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 1aug_1_B DATA FIRST_RESID 211 DATA SEQUENCE MEKKVLLTGF DPFGGETVNP SWEAVKRLNG AAEGPASIVS EQVPTVFYKS DATA SEQUENCE LAVLREAIKK HQPDIIICVG QAGGRMQITP ERVAINLNEA RIPDNEGNQP DATA SEQUENCE VGEDISQGGP AAYWTGLPIK RIVEEIKKEG IPAAVSYTAG TFVCNHLFYG DATA SEQUENCE LMDEISRHHP HIRGGFIHIP YIPEQTLQKS APSLSLDHIT KALKIAAVTA DATA SEQUENCE AVHEDDIETG 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 211 M HA 0.000 nan 4.480 nan 0.000 0.227 211 M C 0.000 176.288 176.300 -0.020 0.000 1.140 211 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 211 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 212 E N 3.920 124.111 120.200 -0.015 0.000 2.344 212 E HA 0.086 nan 4.350 nan 0.000 0.270 212 E C -0.829 175.765 176.600 -0.010 0.000 1.021 212 E CA 0.071 56.462 56.400 -0.015 0.000 0.887 212 E CB 0.831 30.523 29.700 -0.012 0.000 0.997 212 E HN 0.222 8.574 8.360 -0.013 0.000 0.429 213 K N 6.598 126.990 120.400 -0.014 0.000 2.413 213 K HA 0.291 nan 4.320 nan 0.000 0.257 213 K C -1.546 175.046 176.600 -0.014 0.000 0.946 213 K CA -1.815 54.467 56.287 -0.008 0.000 0.823 213 K CB 2.010 34.503 32.500 -0.013 0.000 1.109 213 K HN 0.610 8.849 8.250 -0.020 0.000 0.427 214 K N 4.951 125.346 120.400 -0.007 0.000 2.339 214 K HA 0.182 nan 4.320 nan 0.000 0.286 214 K C -1.266 175.313 176.600 -0.034 0.000 1.050 214 K CA -0.090 56.186 56.287 -0.018 0.000 0.956 214 K CB 0.590 33.089 32.500 -0.001 0.000 0.990 214 K HN 0.183 8.696 8.250 0.004 -0.260 0.475 215 V N 8.145 128.025 119.914 -0.056 0.000 2.378 215 V HA 0.521 nan 4.120 nan 0.000 0.288 215 V C -1.538 174.497 176.094 -0.098 0.000 1.016 215 V CA -1.186 61.074 62.300 -0.067 0.000 0.840 215 V CB 1.141 32.927 31.823 -0.061 0.000 0.994 215 V HN 0.739 8.892 8.190 -0.062 0.000 0.431 216 L N 7.742 128.903 121.223 -0.105 0.000 2.292 216 L HA 0.900 nan 4.340 nan 0.000 0.284 216 L C -2.303 174.497 176.870 -0.117 0.000 1.065 216 L CA -0.875 53.882 54.840 -0.138 0.000 0.806 216 L CB 1.908 43.899 42.059 -0.113 0.000 1.175 216 L HN 0.773 8.951 8.230 -0.086 0.000 0.431 217 L N 6.221 127.374 121.223 -0.116 0.000 2.365 217 L HA 0.696 nan 4.340 nan 0.000 0.273 217 L C -1.913 174.911 176.870 -0.076 0.000 1.000 217 L CA -1.169 53.608 54.840 -0.105 0.000 0.819 217 L CB 3.928 45.929 42.059 -0.096 0.000 1.284 217 L HN 0.359 8.511 8.230 -0.130 0.000 0.418 218 T N 0.507 114.995 114.554 -0.110 0.000 2.916 218 T HA 0.795 nan 4.350 nan 0.000 0.292 218 T C -1.432 173.203 174.700 -0.108 0.000 1.055 218 T CA -2.647 59.393 62.100 -0.099 0.000 1.009 218 T CB 3.502 72.253 68.868 -0.195 0.000 1.118 218 T HN 0.227 8.371 8.240 -0.160 0.000 0.497 219 G N 0.076 108.868 108.800 -0.014 0.000 2.667 219 G HA2 0.674 nan 3.960 nan 0.000 0.298 219 G HA3 0.674 nan 3.960 nan 0.000 0.298 219 G C -2.694 172.181 174.900 -0.043 0.000 1.377 219 G CA -0.487 44.660 45.100 0.078 0.000 0.964 219 G HN -0.325 7.974 8.290 0.016 0.000 0.493 220 F N 0.932 120.945 119.950 0.106 0.000 2.382 220 F HA 0.307 nan 4.527 nan 0.000 0.331 220 F C -0.203 175.617 175.800 0.034 0.000 1.121 220 F CA 0.548 58.567 58.000 0.032 0.000 1.183 220 F CB 1.448 40.481 39.000 0.054 0.000 1.207 220 F HN -0.024 8.487 8.300 0.353 0.000 0.555 221 D N 0.182 120.684 120.400 0.170 0.000 2.371 221 D HA 0.062 nan 4.640 nan 0.000 0.242 221 D C -1.650 174.773 176.300 0.205 0.000 1.218 221 D CA -2.185 51.854 54.000 0.066 0.000 0.945 221 D CB -0.147 40.640 40.800 -0.021 0.000 1.137 221 D HN -0.162 8.330 8.370 0.204 0.000 0.464 222 P HA -0.017 nan 4.420 nan 0.000 0.267 222 P C -1.801 175.645 177.300 0.243 0.000 1.209 222 P CA -0.002 63.219 63.100 0.201 0.000 0.763 222 P CB -0.023 31.761 31.700 0.140 0.000 0.816 223 F N 5.004 125.011 119.950 0.095 0.000 2.388 223 F HA 0.043 nan 4.527 nan 0.000 0.358 223 F C 0.314 176.157 175.800 0.072 0.000 1.122 223 F CA -2.596 55.451 58.000 0.079 0.000 1.056 223 F CB 1.156 40.203 39.000 0.078 0.000 1.155 223 F HN 0.036 8.525 8.300 0.314 0.000 0.461 224 G N 7.460 115.990 108.800 -0.451 0.000 2.930 224 G HA2 -0.381 nan 3.960 nan 0.000 0.322 224 G HA3 -0.381 nan 3.960 nan 0.000 0.322 224 G C -0.392 174.153 174.900 -0.592 0.000 0.250 224 G CA 1.442 46.252 45.100 -0.484 0.000 1.215 224 G HN 0.220 8.599 8.290 -0.102 -0.149 0.231 225 G N 2.611 111.241 108.800 -0.283 0.000 3.511 225 G HA2 -0.099 nan 3.960 nan 0.000 0.218 225 G HA3 -0.099 nan 3.960 nan 0.000 0.218 225 G C -1.526 173.320 174.900 -0.091 0.000 1.001 225 G CA -0.082 44.907 45.100 -0.185 0.000 0.877 225 G HN 0.099 8.274 8.290 -0.192 0.000 0.450 226 E N -0.357 119.809 120.200 -0.056 0.000 2.458 226 E HA 0.169 nan 4.350 nan 0.000 0.278 226 E C -1.570 175.041 176.600 0.018 0.000 1.004 226 E CA -0.988 55.407 56.400 -0.008 0.000 0.823 226 E CB 1.324 31.036 29.700 0.019 0.000 1.396 226 E HN -0.357 7.961 8.360 -0.069 0.000 0.463 227 T N -3.736 110.839 114.554 0.034 0.000 3.186 227 T HA 0.021 nan 4.350 nan 0.000 0.257 227 T C -1.715 173.037 174.700 0.088 0.000 1.029 227 T CA 0.181 62.314 62.100 0.055 0.000 0.916 227 T CB -0.092 68.802 68.868 0.044 0.000 1.041 227 T HN 0.049 8.305 8.240 0.026 0.000 0.562 228 V N 1.184 121.158 119.914 0.100 0.000 2.709 228 V HA 0.192 nan 4.120 nan 0.000 0.308 228 V C -1.894 174.302 176.094 0.170 0.000 1.062 228 V CA -0.624 61.757 62.300 0.135 0.000 0.901 228 V CB 2.359 34.241 31.823 0.098 0.000 1.003 228 V HN -0.613 7.543 8.190 0.085 0.084 0.425 229 N N 6.817 125.656 118.700 0.230 0.000 2.442 229 N HA 0.497 nan 4.740 nan 0.000 0.274 229 N C -0.955 174.701 175.510 0.244 0.000 1.002 229 N CA -3.049 50.155 53.050 0.257 0.000 0.910 229 N CB 2.656 41.334 38.487 0.317 0.000 1.244 229 N HN 0.221 8.763 8.380 0.270 0.000 0.492 230 P HA -0.298 nan 4.420 nan 0.000 0.217 230 P C 1.046 178.432 177.300 0.144 0.000 1.148 230 P CA 2.586 65.775 63.100 0.149 0.000 0.834 230 P CB 0.256 32.048 31.700 0.153 0.000 0.783 231 S N -1.614 114.208 115.700 0.203 0.000 2.368 231 S HA -0.319 nan 4.470 nan 0.000 0.224 231 S C 1.745 176.467 174.600 0.203 0.000 1.029 231 S CA 3.743 62.051 58.200 0.180 0.000 0.988 231 S CB -0.504 62.844 63.200 0.245 0.000 0.838 231 S HN -0.040 8.690 8.310 0.246 -0.273 0.462 232 W N 3.006 124.339 121.300 0.056 0.000 2.379 232 W HA -0.242 nan 4.660 nan 0.000 0.307 232 W C 1.118 177.647 176.519 0.016 0.000 1.200 232 W CA 2.421 59.780 57.345 0.024 0.000 1.297 232 W CB 0.369 29.857 29.460 0.047 0.000 1.140 232 W HN -0.856 7.584 8.180 0.434 0.000 0.507 233 E N -1.690 118.443 120.200 -0.112 0.000 2.118 233 E HA -0.476 nan 4.350 nan 0.000 0.195 233 E C 2.238 178.690 176.600 -0.246 0.000 0.992 233 E CA 2.985 59.239 56.400 -0.245 0.000 0.804 233 E CB -0.814 28.849 29.700 -0.061 0.000 0.741 233 E HN -0.215 8.218 8.360 0.121 0.000 0.458 234 A N -2.579 120.158 122.820 -0.139 0.000 1.897 234 A HA -0.102 nan 4.320 nan 0.000 0.215 234 A C 1.950 179.429 177.584 -0.174 0.000 1.181 234 A CA 2.801 54.766 52.037 -0.121 0.000 0.620 234 A CB -0.168 18.801 19.000 -0.052 0.000 0.821 234 A HN -0.240 7.866 8.150 -0.062 0.007 0.443 235 V N -5.941 113.855 119.914 -0.196 0.000 2.649 235 V HA -0.063 nan 4.120 nan 0.000 0.248 235 V C 2.079 177.974 176.094 -0.333 0.000 1.054 235 V CA 2.116 64.304 62.300 -0.186 0.000 1.073 235 V CB -0.738 31.045 31.823 -0.066 0.000 0.699 235 V HN -0.508 7.588 8.190 -0.158 0.000 0.463 236 K N 1.777 121.764 120.400 -0.689 0.000 2.103 236 K HA -0.298 nan 4.320 nan 0.000 0.207 236 K C 2.257 178.612 176.600 -0.408 0.000 1.048 236 K CA 3.415 59.206 56.287 -0.825 0.000 0.930 236 K CB -0.195 31.461 32.500 -1.408 0.000 0.716 236 K HN 0.460 8.218 8.250 -0.820 0.000 0.444 237 R N -2.947 117.364 120.500 -0.313 0.000 2.323 237 R HA -0.068 nan 4.340 nan 0.000 0.198 237 R C 0.863 177.076 176.300 -0.146 0.000 0.988 237 R CA 1.898 57.880 56.100 -0.196 0.000 1.041 237 R CB -0.561 29.644 30.300 -0.159 0.000 0.926 237 R HN -0.628 7.441 8.270 -0.335 0.000 0.476 238 L N -1.320 119.812 121.223 -0.151 0.000 2.640 238 L HA 0.160 nan 4.340 nan 0.000 0.230 238 L C -1.244 175.565 176.870 -0.103 0.000 1.123 238 L CA -1.475 53.299 54.840 -0.111 0.000 0.900 238 L CB -0.340 41.657 42.059 -0.105 0.000 1.146 238 L HN -0.205 7.733 8.230 -0.189 0.179 0.484 239 N N -0.080 118.551 118.700 -0.115 0.000 2.440 239 N HA -0.300 nan 4.740 nan 0.000 0.265 239 N C 0.712 176.184 175.510 -0.063 0.000 1.239 239 N CA 1.985 54.984 53.050 -0.086 0.000 0.909 239 N CB 0.269 38.710 38.487 -0.076 0.000 1.066 239 N HN -0.690 7.436 8.380 -0.147 0.165 0.474 240 G N 4.787 113.554 108.800 -0.055 0.000 2.176 240 G HA2 -0.434 nan 3.960 nan 0.000 0.253 240 G HA3 -0.434 nan 3.960 nan 0.000 0.253 240 G C -0.849 174.025 174.900 -0.042 0.000 0.979 240 G CA -0.262 44.814 45.100 -0.040 0.000 0.641 240 G HN 0.611 8.756 8.290 -0.065 0.106 0.530 241 A N 1.754 124.543 122.820 -0.052 0.000 2.407 241 A HA 0.003 nan 4.320 nan 0.000 0.248 241 A C -1.728 175.831 177.584 -0.042 0.000 1.082 241 A CA 0.015 52.023 52.037 -0.048 0.000 0.785 241 A CB 1.192 20.160 19.000 -0.055 0.000 1.020 241 A HN -0.305 7.751 8.150 -0.061 0.057 0.489 242 A N 2.713 125.512 122.820 -0.036 0.000 2.343 242 A HA 0.681 nan 4.320 nan 0.000 0.308 242 A C -1.601 175.964 177.584 -0.031 0.000 1.092 242 A CA -0.387 51.631 52.037 -0.032 0.000 0.751 242 A CB 1.866 20.851 19.000 -0.026 0.000 1.203 242 A HN 0.182 8.311 8.150 -0.035 0.000 0.452 243 E N 3.587 123.768 120.200 -0.032 0.000 2.274 243 E HA 0.247 nan 4.350 nan 0.000 0.269 243 E C -0.284 176.299 176.600 -0.029 0.000 0.891 243 E CA -0.632 55.751 56.400 -0.029 0.000 0.784 243 E CB 2.921 32.603 29.700 -0.031 0.000 1.225 243 E HN 0.330 8.671 8.360 -0.033 0.000 0.412 244 G N 8.007 116.791 108.800 -0.027 0.000 2.634 244 G HA2 -0.335 nan 3.960 nan 0.000 0.309 244 G HA3 -0.335 nan 3.960 nan 0.000 0.309 244 G C -1.927 172.954 174.900 -0.031 0.000 1.265 244 G CA 1.027 46.109 45.100 -0.030 0.000 0.998 244 G HN 0.343 8.619 8.290 -0.024 0.000 0.551 245 P HA 0.008 nan 4.420 nan 0.000 0.233 245 P C -1.585 175.696 177.300 -0.031 0.000 1.167 245 P CA 0.084 63.163 63.100 -0.035 0.000 0.770 245 P CB 0.585 32.259 31.700 -0.043 0.000 0.837 246 A N -1.072 121.728 122.820 -0.033 0.000 2.331 246 A HA 0.406 nan 4.320 nan 0.000 0.283 246 A C -1.797 175.767 177.584 -0.034 0.000 1.142 246 A CA -0.765 51.252 52.037 -0.034 0.000 0.812 246 A CB 1.131 20.109 19.000 -0.037 0.000 1.074 246 A HN -0.039 8.029 8.150 -0.034 0.061 0.497 247 S N 2.317 117.996 115.700 -0.035 0.000 2.530 247 S HA 0.746 nan 4.470 nan 0.000 0.322 247 S C -1.417 173.152 174.600 -0.051 0.000 1.085 247 S CA -1.955 56.223 58.200 -0.036 0.000 1.096 247 S CB 1.232 64.417 63.200 -0.026 0.000 0.988 247 S HN 0.124 8.414 8.310 -0.034 0.000 0.466 248 I N 7.896 128.430 120.570 -0.061 0.000 2.392 248 I HA 0.645 nan 4.170 nan 0.000 0.295 248 I C -1.481 174.574 176.117 -0.104 0.000 0.985 248 I CA -0.632 60.618 61.300 -0.083 0.000 1.221 248 I CB 1.801 39.755 38.000 -0.077 0.000 1.366 248 I HN 0.646 8.823 8.210 -0.054 0.000 0.467 249 V N 2.383 122.202 119.914 -0.158 0.000 2.914 249 V HA 0.635 nan 4.120 nan 0.000 0.314 249 V C -1.907 174.071 176.094 -0.193 0.000 1.084 249 V CA -2.652 59.518 62.300 -0.217 0.000 0.963 249 V CB 2.750 34.285 31.823 -0.480 0.000 1.025 249 V HN 0.486 8.578 8.190 -0.164 0.000 0.432 250 S N 2.049 117.685 115.700 -0.106 0.000 2.521 250 S HA 0.742 nan 4.470 nan 0.000 0.295 250 S C -1.360 173.324 174.600 0.140 0.000 1.098 250 S CA -0.667 57.542 58.200 0.014 0.000 0.999 250 S CB 2.870 66.083 63.200 0.022 0.000 1.034 250 S HN 0.121 8.382 8.310 -0.081 0.000 0.483 251 E N 1.515 121.812 120.200 0.161 0.000 2.317 251 E HA 0.313 nan 4.350 nan 0.000 0.270 251 E C -2.120 174.457 176.600 -0.038 0.000 0.885 251 E CA -1.834 54.629 56.400 0.104 0.000 0.760 251 E CB 3.992 33.720 29.700 0.045 0.000 1.227 251 E HN 0.395 8.824 8.360 0.116 0.000 0.434 252 Q N 1.531 121.091 119.800 -0.401 0.000 2.241 252 Q HA 0.412 nan 4.340 nan 0.000 0.254 252 Q C -1.228 174.533 176.000 -0.398 0.000 0.917 252 Q CA -0.936 54.442 55.803 -0.709 0.000 0.919 252 Q CB 1.691 29.626 28.738 -1.339 0.000 1.237 252 Q HN 0.015 8.082 8.270 -0.338 0.000 0.434 253 V N 6.984 126.672 119.914 -0.376 0.000 2.513 253 V HA 0.521 nan 4.120 nan 0.000 0.299 253 V C -2.205 173.810 176.094 -0.132 0.000 1.035 253 V CA -3.609 58.522 62.300 -0.282 0.000 0.889 253 V CB 2.733 34.288 31.823 -0.447 0.000 0.988 253 V HN 0.372 8.303 8.190 -0.431 0.000 0.440 254 P HA 0.150 nan 4.420 nan 0.000 0.271 254 P C -0.677 176.722 177.300 0.165 0.000 1.218 254 P CA -0.681 62.453 63.100 0.058 0.000 0.780 254 P CB 0.364 32.073 31.700 0.014 0.000 0.901 255 T N 5.213 119.836 114.554 0.114 0.000 4.098 255 T HA 0.133 nan 4.350 nan 0.000 0.291 255 T C -1.495 173.036 174.700 -0.281 0.000 1.440 255 T CA 0.614 62.618 62.100 -0.159 0.000 1.164 255 T CB -1.425 67.290 68.868 -0.255 0.000 1.313 255 T HN 0.137 8.735 8.240 0.119 -0.286 0.951 256 V N 3.303 123.059 119.914 -0.263 0.000 2.623 256 V HA 0.561 nan 4.120 nan 0.000 0.304 256 V C -1.195 174.662 176.094 -0.395 0.000 1.054 256 V CA -1.278 60.870 62.300 -0.253 0.000 0.882 256 V CB 3.327 35.116 31.823 -0.057 0.000 1.002 256 V HN -0.112 7.922 8.190 -0.175 0.051 0.424 257 F N 7.031 126.646 119.950 -0.559 0.000 2.595 257 F HA -0.158 nan 4.527 nan 0.000 0.359 257 F C 1.153 176.524 175.800 -0.716 0.000 1.147 257 F CA 2.680 60.085 58.000 -0.992 0.000 1.341 257 F CB -0.134 37.937 39.000 -1.549 0.000 1.104 257 F HN 0.371 8.572 8.300 -0.606 -0.265 0.603 258 Y N -1.575 118.930 120.300 0.342 0.000 2.760 258 Y HA -0.694 nan 4.550 nan 0.000 0.484 258 Y C 1.305 177.318 175.900 0.188 0.000 1.172 258 Y CA 2.928 61.214 58.100 0.309 0.000 2.808 258 Y CB -2.431 36.139 38.460 0.184 0.000 0.948 258 Y HN 0.593 9.066 8.280 0.322 0.000 0.551 259 K N -0.143 120.393 120.400 0.227 0.000 2.026 259 K HA -0.410 nan 4.320 nan 0.000 0.208 259 K C 1.777 178.436 176.600 0.099 0.000 1.048 259 K CA 3.092 59.461 56.287 0.137 0.000 0.929 259 K CB 0.109 32.668 32.500 0.099 0.000 0.713 259 K HN -0.276 8.038 8.250 0.211 0.063 0.439 260 S N -0.225 115.525 115.700 0.084 0.000 2.389 260 S HA -0.358 nan 4.470 nan 0.000 0.231 260 S C 2.068 176.713 174.600 0.075 0.000 1.052 260 S CA 3.523 61.771 58.200 0.079 0.000 1.053 260 S CB -0.597 62.688 63.200 0.141 0.000 0.886 260 S HN -0.269 8.073 8.310 0.053 0.000 0.456 261 L N 1.191 122.484 121.223 0.117 0.000 2.141 261 L HA -0.136 nan 4.340 nan 0.000 0.209 261 L C 1.572 178.486 176.870 0.074 0.000 1.094 261 L CA 2.023 56.912 54.840 0.082 0.000 0.763 261 L CB -1.069 41.043 42.059 0.089 0.000 0.908 261 L HN -0.705 7.613 8.230 0.178 0.018 0.437 262 A N 0.219 123.091 122.820 0.087 0.000 1.898 262 A HA -0.256 nan 4.320 nan 0.000 0.216 262 A C 2.397 180.004 177.584 0.038 0.000 1.181 262 A CA 3.327 55.404 52.037 0.067 0.000 0.620 262 A CB -0.934 18.112 19.000 0.077 0.000 0.819 262 A HN -0.370 7.744 8.150 0.110 0.102 0.442 263 V N -0.070 119.859 119.914 0.025 0.000 2.407 263 V HA -0.384 nan 4.120 nan 0.000 0.248 263 V C 1.742 177.830 176.094 -0.009 0.000 1.055 263 V CA 4.169 66.467 62.300 -0.004 0.000 1.049 263 V CB -0.951 30.857 31.823 -0.026 0.000 0.662 263 V HN -0.178 8.034 8.190 0.037 0.000 0.455 264 L N -0.528 120.693 121.223 -0.004 0.000 2.056 264 L HA -0.350 nan 4.340 nan 0.000 0.207 264 L C 1.531 178.405 176.870 0.006 0.000 1.078 264 L CA 3.454 58.289 54.840 -0.009 0.000 0.749 264 L CB -0.313 41.744 42.059 -0.003 0.000 0.901 264 L HN -0.224 7.934 8.230 0.006 0.076 0.433 265 R N -1.376 119.140 120.500 0.026 0.000 2.091 265 R HA -0.456 nan 4.340 nan 0.000 0.238 265 R C 2.447 178.757 176.300 0.016 0.000 1.136 265 R CA 3.937 60.061 56.100 0.040 0.000 0.959 265 R CB -0.425 29.912 30.300 0.061 0.000 0.856 265 R HN -0.048 8.242 8.270 0.034 0.000 0.437 266 E N -1.172 119.032 120.200 0.007 0.000 2.077 266 E HA -0.280 nan 4.350 nan 0.000 0.193 266 E C 2.202 178.786 176.600 -0.027 0.000 0.989 266 E CA 2.617 59.010 56.400 -0.012 0.000 0.800 266 E CB -0.490 29.202 29.700 -0.014 0.000 0.746 266 E HN -0.355 8.012 8.360 0.012 0.000 0.452 267 A N -0.305 122.512 122.820 -0.005 0.000 1.933 267 A HA -0.232 nan 4.320 nan 0.000 0.218 267 A C 2.418 180.029 177.584 0.045 0.000 1.175 267 A CA 3.061 55.125 52.037 0.046 0.000 0.628 267 A CB -0.783 18.264 19.000 0.079 0.000 0.814 267 A HN -0.048 8.031 8.150 -0.002 0.070 0.444 268 I N -1.953 118.609 120.570 -0.014 0.000 2.252 268 I HA -0.603 nan 4.170 nan 0.000 0.245 268 I C 2.073 178.143 176.117 -0.078 0.000 1.102 268 I CA 3.909 65.162 61.300 -0.077 0.000 1.385 268 I CB -0.247 37.645 38.000 -0.181 0.000 1.064 268 I HN 0.186 8.376 8.210 -0.017 0.010 0.414 269 K N -0.557 119.809 120.400 -0.056 0.000 2.026 269 K HA -0.267 nan 4.320 nan 0.000 0.208 269 K C 1.755 178.316 176.600 -0.065 0.000 1.048 269 K CA 2.749 59.012 56.287 -0.040 0.000 0.929 269 K CB -0.447 32.040 32.500 -0.022 0.000 0.713 269 K HN -0.512 7.713 8.250 -0.041 0.000 0.439 270 K N -1.416 118.912 120.400 -0.120 0.000 2.057 270 K HA -0.256 nan 4.320 nan 0.000 0.206 270 K C 1.916 178.360 176.600 -0.261 0.000 1.050 270 K CA 2.823 58.977 56.287 -0.222 0.000 0.935 270 K CB 0.369 32.662 32.500 -0.344 0.000 0.715 270 K HN -0.367 7.817 8.250 -0.109 0.000 0.439 271 H N -4.032 115.023 119.070 -0.026 0.000 2.592 271 H HA 0.110 nan 4.556 nan 0.000 0.265 271 H C -0.226 175.089 175.328 -0.022 0.000 0.955 271 H CA 0.428 56.462 56.048 -0.023 0.000 1.175 271 H CB 1.206 30.952 29.762 -0.027 0.000 1.433 271 H HN -0.426 7.798 8.280 -0.093 0.000 0.537 272 Q N -2.837 116.998 119.800 0.059 0.000 2.431 272 Q HA -0.249 nan 4.340 nan 0.000 0.344 272 Q C -2.325 173.709 176.000 0.058 0.000 1.384 272 Q CA 0.117 55.947 55.803 0.045 0.000 0.984 272 Q CB -1.869 26.896 28.738 0.044 0.000 1.204 272 Q HN -0.406 7.876 8.270 0.019 0.000 0.392 273 P HA 0.130 nan 4.420 nan 0.000 0.277 273 P C -1.301 176.001 177.300 0.004 0.000 1.240 273 P CA -0.810 62.294 63.100 0.007 0.000 0.798 273 P CB 0.680 32.363 31.700 -0.028 0.000 0.979 274 D N -0.818 119.588 120.400 0.010 0.000 2.271 274 D HA 0.134 nan 4.640 nan 0.000 0.206 274 D C 0.027 176.308 176.300 -0.032 0.000 0.967 274 D CA 2.722 56.733 54.000 0.018 0.000 0.867 274 D CB 1.915 42.736 40.800 0.035 0.000 0.960 274 D HN 0.024 8.397 8.370 0.003 0.000 0.509 275 I N -2.549 117.996 120.570 -0.042 0.000 2.656 275 I HA 0.555 nan 4.170 nan 0.000 0.292 275 I C -2.285 173.795 176.117 -0.063 0.000 1.144 275 I CA -0.379 60.892 61.300 -0.049 0.000 1.038 275 I CB 4.471 42.449 38.000 -0.037 0.000 1.244 275 I HN -0.692 7.494 8.210 -0.040 0.000 0.420 276 I N 4.811 125.342 120.570 -0.065 0.000 2.466 276 I HA 0.667 nan 4.170 nan 0.000 0.289 276 I C -1.563 174.507 176.117 -0.079 0.000 1.026 276 I CA -0.911 60.346 61.300 -0.073 0.000 1.078 276 I CB 2.950 40.911 38.000 -0.066 0.000 1.249 276 I HN 0.557 8.734 8.210 -0.056 0.000 0.429 277 I N 6.014 126.517 120.570 -0.111 0.000 2.439 277 I HA 0.385 nan 4.170 nan 0.000 0.285 277 I C -1.395 174.587 176.117 -0.225 0.000 1.021 277 I CA -1.449 59.755 61.300 -0.159 0.000 1.091 277 I CB 2.640 40.548 38.000 -0.153 0.000 1.242 277 I HN 0.712 8.854 8.210 -0.113 0.000 0.439 278 C N 8.520 127.635 119.300 -0.308 0.000 2.350 278 C HA 0.623 nan 4.460 nan 0.000 0.348 278 C C -1.164 173.308 174.990 -0.865 0.000 1.260 278 C CA -0.518 58.249 59.018 -0.419 0.000 1.966 278 C CB 0.154 27.787 27.740 -0.177 0.000 2.380 278 C HN 0.337 8.400 8.230 -0.279 0.000 0.535 279 V N 3.406 122.933 119.914 -0.645 0.000 2.680 279 V HA 0.762 nan 4.120 nan 0.000 0.309 279 V C -1.583 174.375 176.094 -0.228 0.000 1.052 279 V CA -1.645 60.309 62.300 -0.577 0.000 0.908 279 V CB 3.052 34.728 31.823 -0.246 0.000 1.001 279 V HN 0.299 8.231 8.190 -0.429 0.000 0.431 280 G N 2.408 111.183 108.800 -0.041 0.000 2.695 280 G HA2 0.568 nan 3.960 nan 0.000 0.290 280 G HA3 0.568 nan 3.960 nan 0.000 0.290 280 G C -3.195 171.976 174.900 0.451 0.000 1.410 280 G CA -0.989 44.393 45.100 0.470 0.000 0.844 280 G HN -0.052 8.098 8.290 -0.235 0.000 0.478 281 Q N 0.670 120.694 119.800 0.374 0.000 2.274 281 Q HA 0.454 nan 4.340 nan 0.000 0.256 281 Q C -0.986 175.064 176.000 0.084 0.000 0.927 281 Q CA -1.225 54.714 55.803 0.227 0.000 0.939 281 Q CB 1.696 30.550 28.738 0.195 0.000 1.201 281 Q HN 0.467 8.945 8.270 0.347 0.000 0.426 282 A N 8.194 130.953 122.820 -0.100 0.000 2.786 282 A HA 0.395 nan 4.320 nan 0.000 0.346 282 A C -1.246 176.100 177.584 -0.398 0.000 1.265 282 A CA -1.694 50.135 52.037 -0.346 0.000 0.858 282 A CB 0.602 19.292 19.000 -0.516 0.000 1.118 282 A HN 1.002 9.134 8.150 -0.031 0.000 0.482 283 G N 0.639 109.083 108.800 -0.594 0.000 2.202 283 G HA2 -0.198 nan 3.960 nan 0.000 0.251 283 G HA3 -0.198 nan 3.960 nan 0.000 0.251 283 G C 0.052 174.567 174.900 -0.642 0.000 1.219 283 G CA 0.770 45.087 45.100 -1.305 0.000 0.943 283 G HN 0.260 8.304 8.290 -0.410 0.000 0.465 284 G N 4.681 113.218 108.800 -0.438 0.000 2.278 284 G HA2 -0.240 nan 3.960 nan 0.000 0.210 284 G HA3 -0.240 nan 3.960 nan 0.000 0.210 284 G C 0.036 174.885 174.900 -0.084 0.000 1.000 284 G CA -0.303 44.724 45.100 -0.123 0.000 0.635 284 G HN 0.198 8.184 8.290 -0.507 0.000 0.495 285 R N 0.716 121.143 120.500 -0.122 0.000 2.637 285 R HA 0.179 nan 4.340 nan 0.000 0.269 285 R C -0.049 176.237 176.300 -0.024 0.000 1.089 285 R CA -0.942 55.123 56.100 -0.059 0.000 1.177 285 R CB 0.831 31.094 30.300 -0.062 0.000 1.091 285 R HN -0.382 7.707 8.270 -0.203 0.060 0.540 286 M N -1.969 117.628 119.600 -0.005 0.000 2.313 286 M HA 0.050 nan 4.480 nan 0.000 0.273 286 M C -0.721 175.580 176.300 0.002 0.000 1.049 286 M CA 0.522 55.825 55.300 0.005 0.000 1.004 286 M CB 0.755 33.359 32.600 0.006 0.000 1.461 286 M HN 0.193 8.481 8.290 -0.004 0.000 0.514 287 Q N -3.123 116.679 119.800 0.004 0.000 2.495 287 Q HA 0.196 nan 4.340 nan 0.000 0.287 287 Q C -1.145 174.864 176.000 0.014 0.000 1.078 287 Q CA -1.820 53.986 55.803 0.005 0.000 0.793 287 Q CB 4.276 33.019 28.738 0.008 0.000 1.459 287 Q HN -0.738 7.534 8.270 0.004 0.000 0.422 288 I N 2.404 122.982 120.570 0.013 0.000 2.517 288 I HA -0.079 nan 4.170 nan 0.000 0.285 288 I C -0.690 175.440 176.117 0.022 0.000 1.106 288 I CA -0.025 61.286 61.300 0.020 0.000 1.402 288 I CB -0.873 37.132 38.000 0.009 0.000 1.399 288 I HN 0.661 8.777 8.210 0.006 0.097 0.535 289 T N 5.242 119.823 114.554 0.045 0.000 2.934 289 T HA 0.571 nan 4.350 nan 0.000 0.328 289 T C -2.335 172.388 174.700 0.038 0.000 1.068 289 T CA -3.455 58.670 62.100 0.042 0.000 1.018 289 T CB 0.249 69.156 68.868 0.065 0.000 1.009 289 T HN 0.720 9.004 8.240 0.073 0.000 0.471 290 P HA -0.092 nan 4.420 nan 0.000 0.262 290 P C -1.138 176.142 177.300 -0.033 0.000 1.182 290 P CA -0.146 62.929 63.100 -0.042 0.000 0.761 290 P CB 0.028 31.698 31.700 -0.049 0.000 0.795 291 E N 3.539 123.716 120.200 -0.038 0.000 2.200 291 E HA 0.254 nan 4.350 nan 0.000 0.283 291 E C -0.123 176.578 176.600 0.168 0.000 1.015 291 E CA -1.032 55.395 56.400 0.044 0.000 0.819 291 E CB 0.299 29.999 29.700 0.001 0.000 1.081 291 E HN -0.177 8.120 8.360 -0.106 0.000 0.397 292 R N 5.375 125.964 120.500 0.148 0.000 2.161 292 R HA -0.032 nan 4.340 nan 0.000 0.213 292 R C -1.100 175.535 176.300 0.558 0.000 1.055 292 R CA 1.401 57.666 56.100 0.275 0.000 0.996 292 R CB 0.922 31.289 30.300 0.112 0.000 0.901 292 R HN 0.552 8.818 8.270 -0.006 0.000 0.456 293 V N -6.045 114.173 119.914 0.506 0.000 2.623 293 V HA 0.472 nan 4.120 nan 0.000 0.304 293 V C -2.272 173.839 176.094 0.028 0.000 1.054 293 V CA -2.718 59.736 62.300 0.257 0.000 0.882 293 V CB 2.249 34.162 31.823 0.150 0.000 1.002 293 V HN -0.610 7.872 8.190 0.486 0.000 0.424 294 A N 5.051 127.591 122.820 -0.467 0.000 2.312 294 A HA 0.797 nan 4.320 nan 0.000 0.326 294 A C -2.314 175.246 177.584 -0.041 0.000 1.172 294 A CA -2.324 49.416 52.037 -0.495 0.000 0.821 294 A CB 2.198 20.620 19.000 -0.963 0.000 1.166 294 A HN 0.674 8.551 8.150 -0.455 0.000 0.493 295 I N 1.047 121.626 120.570 0.014 0.000 2.474 295 I HA 0.174 nan 4.170 nan 0.000 0.294 295 I C -1.118 174.822 176.117 -0.294 0.000 1.005 295 I CA -1.759 59.498 61.300 -0.071 0.000 1.113 295 I CB 3.993 41.965 38.000 -0.046 0.000 1.289 295 I HN -0.173 8.308 8.210 0.014 -0.263 0.436 296 N N 7.783 126.159 118.700 -0.540 0.000 3.103 296 N HA 0.029 nan 4.740 nan 0.000 0.305 296 N C -1.696 173.562 175.510 -0.419 0.000 1.232 296 N CA -0.309 52.190 53.050 -0.918 0.000 1.190 296 N CB -0.981 37.077 38.487 -0.714 0.000 1.461 296 N HN 0.383 8.565 8.380 -0.329 0.000 0.538 297 L N 0.555 121.618 121.223 -0.267 0.000 2.526 297 L HA 0.223 nan 4.340 nan 0.000 0.263 297 L C -2.239 174.614 176.870 -0.027 0.000 0.943 297 L CA -0.361 54.408 54.840 -0.119 0.000 0.859 297 L CB 3.720 45.727 42.059 -0.086 0.000 1.313 297 L HN -0.469 7.560 8.230 -0.272 0.037 0.406 298 N N 5.045 123.732 118.700 -0.022 0.000 2.446 298 N HA 0.323 nan 4.740 nan 0.000 0.265 298 N C -2.360 173.099 175.510 -0.086 0.000 0.975 298 N CA -0.382 52.643 53.050 -0.042 0.000 0.928 298 N CB 1.854 40.203 38.487 -0.230 0.000 1.160 298 N HN 0.754 9.103 8.380 -0.052 0.000 0.495 299 E N 5.125 125.323 120.200 -0.003 0.000 2.642 299 E HA 0.330 nan 4.350 nan 0.000 0.284 299 E C -2.428 174.229 176.600 0.095 0.000 1.039 299 E CA -0.775 55.629 56.400 0.006 0.000 0.777 299 E CB 1.944 31.653 29.700 0.015 0.000 1.473 299 E HN 0.494 8.909 8.360 0.092 0.000 0.388 300 A N 6.520 129.389 122.820 0.082 0.000 2.269 300 A HA 0.399 nan 4.320 nan 0.000 0.302 300 A C -0.577 177.068 177.584 0.102 0.000 1.266 300 A CA -0.935 51.240 52.037 0.231 0.000 0.894 300 A CB 0.647 19.814 19.000 0.278 0.000 1.147 300 A HN 0.803 8.940 8.150 -0.022 0.000 0.537 301 R N 4.236 124.757 120.500 0.035 0.000 2.115 301 R HA -0.101 nan 4.340 nan 0.000 0.226 301 R C 0.332 176.618 176.300 -0.024 0.000 1.100 301 R CA 1.399 57.486 56.100 -0.022 0.000 0.980 301 R CB 0.012 30.271 30.300 -0.068 0.000 0.875 301 R HN 0.732 9.022 8.270 0.033 0.000 0.445 302 I N -2.063 118.481 120.570 -0.043 0.000 2.934 302 I HA 0.356 nan 4.170 nan 0.000 0.306 302 I C -2.704 173.530 176.117 0.196 0.000 1.110 302 I CA -3.545 57.769 61.300 0.024 0.000 1.019 302 I CB 2.389 40.349 38.000 -0.066 0.000 1.227 302 I HN -0.638 7.490 8.210 -0.083 0.032 0.434 303 P HA 0.131 nan 4.420 nan 0.000 0.274 303 P C -1.788 175.791 177.300 0.465 0.000 1.231 303 P CA -0.562 62.720 63.100 0.303 0.000 0.790 303 P CB 0.680 32.494 31.700 0.191 0.000 0.951 304 D N 1.528 122.178 120.400 0.417 0.000 2.376 304 D HA -0.021 nan 4.640 nan 0.000 0.268 304 D C 1.390 177.881 176.300 0.320 0.000 1.252 304 D CA -0.693 53.488 54.000 0.302 0.000 1.041 304 D CB 0.453 41.233 40.800 -0.033 0.000 1.109 304 D HN 0.116 8.709 8.370 0.372 0.000 0.552 305 N N -1.546 117.301 118.700 0.245 0.000 2.453 305 N HA -0.189 nan 4.740 nan 0.000 0.183 305 N C 1.076 176.672 175.510 0.144 0.000 1.041 305 N CA 2.162 55.349 53.050 0.230 0.000 0.900 305 N CB 0.413 39.014 38.487 0.190 0.000 0.961 305 N HN 0.016 8.469 8.380 0.121 0.000 0.443 306 E N -2.865 117.408 120.200 0.122 0.000 2.558 306 E HA 0.147 nan 4.350 nan 0.000 0.205 306 E C -0.056 176.610 176.600 0.111 0.000 1.006 306 E CA -0.596 55.865 56.400 0.103 0.000 0.961 306 E CB 0.270 30.024 29.700 0.090 0.000 1.044 306 E HN -0.503 8.140 8.360 0.117 -0.214 0.465 307 G N -0.296 108.583 108.800 0.132 0.000 2.179 307 G HA2 -0.458 nan 3.960 nan 0.000 0.260 307 G HA3 -0.458 nan 3.960 nan 0.000 0.260 307 G C -0.486 174.489 174.900 0.125 0.000 0.977 307 G CA 0.301 45.474 45.100 0.122 0.000 0.641 307 G HN 0.087 8.319 8.290 0.157 0.153 0.533 308 N N 2.030 120.817 118.700 0.145 0.000 2.497 308 N HA -0.161 nan 4.740 nan 0.000 0.271 308 N C -1.435 174.139 175.510 0.107 0.000 1.142 308 N CA 0.683 53.807 53.050 0.123 0.000 0.965 308 N CB 0.686 39.252 38.487 0.131 0.000 1.077 308 N HN -0.357 8.304 8.380 0.153 -0.189 0.462 309 Q N 2.810 122.628 119.800 0.030 0.000 3.122 309 Q HA 0.399 nan 4.340 nan 0.000 0.282 309 Q C -2.351 173.586 176.000 -0.106 0.000 0.947 309 Q CA -3.280 52.526 55.803 0.006 0.000 0.812 309 Q CB 1.737 30.511 28.738 0.059 0.000 1.333 309 Q HN 0.280 8.566 8.270 0.027 0.000 0.430 310 P HA 0.005 nan 4.420 nan 0.000 0.268 310 P C -2.559 174.632 177.300 -0.181 0.000 1.205 310 P CA 0.049 62.995 63.100 -0.256 0.000 0.771 310 P CB 1.229 32.675 31.700 -0.423 0.000 0.858 311 V N 1.622 121.475 119.914 -0.103 0.000 2.577 311 V HA 0.131 nan 4.120 nan 0.000 0.303 311 V C 0.374 176.434 176.094 -0.057 0.000 1.042 311 V CA -0.405 61.857 62.300 -0.064 0.000 0.872 311 V CB 2.192 33.992 31.823 -0.038 0.000 0.998 311 V HN 0.142 8.280 8.190 -0.087 0.000 0.423 312 G N 5.941 114.710 108.800 -0.051 0.000 2.225 312 G HA2 -0.324 nan 3.960 nan 0.000 0.267 312 G HA3 -0.324 nan 3.960 nan 0.000 0.267 312 G C -1.011 173.858 174.900 -0.051 0.000 1.024 312 G CA 0.464 45.537 45.100 -0.045 0.000 0.784 312 G HN 0.238 8.616 8.290 -0.047 -0.117 0.507 313 E N 0.024 120.187 120.200 -0.061 0.000 2.191 313 E HA 0.244 nan 4.350 nan 0.000 0.278 313 E C -1.190 175.382 176.600 -0.047 0.000 0.972 313 E CA -1.768 54.602 56.400 -0.050 0.000 0.804 313 E CB 2.234 31.904 29.700 -0.051 0.000 1.110 313 E HN -0.687 7.628 8.360 -0.074 0.000 0.394 314 D N 5.313 125.687 120.400 -0.044 0.000 2.382 314 D HA 0.059 nan 4.640 nan 0.000 0.245 314 D C 0.346 176.631 176.300 -0.025 0.000 1.120 314 D CA 0.697 54.657 54.000 -0.066 0.000 0.890 314 D CB 0.527 41.293 40.800 -0.057 0.000 1.201 314 D HN 0.294 8.642 8.370 -0.037 0.000 0.433 315 I N 1.823 122.343 120.570 -0.084 0.000 2.296 315 I HA -0.068 nan 4.170 nan 0.000 0.242 315 I C 0.722 176.884 176.117 0.075 0.000 1.087 315 I CA 2.083 63.404 61.300 0.036 0.000 1.393 315 I CB 1.184 39.144 38.000 -0.066 0.000 1.093 315 I HN 0.281 8.620 8.210 -0.228 -0.266 0.421 316 S N -0.491 115.240 115.700 0.052 0.000 2.566 316 S HA 0.159 nan 4.470 nan 0.000 0.324 316 S C -1.283 173.346 174.600 0.049 0.000 1.081 316 S CA -1.712 56.560 58.200 0.121 0.000 1.105 316 S CB 0.790 64.154 63.200 0.274 0.000 0.981 316 S HN -0.044 8.638 8.310 -0.074 -0.416 0.464 317 Q N 8.797 128.616 119.800 0.032 0.000 2.244 317 Q HA -0.110 nan 4.340 nan 0.000 0.278 317 Q C 0.894 176.900 176.000 0.011 0.000 1.093 317 Q CA 1.149 56.956 55.803 0.007 0.000 0.916 317 Q CB -0.577 28.163 28.738 0.003 0.000 1.159 317 Q HN 0.705 9.000 8.270 0.041 0.000 0.384 318 G N 2.630 111.428 108.800 -0.003 0.000 2.159 318 G HA2 -0.368 nan 3.960 nan 0.000 0.256 318 G HA3 -0.368 nan 3.960 nan 0.000 0.256 318 G C -0.436 174.468 174.900 0.006 0.000 0.977 318 G CA -0.436 44.662 45.100 -0.004 0.000 0.652 318 G HN 0.283 8.563 8.290 -0.016 0.000 0.531 319 G N 1.075 109.895 108.800 0.033 0.000 2.580 319 G HA2 0.145 nan 3.960 nan 0.000 0.278 319 G HA3 0.145 nan 3.960 nan 0.000 0.278 319 G C -2.077 172.815 174.900 -0.014 0.000 1.212 319 G CA -1.054 44.085 45.100 0.065 0.000 0.939 319 G HN -0.364 7.813 8.290 0.032 0.132 0.513 320 P HA -0.043 nan 4.420 nan 0.000 0.270 320 P C -0.847 176.362 177.300 -0.151 0.000 1.223 320 P CA -0.538 62.430 63.100 -0.219 0.000 0.785 320 P CB 1.038 32.464 31.700 -0.456 0.000 0.923 321 A N -0.790 121.931 122.820 -0.166 0.000 1.933 321 A HA -0.200 nan 4.320 nan 0.000 0.218 321 A C -0.584 176.913 177.584 -0.144 0.000 1.175 321 A CA 1.983 53.929 52.037 -0.152 0.000 0.628 321 A CB 0.052 18.964 19.000 -0.146 0.000 0.814 321 A HN 0.359 8.403 8.150 -0.175 0.000 0.444 322 A N -6.518 116.173 122.820 -0.216 0.000 2.587 322 A HA 0.658 nan 4.320 nan 0.000 0.293 322 A C -1.782 175.536 177.584 -0.443 0.000 1.087 322 A CA -0.307 51.592 52.037 -0.230 0.000 0.692 322 A CB 2.226 21.011 19.000 -0.357 0.000 1.291 322 A HN -0.743 7.214 8.150 -0.297 0.014 0.407 323 Y N -0.687 119.443 120.300 -0.284 0.000 2.364 323 Y HA 0.226 nan 4.550 nan 0.000 0.340 323 Y C -1.167 174.571 175.900 -0.269 0.000 0.975 323 Y CA -0.960 56.938 58.100 -0.337 0.000 1.089 323 Y CB 3.317 41.526 38.460 -0.417 0.000 1.192 323 Y HN 0.263 8.486 8.280 -0.095 0.000 0.454 324 W N 2.020 123.385 121.300 0.108 0.000 2.184 324 W HA -0.011 nan 4.660 nan 0.000 0.338 324 W C 0.028 176.619 176.519 0.121 0.000 1.257 324 W CA -0.338 57.066 57.345 0.098 0.000 1.243 324 W CB 0.713 30.234 29.460 0.101 0.000 1.122 324 W HN -0.023 8.286 8.180 0.215 0.000 0.585 325 T N 1.623 116.481 114.554 0.507 0.000 2.903 325 T HA 0.031 nan 4.350 nan 0.000 0.314 325 T C 0.761 175.612 174.700 0.252 0.000 1.078 325 T CA 1.116 63.478 62.100 0.438 0.000 1.114 325 T CB 0.495 69.598 68.868 0.391 0.000 0.987 325 T HN 0.139 8.730 8.240 0.584 0.000 0.548 326 G N 4.004 112.911 108.800 0.178 0.000 3.233 326 G HA2 0.376 nan 3.960 nan 0.000 0.234 326 G HA3 0.376 nan 3.960 nan 0.000 0.234 326 G C -0.854 174.084 174.900 0.063 0.000 1.137 326 G CA -0.433 44.725 45.100 0.097 0.000 0.763 326 G HN 0.291 8.704 8.290 0.205 0.000 0.549 327 L N 0.275 121.537 121.223 0.065 0.000 2.379 327 L HA 0.323 nan 4.340 nan 0.000 0.269 327 L C -1.388 175.495 176.870 0.020 0.000 1.084 327 L CA -3.166 51.692 54.840 0.030 0.000 0.802 327 L CB 0.674 42.739 42.059 0.011 0.000 1.175 327 L HN -0.683 7.539 8.230 0.098 0.067 0.448 328 P HA 0.220 nan 4.420 nan 0.000 0.237 328 P C 0.032 177.322 177.300 -0.017 0.000 1.788 328 P CA -0.348 62.749 63.100 -0.004 0.000 1.061 328 P CB -1.899 29.805 31.700 0.006 0.000 1.967 329 I N -3.311 117.249 120.570 -0.016 0.000 2.493 329 I HA -0.318 nan 4.170 nan 0.000 0.254 329 I C 1.150 177.247 176.117 -0.033 0.000 1.160 329 I CA 3.262 64.547 61.300 -0.025 0.000 1.445 329 I CB -0.421 37.564 38.000 -0.025 0.000 1.086 329 I HN -0.208 7.964 8.210 -0.008 0.033 0.433 330 K N 0.250 120.629 120.400 -0.035 0.000 2.155 330 K HA -0.306 nan 4.320 nan 0.000 0.203 330 K C 2.237 178.812 176.600 -0.041 0.000 1.052 330 K CA 3.420 59.688 56.287 -0.033 0.000 0.948 330 K CB -0.450 32.032 32.500 -0.031 0.000 0.728 330 K HN -0.411 8.178 8.250 -0.035 -0.360 0.448 331 R N 0.155 120.621 120.500 -0.056 0.000 2.066 331 R HA -0.240 nan 4.340 nan 0.000 0.232 331 R C 2.332 178.602 176.300 -0.050 0.000 1.131 331 R CA 3.318 59.370 56.100 -0.080 0.000 0.955 331 R CB -0.183 30.041 30.300 -0.127 0.000 0.851 331 R HN -0.500 7.874 8.270 -0.053 -0.136 0.432 332 I N -0.334 120.217 120.570 -0.033 0.000 2.208 332 I HA -0.529 nan 4.170 nan 0.000 0.245 332 I C 1.738 177.843 176.117 -0.019 0.000 1.097 332 I CA 4.400 65.688 61.300 -0.020 0.000 1.363 332 I CB -0.171 37.816 38.000 -0.022 0.000 1.051 332 I HN -0.119 8.071 8.210 -0.033 0.000 0.413 333 V N 0.077 119.977 119.914 -0.022 0.000 2.295 333 V HA -0.527 nan 4.120 nan 0.000 0.246 333 V C 2.238 178.324 176.094 -0.013 0.000 1.049 333 V CA 4.815 67.105 62.300 -0.016 0.000 1.024 333 V CB -0.939 30.874 31.823 -0.017 0.000 0.648 333 V HN -0.073 8.101 8.190 -0.027 0.000 0.447 334 E N -1.985 118.204 120.200 -0.018 0.000 2.110 334 E HA -0.332 nan 4.350 nan 0.000 0.193 334 E C 2.858 179.451 176.600 -0.011 0.000 0.988 334 E CA 2.954 59.345 56.400 -0.016 0.000 0.804 334 E CB -0.817 28.867 29.700 -0.025 0.000 0.745 334 E HN -0.206 8.139 8.360 -0.025 0.000 0.458 335 E N -0.631 119.562 120.200 -0.012 0.000 2.106 335 E HA -0.224 nan 4.350 nan 0.000 0.192 335 E C 2.730 179.332 176.600 0.004 0.000 0.984 335 E CA 2.366 58.766 56.400 -0.001 0.000 0.806 335 E CB -0.298 29.405 29.700 0.005 0.000 0.750 335 E HN -0.278 8.071 8.360 -0.019 0.000 0.458 336 I N -0.082 120.488 120.570 0.001 0.000 2.252 336 I HA -0.473 nan 4.170 nan 0.000 0.245 336 I C 2.017 178.139 176.117 0.009 0.000 1.102 336 I CA 3.832 65.136 61.300 0.007 0.000 1.385 336 I CB -0.230 37.771 38.000 0.003 0.000 1.064 336 I HN 0.089 8.297 8.210 -0.003 0.000 0.414 337 K N -0.523 119.879 120.400 0.003 0.000 2.148 337 K HA -0.301 nan 4.320 nan 0.000 0.204 337 K C 2.780 179.383 176.600 0.005 0.000 1.050 337 K CA 3.379 59.667 56.287 0.002 0.000 0.942 337 K CB -0.366 32.134 32.500 -0.001 0.000 0.724 337 K HN -0.290 7.960 8.250 -0.000 0.000 0.446 338 K N -0.583 119.820 120.400 0.005 0.000 2.211 338 K HA -0.243 nan 4.320 nan 0.000 0.204 338 K C 1.223 177.831 176.600 0.013 0.000 1.047 338 K CA 2.500 58.791 56.287 0.008 0.000 0.935 338 K CB -0.115 32.389 32.500 0.007 0.000 0.728 338 K HN -0.313 7.853 8.250 0.003 0.085 0.452 339 E N -2.969 117.242 120.200 0.019 0.000 2.403 339 E HA 0.087 nan 4.350 nan 0.000 0.187 339 E C 0.026 176.652 176.600 0.043 0.000 1.073 339 E CA -1.045 55.372 56.400 0.029 0.000 0.888 339 E CB -0.343 29.377 29.700 0.032 0.000 1.035 339 E HN -0.667 7.588 8.360 0.017 0.115 0.471 340 G N -1.029 107.788 108.800 0.027 0.000 2.143 340 G HA2 -0.387 nan 3.960 nan 0.000 0.248 340 G HA3 -0.387 nan 3.960 nan 0.000 0.248 340 G C -1.001 173.899 174.900 -0.000 0.000 0.991 340 G CA 0.616 45.729 45.100 0.021 0.000 0.689 340 G HN -0.047 8.065 8.290 0.018 0.188 0.522 341 I N -1.174 119.397 120.570 0.002 0.000 2.509 341 I HA 0.533 nan 4.170 nan 0.000 0.293 341 I C -3.103 172.998 176.117 -0.028 0.000 1.020 341 I CA -3.695 57.583 61.300 -0.037 0.000 1.088 341 I CB 2.746 40.758 38.000 0.019 0.000 1.267 341 I HN -0.808 7.411 8.210 0.016 0.000 0.430 342 P HA 0.044 nan 4.420 nan 0.000 0.271 342 P C -1.865 175.429 177.300 -0.010 0.000 1.216 342 P CA -0.294 62.792 63.100 -0.023 0.000 0.771 342 P CB 0.713 32.395 31.700 -0.029 0.000 0.864 343 A N 2.024 124.842 122.820 -0.003 0.000 2.574 343 A HA 0.815 nan 4.320 nan 0.000 0.297 343 A C -2.708 174.879 177.584 0.003 0.000 1.062 343 A CA -0.601 51.436 52.037 0.000 0.000 0.686 343 A CB 3.485 22.483 19.000 -0.003 0.000 1.285 343 A HN 0.155 8.303 8.150 -0.003 0.000 0.403 344 A N 0.687 123.509 122.820 0.005 0.000 2.604 344 A HA 0.414 nan 4.320 nan 0.000 0.295 344 A C -2.492 175.085 177.584 -0.011 0.000 1.067 344 A CA -0.852 51.190 52.037 0.008 0.000 0.683 344 A CB 3.029 22.045 19.000 0.025 0.000 1.281 344 A HN 0.021 8.173 8.150 0.004 0.000 0.407 345 V N -0.974 118.918 119.914 -0.036 0.000 2.583 345 V HA 0.215 nan 4.120 nan 0.000 0.287 345 V C -0.694 175.290 176.094 -0.183 0.000 1.051 345 V CA -1.483 60.738 62.300 -0.132 0.000 1.010 345 V CB 0.479 32.179 31.823 -0.204 0.000 0.988 345 V HN -0.091 8.095 8.190 -0.007 0.000 0.478 346 S N 7.162 122.750 115.700 -0.187 0.000 2.565 346 S HA 0.324 nan 4.470 nan 0.000 0.290 346 S C -0.988 173.455 174.600 -0.260 0.000 1.150 346 S CA -1.486 56.655 58.200 -0.098 0.000 1.058 346 S CB 2.637 65.867 63.200 0.050 0.000 1.032 346 S HN 0.118 8.339 8.310 -0.149 0.000 0.510 347 Y N 2.248 122.638 120.300 0.151 0.000 2.531 347 Y HA 0.131 nan 4.550 nan 0.000 0.249 347 Y C -0.422 175.573 175.900 0.159 0.000 1.168 347 Y CA -0.334 57.870 58.100 0.174 0.000 1.226 347 Y CB 0.841 39.392 38.460 0.151 0.000 1.177 347 Y HN 0.202 8.661 8.280 0.299 0.000 0.527 348 T N -0.714 113.988 114.554 0.245 0.000 2.971 348 T HA 0.367 nan 4.350 nan 0.000 0.304 348 T C -2.199 172.621 174.700 0.199 0.000 1.038 348 T CA -1.158 61.060 62.100 0.198 0.000 1.007 348 T CB 2.196 71.152 68.868 0.147 0.000 1.055 348 T HN -0.681 7.688 8.240 0.216 0.000 0.451 349 A N 5.555 128.503 122.820 0.214 0.000 2.460 349 A HA 0.574 nan 4.320 nan 0.000 0.258 349 A C -0.928 176.777 177.584 0.201 0.000 1.300 349 A CA -1.277 50.907 52.037 0.245 0.000 0.913 349 A CB 0.645 19.748 19.000 0.172 0.000 1.031 349 A HN 0.744 9.016 8.150 0.203 0.000 0.512 350 G N -0.194 108.689 108.800 0.138 0.000 2.660 350 G HA2 -0.262 nan 3.960 nan 0.000 0.215 350 G HA3 -0.262 nan 3.960 nan 0.000 0.215 350 G C -1.246 173.724 174.900 0.115 0.000 1.345 350 G CA 0.187 45.353 45.100 0.111 0.000 0.877 350 G HN -0.505 7.809 8.290 0.131 0.054 0.549 351 T N -5.368 109.271 114.554 0.142 0.000 3.332 351 T HA 0.368 nan 4.350 nan 0.000 0.304 351 T C -0.736 174.122 174.700 0.264 0.000 0.971 351 T CA -1.264 60.926 62.100 0.150 0.000 0.954 351 T CB 0.366 69.295 68.868 0.101 0.000 1.175 351 T HN 0.212 8.542 8.240 0.151 0.000 0.519 352 F N 2.966 122.950 119.950 0.057 0.000 2.390 352 F HA 0.336 nan 4.527 nan 0.000 0.314 352 F C -0.117 175.581 175.800 -0.171 0.000 1.012 352 F CA -1.142 56.880 58.000 0.036 0.000 1.122 352 F CB 1.545 40.487 39.000 -0.096 0.000 1.829 352 F HN -0.675 7.716 8.300 0.266 0.069 0.557 353 V N 0.326 119.297 119.914 -1.571 0.000 2.594 353 V HA -0.285 nan 4.120 nan 0.000 0.253 353 V C 2.167 177.949 176.094 -0.520 0.000 1.069 353 V CA 3.301 64.801 62.300 -1.334 0.000 1.082 353 V CB -0.816 29.972 31.823 -1.725 0.000 0.680 353 V HN 0.328 6.647 8.190 -3.118 0.000 0.469 354 C N -0.808 118.257 119.300 -0.392 0.000 2.453 354 C HA -0.363 nan 4.460 nan 0.000 0.277 354 C C 1.920 176.718 174.990 -0.320 0.000 1.262 354 C CA 3.688 62.589 59.018 -0.195 0.000 1.718 354 C CB -1.230 26.506 27.740 -0.007 0.000 2.031 354 C HN 0.053 8.039 8.230 -0.406 0.000 0.480 355 N N -0.881 117.732 118.700 -0.144 0.000 2.244 355 N HA -0.325 nan 4.740 nan 0.000 0.183 355 N C 1.168 176.744 175.510 0.109 0.000 1.016 355 N CA 3.192 56.237 53.050 -0.009 0.000 0.866 355 N CB -0.081 38.450 38.487 0.073 0.000 0.980 355 N HN -0.211 8.131 8.380 -0.064 0.000 0.430 356 H N 1.718 120.786 119.070 -0.004 0.000 2.290 356 H HA -0.312 nan 4.556 nan 0.000 0.298 356 H C 2.177 177.578 175.328 0.122 0.000 1.087 356 H CA 4.142 60.228 56.048 0.063 0.000 1.291 356 H CB 0.216 29.962 29.762 -0.025 0.000 1.369 356 H HN -0.350 8.003 8.280 0.123 0.000 0.492 357 L N -1.148 120.174 121.223 0.165 0.000 2.083 357 L HA -0.362 nan 4.340 nan 0.000 0.209 357 L C 1.466 178.472 176.870 0.228 0.000 1.083 357 L CA 3.099 58.044 54.840 0.176 0.000 0.752 357 L CB -0.572 41.694 42.059 0.343 0.000 0.899 357 L HN -0.117 8.234 8.230 0.202 0.000 0.433 358 F N 0.123 120.085 119.950 0.020 0.000 2.102 358 F HA -0.398 nan 4.527 nan 0.000 0.298 358 F C 1.265 177.090 175.800 0.040 0.000 1.105 358 F CA 1.929 59.951 58.000 0.037 0.000 1.239 358 F CB -0.640 38.264 39.000 -0.160 0.000 0.991 358 F HN -0.470 7.863 8.300 0.183 0.077 0.474 359 Y N -0.079 120.187 120.300 -0.057 0.000 2.145 359 Y HA -0.455 nan 4.550 nan 0.000 0.286 359 Y C 2.011 177.868 175.900 -0.071 0.000 1.145 359 Y CA 4.042 62.073 58.100 -0.116 0.000 1.148 359 Y CB 0.267 38.688 38.460 -0.064 0.000 0.981 359 Y HN 0.416 8.827 8.280 0.218 0.000 0.507 360 G N -2.167 106.673 108.800 0.066 0.000 2.442 360 G HA2 -0.457 nan 3.960 nan 0.000 0.219 360 G HA3 -0.457 nan 3.960 nan 0.000 0.219 360 G C 0.720 175.573 174.900 -0.078 0.000 1.141 360 G CA 2.051 47.139 45.100 -0.020 0.000 0.763 360 G HN 0.077 8.430 8.290 0.104 0.000 0.554 361 L N 1.963 123.166 121.223 -0.033 0.000 1.994 361 L HA -0.214 nan 4.340 nan 0.000 0.208 361 L C 1.702 178.478 176.870 -0.157 0.000 1.071 361 L CA 3.290 58.114 54.840 -0.026 0.000 0.745 361 L CB -0.003 42.113 42.059 0.096 0.000 0.892 361 L HN 0.091 8.333 8.230 0.036 0.009 0.431 362 M N -3.494 115.921 119.600 -0.309 0.000 2.394 362 M HA -0.243 nan 4.480 nan 0.000 0.264 362 M C 2.863 178.558 176.300 -1.008 0.000 1.073 362 M CA 0.877 55.821 55.300 -0.594 0.000 1.111 362 M CB -1.999 30.163 32.600 -0.731 0.000 1.401 362 M HN -0.300 7.842 8.290 -0.247 0.000 0.448 363 D N 0.953 120.818 120.400 -0.890 0.000 2.103 363 D HA -0.215 nan 4.640 nan 0.000 0.199 363 D C 2.121 178.219 176.300 -0.337 0.000 0.978 363 D CA 3.815 57.437 54.000 -0.629 0.000 0.829 363 D CB 0.125 40.756 40.800 -0.282 0.000 0.981 363 D HN -0.107 7.819 8.370 -0.691 0.029 0.464 364 E N -0.202 119.880 120.200 -0.197 0.000 2.070 364 E HA -0.340 nan 4.350 nan 0.000 0.197 364 E C 2.813 179.391 176.600 -0.036 0.000 1.004 364 E CA 2.971 59.345 56.400 -0.043 0.000 0.805 364 E CB -0.186 29.573 29.700 0.097 0.000 0.744 364 E HN -0.391 7.859 8.360 -0.185 0.000 0.451 365 I N -0.724 119.798 120.570 -0.080 0.000 2.127 365 I HA -0.469 nan 4.170 nan 0.000 0.241 365 I C 2.483 178.527 176.117 -0.122 0.000 1.075 365 I CA 4.135 65.399 61.300 -0.061 0.000 1.334 365 I CB -0.168 37.765 38.000 -0.112 0.000 1.040 365 I HN 0.193 8.324 8.210 -0.131 0.000 0.405 366 S N 0.074 115.640 115.700 -0.224 0.000 2.370 366 S HA -0.239 nan 4.470 nan 0.000 0.226 366 S C 1.778 176.293 174.600 -0.140 0.000 1.033 366 S CA 3.050 61.154 58.200 -0.160 0.000 1.011 366 S CB -0.111 62.983 63.200 -0.177 0.000 0.852 366 S HN -0.421 7.681 8.310 -0.348 0.000 0.457 367 R N -2.586 117.765 120.500 -0.247 0.000 2.140 367 R HA -0.041 nan 4.340 nan 0.000 0.213 367 R C 1.532 177.576 176.300 -0.427 0.000 1.059 367 R CA 1.962 57.840 56.100 -0.371 0.000 1.000 367 R CB 1.064 31.017 30.300 -0.579 0.000 0.910 367 R HN -0.441 7.659 8.270 -0.284 0.000 0.455 368 H N -6.731 112.221 119.070 -0.198 0.000 3.457 368 H HA 0.222 nan 4.556 nan 0.000 0.255 368 H C -0.410 174.608 175.328 -0.517 0.000 1.082 368 H CA 0.169 55.981 56.048 -0.392 0.000 1.189 368 H CB 3.285 32.685 29.762 -0.604 0.000 1.511 368 H HN -0.279 7.839 8.280 -0.270 0.000 0.527 369 H N -0.344 118.781 119.070 0.092 0.000 2.597 369 H HA 0.432 nan 4.556 nan 0.000 0.225 369 H C -1.861 173.438 175.328 -0.048 0.000 1.422 369 H CA -2.204 53.879 56.048 0.058 0.000 1.335 369 H CB 0.323 30.064 29.762 -0.036 0.000 1.783 369 H HN -0.143 7.999 8.280 -0.045 0.111 0.513 370 P HA -0.124 nan 4.420 nan 0.000 0.230 370 P C -0.283 177.059 177.300 0.070 0.000 1.158 370 P CA 1.554 64.691 63.100 0.063 0.000 0.769 370 P CB -0.304 31.438 31.700 0.070 0.000 0.807 371 H N -3.737 115.368 119.070 0.059 0.000 2.535 371 H HA 0.023 nan 4.556 nan 0.000 0.273 371 H C -0.390 174.961 175.328 0.039 0.000 0.983 371 H CA -0.578 55.496 56.048 0.044 0.000 1.238 371 H CB -0.225 29.564 29.762 0.044 0.000 1.412 371 H HN -0.226 8.117 8.280 0.239 0.081 0.562 372 I N 0.973 121.249 120.570 -0.490 0.000 2.529 372 I HA -0.130 nan 4.170 nan 0.000 0.284 372 I C -0.454 175.585 176.117 -0.130 0.000 1.082 372 I CA 0.278 61.381 61.300 -0.329 0.000 1.406 372 I CB 0.518 38.309 38.000 -0.348 0.000 1.405 372 I HN -0.481 7.422 8.210 -0.433 0.047 0.548 373 R N 6.550 127.005 120.500 -0.074 0.000 2.229 373 R HA 0.258 nan 4.340 nan 0.000 0.328 373 R C -1.360 174.924 176.300 -0.027 0.000 1.009 373 R CA -0.887 55.195 56.100 -0.030 0.000 0.864 373 R CB 1.496 31.791 30.300 -0.009 0.000 1.085 373 R HN 0.175 8.400 8.270 -0.075 0.000 0.453 374 G N 1.535 110.334 108.800 -0.002 0.000 2.619 374 G HA2 0.798 nan 3.960 nan 0.000 0.296 374 G HA3 0.798 nan 3.960 nan 0.000 0.296 374 G C -2.586 172.357 174.900 0.071 0.000 1.334 374 G CA -1.334 43.773 45.100 0.010 0.000 0.934 374 G HN 0.107 8.409 8.290 0.019 0.000 0.476 375 G N -1.919 106.913 108.800 0.054 0.000 2.490 375 G HA2 0.316 nan 3.960 nan 0.000 0.308 375 G HA3 0.316 nan 3.960 nan 0.000 0.308 375 G C -3.468 171.339 174.900 -0.156 0.000 1.286 375 G CA 0.021 45.148 45.100 0.044 0.000 0.825 375 G HN -0.340 7.951 8.290 0.002 0.000 0.479 376 F N -1.096 118.469 119.950 -0.642 0.000 2.578 376 F HA 0.962 nan 4.527 nan 0.000 0.311 376 F C -2.317 173.192 175.800 -0.485 0.000 1.094 376 F CA -1.516 56.081 58.000 -0.672 0.000 0.923 376 F CB 4.141 42.414 39.000 -1.211 0.000 1.230 376 F HN 0.040 8.065 8.300 -0.459 0.000 0.450 377 I N 4.167 124.354 120.570 -0.638 0.000 2.499 377 I HA 0.434 nan 4.170 nan 0.000 0.288 377 I C -2.224 173.733 176.117 -0.266 0.000 1.048 377 I CA -0.896 60.225 61.300 -0.299 0.000 1.062 377 I CB 3.672 41.534 38.000 -0.231 0.000 1.238 377 I HN 0.708 8.200 8.210 -1.197 0.000 0.426 378 H N 6.662 125.762 119.070 0.050 0.000 2.467 378 H HA 0.736 nan 4.556 nan 0.000 0.331 378 H C -0.934 174.412 175.328 0.030 0.000 1.120 378 H CA -1.259 54.859 56.048 0.117 0.000 1.270 378 H CB 2.536 32.398 29.762 0.167 0.000 1.466 378 H HN 0.706 8.954 8.280 0.131 0.111 0.504 379 I N -2.366 118.316 120.570 0.187 0.000 2.740 379 I HA 0.677 nan 4.170 nan 0.000 0.303 379 I C -2.640 173.511 176.117 0.057 0.000 1.044 379 I CA -3.981 57.374 61.300 0.092 0.000 1.064 379 I CB 2.058 40.101 38.000 0.073 0.000 1.249 379 I HN 0.551 8.917 8.210 0.260 0.000 0.433 380 P HA -0.009 nan 4.420 nan 0.000 0.275 380 P C -1.586 175.752 177.300 0.063 0.000 1.270 380 P CA -0.519 62.580 63.100 -0.003 0.000 0.791 380 P CB 0.497 32.214 31.700 0.028 0.000 1.089 381 Y N -3.374 116.951 120.300 0.043 0.000 2.550 381 Y HA -0.173 nan 4.550 nan 0.000 0.343 381 Y C 0.878 176.803 175.900 0.042 0.000 1.245 381 Y CA 0.856 58.983 58.100 0.045 0.000 1.462 381 Y CB 0.602 39.082 38.460 0.032 0.000 1.340 381 Y HN 0.052 8.359 8.280 0.045 0.000 0.604 382 I N -4.207 116.494 120.570 0.219 0.000 2.797 382 I HA 0.355 nan 4.170 nan 0.000 0.310 382 I C -0.891 175.271 176.117 0.075 0.000 0.990 382 I CA -2.910 58.463 61.300 0.122 0.000 1.228 382 I CB -0.458 37.595 38.000 0.088 0.000 1.406 382 I HN 0.209 8.883 8.210 0.235 -0.322 0.534 383 P HA -0.215 nan 4.420 nan 0.000 0.217 383 P C 1.136 178.426 177.300 -0.016 0.000 1.148 383 P CA 2.985 66.097 63.100 0.020 0.000 0.828 383 P CB -0.317 31.398 31.700 0.025 0.000 0.783 384 E N -3.613 116.580 120.200 -0.011 0.000 2.333 384 E HA -0.221 nan 4.350 nan 0.000 0.198 384 E C 1.639 178.198 176.600 -0.068 0.000 1.007 384 E CA 2.838 59.221 56.400 -0.027 0.000 0.845 384 E CB -1.308 28.386 29.700 -0.009 0.000 0.766 384 E HN 0.535 8.863 8.360 0.009 0.037 0.507 385 Q N -3.797 115.934 119.800 -0.116 0.000 2.356 385 Q HA 0.125 nan 4.340 nan 0.000 0.205 385 Q C 0.302 176.083 176.000 -0.365 0.000 0.901 385 Q CA 0.878 56.533 55.803 -0.248 0.000 0.938 385 Q CB 1.278 29.812 28.738 -0.340 0.000 1.081 385 Q HN -0.244 7.804 8.270 -0.086 0.171 0.517 386 T N -2.975 111.435 114.554 -0.241 0.000 3.258 386 T HA 0.249 nan 4.350 nan 0.000 0.263 386 T C 0.252 174.888 174.700 -0.105 0.000 0.983 386 T CA -0.551 61.431 62.100 -0.197 0.000 0.907 386 T CB -0.661 68.144 68.868 -0.105 0.000 1.096 386 T HN -0.308 7.721 8.240 -0.151 0.120 0.556 387 L N -0.845 120.319 121.223 -0.098 0.000 2.162 387 L HA -0.045 nan 4.340 nan 0.000 0.205 387 L C 1.478 178.317 176.870 -0.052 0.000 1.086 387 L CA 2.255 57.059 54.840 -0.060 0.000 0.778 387 L CB -0.236 41.793 42.059 -0.050 0.000 0.928 387 L HN 0.066 8.151 8.230 -0.122 0.072 0.446 388 Q N -3.367 116.395 119.800 -0.063 0.000 2.384 388 Q HA -0.039 nan 4.340 nan 0.000 0.207 388 Q C -1.296 174.677 176.000 -0.045 0.000 0.904 388 Q CA 0.497 56.271 55.803 -0.048 0.000 0.933 388 Q CB 0.538 29.248 28.738 -0.048 0.000 1.077 388 Q HN 0.184 8.405 8.270 -0.082 0.000 0.522 389 K N -0.762 119.602 120.400 -0.059 0.000 2.535 389 K HA 0.181 nan 4.320 nan 0.000 0.253 389 K C -1.421 175.160 176.600 -0.032 0.000 0.953 389 K CA -0.950 55.312 56.287 -0.041 0.000 0.863 389 K CB 0.894 33.365 32.500 -0.049 0.000 1.111 389 K HN -0.595 7.605 8.250 -0.082 0.000 0.431 390 S N 2.824 118.519 115.700 -0.008 0.000 2.516 390 S HA -0.068 nan 4.470 nan 0.000 0.282 390 S C -0.428 174.193 174.600 0.035 0.000 1.286 390 S CA 0.635 58.838 58.200 0.005 0.000 1.066 390 S CB 0.330 63.535 63.200 0.009 0.000 0.884 390 S HN 0.146 8.453 8.310 -0.005 0.000 0.491 391 A N 3.980 126.835 122.820 0.059 0.000 2.612 391 A HA 0.262 nan 4.320 nan 0.000 0.293 391 A C -3.063 174.597 177.584 0.126 0.000 1.075 391 A CA -1.629 50.484 52.037 0.128 0.000 0.680 391 A CB 0.566 19.722 19.000 0.260 0.000 1.279 391 A HN -0.090 8.085 8.150 0.041 0.000 0.411 392 P HA 0.119 nan 4.420 nan 0.000 0.272 392 P C -1.508 175.878 177.300 0.143 0.000 1.230 392 P CA -0.207 62.949 63.100 0.094 0.000 0.788 392 P CB 0.430 32.165 31.700 0.058 0.000 0.949 393 S N -1.609 114.151 115.700 0.101 0.000 2.625 393 S HA 0.502 nan 4.470 nan 0.000 0.271 393 S C -1.961 172.680 174.600 0.068 0.000 1.161 393 S CA -0.840 57.430 58.200 0.118 0.000 0.820 393 S CB 2.933 66.206 63.200 0.120 0.000 1.137 393 S HN -0.197 8.154 8.310 0.067 0.000 0.470 394 L N 0.483 121.750 121.223 0.074 0.000 2.388 394 L HA 0.321 nan 4.340 nan 0.000 0.264 394 L C -1.306 175.619 176.870 0.093 0.000 0.998 394 L CA -0.925 53.947 54.840 0.054 0.000 0.817 394 L CB 3.306 45.391 42.059 0.043 0.000 1.338 394 L HN 0.035 8.325 8.230 0.100 0.000 0.414 395 S N 0.692 116.474 115.700 0.136 0.000 2.579 395 S HA -0.016 nan 4.470 nan 0.000 0.275 395 S C 1.283 175.946 174.600 0.106 0.000 1.345 395 S CA -0.303 57.975 58.200 0.129 0.000 1.031 395 S CB 1.123 64.416 63.200 0.155 0.000 0.892 395 S HN 0.214 8.614 8.310 0.149 0.000 0.529 396 L N 2.264 123.522 121.223 0.059 0.000 2.127 396 L HA -0.285 nan 4.340 nan 0.000 0.211 396 L C 0.980 177.852 176.870 0.004 0.000 1.089 396 L CA 3.243 58.102 54.840 0.031 0.000 0.757 396 L CB -0.283 41.782 42.059 0.010 0.000 0.899 396 L HN 0.667 8.928 8.230 0.052 0.000 0.434 397 D N -3.865 116.520 120.400 -0.024 0.000 2.144 397 D HA -0.235 nan 4.640 nan 0.000 0.200 397 D C 2.837 179.071 176.300 -0.111 0.000 0.978 397 D CA 3.669 57.612 54.000 -0.094 0.000 0.833 397 D CB -0.874 39.828 40.800 -0.162 0.000 0.961 397 D HN 0.561 8.914 8.370 -0.013 0.010 0.470 398 H N 0.860 119.926 119.070 -0.007 0.000 2.395 398 H HA -0.155 nan 4.556 nan 0.000 0.299 398 H C 2.566 177.889 175.328 -0.008 0.000 1.070 398 H CA 3.489 59.533 56.048 -0.005 0.000 1.356 398 H CB 0.236 29.999 29.762 0.002 0.000 1.401 398 H HN -0.695 7.540 8.280 0.081 0.093 0.524 399 I N -0.645 119.992 120.570 0.112 0.000 2.202 399 I HA -0.539 nan 4.170 nan 0.000 0.242 399 I C 1.542 177.667 176.117 0.015 0.000 1.091 399 I CA 4.429 65.762 61.300 0.056 0.000 1.368 399 I CB 0.049 38.080 38.000 0.052 0.000 1.058 399 I HN -0.216 8.068 8.210 0.122 0.000 0.410 400 T N -2.186 112.362 114.554 -0.010 0.000 2.867 400 T HA -0.335 nan 4.350 nan 0.000 0.268 400 T C 1.789 176.468 174.700 -0.036 0.000 1.057 400 T CA 3.998 66.074 62.100 -0.039 0.000 1.136 400 T CB -0.768 68.063 68.868 -0.061 0.000 0.874 400 T HN 0.152 8.387 8.240 -0.008 0.000 0.466 401 K N 1.964 122.348 120.400 -0.026 0.000 2.057 401 K HA -0.330 nan 4.320 nan 0.000 0.206 401 K C 1.619 178.216 176.600 -0.006 0.000 1.050 401 K CA 3.135 59.410 56.287 -0.022 0.000 0.935 401 K CB -0.221 32.267 32.500 -0.021 0.000 0.715 401 K HN -0.555 7.672 8.250 -0.024 0.009 0.439 402 A N -0.267 122.561 122.820 0.012 0.000 1.933 402 A HA -0.220 nan 4.320 nan 0.000 0.218 402 A C 2.382 179.957 177.584 -0.016 0.000 1.175 402 A CA 3.019 55.060 52.037 0.008 0.000 0.628 402 A CB -0.752 18.259 19.000 0.018 0.000 0.814 402 A HN -0.076 8.015 8.150 0.027 0.075 0.444 403 L N -1.935 119.272 121.223 -0.028 0.000 2.093 403 L HA -0.311 nan 4.340 nan 0.000 0.208 403 L C 1.994 178.834 176.870 -0.049 0.000 1.085 403 L CA 2.890 57.700 54.840 -0.049 0.000 0.755 403 L CB -0.827 41.196 42.059 -0.059 0.000 0.904 403 L HN -0.101 8.116 8.230 -0.022 0.000 0.435 404 K N 0.091 120.466 120.400 -0.043 0.000 2.062 404 K HA -0.269 nan 4.320 nan 0.000 0.205 404 K C 2.563 179.145 176.600 -0.030 0.000 1.051 404 K CA 3.507 59.768 56.287 -0.042 0.000 0.941 404 K CB -0.107 32.368 32.500 -0.042 0.000 0.719 404 K HN -0.420 7.727 8.250 -0.040 0.079 0.440 405 I N -0.740 119.817 120.570 -0.021 0.000 2.226 405 I HA -0.501 nan 4.170 nan 0.000 0.245 405 I C 1.557 177.669 176.117 -0.010 0.000 1.100 405 I CA 3.562 64.857 61.300 -0.010 0.000 1.374 405 I CB -0.315 37.684 38.000 -0.002 0.000 1.057 405 I HN -0.167 8.031 8.210 -0.020 0.000 0.413 406 A N -0.794 122.014 122.820 -0.021 0.000 1.902 406 A HA -0.358 nan 4.320 nan 0.000 0.217 406 A C 1.766 179.334 177.584 -0.026 0.000 1.181 406 A CA 3.294 55.316 52.037 -0.026 0.000 0.623 406 A CB -1.099 17.874 19.000 -0.046 0.000 0.818 406 A HN 0.099 8.234 8.150 -0.025 0.000 0.443 407 A N -2.170 120.628 122.820 -0.037 0.000 1.902 407 A HA -0.265 nan 4.320 nan 0.000 0.217 407 A C 2.195 179.763 177.584 -0.027 0.000 1.181 407 A CA 3.151 55.164 52.037 -0.040 0.000 0.623 407 A CB -0.510 18.458 19.000 -0.052 0.000 0.818 407 A HN -0.343 7.781 8.150 -0.043 0.000 0.443 408 V N -2.042 117.859 119.914 -0.021 0.000 2.358 408 V HA -0.465 nan 4.120 nan 0.000 0.246 408 V C 2.233 178.330 176.094 0.005 0.000 1.047 408 V CA 4.854 67.144 62.300 -0.015 0.000 1.035 408 V CB -0.885 30.929 31.823 -0.014 0.000 0.658 408 V HN -0.042 8.135 8.190 -0.023 0.000 0.452 409 T N 0.950 115.525 114.554 0.035 0.000 2.788 409 T HA -0.290 nan 4.350 nan 0.000 0.268 409 T C 1.676 176.445 174.700 0.114 0.000 1.044 409 T CA 4.906 67.070 62.100 0.106 0.000 1.139 409 T CB -0.565 68.352 68.868 0.081 0.000 0.867 409 T HN 0.207 8.460 8.240 0.021 0.000 0.454 410 A N 0.080 122.927 122.820 0.046 0.000 2.014 410 A HA -0.135 nan 4.320 nan 0.000 0.218 410 A C 0.959 178.553 177.584 0.016 0.000 1.163 410 A CA 2.720 54.777 52.037 0.033 0.000 0.652 410 A CB -0.653 18.348 19.000 0.001 0.000 0.808 410 A HN -0.004 8.159 8.150 0.021 0.000 0.449 411 A N -2.689 120.127 122.820 -0.007 0.000 2.021 411 A HA -0.097 nan 4.320 nan 0.000 0.216 411 A C 1.484 179.034 177.584 -0.056 0.000 1.163 411 A CA 2.831 54.852 52.037 -0.027 0.000 0.676 411 A CB -0.050 18.930 19.000 -0.033 0.000 0.818 411 A HN -0.317 7.733 8.150 -0.007 0.096 0.453 412 V N -5.812 114.043 119.914 -0.098 0.000 3.174 412 V HA -0.145 nan 4.120 nan 0.000 0.254 412 V C 0.123 175.999 176.094 -0.365 0.000 1.120 412 V CA 1.654 63.805 62.300 -0.249 0.000 1.114 412 V CB -0.041 31.585 31.823 -0.329 0.000 0.756 412 V HN -0.539 7.616 8.190 -0.059 0.000 0.467 413 H N -2.592 116.473 119.070 -0.007 0.000 2.782 413 H HA 0.207 nan 4.556 nan 0.000 0.347 413 H C -0.370 174.955 175.328 -0.004 0.000 1.038 413 H CA -1.071 54.974 56.048 -0.005 0.000 1.255 413 H CB 2.134 31.892 29.762 -0.007 0.000 1.623 413 H HN -0.528 7.778 8.280 0.044 0.000 0.525 414 E N 2.234 122.501 120.200 0.111 0.000 2.170 414 E HA -0.196 nan 4.350 nan 0.000 0.191 414 E C 0.228 176.861 176.600 0.056 0.000 0.981 414 E CA 1.098 57.537 56.400 0.066 0.000 0.830 414 E CB -0.028 29.699 29.700 0.045 0.000 0.775 414 E HN 0.698 9.112 8.360 0.091 0.000 0.470 415 D N -0.242 120.195 120.400 0.062 0.000 2.193 415 D HA 0.107 nan 4.640 nan 0.000 0.249 415 D C -0.833 175.467 176.300 -0.000 0.000 1.034 415 D CA -0.509 53.507 54.000 0.026 0.000 0.902 415 D CB 0.901 41.715 40.800 0.024 0.000 1.182 415 D HN -0.366 8.062 8.370 0.097 0.000 0.436 416 D N -0.631 119.756 120.400 -0.023 0.000 2.387 416 D HA 0.041 nan 4.640 nan 0.000 0.255 416 D C -0.272 175.992 176.300 -0.061 0.000 1.081 416 D CA -0.901 53.071 54.000 -0.048 0.000 0.994 416 D CB 2.340 43.115 40.800 -0.041 0.000 1.127 416 D HN -0.023 8.335 8.370 -0.019 0.000 0.513 417 I N -0.898 119.627 120.570 -0.075 0.000 2.945 417 I HA -0.130 nan 4.170 nan 0.000 0.292 417 I C -0.499 175.591 176.117 -0.045 0.000 1.093 417 I CA -0.945 60.316 61.300 -0.065 0.000 1.336 417 I CB 1.486 39.438 38.000 -0.081 0.000 1.435 417 I HN -0.074 8.085 8.210 -0.085 0.000 0.593 418 E N 5.530 125.709 120.200 -0.034 0.000 2.183 418 E HA 0.221 nan 4.350 nan 0.000 0.250 418 E C -1.547 175.043 176.600 -0.017 0.000 0.901 418 E CA -0.586 55.798 56.400 -0.026 0.000 0.741 418 E CB 0.785 nan 29.700 nan 0.000 1.182 418 E HN 0.247 8.587 8.360 -0.034 0.000 0.425 419 T N 2.843 117.392 114.554 -0.009 0.000 3.071 419 T HA 0.307 nan 4.350 nan 0.000 0.311 419 T C -1.915 172.794 174.700 0.015 0.000 1.042 419 T CA -0.341 61.759 62.100 -0.001 0.000 1.028 419 T CB 1.732 70.596 68.868 -0.007 0.000 1.068 419 T HN 0.286 8.521 8.240 -0.009 0.000 0.451 420 G N 0.000 108.815 108.800 0.024 0.000 5.446 420 G HA2 0.000 nan 3.960 nan 0.000 0.244 420 G HA3 0.000 nan 3.960 nan 0.000 0.244 420 G CA 0.000 45.128 45.100 0.047 0.000 0.502 420 G HN 0.000 8.301 8.290 0.018 0.000 0.925