C 0.485 176.766 176.300 -0.031 0.000 0.976 252 R CA -0.578 55.509 56.100 -0.021 0.000 0.963 252 R CB 2.493 32.785 30.300 -0.014 0.000 1.150 252 R HN 0.797 nan 8.270 nan 0.000 0.478 253 G N 0.302 109.074 108.800 -0.047 0.000 3.410 253 G HA2 0.024 3.983 3.960 -0.001 0.000 0.189 253 G HA3 0.024 3.983 3.960 -0.001 0.000 0.189 253 G C -0.679 174.131 174.900 -0.150 0.000 1.404 253 G CA -0.440 44.623 45.100 -0.062 0.000 0.898 253 G HN 0.750 nan 8.290 nan 0.000 0.650 254 D N 0.942 121.165 120.400 -0.295 0.000 2.525 254 D HA 0.045 4.684 4.640 -0.001 0.000 0.235 254 D C -0.471 175.674 176.300 -0.259 0.000 1.137 254 D CA 0.646 54.300 54.000 -0.577 0.000 0.868 254 D CB 0.942 41.175 40.800 -0.945 0.000 1.180 254 D HN 0.153 nan 8.370 nan 0.000 0.465 255 K N 1.977 122.248 120.400 -0.214 0.000 2.156 255 K HA 0.608 4.927 4.320 -0.001 0.000 0.254 255 K C 0.119 176.853 176.600 0.225 0.000 0.950 255 K CA -0.880 55.418 56.287 0.019 0.000 0.849 255 K CB 1.904 34.404 32.500 0.000 0.000 1.100 255 K HN 0.565 nan 8.250 nan 0.000 0.434 256 I N -2.423 118.315 120.570 0.280 0.000 3.174 256 I HA 0.671 4.840 4.170 -0.001 0.000 0.313 256 I C -0.844 175.203 176.117 -0.117 0.000 1.155 256 I CA -0.736 60.636 61.300 0.119 0.000 0.977 256 I CB 2.618 40.541 38.000 -0.127 0.000 1.248 256 I HN 0.497 nan 8.210 nan 0.000 0.453 257 T N 1.617 115.919 114.554 -0.420 0.000 3.159 257 T HA 0.411 4.761 4.350 -0.001 0.000 0.343 257 T C -2.395 172.067 174.700 -0.398 0.000 1.364 257 T CA -0.264 61.581 62.100 -0.426 0.000 1.102 257 T CB 0.688 69.130 68.868 -0.711 0.000 1.263 257 T HN 0.614 nan 8.240 nan 0.000 0.477 258 W N 5.180 126.421 121.300 -0.098 0.000 2.351 258 W HA 0.678 5.338 4.660 -0.001 0.000 0.311 258 W C -0.053 176.425 176.519 -0.068 0.000 1.168 258 W CA -0.886 56.428 57.345 -0.052 0.000 1.200 258 W CB 0.871 30.324 29.460 -0.013 0.000 1.221 258 W HN 0.371 nan 8.180 nan 0.000 0.519 259 I N 3.430 124.093 120.570 0.156 0.000 2.436 259 I HA 0.063 4.232 4.170 -0.001 0.000 0.289 259 I C 1.044 177.216 176.117 0.092 0.000 1.010 259 I CA -0.909 60.434 61.300 0.072 0.000 1.098 259 I CB 1.767 39.764 38.000 -0.005 0.000 1.266 259 I HN 0.594 nan 8.210 nan 0.000 0.434 260 E N 4.311 124.550 120.200 0.066 0.000 2.158 260 E HA -0.013 4.337 4.350 -0.001 0.000 0.191 260 E C 1.363 177.981 176.600 0.030 0.000 0.982 260 E CA 1.174 57.604 56.400 0.050 0.000 0.823 260 E CB 0.540 30.260 29.700 0.034 0.000 0.766 260 E HN 0.988 nan 8.360 nan 0.000 0.468 261 G N 1.036 109.847 108.800 0.018 0.000 2.184 261 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.206 261 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.206 261 G C 1.057 175.959 174.900 0.003 0.000 0.995 261 G CA 0.422 45.525 45.100 0.005 0.000 0.651 261 G HN 0.310 nan 8.290 nan 0.000 0.511 262 K N 0.064 120.467 120.400 0.006 0.000 2.402 262 K HA 0.245 4.565 4.320 -0.001 0.000 0.203 262 K C 0.313 176.915 176.600 0.004 0.000 1.077 262 K CA -0.129 56.161 56.287 0.004 0.000 1.051 262 K CB 0.713 33.216 32.500 0.006 0.000 0.907 262 K HN 0.418 nan 8.250 nan 0.000 0.554 263 E N 2.124 122.327 120.200 0.005 0.000 2.398 263 E HA 0.042 4.391 4.350 -0.001 0.000 0.263 263 E C -2.576 174.026 176.600 0.002 0.000 1.046 263 E CA -1.720 54.683 56.400 0.004 0.000 0.908 263 E CB -0.030 29.673 29.700 0.004 0.000 0.963 263 E HN -0.111 nan 8.360 nan 0.000 0.431 264 P HA 0.073 nan 4.420 nan 0.000 0.266 264 P C 0.504 177.807 177.300 0.004 0.000 1.215 264 P CA 0.902 64.004 63.100 0.004 0.000 0.763 264 P CB 0.672 32.375 31.700 0.005 0.000 0.806 265 G N 2.034 110.836 108.800 0.004 0.000 2.195 265 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.224 265 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.224 265 G C 0.423 175.325 174.900 0.003 0.000 0.990 265 G CA 0.049 45.153 45.100 0.006 0.000 0.639 265 G HN 0.571 nan 8.290 nan 0.000 0.514 266 C N 1.109 120.408 119.300 -0.001 0.000 2.994 266 C HA 0.441 4.900 4.460 -0.001 0.000 0.250 266 C C 1.630 176.615 174.990 -0.008 0.000 1.814 266 C CA -0.073 58.942 59.018 -0.005 0.000 1.730 266 C CB -0.413 27.321 27.740 -0.010 0.000 3.258 266 C HN 0.589 nan 8.230 nan 0.000 0.472 267 E N 1.212 121.409 120.200 -0.006 0.000 2.208 267 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 267 E C 1.565 178.155 176.600 -0.017 0.000 0.988 267 E CA 1.306 57.700 56.400 -0.009 0.000 0.828 267 E CB -0.027 29.669 29.700 -0.006 0.000 0.763 267 E HN 0.613 nan 8.360 nan 0.000 0.478 268 T N 1.489 116.033 114.554 -0.016 0.000 2.904 268 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 268 T C 2.015 176.688 174.700 -0.044 0.000 1.059 268 T CA 0.541 62.624 62.100 -0.027 0.000 1.137 268 T CB -0.039 68.821 68.868 -0.013 0.000 0.879 268 T HN 0.105 nan 8.240 nan 0.000 0.467 269 I N 1.462 122.013 120.570 -0.033 0.000 2.252 269 I HA -0.070 4.099 4.170 -0.001 0.000 0.245 269 I C 2.935 179.024 176.117 -0.047 0.000 1.102 269 I CA 1.233 62.507 61.300 -0.043 0.000 1.385 269 I CB -0.709 37.275 38.000 -0.026 0.000 1.064 269 I HN 0.311 nan 8.210 nan 0.000 0.414 270 G N 0.841 109.623 108.800 -0.030 0.000 2.450 270 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 270 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 270 G C 1.758 176.641 174.900 -0.029 0.000 1.130 270 G CA 0.418 45.505 45.100 -0.021 0.000 0.760 270 G HN 0.330 nan 8.290 nan 0.000 0.557 271 L N -0.215 120.982 121.223 -0.043 0.000 2.109 271 L HA 0.079 4.418 4.340 -0.001 0.000 0.207 271 L C 2.617 179.438 176.870 -0.080 0.000 1.086 271 L CA 0.930 55.736 54.840 -0.056 0.000 0.760 271 L CB -0.140 41.880 42.059 -0.065 0.000 0.910 271 L HN 0.282 nan 8.230 nan 0.000 0.437 272 L N -0.101 121.054 121.223 -0.113 0.000 2.046 272 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 272 L C 2.323 179.158 176.870 -0.059 0.000 1.077 272 L CA 1.960 56.704 54.840 -0.161 0.000 0.747 272 L CB -0.444 41.453 42.059 -0.271 0.000 0.896 272 L HN 0.245 nan 8.230 nan 0.000 0.432 273 M N -0.963 118.609 119.600 -0.045 0.000 2.159 273 M HA -0.188 4.291 4.480 -0.001 0.000 0.263 273 M C 2.238 178.565 176.300 0.046 0.000 1.063 273 M CA 1.886 57.184 55.300 -0.002 0.000 1.110 273 M CB -0.458 32.135 32.600 -0.011 0.000 1.374 273 M HN 0.282 nan 8.290 nan 0.000 0.411 274 S N 0.081 115.796 115.700 0.024 0.000 2.368 274 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 274 S C 2.066 176.700 174.600 0.057 0.000 1.029 274 S CA 1.513 59.733 58.200 0.035 0.000 0.988 274 S CB -0.217 62.988 63.200 0.008 0.000 0.838 274 S HN 0.421 nan 8.310 nan 0.000 0.462 275 S N 1.623 117.356 115.700 0.056 0.000 2.382 275 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 275 S C 1.882 176.649 174.600 0.278 0.000 1.027 275 S CA 1.106 59.379 58.200 0.122 0.000 0.991 275 S CB -0.318 62.881 63.200 -0.002 0.000 0.823 275 S HN 0.421 nan 8.310 nan 0.000 0.469 276 M N 1.212 120.957 119.600 0.241 0.000 2.099 276 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 276 M C 1.691 178.103 176.300 0.187 0.000 1.067 276 M CA 1.294 56.727 55.300 0.222 0.000 1.124 276 M CB -0.538 32.169 32.600 0.178 0.000 1.353 276 M HN 0.134 nan 8.290 nan 0.000 0.410 277 D N 0.669 121.181 120.400 0.186 0.000 2.084 277 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 277 D C 1.585 177.877 176.300 -0.013 0.000 0.990 277 D CA 1.315 55.392 54.000 0.130 0.000 0.826 277 D CB -0.591 40.294 40.800 0.142 0.000 0.971 277 D HN 0.287 nan 8.370 nan 0.000 0.453 278 D N 0.151 120.544 120.400 -0.012 0.000 2.149 278 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 278 D C 2.142 178.324 176.300 -0.197 0.000 0.990 278 D CA 0.325 54.247 54.000 -0.130 0.000 0.839 278 D CB -0.276 40.514 40.800 -0.018 0.000 0.948 278 D HN 0.128 nan 8.370 nan 0.000 0.460 279 L N 0.630 121.858 121.223 0.008 0.000 2.056 279 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 279 L C 2.085 178.896 176.870 -0.099 0.000 1.078 279 L CA 1.100 55.975 54.840 0.057 0.000 0.749 279 L CB -0.312 41.840 42.059 0.155 0.000 0.901 279 L HN -0.034 nan 8.230 nan 0.000 0.433 280 I N -0.523 119.932 120.570 -0.192 0.000 2.226 280 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 280 I C 2.627 178.613 176.117 -0.218 0.000 1.100 280 I CA 1.212 62.321 61.300 -0.319 0.000 1.374 280 I CB -1.004 36.620 38.000 -0.627 0.000 1.057 280 I HN 0.325 nan 8.210 nan 0.000 0.413 281 R N -0.196 120.172 120.500 -0.219 0.000 2.091 281 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 281 R C 2.064 178.275 176.300 -0.149 0.000 1.136 281 R CA 1.116 57.097 56.100 -0.199 0.000 0.959 281 R CB -0.367 29.771 30.300 -0.269 0.000 0.856 281 R HN 0.468 nan 8.270 nan 0.000 0.437 282 H N -1.306 117.740 119.070 -0.040 0.000 2.559 282 H HA 0.019 4.574 4.556 -0.001 0.000 0.273 282 H C 1.493 176.790 175.328 -0.053 0.000 1.000 282 H CA 0.443 56.471 56.048 -0.034 0.000 1.195 282 H CB 0.056 29.805 29.762 -0.023 0.000 1.368 282 H HN 0.277 nan 8.280 nan 0.000 0.592 283 C N -0.005 119.298 119.300 0.005 0.000 2.865 283 C HA 0.122 4.581 4.460 -0.001 0.000 0.280 283 C C 1.107 176.086 174.990 -0.018 0.000 1.255 283 C CA -0.832 58.162 59.018 -0.040 0.000 1.705 283 C CB -0.277 27.380 27.740 -0.138 0.000 2.080 283 C HN 0.400 nan 8.230 nan 0.000 0.591 284 N N 1.187 119.878 118.700 -0.015 0.000 2.292 284 N HA 0.176 4.915 4.740 -0.001 0.000 0.258 284 N C 1.255 176.781 175.510 0.027 0.000 1.261 284 N CA 1.804 54.861 53.050 0.012 0.000 0.845 284 N CB 0.349 38.842 38.487 0.010 0.000 1.064 284 N HN 0.694 nan 8.380 nan 0.000 0.471 285 G N 2.299 111.124 108.800 0.043 0.000 2.199 285 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 285 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 285 G C 0.880 175.796 174.900 0.027 0.000 0.982 285 G CA 0.557 45.677 45.100 0.033 0.000 0.632 285 G HN 0.617 nan 8.290 nan 0.000 0.529 286 K N -0.689 119.730 120.400 0.032 0.000 2.425 286 K HA 0.386 4.705 4.320 -0.001 0.000 0.201 286 K C 0.797 177.431 176.600 0.057 0.000 1.128 286 K CA -0.228 56.074 56.287 0.025 0.000 1.000 286 K CB 0.644 33.147 32.500 0.006 0.000 0.961 286 K HN 0.315 nan 8.250 nan 0.000 0.555 287 L N 2.270 123.557 121.223 0.107 0.000 2.375 287 L HA 0.180 4.519 4.340 -0.001 0.000 0.276 287 L C 0.838 177.887 176.870 0.297 0.000 1.162 287 L CA -0.161 54.832 54.840 0.255 0.000 0.991 287 L CB -0.249 41.977 42.059 0.280 0.000 1.315 287 L HN 0.362 nan 8.230 nan 0.000 0.431 288 G N 2.601 111.497 108.800 0.160 0.000 2.547 288 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.271 288 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.271 288 G C 0.547 175.346 174.900 -0.168 0.000 1.209 288 G CA 0.240 45.268 45.100 -0.120 0.000 0.959 288 G HN 0.702 nan 8.290 nan 0.000 0.563 289 S N -0.859 114.621 115.700 -0.367 0.000 2.554 289 S HA 0.479 4.948 4.470 -0.001 0.000 0.226 289 S C 0.509 175.025 174.600 -0.140 0.000 0.980 289 S CA 0.109 58.179 58.200 -0.217 0.000 0.939 289 S CB 0.177 63.243 63.200 -0.224 0.000 0.832 289 S HN 0.670 nan 8.310 nan 0.000 0.486 290 Y N 2.426 122.713 120.300 -0.022 0.000 2.457 290 Y HA 0.448 4.997 4.550 -0.002 0.000 0.341 290 Y C 0.897 176.814 175.900 0.029 0.000 1.240 290 Y CA -0.540 57.564 58.100 0.007 0.000 1.437 290 Y CB 0.483 38.963 38.460 0.033 0.000 1.328 290 Y HN -0.004 nan 8.280 nan 0.000 0.588 291 K N 3.729 124.267 120.400 0.230 0.000 2.626 291 K HA 0.338 4.657 4.320 -0.001 0.000 0.223 291 K C -0.984 175.698 176.600 0.138 0.000 0.992 291 K CA -0.249 56.121 56.287 0.139 0.000 1.024 291 K CB 1.069 33.627 32.500 0.096 0.000 1.225 291 K HN 0.623 nan 8.250 nan 0.000 0.498 292 I N 2.642 123.289 120.570 0.129 0.000 2.517 292 I HA -0.045 4.124 4.170 -0.001 0.000 0.285 292 I C 1.252 177.452 176.117 0.138 0.000 1.106 292 I CA 0.432 61.818 61.300 0.144 0.000 1.402 292 I CB 0.159 38.227 38.000 0.112 0.000 1.399 292 I HN 0.582 nan 8.210 nan 0.000 0.535 293 N N 3.963 122.764 118.700 0.167 0.000 2.160 293 N HA 0.377 5.116 4.740 -0.001 0.000 0.226 293 N C 0.172 175.778 175.510 0.159 0.000 1.256 293 N CA -0.445 52.683 53.050 0.130 0.000 0.890 293 N CB 1.021 39.558 38.487 0.083 0.000 1.116 293 N HN 0.697 nan 8.380 nan 0.000 0.517 294 G N 0.581 109.538 108.800 0.262 0.000 2.441 294 G HA2 0.479 4.438 3.960 -0.001 0.000 0.294 294 G HA3 0.479 4.438 3.960 -0.001 0.000 0.294 294 G C -2.004 173.147 174.900 0.418 0.000 1.393 294 G CA -1.102 44.175 45.100 0.295 0.000 0.796 294 G HN 0.396 nan 8.290 nan 0.000 0.494 295 R N -1.873 118.821 120.500 0.325 0.000 2.752 295 R HA 0.814 5.153 4.340 -0.001 0.000 0.271 295 R C 0.000 176.413 176.300 0.188 0.000 1.026 295 R CA -0.329 55.804 56.100 0.055 0.000 0.901 295 R CB 0.944 30.991 30.300 -0.422 0.000 1.243 295 R HN 0.896 nan 8.270 nan 0.000 0.463 296 T N -1.281 113.300 114.554 0.044 0.000 2.810 296 T HA 0.372 4.721 4.350 -0.001 0.000 0.277 296 T C 0.152 174.928 174.700 0.127 0.000 0.973 296 T CA -0.833 61.372 62.100 0.175 0.000 0.949 296 T CB 0.818 69.843 68.868 0.262 0.000 1.075 296 T HN 0.506 nan 8.240 nan 0.000 0.537 297 K N -0.098 120.411 120.400 0.183 0.000 2.118 297 K HA 0.557 4.876 4.320 -0.001 0.000 0.240 297 K C 0.167 176.957 176.600 0.316 0.000 1.035 297 K CA -0.706 55.706 56.287 0.209 0.000 0.899 297 K CB 0.367 32.998 32.500 0.218 0.000 1.085 297 K HN 0.799 nan 8.250 nan 0.000 0.498 298 A N 1.538 124.479 122.820 0.201 0.000 2.366 298 A HA 0.252 4.571 4.320 -0.001 0.000 0.272 298 A C -0.368 177.221 177.584 0.009 0.000 1.135 298 A CA -0.260 51.816 52.037 0.065 0.000 0.804 298 A CB 0.061 19.049 19.000 -0.021 0.000 1.064 298 A HN 0.719 nan 8.150 nan 0.000 0.499 299 M N 4.676 124.135 119.600 -0.234 0.000 2.066 299 M HA 0.423 4.902 4.480 -0.001 0.000 0.340 299 M C -1.462 174.614 176.300 -0.373 0.000 1.053 299 M CA -0.442 54.485 55.300 -0.622 0.000 0.983 299 M CB 0.578 32.648 32.600 -0.885 0.000 1.520 299 M HN 0.385 nan 8.290 nan 0.000 0.428 300 V N 5.086 124.825 119.914 -0.292 0.000 2.461 300 V HA 0.717 4.836 4.120 -0.001 0.000 0.275 300 V C 0.373 176.510 176.094 0.072 0.000 1.047 300 V CA -0.325 61.928 62.300 -0.078 0.000 0.955 300 V CB 0.600 32.390 31.823 -0.054 0.000 0.988 300 V HN 0.963 nan 8.190 nan 0.000 0.471 304 P HA -0.066 nan 4.420 nan 0.000 0.223 304 P C 0.996 178.261 177.300 -0.057 0.000 1.144 304 P CA 2.162 65.186 63.100 -0.128 0.000 0.783 304 P CB 0.356 32.006 31.700 -0.083 0.000 0.771 305 G N 1.315 110.109 108.800 -0.010 0.000 2.171 305 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.238 305 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.238 305 G C 0.229 175.121 174.900 -0.014 0.000 1.039 305 G CA 0.179 45.280 45.100 0.001 0.000 0.759 305 G HN 0.557 nan 8.290 nan 0.000 0.501 306 N N 0.043 118.719 118.700 -0.039 0.000 2.321 306 N HA 0.429 5.168 4.740 -0.001 0.000 0.242 306 N C 1.468 176.936 175.510 -0.071 0.000 1.141 306 N CA 0.161 53.203 53.050 -0.014 0.000 0.864 306 N CB 0.178 38.664 38.487 -0.002 0.000 1.100 306 N HN 1.563 nan 8.380 nan 0.000 0.510 307 G N -0.155 108.466 108.800 -0.298 0.000 2.176 307 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.253 307 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.253 307 G C 0.142 174.884 174.900 -0.263 0.000 0.979 307 G CA 0.554 45.355 45.100 -0.498 0.000 0.641 307 G HN 0.772 nan 8.290 nan 0.000 0.530 308 T N -1.224 113.249 114.554 -0.135 0.000 2.913 308 T HA 0.762 5.111 4.350 -0.001 0.000 0.287 308 T C 0.833 175.555 174.700 0.036 0.000 1.008 308 T CA 0.514 62.599 62.100 -0.025 0.000 1.067 308 T CB 2.491 71.375 68.868 0.026 0.000 0.996 308 T HN 1.426 nan 8.240 nan 0.000 0.513 309 G N 0.004 108.847 108.800 0.072 0.000 3.195 309 G HA2 0.556 4.515 3.960 -0.001 0.000 0.217 309 G HA3 0.556 4.515 3.960 -0.001 0.000 0.217 309 G C -2.016 173.047 174.900 0.271 0.000 1.166 309 G CA -0.897 44.255 45.100 0.088 0.000 0.812 309 G HN 0.732 nan 8.290 nan 0.000 0.617 310 Y N 0.733 121.088 120.300 0.092 0.000 2.361 310 Y HA 0.451 5.000 4.550 -0.001 0.000 0.328 310 Y C 0.397 176.338 175.900 0.070 0.000 1.044 310 Y CA -1.109 57.058 58.100 0.113 0.000 1.085 310 Y CB 1.546 40.112 38.460 0.176 0.000 1.194 310 Y HN 0.609 nan 8.280 nan 0.000 0.438 311 V N 3.545 123.434 119.914 -0.042 0.000 3.209 311 V HA 0.168 4.287 4.120 -0.001 0.000 0.305 311 V C 0.490 176.738 176.094 0.256 0.000 1.127 311 V CA -0.634 61.698 62.300 0.052 0.000 1.235 311 V CB 0.383 32.169 31.823 -0.062 0.000 0.987 311 V HN 0.938 nan 8.190 nan 0.000 0.499 312 R N 3.940 124.545 120.500 0.175 0.000 2.538 312 R HA 0.211 4.550 4.340 -0.001 0.000 0.282 312 R C 0.009 176.442 176.300 0.223 0.000 1.009 312 R CA 0.531 56.734 56.100 0.172 0.000 1.063 312 R CB 0.002 30.317 30.300 0.024 0.000 0.945 312 R HN 1.216 nan 8.270 nan 0.000 0.414 313 H N 0.404 119.463 119.070 -0.018 0.000 2.967 313 H HA 0.348 4.903 4.556 -0.002 0.000 0.318 313 H C -1.836 173.456 175.328 -0.060 0.000 1.375 313 H CA -0.858 55.186 56.048 -0.006 0.000 1.132 313 H CB 0.949 30.770 29.762 0.097 0.000 1.848 313 H HN 0.292 nan 8.280 nan 0.000 0.524 314 V N 1.930 121.835 119.914 -0.015 0.000 2.448 314 V HA 0.095 4.214 4.120 -0.001 0.000 0.295 314 V C 0.398 176.614 176.094 0.204 0.000 1.025 314 V CA -0.430 61.904 62.300 0.057 0.000 0.859 314 V CB 1.530 33.427 31.823 0.123 0.000 0.988 314 V HN 0.777 nan 8.190 nan 0.000 0.431 315 D N 2.749 123.351 120.400 0.336 0.000 2.104 315 D HA -0.102 4.537 4.640 -0.001 0.000 0.194 315 D C 0.962 177.345 176.300 0.138 0.000 0.994 315 D CA 1.807 56.024 54.000 0.360 0.000 0.830 315 D CB 0.067 41.197 40.800 0.549 0.000 0.959 315 D HN 0.577 nan 8.370 nan 0.000 0.452 316 N N -0.418 118.364 118.700 0.136 0.000 2.716 316 N HA 0.140 4.879 4.740 -0.001 0.000 0.253 316 N C -2.333 173.233 175.510 0.093 0.000 1.170 316 N CA -1.529 51.559 53.050 0.064 0.000 0.807 316 N CB 1.680 40.184 38.487 0.027 0.000 1.183 316 N HN -0.144 nan 8.380 nan 0.000 0.524 317 P HA 0.129 nan 4.420 nan 0.000 0.245 317 P C -0.369 176.970 177.300 0.065 0.000 1.199 317 P CA 0.558 63.709 63.100 0.084 0.000 0.807 317 P CB 0.531 32.282 31.700 0.085 0.000 1.002 318 N N 0.084 118.817 118.700 0.055 0.000 2.273 318 N HA 0.253 4.992 4.740 -0.001 0.000 0.231 318 N C 0.283 175.820 175.510 0.046 0.000 1.134 318 N CA -0.024 53.055 53.050 0.047 0.000 0.856 318 N CB 0.070 38.582 38.487 0.043 0.000 1.068 318 N HN -0.005 nan 8.380 nan 0.000 0.510 319 G N 2.852 111.683 108.800 0.052 0.000 2.372 319 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.297 319 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.297 319 G C 0.155 175.087 174.900 0.054 0.000 1.005 319 G CA 0.603 45.736 45.100 0.054 0.000 1.173 319 G HN 0.603 nan 8.290 nan 0.000 0.511 320 D N -1.088 119.347 120.400 0.058 0.000 2.325 320 D HA 0.392 5.032 4.640 -0.001 0.000 0.225 320 D C 1.784 178.172 176.300 0.148 0.000 1.096 320 D CA 0.517 54.561 54.000 0.074 0.000 0.844 320 D CB -0.126 40.707 40.800 0.055 0.000 0.925 320 D HN 1.492 nan 8.370 nan 0.000 0.513 321 G N 0.310 109.201 108.800 0.153 0.000 2.284 321 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 321 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 321 G C 0.329 175.395 174.900 0.276 0.000 1.009 321 G CA -0.395 44.866 45.100 0.269 0.000 0.625 321 G HN 0.387 nan 8.290 nan 0.000 0.501 322 R N 1.084 121.646 120.500 0.104 0.000 2.351 322 R HA 0.405 4.744 4.340 -0.001 0.000 0.318 322 R C 1.639 177.913 176.300 -0.043 0.000 1.055 322 R CA 0.342 56.373 56.100 -0.115 0.000 0.968 322 R CB 0.184 30.334 30.300 -0.249 0.000 0.974 322 R HN 0.688 nan 8.270 nan 0.000 0.439 323 C N 0.370 119.617 119.300 -0.088 0.000 2.820 323 C HA 0.351 4.810 4.460 -0.001 0.000 0.323 323 C C 0.587 175.603 174.990 0.043 0.000 1.279 323 C CA -0.441 58.452 59.018 -0.208 0.000 1.790 323 C CB 0.116 27.372 27.740 -0.807 0.000 2.328 323 C HN 0.393 nan 8.230 nan 0.000 0.579 324 V N 2.065 122.039 119.914 0.101 0.000 2.638 324 V HA 0.477 4.596 4.120 -0.001 0.000 0.306 324 V C -0.482 175.628 176.094 0.026 0.000 1.052 324 V CA 0.189 62.571 62.300 0.136 0.000 0.885 324 V CB 1.923 33.851 31.823 0.174 0.000 0.999 324 V HN 0.423 nan 8.190 nan 0.000 0.424 325 T N 3.453 117.827 114.554 -0.300 0.000 2.767 325 T HA 0.358 4.707 4.350 -0.001 0.000 0.284 325 T C -0.557 173.688 174.700 -0.759 0.000 0.973 325 T CA -0.196 61.486 62.100 -0.697 0.000 0.996 325 T CB 1.010 69.138 68.868 -1.232 0.000 0.927 325 T HN 0.792 nan 8.240 nan 0.000 0.456 326 C N 6.375 125.261 119.300 -0.691 0.000 2.322 326 C HA 0.743 5.202 4.460 -0.001 0.000 0.324 326 C C -0.676 173.907 174.990 -0.678 0.000 1.249 326 C CA -0.819 57.778 59.018 -0.702 0.000 1.453 326 C CB -1.509 25.945 27.740 -0.477 0.000 2.145 326 C HN 0.866 nan 8.230 nan 0.000 0.466 327 I N 5.859 126.047 120.570 -0.636 0.000 2.465 327 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 327 I C -1.134 174.621 176.117 -0.602 0.000 1.014 327 I CA -0.660 60.274 61.300 -0.610 0.000 1.093 327 I CB 1.740 39.377 38.000 -0.604 0.000 1.267 327 I HN 0.607 nan 8.210 nan 0.000 0.431 328 Y N 6.789 126.685 120.300 -0.673 0.000 2.341 328 Y HA 0.518 5.067 4.550 -0.002 0.000 0.338 328 Y C -1.369 174.213 175.900 -0.531 0.000 0.965 328 Y CA -0.775 57.025 58.100 -0.500 0.000 1.108 328 Y CB 0.950 39.241 38.460 -0.280 0.000 1.180 328 Y HN 0.327 nan 8.280 nan 0.000 0.458 329 Y N 5.774 125.690 120.300 -0.640 0.000 2.387 329 Y HA 0.462 5.011 4.550 -0.001 0.000 0.330 329 Y C -0.387 175.131 175.900 -0.637 0.000 1.133 329 Y CA -0.944 56.857 58.100 -0.498 0.000 1.152 329 Y CB 1.162 39.403 38.460 -0.364 0.000 1.215 329 Y HN 0.510 nan 8.280 nan 0.000 0.466 330 L N 2.369 123.533 121.223 -0.099 0.000 3.288 330 L HA 0.307 4.647 4.340 -0.001 0.000 0.293 330 L C -0.717 176.348 176.870 0.326 0.000 1.294 330 L CA -0.363 54.512 54.840 0.058 0.000 1.006 330 L CB -0.391 41.730 42.059 0.103 0.000 1.407 330 L HN 0.509 nan 8.230 nan 0.000 0.592 331 N N 1.744 120.597 118.700 0.255 0.000 2.589 331 N HA 0.220 4.959 4.740 -0.001 0.000 0.232 331 N C -0.167 175.548 175.510 0.343 0.000 1.015 331 N CA -0.291 52.935 53.050 0.294 0.000 0.931 331 N CB 1.238 39.808 38.487 0.140 0.000 1.150 331 N HN 0.241 nan 8.380 nan 0.000 0.512 332 K N 1.009 121.546 120.400 0.229 0.000 2.382 332 K HA -0.018 4.301 4.320 -0.001 0.000 0.275 332 K C -0.116 176.551 176.600 0.110 0.000 1.009 332 K CA -0.058 56.256 56.287 0.044 0.000 0.970 332 K CB 0.491 32.856 32.500 -0.225 0.000 0.934 332 K HN 0.423 nan 8.250 nan 0.000 0.479 333 D N 1.040 121.489 120.400 0.081 0.000 2.701 333 D HA -0.243 4.396 4.640 -0.001 0.000 0.235 333 D C -0.717 175.639 176.300 0.093 0.000 1.155 333 D CA 0.853 54.890 54.000 0.061 0.000 0.649 333 D CB -0.746 40.054 40.800 -0.001 0.000 1.050 333 D HN 0.517 nan 8.370 nan 0.000 0.425 334 W N 1.675 122.973 121.300 -0.003 0.000 2.345 334 W HA 0.334 4.993 4.660 -0.002 0.000 0.308 334 W C -0.276 176.227 176.519 -0.028 0.000 1.273 334 W CA -0.254 57.081 57.345 -0.016 0.000 1.243 334 W CB 0.725 30.169 29.460 -0.026 0.000 1.260 334 W HN -0.085 nan 8.180 nan 0.000 0.509 335 D N 4.374 124.516 120.400 -0.429 0.000 2.453 335 D HA 0.416 5.055 4.640 -0.001 0.000 0.238 335 D C 0.959 177.060 176.300 -0.332 0.000 1.088 335 D CA -0.108 53.748 54.000 -0.241 0.000 0.854 335 D CB 1.604 42.292 40.800 -0.186 0.000 1.076 335 D HN 0.366 nan 8.370 nan 0.000 0.533 336 A N 3.841 126.634 122.820 -0.044 0.000 1.978 336 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 336 A C 2.185 179.762 177.584 -0.012 0.000 1.170 336 A CA 2.154 54.234 52.037 0.071 0.000 0.636 336 A CB -0.772 18.325 19.000 0.161 0.000 0.810 336 A HN 0.580 nan 8.150 nan 0.000 0.448 337 K N -0.804 119.572 120.400 -0.040 0.000 2.280 337 K HA 0.133 4.453 4.320 -0.001 0.000 0.202 337 K C 1.736 178.288 176.600 -0.080 0.000 1.047 337 K CA 1.807 58.068 56.287 -0.044 0.000 0.942 337 K CB -0.837 31.637 32.500 -0.042 0.000 0.739 337 K HN 0.402 nan 8.250 nan 0.000 0.457 338 V N -0.745 119.087 119.914 -0.137 0.000 3.013 338 V HA 0.015 4.135 4.120 -0.001 0.000 0.238 338 V C 1.944 177.925 176.094 -0.189 0.000 1.161 338 V CA 1.163 63.361 62.300 -0.170 0.000 1.170 338 V CB 1.089 32.794 31.823 -0.196 0.000 0.917 338 V HN 0.480 nan 8.190 nan 0.000 0.478 339 S N -0.611 114.904 115.700 -0.309 0.000 2.524 339 S HA 0.451 4.920 4.470 -0.001 0.000 0.215 339 S C 1.232 175.865 174.600 0.056 0.000 0.986 339 S CA 0.581 58.596 58.200 -0.310 0.000 0.911 339 S CB 0.753 63.304 63.200 -1.082 0.000 0.805 339 S HN 0.859 nan 8.310 nan 0.000 0.501 340 G N 1.754 110.626 108.800 0.120 0.000 2.550 340 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.277 340 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.277 340 G C 0.728 175.865 174.900 0.396 0.000 1.190 340 G CA -0.096 45.147 45.100 0.239 0.000 0.971 340 G HN 1.471 nan 8.290 nan 0.000 0.559 341 G N -1.020 107.911 108.800 0.218 0.000 2.225 341 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.267 341 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.267 341 G C 0.457 175.303 174.900 -0.089 0.000 1.024 341 G CA 0.853 45.988 45.100 0.058 0.000 0.784 341 G HN 1.416 nan 8.290 nan 0.000 0.507 342 I N -0.129 120.424 120.570 -0.028 0.000 2.575 342 I HA 0.286 4.455 4.170 -0.001 0.000 0.285 342 I C 0.721 176.748 176.117 -0.150 0.000 1.085 342 I CA -0.796 60.447 61.300 -0.095 0.000 1.403 342 I CB 1.096 39.069 38.000 -0.045 0.000 1.409 342 I HN 0.129 nan 8.210 nan 0.000 0.557 343 L N 7.600 128.712 121.223 -0.185 0.000 2.260 343 L HA 0.372 4.712 4.340 -0.001 0.000 0.289 343 L C -0.147 176.620 176.870 -0.171 0.000 1.057 343 L CA 0.049 54.803 54.840 -0.145 0.000 0.811 343 L CB 0.550 42.533 42.059 -0.127 0.000 1.184 343 L HN 0.521 nan 8.230 nan 0.000 0.429 344 R N 6.038 126.426 120.500 -0.185 0.000 2.343 344 R HA 0.638 4.977 4.340 -0.001 0.000 0.320 344 R C -1.309 174.750 176.300 -0.402 0.000 0.956 344 R CA -0.502 55.383 56.100 -0.359 0.000 0.836 344 R CB 0.726 30.711 30.300 -0.525 0.000 1.151 344 R HN 0.784 nan 8.270 nan 0.000 0.450 345 I N 4.757 125.071 120.570 -0.427 0.000 2.441 345 I HA 0.323 4.492 4.170 -0.001 0.000 0.295 345 I C -0.812 175.091 176.117 -0.356 0.000 0.994 345 I CA -0.916 60.204 61.300 -0.301 0.000 1.144 345 I CB 1.655 39.471 38.000 -0.307 0.000 1.314 345 I HN 0.567 nan 8.210 nan 0.000 0.445 346 F N 5.398 125.382 119.950 0.057 0.000 2.310 346 F HA 0.395 4.921 4.527 -0.001 0.000 0.365 346 F C -2.192 173.664 175.800 0.094 0.000 1.080 346 F CA -2.523 55.546 58.000 0.116 0.000 1.187 346 F CB 0.194 39.263 39.000 0.116 0.000 1.465 346 F HN 0.149 nan 8.300 nan 0.000 0.496 347 P HA -0.130 nan 4.420 nan 0.000 0.259 347 P C 1.200 178.610 177.300 0.183 0.000 1.163 347 P CA 0.653 63.854 63.100 0.168 0.000 0.760 347 P CB 0.658 32.435 31.700 0.129 0.000 0.762 348 E N 3.029 123.336 120.200 0.177 0.000 2.181 348 E HA -0.323 4.026 4.350 -0.001 0.000 0.225 348 E C 1.733 178.405 176.600 0.121 0.000 1.073 348 E CA 2.380 58.868 56.400 0.148 0.000 0.916 348 E CB -0.526 29.257 29.700 0.138 0.000 0.793 348 E HN 0.665 nan 8.360 nan 0.000 0.472 349 G N 0.213 109.080 108.800 0.111 0.000 2.645 349 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.207 349 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.207 349 G C 0.366 175.318 174.900 0.087 0.000 1.145 349 G CA -0.044 45.109 45.100 0.088 0.000 0.831 349 G HN 0.179 nan 8.290 nan 0.000 0.563 350 K N 0.748 121.202 120.400 0.091 0.000 2.542 350 K HA 0.206 4.525 4.320 -0.001 0.000 0.276 350 K C 1.530 178.180 176.600 0.084 0.000 0.963 350 K CA 0.315 56.647 56.287 0.075 0.000 0.975 350 K CB 0.827 33.370 32.500 0.072 0.000 0.901 350 K HN 0.084 nan 8.250 nan 0.000 0.506 351 A N 3.195 126.046 122.820 0.053 0.000 1.835 351 A HA -0.104 4.215 4.320 -0.001 0.000 0.213 351 A C 0.812 178.424 177.584 0.046 0.000 1.210 351 A CA 0.793 52.864 52.037 0.057 0.000 0.605 351 A CB -0.541 18.471 19.000 0.020 0.000 0.860 351 A HN 0.834 nan 8.150 nan 0.000 0.447 352 Q N -0.367 119.395 119.800 -0.063 0.000 2.450 352 Q HA 0.251 4.590 4.340 -0.001 0.000 0.294 352 Q C -0.481 175.436 176.000 -0.140 0.000 1.129 352 Q CA 0.729 56.387 55.803 -0.243 0.000 0.970 352 Q CB -0.019 28.579 28.738 -0.233 0.000 1.294 352 Q HN 0.505 nan 8.270 nan 0.000 0.453 353 F N -0.497 119.417 119.950 -0.060 0.000 2.618 353 F HA 0.896 5.422 4.527 -0.002 0.000 0.332 353 F C -0.810 174.857 175.800 -0.220 0.000 1.061 353 F CA -1.501 56.361 58.000 -0.229 0.000 0.974 353 F CB 1.029 39.680 39.000 -0.582 0.000 1.310 353 F HN 0.467 nan 8.300 nan 0.000 0.491 354 A N 0.997 123.840 122.820 0.040 0.000 2.304 354 A HA 0.600 4.919 4.320 -0.001 0.000 0.314 354 A C -1.469 176.086 177.584 -0.048 0.000 1.187 354 A CA -0.620 51.409 52.037 -0.013 0.000 0.810 354 A CB 0.279 19.233 19.000 -0.077 0.000 1.183 354 A HN 0.672 nan 8.150 nan 0.000 0.487 355 D N 2.213 122.611 120.400 -0.002 0.000 2.317 355 D HA 0.468 5.108 4.640 -0.001 0.000 0.234 355 D C -0.415 175.838 176.300 -0.079 0.000 1.112 355 D CA 0.480 54.448 54.000 -0.053 0.000 0.840 355 D CB 1.081 41.883 40.800 0.003 0.000 1.078 355 D HN 0.427 nan 8.370 nan 0.000 0.486 356 I N 2.079 122.573 120.570 -0.127 0.000 2.362 356 I HA 0.170 4.339 4.170 -0.001 0.000 0.289 356 I C 0.526 176.505 176.117 -0.230 0.000 0.994 356 I CA -0.746 60.463 61.300 -0.152 0.000 1.158 356 I CB 1.509 39.421 38.000 -0.147 0.000 1.315 356 I HN 0.042 nan 8.210 nan 0.000 0.451 357 E N 7.758 127.830 120.200 -0.214 0.000 2.313 357 E HA 0.175 4.524 4.350 -0.001 0.000 0.276 357 E C -1.971 174.287 176.600 -0.570 0.000 1.031 357 E CA -1.637 54.606 56.400 -0.262 0.000 0.857 357 E CB 0.775 30.434 29.700 -0.069 0.000 1.040 357 E HN 0.352 nan 8.360 nan 0.000 0.408 358 P HA 0.000 nan 4.420 nan 0.000 0.237 358 P C -0.745 176.128 177.300 -0.713 0.000 1.723 358 P CA 0.092 62.344 63.100 -1.413 0.000 0.882 358 P CB -0.120 30.787 31.700 -1.321 0.000 1.810 359 K N 0.429 120.600 120.400 -0.381 0.000 2.440 359 K HA 0.034 4.353 4.320 -0.001 0.000 0.270 359 K C 0.448 177.053 176.600 0.008 0.000 0.980 359 K CA -0.341 55.906 56.287 -0.066 0.000 0.953 359 K CB 0.121 32.617 32.500 -0.005 0.000 0.925 359 K HN 0.109 nan 8.250 nan 0.000 0.497 360 F N 2.646 122.581 119.950 -0.026 0.000 2.572 360 F HA -0.095 4.431 4.527 -0.002 0.000 0.370 360 F C 0.819 176.588 175.800 -0.052 0.000 1.103 360 F CA 0.663 58.640 58.000 -0.037 0.000 1.286 360 F CB 0.115 39.127 39.000 0.021 0.000 1.105 360 F HN 0.814 nan 8.300 nan 0.000 0.583 361 D N 2.793 122.571 120.400 -1.037 0.000 2.870 361 D HA -0.290 4.349 4.640 -0.001 0.000 0.228 361 D C -0.162 176.011 176.300 -0.213 0.000 1.147 361 D CA 1.099 54.669 54.000 -0.718 0.000 0.757 361 D CB -0.790 39.620 40.800 -0.651 0.000 1.091 361 D HN 0.812 nan 8.370 nan 0.000 0.429 362 R N 0.110 120.455 120.500 -0.258 0.000 2.407 362 R HA 0.598 4.937 4.340 -0.001 0.000 0.303 362 R C -1.067 175.231 176.300 -0.002 0.000 0.981 362 R CA -0.851 55.234 56.100 -0.025 0.000 0.905 362 R CB 0.824 31.142 30.300 0.031 0.000 1.099 362 R HN 0.129 nan 8.270 nan 0.000 0.459 363 L N 5.042 126.276 121.223 0.018 0.000 2.329 363 L HA 0.555 4.894 4.340 -0.001 0.000 0.279 363 L C -1.697 175.070 176.870 -0.173 0.000 1.014 363 L CA -0.809 53.938 54.840 -0.155 0.000 0.814 363 L CB 1.714 43.510 42.059 -0.439 0.000 1.257 363 L HN 0.712 nan 8.230 nan 0.000 0.424 364 L N 4.363 125.393 121.223 -0.322 0.000 2.381 364 L HA 0.714 5.053 4.340 -0.001 0.000 0.268 364 L C -1.768 174.830 176.870 -0.454 0.000 0.997 364 L CA -0.023 54.702 54.840 -0.192 0.000 0.818 364 L CB 1.810 43.885 42.059 0.027 0.000 1.310 364 L HN 0.484 nan 8.230 nan 0.000 0.416 365 F N 5.322 125.214 119.950 -0.096 0.000 2.540 365 F HA 0.765 5.291 4.527 -0.002 0.000 0.317 365 F C -0.670 175.056 175.800 -0.124 0.000 1.104 365 F CA -0.424 57.447 58.000 -0.215 0.000 0.913 365 F CB 1.967 40.803 39.000 -0.273 0.000 1.170 365 F HN 0.448 nan 8.300 nan 0.000 0.450 366 F N -0.753 119.136 119.950 -0.101 0.000 2.688 366 F HA 0.523 5.049 4.527 -0.002 0.000 0.308 366 F C -1.588 174.169 175.800 -0.071 0.000 1.117 366 F CA -2.188 55.689 58.000 -0.204 0.000 0.976 366 F CB 0.484 39.392 39.000 -0.154 0.000 1.291 366 F HN 0.434 nan 8.300 nan 0.000 0.439 367 W N 2.259 123.735 121.300 0.294 0.000 2.295 367 W HA 0.290 4.950 4.660 -0.000 0.000 0.335 367 W C 1.004 177.681 176.519 0.264 0.000 1.351 367 W CA -0.280 57.190 57.345 0.209 0.000 1.273 367 W CB 0.769 30.365 29.460 0.227 0.000 1.214 367 W HN 0.692 nan 8.180 nan 0.000 0.563 368 S N 0.891 116.834 115.700 0.406 0.000 2.489 368 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 368 S C 0.450 175.245 174.600 0.324 0.000 0.995 368 S CA 0.672 59.074 58.200 0.337 0.000 0.934 368 S CB -0.481 62.864 63.200 0.241 0.000 0.771 368 S HN 0.631 nan 8.310 nan 0.000 0.522 369 D N 0.983 121.558 120.400 0.292 0.000 2.398 369 D HA 0.117 4.756 4.640 -0.001 0.000 0.264 369 D C 0.909 177.347 176.300 0.230 0.000 1.263 369 D CA -0.591 53.539 54.000 0.217 0.000 1.037 369 D CB 0.246 41.139 40.800 0.156 0.000 1.101 369 D HN -0.119 nan 8.370 nan 0.000 0.551 370 R N -1.164 119.436 120.500 0.167 0.000 2.371 370 R HA -0.078 4.262 4.340 -0.001 0.000 0.226 370 R C 2.027 178.428 176.300 0.168 0.000 1.132 370 R CA 0.828 57.018 56.100 0.149 0.000 1.027 370 R CB -0.283 30.080 30.300 0.105 0.000 0.848 370 R HN 0.366 nan 8.270 nan 0.000 0.479 371 R N 0.058 120.680 120.500 0.202 0.000 2.189 371 R HA 0.017 4.357 4.340 -0.001 0.000 0.218 371 R C 0.145 176.597 176.300 0.254 0.000 1.074 371 R CA 0.651 56.885 56.100 0.223 0.000 0.991 371 R CB 0.156 30.614 30.300 0.263 0.000 0.883 371 R HN 0.129 nan 8.270 nan 0.000 0.457 372 N N 0.680 119.548 118.700 0.281 0.000 2.813 372 N HA 0.225 4.964 4.740 -0.001 0.000 0.282 372 N C -2.778 172.894 175.510 0.269 0.000 1.748 372 N CA -1.436 51.755 53.050 0.236 0.000 0.860 372 N CB 1.621 40.242 38.487 0.223 0.000 1.204 372 N HN -0.063 nan 8.380 nan 0.000 0.490 373 P HA 0.105 nan 4.420 nan 0.000 0.271 373 P C -0.340 177.142 177.300 0.302 0.000 1.216 373 P CA 0.496 63.716 63.100 0.201 0.000 0.771 373 P CB 0.592 32.374 31.700 0.138 0.000 0.864 374 H N 0.728 119.788 119.070 -0.017 0.000 2.966 374 H HA 0.692 5.247 4.556 -0.001 0.000 0.330 374 H C -1.119 174.276 175.328 0.111 0.000 1.292 374 H CA -0.991 55.063 56.048 0.010 0.000 1.127 374 H CB 1.961 31.584 29.762 -0.232 0.000 1.863 374 H HN 0.516 nan 8.280 nan 0.000 0.543 375 E N 0.192 120.519 120.200 0.211 0.000 2.423 375 E HA 0.507 4.856 4.350 -0.001 0.000 0.280 375 E C -1.789 174.907 176.600 0.160 0.000 1.030 375 E CA -1.086 55.462 56.400 0.248 0.000 0.812 375 E CB 2.445 32.288 29.700 0.238 0.000 1.313 375 E HN 0.279 nan 8.360 nan 0.000 0.456 376 V N 2.181 122.190 119.914 0.157 0.000 2.347 376 V HA 0.205 4.324 4.120 -0.001 0.000 0.280 376 V C 0.027 176.095 176.094 -0.043 0.000 1.021 376 V CA -0.677 61.612 62.300 -0.018 0.000 0.847 376 V CB 1.011 32.728 31.823 -0.176 0.000 0.990 376 V HN 0.591 nan 8.190 nan 0.000 0.444 377 Q N 5.002 124.762 119.800 -0.068 0.000 2.421 377 Q HA 0.206 4.545 4.340 -0.001 0.000 0.255 377 Q C -2.289 173.664 176.000 -0.078 0.000 1.013 377 Q CA -1.580 54.197 55.803 -0.044 0.000 0.895 377 Q CB 0.220 28.942 28.738 -0.028 0.000 1.271 377 Q HN 0.453 nan 8.270 nan 0.000 0.460 378 P HA -0.124 nan 4.420 nan 0.000 0.261 378 P C -1.440 175.698 177.300 -0.270 0.000 1.165 378 P CA 0.649 63.635 63.100 -0.190 0.000 0.759 378 P CB 0.361 31.963 31.700 -0.163 0.000 0.772 379 A N 3.538 126.164 122.820 -0.323 0.000 2.304 379 A HA 0.441 4.760 4.320 -0.001 0.000 0.323 379 A C -0.667 176.701 177.584 -0.359 0.000 1.195 379 A CA -0.334 51.610 52.037 -0.156 0.000 0.826 379 A CB 0.327 19.323 19.000 -0.006 0.000 1.184 379 A HN 0.539 nan 8.150 nan 0.000 0.496 380 Y N 1.082 121.425 120.300 0.071 0.000 2.636 380 Y HA 0.540 5.089 4.550 -0.002 0.000 0.260 380 Y C 0.906 176.791 175.900 -0.024 0.000 1.177 380 Y CA 0.645 58.748 58.100 0.004 0.000 1.209 380 Y CB 0.424 38.859 38.460 -0.041 0.000 1.166 380 Y HN 0.842 nan 8.280 nan 0.000 0.531 381 A N -0.950 121.937 122.820 0.112 0.000 2.606 381 A HA 0.592 4.912 4.320 -0.001 0.000 0.293 381 A C -0.367 177.335 177.584 0.196 0.000 1.082 381 A CA -0.822 51.262 52.037 0.078 0.000 0.685 381 A CB 0.373 19.297 19.000 -0.127 0.000 1.284 381 A HN -0.021 nan 8.150 nan 0.000 0.408 382 T N 1.718 116.331 114.554 0.097 0.000 2.831 382 T HA 0.251 4.600 4.350 -0.001 0.000 0.291 382 T C 0.253 174.974 174.700 0.034 0.000 0.981 382 T CA 0.745 62.812 62.100 -0.056 0.000 1.174 382 T CB -0.305 68.466 68.868 -0.161 0.000 0.929 382 T HN 0.539 nan 8.240 nan 0.000 0.532 383 R N 3.020 123.432 120.500 -0.147 0.000 2.388 383 R HA 0.364 4.703 4.340 -0.001 0.000 0.314 383 R C -1.486 174.672 176.300 -0.237 0.000 0.959 383 R CA -0.610 55.370 56.100 -0.201 0.000 0.851 383 R CB 0.664 30.815 30.300 -0.248 0.000 1.168 383 R HN 0.552 nan 8.270 nan 0.000 0.472 384 Y N 1.868 122.155 120.300 -0.022 0.000 2.387 384 Y HA 0.700 5.249 4.550 -0.002 0.000 0.336 384 Y C 0.205 176.116 175.900 0.020 0.000 1.067 384 Y CA -0.330 57.778 58.100 0.013 0.000 1.114 384 Y CB 2.393 40.868 38.460 0.025 0.000 1.208 384 Y HN 0.701 nan 8.280 nan 0.000 0.458 385 A N 3.052 125.983 122.820 0.185 0.000 2.589 385 A HA 0.793 5.112 4.320 -0.001 0.000 0.296 385 A C -1.725 175.826 177.584 -0.056 0.000 1.062 385 A CA -0.647 51.372 52.037 -0.030 0.000 0.686 385 A CB 1.092 20.039 19.000 -0.089 0.000 1.282 385 A HN 0.664 nan 8.150 nan 0.000 0.404 386 I N 1.708 122.183 120.570 -0.157 0.000 2.418 386 I HA 0.437 4.606 4.170 -0.001 0.000 0.287 386 I C -0.363 175.577 176.117 -0.295 0.000 1.008 386 I CA -0.283 60.928 61.300 -0.148 0.000 1.104 386 I CB 2.302 40.277 38.000 -0.042 0.000 1.264 386 I HN 0.594 nan 8.210 nan 0.000 0.438 387 T N 5.455 119.781 114.554 -0.380 0.000 2.855 387 T HA 0.654 5.004 4.350 -0.001 0.000 0.281 387 T C -0.444 173.887 174.700 -0.615 0.000 1.007 387 T CA -0.530 61.203 62.100 -0.613 0.000 1.009 387 T CB 2.356 70.711 68.868 -0.855 0.000 0.983 387 T HN 0.196 nan 8.240 nan 0.000 0.455 388 V N 2.803 122.300 119.914 -0.694 0.000 2.760 388 V HA 0.481 4.600 4.120 -0.001 0.000 0.309 388 V C -1.165 174.529 176.094 -0.666 0.000 1.077 388 V CA -0.997 60.992 62.300 -0.520 0.000 0.910 388 V CB 2.224 33.809 31.823 -0.397 0.000 1.008 388 V HN 0.803 nan 8.190 nan 0.000 0.424 389 W N 3.337 124.394 121.300 -0.405 0.000 2.529 389 W HA 0.576 5.236 4.660 -0.001 0.000 0.321 389 W C -0.993 175.115 176.519 -0.684 0.000 1.047 389 W CA -0.742 56.334 57.345 -0.448 0.000 1.216 389 W CB 1.720 30.943 29.460 -0.396 0.000 1.357 389 W HN 0.511 nan 8.180 nan 0.000 0.489 390 Y N 1.810 122.043 120.300 -0.110 0.000 2.342 390 Y HA 0.322 4.871 4.550 -0.002 0.000 0.334 390 Y C -0.008 175.772 175.900 -0.200 0.000 1.067 390 Y CA -0.537 57.490 58.100 -0.122 0.000 1.128 390 Y CB 0.874 39.325 38.460 -0.016 0.000 1.200 390 Y HN 0.082 nan 8.280 nan 0.000 0.464 391 F N 1.375 121.423 119.950 0.164 0.000 2.385 391 F HA 0.199 4.725 4.527 -0.001 0.000 0.336 391 F C 0.294 176.130 175.800 0.060 0.000 1.100 391 F CA -0.951 57.096 58.000 0.078 0.000 1.116 391 F CB 0.808 39.836 39.000 0.047 0.000 1.166 391 F HN 0.434 nan 8.300 nan 0.000 0.511 392 D N 1.737 122.265 120.400 0.213 0.000 2.225 392 D HA 0.443 5.082 4.640 -0.001 0.000 0.248 392 D C 0.809 177.200 176.300 0.152 0.000 1.096 392 D CA -0.122 53.961 54.000 0.139 0.000 0.863 392 D CB 1.654 42.503 40.800 0.081 0.000 1.156 392 D HN 0.572 nan 8.370 nan 0.000 0.450 393 A N 4.050 126.947 122.820 0.128 0.000 1.873 393 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 393 A C 1.869 179.486 177.584 0.054 0.000 1.193 393 A CA 1.944 54.028 52.037 0.079 0.000 0.629 393 A CB -0.740 18.300 19.000 0.066 0.000 0.826 393 A HN 0.853 nan 8.150 nan 0.000 0.447 394 D N -1.062 119.379 120.400 0.069 0.000 2.084 394 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 394 D C 1.963 178.289 176.300 0.044 0.000 0.985 394 D CA 1.543 55.572 54.000 0.048 0.000 0.826 394 D CB -0.232 40.600 40.800 0.053 0.000 0.978 394 D HN 0.632 nan 8.370 nan 0.000 0.456 395 E N -0.034 120.211 120.200 0.076 0.000 2.085 395 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 395 E C 2.266 178.893 176.600 0.044 0.000 0.994 395 E CA 0.918 57.360 56.400 0.069 0.000 0.801 395 E CB 0.030 29.790 29.700 0.099 0.000 0.743 395 E HN -0.013 nan 8.360 nan 0.000 0.453 396 R N 0.500 121.028 120.500 0.046 0.000 2.075 396 R HA -0.036 4.303 4.340 -0.001 0.000 0.232 396 R C 1.971 178.226 176.300 -0.075 0.000 1.126 396 R CA 1.624 57.710 56.100 -0.023 0.000 0.963 396 R CB -0.790 29.463 30.300 -0.079 0.000 0.858 396 R HN 0.211 nan 8.270 nan 0.000 0.435 397 A N 1.418 124.206 122.820 -0.052 0.000 1.877 397 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 397 A C 2.060 179.599 177.584 -0.075 0.000 1.186 397 A CA 1.857 53.854 52.037 -0.067 0.000 0.620 397 A CB -0.576 18.399 19.000 -0.041 0.000 0.822 397 A HN 0.540 nan 8.150 nan 0.000 0.443 398 R N -0.794 119.675 120.500 -0.051 0.000 2.275 398 R HA 0.337 4.677 4.340 -0.001 0.000 0.199 398 R C 1.927 178.183 176.300 -0.073 0.000 0.989 398 R CA 1.022 57.087 56.100 -0.057 0.000 1.016 398 R CB -0.420 29.863 30.300 -0.029 0.000 0.918 398 R HN 0.291 nan 8.270 nan 0.000 0.473 399 A N 2.030 124.810 122.820 -0.066 0.000 1.930 399 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 399 A C 1.783 179.281 177.584 -0.143 0.000 1.175 399 A CA 1.301 53.299 52.037 -0.065 0.000 0.627 399 A CB -0.223 18.756 19.000 -0.034 0.000 0.815 399 A HN 0.165 nan 8.150 nan 0.000 0.443 400 K N -0.072 120.211 120.400 -0.194 0.000 2.044 400 K HA -0.129 4.190 4.320 -0.001 0.000 0.210 400 K C 1.826 178.099 176.600 -0.546 0.000 1.049 400 K CA 1.555 57.644 56.287 -0.332 0.000 0.927 400 K CB -0.979 31.369 32.500 -0.254 0.000 0.713 400 K HN 0.321 nan 8.250 nan 0.000 0.443 401 V N 0.903 120.616 119.914 -0.335 0.000 2.214 401 V HA -0.322 3.797 4.120 -0.001 0.000 0.247 401 V C 2.500 178.429 176.094 -0.274 0.000 1.051 401 V CA 2.943 65.069 62.300 -0.290 0.000 1.003 401 V CB -1.105 30.638 31.823 -0.133 0.000 0.635 401 V HN 0.507 nan 8.190 nan 0.000 0.447 402 K N -1.897 118.427 120.400 -0.127 0.000 2.442 402 K HA -0.031 4.288 4.320 -0.001 0.000 0.198 402 K C 0.649 177.317 176.600 0.114 0.000 1.042 402 K CA 0.874 57.165 56.287 0.006 0.000 0.958 402 K CB -0.847 31.662 32.500 0.014 0.000 0.766 402 K HN 0.562 nan 8.250 nan 0.000 0.474 403 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 403 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 403 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 403 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 403 Y HN 0.000 nan 8.280 nan 0.000 0.758