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 1t0j_1_B DATA FIRST_RESID 210 DATA SEQUENCE FXXXXXXTPP YDVVPSMRPV VLVGPSLKGY EVTDMMQKAL FDFLKHRFEG DATA SEQUENCE RISITRVTAD ISLAKXXXXX XXXXXAIIER SNTRSSLAEV QSEIERIFEL DATA SEQUENCE ARTLQLVVLD ADTINHPAQL SKTSLAPIIV YVKISSPKVL QRLIKSRXXX DATA SEQUENCE XXXHLNVQMV AADKLAQCPP QESFDVILDE NQLEDACEHL ADYLEAYWKA DATA SEQUENCE THPPSSNXXX XXXXRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 210 F HA 0.000 nan 4.527 nan 0.000 0.279 210 F C 0.000 175.797 175.800 -0.004 0.000 0.967 210 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 210 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 218 P HA 0.299 nan 4.420 nan 0.000 0.264 218 P C -1.961 175.282 177.300 -0.096 0.000 1.193 218 P CA -0.613 62.456 63.100 -0.052 0.000 0.763 218 P CB 0.772 32.463 31.700 -0.015 0.000 0.810 219 P HA -0.020 nan 4.420 nan 0.000 0.225 219 P C -0.448 176.656 177.300 -0.326 0.000 1.156 219 P CA 1.063 63.950 63.100 -0.356 0.000 0.787 219 P CB 0.178 31.514 31.700 -0.607 0.000 0.802 220 Y N 0.015 120.319 120.300 0.008 0.000 2.406 220 Y HA 0.431 4.945 4.550 -0.060 0.000 0.340 220 Y C -0.140 175.764 175.900 0.007 0.000 0.975 220 Y CA -2.029 56.075 58.100 0.007 0.000 1.056 220 Y CB 1.111 39.572 38.460 0.002 0.000 1.210 220 Y HN -0.253 nan 8.280 nan 0.000 0.448 221 D N 1.840 122.348 120.400 0.179 0.000 2.217 221 D HA 0.404 5.010 4.640 -0.057 0.000 0.243 221 D C -0.589 175.777 176.300 0.110 0.000 1.054 221 D CA -0.437 53.632 54.000 0.115 0.000 0.838 221 D CB 2.368 43.222 40.800 0.091 0.000 1.162 221 D HN 0.167 nan 8.370 nan 0.000 0.472 222 V N 2.643 122.619 119.914 0.103 0.000 2.508 222 V HA 0.300 4.385 4.120 -0.057 0.000 0.281 222 V C 0.629 176.882 176.094 0.265 0.000 1.041 222 V CA -0.238 62.138 62.300 0.128 0.000 1.016 222 V CB 0.830 32.699 31.823 0.076 0.000 0.984 222 V HN 0.407 nan 8.190 nan 0.000 0.478 223 V N 3.647 123.684 119.914 0.206 0.000 3.141 223 V HA 0.763 4.849 4.120 -0.057 0.000 0.312 223 V C -2.835 173.092 176.094 -0.277 0.000 1.157 223 V CA -2.900 59.431 62.300 0.052 0.000 1.041 223 V CB 1.922 33.733 31.823 -0.019 0.000 1.071 223 V HN 0.624 nan 8.190 nan 0.000 0.441 224 P HA 0.284 nan 4.420 nan 0.000 0.269 224 P C 0.714 177.850 177.300 -0.272 0.000 1.209 224 P CA 0.166 62.806 63.100 -0.765 0.000 0.776 224 P CB 0.784 32.025 31.700 -0.764 0.000 0.876 225 S N 0.682 116.284 115.700 -0.163 0.000 2.423 225 S HA -0.004 4.432 4.470 -0.057 0.000 0.231 225 S C 0.824 175.382 174.600 -0.070 0.000 1.014 225 S CA 1.209 59.350 58.200 -0.099 0.000 0.965 225 S CB -0.245 62.902 63.200 -0.089 0.000 0.785 225 S HN 0.432 nan 8.310 nan 0.000 0.495 226 M N 1.559 121.133 119.600 -0.043 0.000 2.190 226 M HA 0.363 4.808 4.480 -0.057 0.000 0.312 226 M C -0.524 175.810 176.300 0.056 0.000 0.990 226 M CA -0.205 55.148 55.300 0.090 0.000 0.927 226 M CB 1.501 34.164 32.600 0.106 0.000 1.571 226 M HN -0.055 nan 8.290 nan 0.000 0.427 227 R N 3.700 124.267 120.500 0.112 0.000 2.458 227 R HA 0.174 4.479 4.340 -0.057 0.000 0.303 227 R C -2.110 174.157 176.300 -0.056 0.000 1.013 227 R CA -1.100 54.973 56.100 -0.044 0.000 1.026 227 R CB -0.235 29.995 30.300 -0.118 0.000 0.948 227 R HN 0.313 nan 8.270 nan 0.000 0.417 228 P HA 0.013 nan 4.420 nan 0.000 0.276 228 P C -0.372 176.913 177.300 -0.026 0.000 1.235 228 P CA -0.137 62.944 63.100 -0.033 0.000 0.772 228 P CB 0.875 32.552 31.700 -0.038 0.000 0.871 229 V N 4.801 124.715 119.914 0.000 0.000 2.488 229 V HA 0.152 4.237 4.120 -0.057 0.000 0.277 229 V C 0.622 176.751 176.094 0.058 0.000 1.046 229 V CA -0.079 62.229 62.300 0.013 0.000 0.986 229 V CB 1.231 33.072 31.823 0.030 0.000 0.989 229 V HN 0.294 nan 8.190 nan 0.000 0.475 230 V N 6.480 126.421 119.914 0.046 0.000 2.588 230 V HA 0.452 4.538 4.120 -0.057 0.000 0.304 230 V C -0.508 175.623 176.094 0.062 0.000 1.042 230 V CA -0.683 61.663 62.300 0.077 0.000 0.877 230 V CB 1.879 33.734 31.823 0.053 0.000 0.996 230 V HN 0.575 nan 8.190 nan 0.000 0.425 231 L N 5.801 127.078 121.223 0.090 0.000 2.289 231 L HA 0.720 5.026 4.340 -0.057 0.000 0.285 231 L C -0.124 176.770 176.870 0.040 0.000 1.049 231 L CA 0.028 54.879 54.840 0.017 0.000 0.804 231 L CB 1.804 43.815 42.059 -0.080 0.000 1.195 231 L HN 0.618 nan 8.230 nan 0.000 0.428 232 V N 0.662 120.591 119.914 0.025 0.000 2.823 232 V HA 1.078 5.164 4.120 -0.057 0.000 0.312 232 V C 0.136 176.264 176.094 0.057 0.000 1.072 232 V CA -0.173 62.150 62.300 0.039 0.000 0.937 232 V CB 1.063 32.899 31.823 0.022 0.000 1.013 232 V HN 1.112 nan 8.190 nan 0.000 0.430 233 G N 4.156 112.999 108.800 0.071 0.000 2.756 233 G HA2 -0.051 3.875 3.960 -0.057 0.000 0.678 233 G HA3 -0.051 3.875 3.960 -0.057 0.000 0.678 233 G C -1.933 172.994 174.900 0.045 0.000 1.349 233 G CA -0.100 45.061 45.100 0.102 0.000 0.847 233 G HN 0.768 nan 8.290 nan 0.000 0.548 234 P HA 0.079 nan 4.420 nan 0.000 0.221 234 P C 1.113 178.459 177.300 0.075 0.000 1.150 234 P CA 1.898 65.028 63.100 0.050 0.000 0.800 234 P CB 0.403 32.104 31.700 0.001 0.000 0.787 235 S N -2.024 113.714 115.700 0.063 0.000 3.923 235 S HA 0.463 4.898 4.470 -0.057 0.000 0.280 235 S C -0.890 173.763 174.600 0.089 0.000 1.070 235 S CA -0.675 57.562 58.200 0.061 0.000 1.300 235 S CB -0.322 62.895 63.200 0.027 0.000 1.322 235 S HN -0.155 nan 8.310 nan 0.000 0.762 236 L N 2.105 123.395 121.223 0.112 0.000 2.350 236 L HA 0.470 4.776 4.340 -0.057 0.000 0.275 236 L C 0.048 177.068 176.870 0.249 0.000 1.099 236 L CA -0.455 54.501 54.840 0.193 0.000 0.808 236 L CB 0.983 43.206 42.059 0.272 0.000 1.149 236 L HN 0.554 nan 8.230 nan 0.000 0.442 237 K N 0.850 121.352 120.400 0.170 0.000 2.180 237 K HA 0.313 4.598 4.320 -0.057 0.000 0.251 237 K C 0.967 177.589 176.600 0.036 0.000 1.014 237 K CA 0.682 57.035 56.287 0.110 0.000 0.913 237 K CB 0.532 33.081 32.500 0.081 0.000 1.008 237 K HN 0.830 nan 8.250 nan 0.000 0.490 238 G N 0.246 109.013 108.800 -0.055 0.000 2.234 238 G HA2 -0.274 3.652 3.960 -0.057 0.000 0.260 238 G HA3 -0.274 3.652 3.960 -0.057 0.000 0.260 238 G C -0.529 174.126 174.900 -0.408 0.000 0.987 238 G CA 0.141 45.089 45.100 -0.255 0.000 0.625 238 G HN 0.486 nan 8.290 nan 0.000 0.532 239 Y N 0.052 120.346 120.300 -0.011 0.000 2.528 239 Y HA 0.596 5.111 4.550 -0.059 0.000 0.335 239 Y C 1.483 177.385 175.900 0.004 0.000 1.093 239 Y CA -0.548 57.543 58.100 -0.014 0.000 1.134 239 Y CB 1.045 39.496 38.460 -0.013 0.000 1.253 239 Y HN 0.069 nan 8.280 nan 0.000 0.478 240 E N 0.345 120.645 120.200 0.167 0.000 2.150 240 E HA -0.124 4.192 4.350 -0.057 0.000 0.193 240 E C 1.707 178.355 176.600 0.081 0.000 0.985 240 E CA 1.179 57.635 56.400 0.094 0.000 0.814 240 E CB 0.043 29.787 29.700 0.073 0.000 0.752 240 E HN 0.480 nan 8.360 nan 0.000 0.466 241 V N 0.959 120.924 119.914 0.086 0.000 2.307 241 V HA -0.223 3.862 4.120 -0.057 0.000 0.245 241 V C 2.282 178.404 176.094 0.047 0.000 1.045 241 V CA 2.085 64.416 62.300 0.051 0.000 1.024 241 V CB -0.542 31.302 31.823 0.035 0.000 0.651 241 V HN 0.307 nan 8.190 nan 0.000 0.449 242 T N -0.476 114.121 114.554 0.071 0.000 2.737 242 T HA -0.167 4.149 4.350 -0.057 0.000 0.265 242 T C 1.680 176.415 174.700 0.058 0.000 1.038 242 T CA 1.603 63.741 62.100 0.062 0.000 1.144 242 T CB -0.363 68.561 68.868 0.093 0.000 0.866 242 T HN 0.441 nan 8.240 nan 0.000 0.434 243 D N 1.125 121.572 120.400 0.078 0.000 2.117 243 D HA -0.031 4.575 4.640 -0.057 0.000 0.197 243 D C 2.094 178.435 176.300 0.068 0.000 0.987 243 D CA 1.091 55.137 54.000 0.077 0.000 0.829 243 D CB -0.251 40.588 40.800 0.065 0.000 0.961 243 D HN 0.388 nan 8.370 nan 0.000 0.460 244 M N -0.570 119.061 119.600 0.051 0.000 2.200 244 M HA -0.025 4.420 4.480 -0.057 0.000 0.265 244 M C 2.322 178.634 176.300 0.019 0.000 1.066 244 M CA 0.885 56.209 55.300 0.040 0.000 1.127 244 M CB -0.194 32.426 32.600 0.033 0.000 1.379 244 M HN -0.003 nan 8.290 nan 0.000 0.420 245 M N -0.104 119.497 119.600 0.001 0.000 2.132 245 M HA -0.217 4.229 4.480 -0.057 0.000 0.263 245 M C 2.192 178.447 176.300 -0.076 0.000 1.065 245 M CA 1.761 57.041 55.300 -0.033 0.000 1.122 245 M CB -0.375 32.202 32.600 -0.039 0.000 1.365 245 M HN 0.298 nan 8.290 nan 0.000 0.411 246 Q N -0.074 119.672 119.800 -0.090 0.000 2.119 246 Q HA -0.216 4.090 4.340 -0.057 0.000 0.201 246 Q C 2.013 177.864 176.000 -0.248 0.000 0.972 246 Q CA 1.357 57.011 55.803 -0.248 0.000 0.847 246 Q CB -0.215 28.413 28.738 -0.184 0.000 0.903 246 Q HN 0.451 nan 8.270 nan 0.000 0.433 247 K N 0.828 121.248 120.400 0.033 0.000 2.057 247 K HA -0.159 4.127 4.320 -0.057 0.000 0.207 247 K C 2.050 178.726 176.600 0.126 0.000 1.049 247 K CA 1.232 57.631 56.287 0.187 0.000 0.931 247 K CB -0.175 32.418 32.500 0.156 0.000 0.714 247 K HN 0.149 nan 8.250 nan 0.000 0.440 248 A N 1.205 124.056 122.820 0.052 0.000 1.940 248 A HA -0.140 4.145 4.320 -0.057 0.000 0.219 248 A C 2.115 179.747 177.584 0.080 0.000 1.176 248 A CA 1.503 53.576 52.037 0.060 0.000 0.631 248 A CB -0.619 18.391 19.000 0.015 0.000 0.814 248 A HN 0.349 nan 8.150 nan 0.000 0.446 249 L N -2.116 119.092 121.223 -0.025 0.000 2.056 249 L HA -0.132 4.174 4.340 -0.057 0.000 0.207 249 L C 2.466 179.410 176.870 0.123 0.000 1.078 249 L CA 1.097 55.929 54.840 -0.014 0.000 0.749 249 L CB -0.593 41.345 42.059 -0.202 0.000 0.901 249 L HN 0.337 nan 8.230 nan 0.000 0.433 250 F N 0.577 120.611 119.950 0.141 0.000 2.102 250 F HA -0.224 4.264 4.527 -0.066 0.000 0.298 250 F C 2.349 178.239 175.800 0.149 0.000 1.105 250 F CA 1.163 59.240 58.000 0.128 0.000 1.239 250 F CB -0.875 38.174 39.000 0.082 0.000 0.991 250 F HN 0.112 nan 8.300 nan 0.000 0.474 251 D N -0.412 120.188 120.400 0.333 0.000 2.133 251 D HA -0.237 4.369 4.640 -0.057 0.000 0.195 251 D C 2.114 178.602 176.300 0.314 0.000 0.997 251 D CA 1.262 55.411 54.000 0.249 0.000 0.840 251 D CB -0.765 40.144 40.800 0.181 0.000 0.947 251 D HN 0.269 nan 8.370 nan 0.000 0.452 252 F N 1.120 121.198 119.950 0.212 0.000 2.084 252 F HA -0.102 4.388 4.527 -0.062 0.000 0.296 252 F C 2.105 178.035 175.800 0.216 0.000 1.111 252 F CA 1.097 59.260 58.000 0.273 0.000 1.224 252 F CB -0.378 38.714 39.000 0.153 0.000 0.991 252 F HN -0.113 nan 8.300 nan 0.000 0.471 253 L N 0.441 121.778 121.223 0.190 0.000 2.043 253 L HA -0.285 4.020 4.340 -0.057 0.000 0.212 253 L C 2.586 179.499 176.870 0.071 0.000 1.075 253 L CA 1.744 56.671 54.840 0.144 0.000 0.752 253 L CB -0.852 41.392 42.059 0.308 0.000 0.891 253 L HN 0.139 nan 8.230 nan 0.000 0.432 254 K N -0.508 119.965 120.400 0.122 0.000 2.074 254 K HA -0.259 4.027 4.320 -0.057 0.000 0.209 254 K C 2.063 178.694 176.600 0.050 0.000 1.048 254 K CA 2.256 58.602 56.287 0.100 0.000 0.926 254 K CB -0.188 32.382 32.500 0.118 0.000 0.713 254 K HN 0.620 nan 8.250 nan 0.000 0.444 255 H N -1.553 117.442 119.070 -0.124 0.000 2.451 255 H HA 0.108 4.630 4.556 -0.056 0.000 0.294 255 H C 2.026 177.173 175.328 -0.302 0.000 1.028 255 H CA 0.495 56.441 56.048 -0.170 0.000 1.349 255 H CB 0.030 29.720 29.762 -0.120 0.000 1.444 255 H HN -0.124 nan 8.280 nan 0.000 0.538 256 R N 0.247 120.125 120.500 -1.037 0.000 2.152 256 R HA -0.000 4.305 4.340 -0.057 0.000 0.232 256 R C 0.183 175.930 176.300 -0.922 0.000 1.117 256 R CA 1.237 56.662 56.100 -1.126 0.000 0.981 256 R CB -0.496 28.868 30.300 -1.560 0.000 0.870 256 R HN 0.438 nan 8.270 nan 0.000 0.451 257 F N 0.719 120.456 119.950 -0.356 0.000 2.772 257 F HA 0.325 4.828 4.527 -0.040 0.000 0.302 257 F C 0.008 175.683 175.800 -0.209 0.000 1.136 257 F CA -0.725 57.113 58.000 -0.270 0.000 1.322 257 F CB -0.009 38.876 39.000 -0.192 0.000 0.967 257 F HN -0.021 nan 8.300 nan 0.000 0.513 258 E N 0.622 120.754 120.200 -0.113 0.000 2.558 258 E HA 0.216 4.532 4.350 -0.057 0.000 0.255 258 E C 1.367 177.930 176.600 -0.062 0.000 0.968 258 E CA 1.132 57.495 56.400 -0.061 0.000 0.939 258 E CB 0.354 30.011 29.700 -0.072 0.000 0.921 258 E HN 0.652 nan 8.360 nan 0.000 0.477 259 G N 4.763 113.551 108.800 -0.020 0.000 2.199 259 G HA2 -0.317 3.609 3.960 -0.057 0.000 0.254 259 G HA3 -0.317 3.609 3.960 -0.057 0.000 0.254 259 G C 0.793 175.695 174.900 0.003 0.000 0.982 259 G CA 0.505 45.599 45.100 -0.011 0.000 0.632 259 G HN 0.651 nan 8.290 nan 0.000 0.529 260 R N -0.831 119.658 120.500 -0.018 0.000 2.535 260 R HA 0.570 4.876 4.340 -0.057 0.000 0.323 260 R C 0.316 176.687 176.300 0.118 0.000 0.979 260 R CA 0.047 56.143 56.100 -0.007 0.000 1.120 260 R CB 1.137 31.181 30.300 -0.427 0.000 1.306 260 R HN 0.459 nan 8.270 nan 0.000 0.540 261 I N 0.315 120.943 120.570 0.097 0.000 2.769 261 I HA 0.310 4.445 4.170 -0.057 0.000 0.298 261 I C -1.209 174.954 176.117 0.077 0.000 1.128 261 I CA -0.639 60.718 61.300 0.095 0.000 1.031 261 I CB 2.553 40.607 38.000 0.090 0.000 1.235 261 I HN -0.133 nan 8.210 nan 0.000 0.423 262 S N 7.297 123.037 115.700 0.067 0.000 2.707 262 S HA 0.582 5.018 4.470 -0.057 0.000 0.312 262 S C -0.576 174.038 174.600 0.023 0.000 1.116 262 S CA -0.428 57.798 58.200 0.043 0.000 1.078 262 S CB 0.896 64.123 63.200 0.045 0.000 0.997 262 S HN 0.341 nan 8.310 nan 0.000 0.477 263 I N 2.969 123.539 120.570 -0.000 0.000 2.312 263 I HA 0.387 4.522 4.170 -0.057 0.000 0.290 263 I C 0.236 176.298 176.117 -0.093 0.000 1.008 263 I CA -0.155 61.112 61.300 -0.054 0.000 1.226 263 I CB 1.543 39.501 38.000 -0.070 0.000 1.371 263 I HN 0.427 nan 8.210 nan 0.000 0.468 264 T N 5.688 120.179 114.554 -0.105 0.000 2.886 264 T HA 0.424 4.739 4.350 -0.057 0.000 0.292 264 T C -0.430 174.200 174.700 -0.115 0.000 1.012 264 T CA -0.698 61.350 62.100 -0.087 0.000 0.982 264 T CB 1.384 70.229 68.868 -0.038 0.000 1.018 264 T HN 0.539 nan 8.240 nan 0.000 0.451 265 R N 2.992 123.429 120.500 -0.104 0.000 2.442 265 R HA 0.499 4.805 4.340 -0.057 0.000 0.291 265 R C -1.152 175.120 176.300 -0.048 0.000 1.069 265 R CA -0.005 56.040 56.100 -0.091 0.000 1.022 265 R CB 0.204 30.460 30.300 -0.073 0.000 0.976 265 R HN 0.424 nan 8.270 nan 0.000 0.443 266 V N 5.427 125.321 119.914 -0.033 0.000 2.325 266 V HA 0.169 4.255 4.120 -0.057 0.000 0.280 266 V C 0.959 177.051 176.094 -0.004 0.000 1.016 266 V CA -0.152 62.142 62.300 -0.010 0.000 0.818 266 V CB 1.095 32.920 31.823 0.004 0.000 1.019 266 V HN 1.102 nan 8.190 nan 0.000 0.434 267 T N 1.227 115.777 114.554 -0.005 0.000 3.035 267 T HA 0.217 4.533 4.350 -0.057 0.000 0.259 267 T C 1.010 175.712 174.700 0.003 0.000 1.078 267 T CA 0.664 62.762 62.100 -0.003 0.000 1.132 267 T CB 0.261 69.124 68.868 -0.008 0.000 0.900 267 T HN 0.747 nan 8.240 nan 0.000 0.480 268 A N 1.960 124.783 122.820 0.006 0.000 2.425 268 A HA 0.354 4.640 4.320 -0.057 0.000 0.242 268 A C 0.246 177.838 177.584 0.015 0.000 1.077 268 A CA -0.337 51.706 52.037 0.009 0.000 0.781 268 A CB -0.105 18.902 19.000 0.011 0.000 1.020 268 A HN 0.333 nan 8.150 nan 0.000 0.494 269 D N 1.855 122.264 120.400 0.015 0.000 2.517 269 D HA 0.203 4.809 4.640 -0.057 0.000 0.220 269 D C 1.200 177.514 176.300 0.023 0.000 1.158 269 D CA -0.310 53.701 54.000 0.019 0.000 0.992 269 D CB -0.374 40.436 40.800 0.016 0.000 1.058 269 D HN 0.429 nan 8.370 nan 0.000 0.516 270 I N 0.348 120.935 120.570 0.028 0.000 3.083 270 I HA -0.127 4.009 4.170 -0.057 0.000 0.273 270 I C 1.800 177.938 176.117 0.035 0.000 1.297 270 I CA 0.510 61.831 61.300 0.034 0.000 1.452 270 I CB -0.442 37.583 38.000 0.041 0.000 1.078 270 I HN 0.173 nan 8.210 nan 0.000 0.484 271 S N 2.039 117.758 115.700 0.032 0.000 2.440 271 S HA -0.074 4.362 4.470 -0.057 0.000 0.238 271 S C 1.782 176.396 174.600 0.024 0.000 1.010 271 S CA 0.921 59.139 58.200 0.030 0.000 0.972 271 S CB -0.818 62.400 63.200 0.030 0.000 0.774 271 S HN 0.660 nan 8.310 nan 0.000 0.501 272 L N 1.104 122.340 121.223 0.022 0.000 2.599 272 L HA 0.324 4.630 4.340 -0.057 0.000 0.230 272 L C 1.405 178.286 176.870 0.018 0.000 1.141 272 L CA -0.007 54.843 54.840 0.017 0.000 0.877 272 L CB -0.736 41.331 42.059 0.013 0.000 1.009 272 L HN 0.354 nan 8.230 nan 0.000 0.447 273 A N 1.027 123.862 122.820 0.025 0.000 2.462 273 A HA 0.531 4.816 4.320 -0.057 0.000 0.243 273 A C 0.348 177.947 177.584 0.026 0.000 1.076 273 A CA 0.308 52.362 52.037 0.028 0.000 0.773 273 A CB 0.218 19.246 19.000 0.046 0.000 1.010 273 A HN 0.247 nan 8.150 nan 0.000 0.493 286 I N 2.238 122.807 120.570 -0.003 0.000 2.634 286 I HA 0.162 4.298 4.170 -0.057 0.000 0.284 286 I C 0.581 176.696 176.117 -0.003 0.000 1.124 286 I CA 0.044 61.343 61.300 -0.002 0.000 1.417 286 I CB 0.943 38.942 38.000 -0.002 0.000 1.396 286 I HN 0.490 nan 8.210 nan 0.000 0.571 287 I N 5.536 126.104 120.570 -0.003 0.000 2.533 287 I HA 0.004 4.140 4.170 -0.057 0.000 0.284 287 I C 0.922 177.037 176.117 -0.003 0.000 1.109 287 I CA -0.146 61.152 61.300 -0.003 0.000 1.412 287 I CB 0.176 38.174 38.000 -0.003 0.000 1.396 287 I HN 0.453 nan 8.210 nan 0.000 0.543 288 E N 7.858 128.056 120.200 -0.003 0.000 2.366 288 E HA 0.228 4.544 4.350 -0.057 0.000 0.266 288 E C -0.376 176.223 176.600 -0.002 0.000 1.015 288 E CA 0.167 56.566 56.400 -0.002 0.000 0.906 288 E CB 0.921 30.619 29.700 -0.002 0.000 0.979 288 E HN 0.509 nan 8.360 nan 0.000 0.443 289 R N 0.935 121.435 120.500 -0.001 0.000 2.905 289 R HA 0.413 4.718 4.340 -0.057 0.000 0.260 289 R C -0.494 175.807 176.300 0.001 0.000 1.086 289 R CA -0.778 55.322 56.100 -0.000 0.000 0.978 289 R CB 1.953 32.252 30.300 -0.001 0.000 1.215 289 R HN 0.400 nan 8.270 nan 0.000 0.480 290 S N -0.461 115.240 115.700 0.001 0.000 2.565 290 S HA 0.242 4.678 4.470 -0.057 0.000 0.290 290 S C -0.081 174.520 174.600 0.002 0.000 1.150 290 S CA -0.643 57.558 58.200 0.002 0.000 1.058 290 S CB 0.874 64.076 63.200 0.003 0.000 1.032 290 S HN 0.639 nan 8.310 nan 0.000 0.510 291 N N 1.164 119.865 118.700 0.003 0.000 2.270 291 N HA 0.140 4.846 4.740 -0.057 0.000 0.198 291 N C 0.066 175.579 175.510 0.004 0.000 1.117 291 N CA 0.016 53.067 53.050 0.003 0.000 0.845 291 N CB 0.671 39.160 38.487 0.003 0.000 0.980 291 N HN 0.724 nan 8.380 nan 0.000 0.486 292 T N -3.022 111.535 114.554 0.004 0.000 2.870 292 T HA 0.346 4.661 4.350 -0.057 0.000 0.277 292 T C 1.025 175.727 174.700 0.003 0.000 1.000 292 T CA -0.793 61.310 62.100 0.004 0.000 0.982 292 T CB 1.530 70.401 68.868 0.005 0.000 1.249 292 T HN -0.139 nan 8.240 nan 0.000 0.589 293 R N -0.036 120.466 120.500 0.003 0.000 2.237 293 R HA 0.088 4.393 4.340 -0.057 0.000 0.219 293 R C 0.895 177.196 176.300 0.002 0.000 1.080 293 R CA 0.328 56.429 56.100 0.001 0.000 0.995 293 R CB -0.231 30.070 30.300 0.000 0.000 0.875 293 R HN 0.515 nan 8.270 nan 0.000 0.462 294 S N 1.731 117.433 115.700 0.003 0.000 2.400 294 S HA 0.111 4.547 4.470 -0.057 0.000 0.295 294 S C 0.149 174.752 174.600 0.004 0.000 1.113 294 S CA -0.675 57.528 58.200 0.004 0.000 1.064 294 S CB 0.559 63.763 63.200 0.006 0.000 0.990 294 S HN 0.300 nan 8.310 nan 0.000 0.502 295 S N 5.389 121.091 115.700 0.003 0.000 2.603 295 S HA 0.312 4.747 4.470 -0.057 0.000 0.268 295 S C 1.517 176.119 174.600 0.003 0.000 1.317 295 S CA -0.861 57.341 58.200 0.002 0.000 1.012 295 S CB 0.456 63.656 63.200 0.001 0.000 0.926 295 S HN 0.703 nan 8.310 nan 0.000 0.539 296 L N 0.988 122.212 121.223 0.002 0.000 2.131 296 L HA -0.077 4.228 4.340 -0.057 0.000 0.210 296 L C 2.927 179.797 176.870 -0.001 0.000 1.092 296 L CA 1.446 56.287 54.840 0.001 0.000 0.759 296 L CB -1.205 40.853 42.059 -0.000 0.000 0.903 296 L HN 0.922 nan 8.230 nan 0.000 0.435 297 A N 0.155 122.974 122.820 -0.002 0.000 1.897 297 A HA -0.222 4.064 4.320 -0.057 0.000 0.215 297 A C 2.323 179.905 177.584 -0.002 0.000 1.181 297 A CA 1.573 53.608 52.037 -0.004 0.000 0.620 297 A CB -0.413 18.584 19.000 -0.005 0.000 0.821 297 A HN 0.474 nan 8.150 nan 0.000 0.443 298 E N -0.014 120.186 120.200 0.001 0.000 2.072 298 E HA -0.128 4.187 4.350 -0.057 0.000 0.191 298 E C 1.839 178.443 176.600 0.007 0.000 0.985 298 E CA 1.448 57.849 56.400 0.003 0.000 0.801 298 E CB -0.142 29.560 29.700 0.003 0.000 0.750 298 E HN 0.284 nan 8.360 nan 0.000 0.452 299 V N 1.206 121.125 119.914 0.008 0.000 2.295 299 V HA -0.284 3.802 4.120 -0.057 0.000 0.246 299 V C 2.615 178.718 176.094 0.015 0.000 1.049 299 V CA 2.207 64.516 62.300 0.014 0.000 1.024 299 V CB -0.692 31.140 31.823 0.014 0.000 0.648 299 V HN 0.333 nan 8.190 nan 0.000 0.447 300 Q N 0.285 120.087 119.800 0.005 0.000 2.096 300 Q HA -0.211 4.094 4.340 -0.057 0.000 0.204 300 Q C 2.429 178.425 176.000 -0.006 0.000 0.982 300 Q CA 2.416 58.216 55.803 -0.006 0.000 0.850 300 Q CB -0.749 27.978 28.738 -0.019 0.000 0.901 300 Q HN 0.573 nan 8.270 nan 0.000 0.422 301 S N -0.622 115.077 115.700 -0.001 0.000 2.370 301 S HA -0.181 4.255 4.470 -0.057 0.000 0.226 301 S C 1.700 176.310 174.600 0.017 0.000 1.033 301 S CA 1.398 59.599 58.200 0.002 0.000 1.011 301 S CB -0.297 62.905 63.200 0.002 0.000 0.852 301 S HN 0.458 nan 8.310 nan 0.000 0.457 302 E N 0.794 121.008 120.200 0.024 0.000 2.106 302 E HA -0.061 4.254 4.350 -0.057 0.000 0.192 302 E C 2.171 178.811 176.600 0.067 0.000 0.984 302 E CA 0.727 57.149 56.400 0.037 0.000 0.806 302 E CB -0.349 29.370 29.700 0.030 0.000 0.750 302 E HN 0.478 nan 8.360 nan 0.000 0.458 303 I N 1.570 122.185 120.570 0.075 0.000 2.163 303 I HA -0.244 3.891 4.170 -0.057 0.000 0.243 303 I C 2.154 178.382 176.117 0.185 0.000 1.085 303 I CA 1.320 62.706 61.300 0.143 0.000 1.347 303 I CB -1.165 36.896 38.000 0.102 0.000 1.044 303 I HN 0.155 nan 8.210 nan 0.000 0.408 304 E N 0.063 120.295 120.200 0.054 0.000 2.110 304 E HA -0.236 4.080 4.350 -0.057 0.000 0.193 304 E C 2.339 179.000 176.600 0.102 0.000 0.988 304 E CA 0.865 57.282 56.400 0.029 0.000 0.804 304 E CB -0.156 29.521 29.700 -0.038 0.000 0.745 304 E HN 0.352 nan 8.360 nan 0.000 0.458 305 R N 0.739 121.288 120.500 0.082 0.000 2.096 305 R HA -0.141 4.165 4.340 -0.057 0.000 0.235 305 R C 2.221 178.579 176.300 0.097 0.000 1.127 305 R CA 1.110 57.254 56.100 0.073 0.000 0.968 305 R CB -0.126 30.202 30.300 0.047 0.000 0.861 305 R HN 0.144 nan 8.270 nan 0.000 0.440 306 I N -0.142 120.503 120.570 0.125 0.000 2.202 306 I HA -0.267 3.869 4.170 -0.057 0.000 0.242 306 I C 1.800 177.979 176.117 0.103 0.000 1.091 306 I CA 1.180 62.538 61.300 0.098 0.000 1.368 306 I CB -0.276 37.775 38.000 0.085 0.000 1.058 306 I HN 0.100 nan 8.210 nan 0.000 0.410 307 F N 1.166 121.119 119.950 0.005 0.000 2.095 307 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 307 F C 2.627 178.427 175.800 -0.000 0.000 1.104 307 F CA 2.008 60.008 58.000 0.000 0.000 1.232 307 F CB -0.515 38.480 39.000 -0.008 0.000 0.987 307 F HN 0.067 nan 8.300 nan 0.000 0.475 308 E N 0.175 120.495 120.200 0.201 0.000 2.153 308 E HA -0.182 4.134 4.350 -0.057 0.000 0.194 308 E C 1.993 178.634 176.600 0.069 0.000 0.988 308 E CA 0.817 57.282 56.400 0.108 0.000 0.811 308 E CB -0.463 29.285 29.700 0.079 0.000 0.746 308 E HN 0.203 nan 8.360 nan 0.000 0.466 309 L N -0.022 121.238 121.223 0.062 0.000 2.201 309 L HA 0.105 4.410 4.340 -0.057 0.000 0.212 309 L C 2.015 178.907 176.870 0.037 0.000 1.105 309 L CA 1.817 56.683 54.840 0.044 0.000 0.775 309 L CB -0.861 41.221 42.059 0.038 0.000 0.913 309 L HN 0.246 nan 8.230 nan 0.000 0.440 310 A N -1.450 121.381 122.820 0.020 0.000 2.178 310 A HA -0.077 4.209 4.320 -0.057 0.000 0.211 310 A C 2.381 179.960 177.584 -0.007 0.000 1.157 310 A CA 0.561 52.598 52.037 -0.001 0.000 0.780 310 A CB -0.473 18.492 19.000 -0.057 0.000 0.828 310 A HN 0.368 nan 8.150 nan 0.000 0.476 311 R N 0.521 121.028 120.500 0.012 0.000 2.103 311 R HA -0.158 4.148 4.340 -0.057 0.000 0.242 311 R C 1.695 177.983 176.300 -0.020 0.000 1.142 311 R CA 2.090 58.193 56.100 0.005 0.000 0.960 311 R CB -0.419 29.898 30.300 0.028 0.000 0.858 311 R HN 0.563 nan 8.270 nan 0.000 0.439 312 T N -1.632 112.918 114.554 -0.006 0.000 3.272 312 T HA 0.211 4.527 4.350 -0.057 0.000 0.250 312 T C 0.892 175.569 174.700 -0.037 0.000 1.082 312 T CA 0.210 62.300 62.100 -0.016 0.000 0.968 312 T CB -0.174 68.706 68.868 0.020 0.000 1.015 312 T HN 0.396 nan 8.240 nan 0.000 0.563 313 L N -1.348 119.837 121.223 -0.063 0.000 4.291 313 L HA -0.168 4.138 4.340 -0.057 0.000 0.413 313 L C -0.019 176.892 176.870 0.068 0.000 1.162 313 L CA -0.012 54.754 54.840 -0.123 0.000 0.961 313 L CB -2.143 39.635 42.059 -0.468 0.000 2.095 313 L HN 0.420 nan 8.230 nan 0.000 0.838 314 Q N 0.867 120.761 119.800 0.156 0.000 2.392 314 Q HA 0.380 4.686 4.340 -0.057 0.000 0.262 314 Q C 0.386 176.540 176.000 0.257 0.000 1.003 314 Q CA -0.106 55.868 55.803 0.286 0.000 0.888 314 Q CB 1.166 30.021 28.738 0.194 0.000 1.260 314 Q HN 0.328 nan 8.270 nan 0.000 0.435 315 L N 1.546 122.978 121.223 0.348 0.000 2.490 315 L HA 0.055 4.361 4.340 -0.057 0.000 0.274 315 L C -0.128 176.816 176.870 0.122 0.000 1.201 315 L CA -0.086 54.883 54.840 0.215 0.000 0.869 315 L CB 0.331 42.455 42.059 0.108 0.000 1.123 315 L HN 0.225 nan 8.230 nan 0.000 0.484 316 V N 4.692 124.662 119.914 0.094 0.000 2.448 316 V HA 0.416 4.501 4.120 -0.057 0.000 0.295 316 V C -0.133 175.987 176.094 0.043 0.000 1.025 316 V CA -0.590 61.743 62.300 0.055 0.000 0.859 316 V CB 1.931 33.774 31.823 0.034 0.000 0.988 316 V HN 0.408 nan 8.190 nan 0.000 0.431 317 V N 6.367 126.307 119.914 0.043 0.000 2.487 317 V HA 0.497 4.582 4.120 -0.057 0.000 0.298 317 V C -0.306 175.803 176.094 0.026 0.000 1.028 317 V CA -0.559 61.782 62.300 0.069 0.000 0.860 317 V CB 1.825 33.730 31.823 0.137 0.000 0.991 317 V HN 0.648 nan 8.190 nan 0.000 0.427 318 L N 3.545 124.796 121.223 0.046 0.000 2.275 318 L HA 0.520 4.825 4.340 -0.057 0.000 0.288 318 L C -0.120 176.757 176.870 0.012 0.000 1.046 318 L CA -0.440 54.404 54.840 0.006 0.000 0.805 318 L CB 1.343 43.418 42.059 0.026 0.000 1.193 318 L HN 0.562 nan 8.230 nan 0.000 0.426 319 D N 3.538 123.851 120.400 -0.145 0.000 2.522 319 D HA 0.311 4.917 4.640 -0.057 0.000 0.218 319 D C -0.207 176.085 176.300 -0.013 0.000 1.149 319 D CA -0.179 53.737 54.000 -0.140 0.000 0.981 319 D CB 0.938 41.459 40.800 -0.464 0.000 1.041 319 D HN 0.529 nan 8.370 nan 0.000 0.518 320 A N 3.484 126.341 122.820 0.061 0.000 2.366 320 A HA 0.259 4.545 4.320 -0.057 0.000 0.322 320 A C 1.008 178.626 177.584 0.056 0.000 1.397 320 A CA -0.645 51.419 52.037 0.046 0.000 0.984 320 A CB 0.465 19.497 19.000 0.053 0.000 1.149 320 A HN 0.356 nan 8.150 nan 0.000 0.540 321 D N 1.641 122.063 120.400 0.035 0.000 2.133 321 D HA -0.165 4.441 4.640 -0.057 0.000 0.195 321 D C 2.017 178.339 176.300 0.038 0.000 0.997 321 D CA 2.503 56.523 54.000 0.033 0.000 0.840 321 D CB -0.071 40.735 40.800 0.010 0.000 0.947 321 D HN 0.666 nan 8.370 nan 0.000 0.452 322 T N -2.130 112.446 114.554 0.037 0.000 3.086 322 T HA 0.137 4.453 4.350 -0.057 0.000 0.250 322 T C 0.624 175.356 174.700 0.053 0.000 1.074 322 T CA -0.335 61.788 62.100 0.039 0.000 0.988 322 T CB 0.082 68.968 68.868 0.029 0.000 0.988 322 T HN -0.106 nan 8.240 nan 0.000 0.530 323 I N 2.959 123.567 120.570 0.062 0.000 2.306 323 I HA 0.405 4.540 4.170 -0.057 0.000 0.288 323 I C -0.042 176.126 176.117 0.086 0.000 1.036 323 I CA -0.544 60.800 61.300 0.073 0.000 1.221 323 I CB 0.330 38.370 38.000 0.067 0.000 1.385 323 I HN 0.209 nan 8.210 nan 0.000 0.472 324 N N 3.930 122.691 118.700 0.102 0.000 2.171 324 N HA 0.102 4.807 4.740 -0.057 0.000 0.212 324 N C -0.129 175.474 175.510 0.156 0.000 1.184 324 N CA -0.022 53.097 53.050 0.114 0.000 0.888 324 N CB 0.645 39.200 38.487 0.114 0.000 1.038 324 N HN 0.507 nan 8.380 nan 0.000 0.517 325 H N -0.244 118.842 119.070 0.028 0.000 3.086 325 H HA 0.140 4.663 4.556 -0.055 0.000 0.353 325 H C -2.358 172.974 175.328 0.007 0.000 1.134 325 H CA -1.404 54.652 56.048 0.015 0.000 1.248 325 H CB 2.417 32.179 29.762 0.001 0.000 1.878 325 H HN -0.158 nan 8.280 nan 0.000 0.527 326 P HA -0.060 nan 4.420 nan 0.000 0.221 326 P C 1.088 178.392 177.300 0.006 0.000 1.150 326 P CA 1.309 64.346 63.100 -0.105 0.000 0.800 326 P CB 0.091 31.631 31.700 -0.267 0.000 0.787 327 A N 0.491 123.422 122.820 0.186 0.000 2.019 327 A HA -0.213 4.073 4.320 -0.057 0.000 0.219 327 A C 2.252 179.896 177.584 0.101 0.000 1.164 327 A CA 1.305 53.442 52.037 0.166 0.000 0.644 327 A CB -1.277 17.859 19.000 0.227 0.000 0.805 327 A HN 0.233 nan 8.150 nan 0.000 0.449 328 Q N -0.874 118.999 119.800 0.121 0.000 2.364 328 Q HA 0.019 4.325 4.340 -0.057 0.000 0.209 328 Q C 1.238 177.267 176.000 0.047 0.000 0.977 328 Q CA 0.881 56.724 55.803 0.068 0.000 0.885 328 Q CB -0.143 28.640 28.738 0.076 0.000 0.941 328 Q HN 0.673 nan 8.270 nan 0.000 0.464 329 L N -1.191 120.057 121.223 0.042 0.000 2.766 329 L HA 0.137 4.443 4.340 -0.057 0.000 0.242 329 L C 1.915 178.797 176.870 0.020 0.000 1.136 329 L CA -0.118 54.740 54.840 0.030 0.000 0.933 329 L CB 0.307 42.381 42.059 0.025 0.000 1.241 329 L HN 0.027 nan 8.230 nan 0.000 0.522 330 S N 0.676 116.385 115.700 0.015 0.000 2.419 330 S HA -0.152 4.284 4.470 -0.057 0.000 0.235 330 S C 1.681 176.288 174.600 0.011 0.000 1.019 330 S CA 1.619 59.822 58.200 0.005 0.000 0.982 330 S CB 0.047 63.248 63.200 0.001 0.000 0.789 330 S HN 0.350 nan 8.310 nan 0.000 0.490 331 K N 0.849 121.260 120.400 0.018 0.000 2.358 331 K HA 0.125 4.411 4.320 -0.057 0.000 0.197 331 K C 0.823 177.440 176.600 0.028 0.000 1.025 331 K CA 0.069 56.367 56.287 0.019 0.000 1.104 331 K CB 0.739 33.248 32.500 0.015 0.000 0.855 331 K HN 0.432 nan 8.250 nan 0.000 0.531 332 T N -1.981 112.595 114.554 0.036 0.000 2.824 332 T HA 0.090 4.406 4.350 -0.057 0.000 0.277 332 T C 1.154 175.895 174.700 0.068 0.000 0.975 332 T CA -0.461 61.670 62.100 0.053 0.000 0.966 332 T CB 1.479 70.383 68.868 0.059 0.000 1.054 332 T HN 0.023 nan 8.240 nan 0.000 0.533 333 S N -0.214 115.552 115.700 0.109 0.000 2.634 333 S HA 0.177 4.613 4.470 -0.057 0.000 0.221 333 S C 1.579 176.275 174.600 0.160 0.000 0.952 333 S CA -0.456 57.839 58.200 0.158 0.000 0.930 333 S CB -0.790 62.554 63.200 0.240 0.000 0.780 333 S HN 0.631 nan 8.310 nan 0.000 0.498 334 L N 0.783 122.060 121.223 0.090 0.000 2.240 334 L HA 0.231 4.536 4.340 -0.057 0.000 0.211 334 L C 1.712 178.548 176.870 -0.057 0.000 1.106 334 L CA 0.450 55.289 54.840 -0.000 0.000 0.793 334 L CB -0.823 41.246 42.059 0.018 0.000 0.927 334 L HN 0.505 nan 8.230 nan 0.000 0.446 335 A N -0.077 122.732 122.820 -0.018 0.000 2.560 335 A HA -0.146 4.139 4.320 -0.057 0.000 0.299 335 A C -2.020 175.536 177.584 -0.046 0.000 1.484 335 A CA -0.119 51.902 52.037 -0.027 0.000 0.749 335 A CB -2.073 16.910 19.000 -0.028 0.000 1.072 335 A HN 0.237 nan 8.150 nan 0.000 0.426 336 P HA 0.331 nan 4.420 nan 0.000 0.272 336 P C 0.115 177.380 177.300 -0.058 0.000 1.223 336 P CA 0.026 63.099 63.100 -0.045 0.000 0.784 336 P CB 0.571 32.260 31.700 -0.019 0.000 0.923 337 I N 2.859 123.379 120.570 -0.082 0.000 2.363 337 I HA 0.119 4.255 4.170 -0.057 0.000 0.292 337 I C 0.666 176.746 176.117 -0.062 0.000 1.075 337 I CA -0.290 60.954 61.300 -0.093 0.000 1.333 337 I CB 0.044 37.963 38.000 -0.135 0.000 1.415 337 I HN 0.065 nan 8.210 nan 0.000 0.502 338 I N 7.985 128.532 120.570 -0.037 0.000 2.312 338 I HA 0.172 4.308 4.170 -0.057 0.000 0.291 338 I C 0.067 176.183 176.117 -0.002 0.000 1.031 338 I CA -0.343 60.967 61.300 0.017 0.000 1.293 338 I CB 1.109 39.159 38.000 0.083 0.000 1.403 338 I HN 0.145 nan 8.210 nan 0.000 0.484 339 V N 8.124 128.015 119.914 -0.038 0.000 2.333 339 V HA 0.136 4.221 4.120 -0.057 0.000 0.274 339 V C -0.317 175.744 176.094 -0.056 0.000 1.028 339 V CA -0.678 61.564 62.300 -0.097 0.000 0.851 339 V CB 1.181 32.927 31.823 -0.129 0.000 1.000 339 V HN 0.452 nan 8.190 nan 0.000 0.456 340 Y N 6.120 126.228 120.300 -0.319 0.000 2.454 340 Y HA 0.478 4.992 4.550 -0.060 0.000 0.345 340 Y C -0.063 175.629 175.900 -0.347 0.000 0.970 340 Y CA -1.485 56.329 58.100 -0.478 0.000 1.204 340 Y CB 1.281 39.074 38.460 -1.112 0.000 1.122 340 Y HN 0.388 nan 8.280 nan 0.000 0.514 341 V N 7.946 127.807 119.914 -0.089 0.000 2.338 341 V HA 0.181 4.266 4.120 -0.057 0.000 0.255 341 V C 0.143 176.068 176.094 -0.280 0.000 1.082 341 V CA -0.479 61.702 62.300 -0.198 0.000 0.951 341 V CB 0.021 31.770 31.823 -0.124 0.000 1.102 341 V HN 0.622 nan 8.190 nan 0.000 0.489 342 K N 5.793 125.856 120.400 -0.562 0.000 2.293 342 K HA 0.541 4.827 4.320 -0.057 0.000 0.267 342 K C -0.747 175.660 176.600 -0.322 0.000 1.010 342 K CA -0.661 55.206 56.287 -0.699 0.000 0.875 342 K CB 1.046 32.803 32.500 -1.239 0.000 1.106 342 K HN 0.582 nan 8.250 nan 0.000 0.450 343 I N 3.698 124.164 120.570 -0.172 0.000 2.312 343 I HA -0.021 4.115 4.170 -0.057 0.000 0.291 343 I C 1.419 177.485 176.117 -0.085 0.000 1.031 343 I CA -0.141 61.095 61.300 -0.107 0.000 1.293 343 I CB 1.650 39.615 38.000 -0.058 0.000 1.403 343 I HN 0.757 nan 8.210 nan 0.000 0.484 344 S N 4.039 119.685 115.700 -0.089 0.000 2.383 344 S HA -0.105 4.331 4.470 -0.057 0.000 0.227 344 S C 1.050 175.632 174.600 -0.030 0.000 1.026 344 S CA 0.948 59.109 58.200 -0.065 0.000 0.981 344 S CB 0.134 63.293 63.200 -0.067 0.000 0.818 344 S HN 0.671 nan 8.310 nan 0.000 0.472 345 S N 0.829 116.512 115.700 -0.028 0.000 2.433 345 S HA 0.529 4.965 4.470 -0.057 0.000 0.310 345 S C -2.098 172.497 174.600 -0.009 0.000 1.097 345 S CA -1.614 56.577 58.200 -0.015 0.000 1.103 345 S CB 1.425 64.615 63.200 -0.017 0.000 0.992 345 S HN 0.111 nan 8.310 nan 0.000 0.469 346 P HA -0.034 nan 4.420 nan 0.000 0.219 346 P C 0.799 178.096 177.300 -0.004 0.000 1.146 346 P CA 1.052 64.152 63.100 0.001 0.000 0.808 346 P CB 0.152 31.856 31.700 0.007 0.000 0.779 347 K N -0.745 119.652 120.400 -0.006 0.000 2.097 347 K HA -0.065 4.221 4.320 -0.057 0.000 0.205 347 K C 1.904 178.498 176.600 -0.010 0.000 1.050 347 K CA 0.993 57.276 56.287 -0.007 0.000 0.938 347 K CB -0.768 31.727 32.500 -0.007 0.000 0.718 347 K HN -0.025 nan 8.250 nan 0.000 0.442 348 V N 1.254 121.161 119.914 -0.013 0.000 2.358 348 V HA -0.215 3.870 4.120 -0.057 0.000 0.246 348 V C 2.073 178.159 176.094 -0.014 0.000 1.047 348 V CA 1.358 63.649 62.300 -0.015 0.000 1.035 348 V CB -0.363 31.447 31.823 -0.022 0.000 0.658 348 V HN 0.262 nan 8.190 nan 0.000 0.452 349 L N -0.046 121.169 121.223 -0.013 0.000 2.012 349 L HA -0.223 4.082 4.340 -0.057 0.000 0.210 349 L C 2.441 179.305 176.870 -0.011 0.000 1.073 349 L CA 2.049 56.882 54.840 -0.011 0.000 0.748 349 L CB -0.836 41.218 42.059 -0.007 0.000 0.891 349 L HN 0.320 nan 8.230 nan 0.000 0.431 350 Q N -0.754 119.040 119.800 -0.011 0.000 2.045 350 Q HA -0.259 4.046 4.340 -0.057 0.000 0.206 350 Q C 2.379 178.374 176.000 -0.008 0.000 0.991 350 Q CA 2.262 58.058 55.803 -0.011 0.000 0.851 350 Q CB -0.124 28.608 28.738 -0.010 0.000 0.911 350 Q HN 0.526 nan 8.270 nan 0.000 0.418 351 R N 0.002 120.497 120.500 -0.007 0.000 2.096 351 R HA -0.121 4.185 4.340 -0.057 0.000 0.235 351 R C 2.406 178.703 176.300 -0.004 0.000 1.127 351 R CA 0.972 57.068 56.100 -0.006 0.000 0.968 351 R CB -0.342 29.954 30.300 -0.007 0.000 0.861 351 R HN 0.297 nan 8.270 nan 0.000 0.440 352 L N 0.540 121.760 121.223 -0.005 0.000 2.012 352 L HA -0.223 4.083 4.340 -0.057 0.000 0.210 352 L C 2.419 179.291 176.870 0.004 0.000 1.073 352 L CA 1.472 56.310 54.840 -0.002 0.000 0.748 352 L CB -0.370 41.686 42.059 -0.005 0.000 0.891 352 L HN 0.205 nan 8.230 nan 0.000 0.431 353 I N -0.434 120.136 120.570 0.001 0.000 2.226 353 I HA -0.305 3.831 4.170 -0.057 0.000 0.245 353 I C 2.479 178.602 176.117 0.011 0.000 1.100 353 I CA 1.344 62.647 61.300 0.006 0.000 1.374 353 I CB -0.280 37.714 38.000 -0.010 0.000 1.057 353 I HN 0.220 nan 8.210 nan 0.000 0.413 354 K N 0.567 120.970 120.400 0.006 0.000 2.211 354 K HA -0.111 4.174 4.320 -0.057 0.000 0.203 354 K C 2.242 178.848 176.600 0.011 0.000 1.050 354 K CA 1.609 57.901 56.287 0.008 0.000 0.945 354 K CB -0.205 32.296 32.500 0.002 0.000 0.732 354 K HN 0.402 nan 8.250 nan 0.000 0.451 355 S N 0.752 116.457 115.700 0.009 0.000 2.442 355 S HA -0.068 4.368 4.470 -0.057 0.000 0.236 355 S C 1.120 175.729 174.600 0.015 0.000 1.007 355 S CA 0.286 58.492 58.200 0.009 0.000 0.965 355 S CB -0.089 63.115 63.200 0.006 0.000 0.773 355 S HN 0.062 nan 8.310 nan 0.000 0.504 364 L N 0.852 122.053 121.223 -0.036 0.000 2.027 364 L HA -0.036 4.270 4.340 -0.057 0.000 0.206 364 L C 2.122 178.951 176.870 -0.068 0.000 1.074 364 L CA 1.953 56.758 54.840 -0.059 0.000 0.745 364 L CB -0.316 41.721 42.059 -0.037 0.000 0.898 364 L HN 0.451 nan 8.230 nan 0.000 0.433 365 N N -0.157 118.513 118.700 -0.051 0.000 2.188 365 N HA -0.151 4.555 4.740 -0.057 0.000 0.184 365 N C 1.848 177.335 175.510 -0.038 0.000 1.018 365 N CA 1.967 54.994 53.050 -0.038 0.000 0.858 365 N CB 0.031 38.501 38.487 -0.028 0.000 0.989 365 N HN 0.420 nan 8.380 nan 0.000 0.426 366 V N -0.743 119.144 119.914 -0.044 0.000 2.407 366 V HA -0.169 3.916 4.120 -0.057 0.000 0.248 366 V C 2.353 178.400 176.094 -0.078 0.000 1.055 366 V CA 1.349 63.626 62.300 -0.037 0.000 1.049 366 V CB -1.016 30.810 31.823 0.005 0.000 0.662 366 V HN 0.193 nan 8.190 nan 0.000 0.455 367 Q N -0.557 119.147 119.800 -0.160 0.000 2.050 367 Q HA -0.130 4.175 4.340 -0.057 0.000 0.202 367 Q C 2.418 178.384 176.000 -0.055 0.000 0.980 367 Q CA 1.993 57.707 55.803 -0.149 0.000 0.840 367 Q CB -0.270 28.333 28.738 -0.226 0.000 0.898 367 Q HN 0.517 nan 8.270 nan 0.000 0.424 368 M N -0.107 119.467 119.600 -0.043 0.000 2.159 368 M HA -0.133 4.313 4.480 -0.057 0.000 0.263 368 M C 2.261 178.563 176.300 0.003 0.000 1.063 368 M CA 1.139 56.431 55.300 -0.014 0.000 1.110 368 M CB -0.806 31.786 32.600 -0.014 0.000 1.374 368 M HN 0.098 nan 8.290 nan 0.000 0.411 369 V N 0.478 120.392 119.914 -0.001 0.000 2.307 369 V HA -0.200 3.885 4.120 -0.057 0.000 0.245 369 V C 2.743 178.853 176.094 0.027 0.000 1.045 369 V CA 1.736 64.043 62.300 0.011 0.000 1.024 369 V CB -1.420 30.406 31.823 0.005 0.000 0.651 369 V HN 0.474 nan 8.190 nan 0.000 0.449 370 A N 0.126 122.962 122.820 0.028 0.000 1.908 370 A HA -0.164 4.121 4.320 -0.057 0.000 0.218 370 A C 2.396 180.024 177.584 0.074 0.000 1.181 370 A CA 2.285 54.355 52.037 0.055 0.000 0.627 370 A CB -0.759 18.274 19.000 0.056 0.000 0.818 370 A HN 0.583 nan 8.150 nan 0.000 0.445 371 A N -0.423 122.433 122.820 0.060 0.000 1.929 371 A HA -0.122 4.164 4.320 -0.057 0.000 0.216 371 A C 1.815 179.454 177.584 0.091 0.000 1.176 371 A CA 1.964 54.050 52.037 0.081 0.000 0.628 371 A CB -0.612 18.423 19.000 0.059 0.000 0.816 371 A HN 0.567 nan 8.150 nan 0.000 0.444 372 D N -0.664 119.777 120.400 0.068 0.000 2.144 372 D HA -0.121 4.485 4.640 -0.057 0.000 0.200 372 D C 1.967 178.316 176.300 0.082 0.000 0.978 372 D CA 1.383 55.424 54.000 0.068 0.000 0.833 372 D CB -0.052 40.775 40.800 0.044 0.000 0.961 372 D HN 0.394 nan 8.370 nan 0.000 0.470 373 K N -0.305 120.148 120.400 0.087 0.000 2.057 373 K HA -0.097 4.188 4.320 -0.057 0.000 0.207 373 K C 2.231 178.933 176.600 0.171 0.000 1.049 373 K CA 0.737 57.097 56.287 0.121 0.000 0.931 373 K CB -0.134 32.432 32.500 0.109 0.000 0.714 373 K HN 0.243 nan 8.250 nan 0.000 0.440 374 L N 0.295 121.591 121.223 0.122 0.000 2.012 374 L HA -0.220 4.086 4.340 -0.057 0.000 0.210 374 L C 2.513 179.398 176.870 0.026 0.000 1.073 374 L CA 1.353 56.170 54.840 -0.038 0.000 0.748 374 L CB -0.564 41.390 42.059 -0.175 0.000 0.891 374 L HN 0.223 nan 8.230 nan 0.000 0.431 375 A N -0.702 122.207 122.820 0.149 0.000 2.019 375 A HA -0.232 4.053 4.320 -0.057 0.000 0.219 375 A C 2.109 179.787 177.584 0.157 0.000 1.164 375 A CA 1.427 53.591 52.037 0.211 0.000 0.644 375 A CB -0.401 18.695 19.000 0.161 0.000 0.805 375 A HN 0.551 nan 8.150 nan 0.000 0.449 376 Q N -1.132 118.739 119.800 0.117 0.000 2.432 376 Q HA 0.036 4.341 4.340 -0.057 0.000 0.205 376 Q C 0.218 176.262 176.000 0.073 0.000 0.945 376 Q CA -0.127 55.730 55.803 0.090 0.000 0.924 376 Q CB -0.224 28.559 28.738 0.074 0.000 1.016 376 Q HN 0.660 nan 8.270 nan 0.000 0.503 377 C N 3.411 122.750 119.300 0.066 0.000 2.662 377 C HA 0.142 4.568 4.460 -0.057 0.000 0.420 377 C C -1.858 173.107 174.990 -0.042 0.000 1.314 377 C CA -1.467 57.515 59.018 -0.060 0.000 1.963 377 C CB -0.194 27.348 27.740 -0.329 0.000 2.686 377 C HN 0.291 nan 8.230 nan 0.000 0.609 378 P HA 0.121 nan 4.420 nan 0.000 0.264 378 P C -1.943 175.302 177.300 -0.091 0.000 1.229 378 P CA -0.721 62.346 63.100 -0.055 0.000 0.780 378 P CB 0.131 31.793 31.700 -0.063 0.000 0.808 379 P HA -0.169 nan 4.420 nan 0.000 0.218 379 P C 1.716 179.069 177.300 0.089 0.000 1.149 379 P CA 1.657 64.875 63.100 0.198 0.000 0.817 379 P CB -0.339 31.546 31.700 0.309 0.000 0.785 380 Q N 0.254 120.077 119.800 0.038 0.000 2.079 380 Q HA -0.118 4.188 4.340 -0.057 0.000 0.200 380 Q C 2.216 178.206 176.000 -0.017 0.000 0.974 380 Q CA 2.312 58.134 55.803 0.032 0.000 0.840 380 Q CB -1.936 26.821 28.738 0.031 0.000 0.898 380 Q HN 0.463 nan 8.270 nan 0.000 0.430 381 E N -0.031 120.125 120.200 -0.073 0.000 2.170 381 E HA 0.027 4.343 4.350 -0.057 0.000 0.191 381 E C 2.202 178.683 176.600 -0.198 0.000 0.981 381 E CA 1.244 57.583 56.400 -0.102 0.000 0.830 381 E CB -0.376 29.269 29.700 -0.092 0.000 0.775 381 E HN 0.666 nan 8.360 nan 0.000 0.470 382 S N -0.688 114.779 115.700 -0.389 0.000 2.446 382 S HA 0.296 4.731 4.470 -0.057 0.000 0.225 382 S C -0.175 174.008 174.600 -0.695 0.000 1.016 382 S CA 0.145 57.922 58.200 -0.704 0.000 0.943 382 S CB -0.008 62.411 63.200 -1.302 0.000 0.786 382 S HN 0.420 nan 8.310 nan 0.000 0.508 383 F N 0.994 120.902 119.950 -0.070 0.000 2.563 383 F HA 0.463 4.951 4.527 -0.065 0.000 0.316 383 F C 0.713 176.471 175.800 -0.069 0.000 1.076 383 F CA -1.729 56.230 58.000 -0.068 0.000 0.921 383 F CB 1.143 40.141 39.000 -0.005 0.000 1.209 383 F HN -0.136 nan 8.300 nan 0.000 0.462 384 D N 0.585 121.023 120.400 0.063 0.000 2.324 384 D HA 0.144 4.750 4.640 -0.057 0.000 0.212 384 D C -0.237 175.903 176.300 -0.267 0.000 0.984 384 D CA 1.177 55.129 54.000 -0.080 0.000 0.885 384 D CB 1.139 41.864 40.800 -0.126 0.000 0.996 384 D HN 0.109 nan 8.370 nan 0.000 0.505 385 V N 1.794 121.540 119.914 -0.280 0.000 2.733 385 V HA 0.387 4.472 4.120 -0.057 0.000 0.306 385 V C -0.510 175.472 176.094 -0.186 0.000 1.084 385 V CA -0.740 61.345 62.300 -0.358 0.000 0.905 385 V CB 2.839 34.283 31.823 -0.631 0.000 1.010 385 V HN -0.077 nan 8.190 nan 0.000 0.424 386 I N 5.045 125.542 120.570 -0.122 0.000 2.382 386 I HA 0.434 4.570 4.170 -0.057 0.000 0.286 386 I C -0.715 175.327 176.117 -0.126 0.000 1.002 386 I CA -0.441 60.760 61.300 -0.165 0.000 1.135 386 I CB 1.715 39.650 38.000 -0.109 0.000 1.288 386 I HN 0.394 nan 8.210 nan 0.000 0.448 387 L N 6.367 127.454 121.223 -0.226 0.000 2.314 387 L HA 0.266 4.572 4.340 -0.057 0.000 0.275 387 L C 0.223 176.974 176.870 -0.198 0.000 1.068 387 L CA -0.353 54.407 54.840 -0.133 0.000 0.894 387 L CB 0.239 42.198 42.059 -0.167 0.000 1.275 387 L HN 0.636 nan 8.230 nan 0.000 0.432 388 D N -0.375 119.937 120.400 -0.147 0.000 2.402 388 D HA 0.041 4.646 4.640 -0.057 0.000 0.216 388 D C 0.227 176.455 176.300 -0.120 0.000 1.128 388 D CA -0.360 53.531 54.000 -0.181 0.000 0.833 388 D CB 0.256 40.944 40.800 -0.186 0.000 0.971 388 D HN 0.283 nan 8.370 nan 0.000 0.503 389 E N 0.717 120.864 120.200 -0.088 0.000 2.354 389 E HA 0.168 4.483 4.350 -0.057 0.000 0.269 389 E C 1.038 177.590 176.600 -0.080 0.000 1.036 389 E CA -0.242 56.113 56.400 -0.076 0.000 0.876 389 E CB 0.663 30.328 29.700 -0.058 0.000 1.009 389 E HN 0.179 nan 8.360 nan 0.000 0.416 390 N N 1.980 120.638 118.700 -0.070 0.000 2.398 390 N HA -0.098 4.608 4.740 -0.057 0.000 0.188 390 N C -0.370 175.104 175.510 -0.060 0.000 1.122 390 N CA 0.287 53.299 53.050 -0.064 0.000 0.866 390 N CB 0.414 38.869 38.487 -0.054 0.000 0.970 390 N HN 0.261 nan 8.380 nan 0.000 0.462 391 Q N 0.451 120.214 119.800 -0.062 0.000 2.293 391 Q HA 0.168 4.473 4.340 -0.057 0.000 0.261 391 Q C 0.699 176.652 176.000 -0.079 0.000 0.960 391 Q CA -0.543 55.223 55.803 -0.061 0.000 0.882 391 Q CB 2.446 31.151 28.738 -0.054 0.000 1.275 391 Q HN 0.162 nan 8.270 nan 0.000 0.445 392 L N 3.327 124.501 121.223 -0.081 0.000 2.042 392 L HA -0.240 4.066 4.340 -0.057 0.000 0.210 392 L C 1.449 178.223 176.870 -0.160 0.000 1.076 392 L CA 2.130 56.904 54.840 -0.110 0.000 0.749 392 L CB -0.040 41.968 42.059 -0.084 0.000 0.893 392 L HN 0.560 nan 8.230 nan 0.000 0.432 393 E N 0.132 120.256 120.200 -0.127 0.000 2.058 393 E HA -0.200 4.115 4.350 -0.057 0.000 0.194 393 E C 1.956 178.461 176.600 -0.158 0.000 0.997 393 E CA 1.620 57.933 56.400 -0.144 0.000 0.801 393 E CB -0.445 29.211 29.700 -0.074 0.000 0.746 393 E HN 0.581 nan 8.360 nan 0.000 0.450 394 D N -0.139 120.197 120.400 -0.107 0.000 2.149 394 D HA -0.046 4.559 4.640 -0.057 0.000 0.201 394 D C 1.803 178.066 176.300 -0.063 0.000 0.972 394 D CA 1.312 55.268 54.000 -0.075 0.000 0.835 394 D CB -0.270 40.494 40.800 -0.059 0.000 0.966 394 D HN 0.197 nan 8.370 nan 0.000 0.476 395 A N 0.513 123.276 122.820 -0.095 0.000 1.898 395 A HA -0.165 4.121 4.320 -0.057 0.000 0.216 395 A C 2.526 180.017 177.584 -0.155 0.000 1.181 395 A CA 1.112 53.096 52.037 -0.088 0.000 0.620 395 A CB -0.901 18.026 19.000 -0.121 0.000 0.819 395 A HN 0.317 nan 8.150 nan 0.000 0.442 396 C N -0.541 118.562 119.300 -0.329 0.000 2.432 396 C HA -0.052 4.374 4.460 -0.057 0.000 0.277 396 C C 2.711 177.470 174.990 -0.385 0.000 1.249 396 C CA 1.118 59.724 59.018 -0.686 0.000 1.725 396 C CB -0.954 25.847 27.740 -1.566 0.000 2.028 396 C HN 0.599 nan 8.230 nan 0.000 0.477 397 E N -0.307 119.769 120.200 -0.207 0.000 2.106 397 E HA -0.171 4.145 4.350 -0.057 0.000 0.192 397 E C 1.817 178.494 176.600 0.128 0.000 0.984 397 E CA 0.946 57.356 56.400 0.016 0.000 0.806 397 E CB -0.755 28.956 29.700 0.018 0.000 0.750 397 E HN 0.797 nan 8.360 nan 0.000 0.458 398 H N 0.349 119.414 119.070 -0.009 0.000 2.321 398 H HA -0.120 4.405 4.556 -0.052 0.000 0.300 398 H C 2.261 177.647 175.328 0.097 0.000 1.087 398 H CA 1.163 57.230 56.048 0.032 0.000 1.319 398 H CB 0.122 29.874 29.762 -0.017 0.000 1.379 398 H HN 0.073 nan 8.280 nan 0.000 0.501 399 L N 1.217 122.423 121.223 -0.029 0.000 2.083 399 L HA -0.085 4.220 4.340 -0.057 0.000 0.209 399 L C 2.597 179.618 176.870 0.253 0.000 1.083 399 L CA 1.894 56.738 54.840 0.007 0.000 0.752 399 L CB -1.011 41.052 42.059 0.007 0.000 0.899 399 L HN 0.375 nan 8.230 nan 0.000 0.433 400 A N -0.731 122.311 122.820 0.369 0.000 1.877 400 A HA -0.210 4.076 4.320 -0.057 0.000 0.216 400 A C 1.997 179.822 177.584 0.402 0.000 1.186 400 A CA 1.768 54.120 52.037 0.525 0.000 0.620 400 A CB -0.890 18.377 19.000 0.445 0.000 0.822 400 A HN 0.515 nan 8.150 nan 0.000 0.443 401 D N -1.438 119.130 120.400 0.281 0.000 2.116 401 D HA -0.211 4.394 4.640 -0.057 0.000 0.193 401 D C 1.689 178.135 176.300 0.244 0.000 0.998 401 D CA 1.834 55.974 54.000 0.233 0.000 0.836 401 D CB -0.569 40.361 40.800 0.217 0.000 0.951 401 D HN 0.624 nan 8.370 nan 0.000 0.449 402 Y N 1.086 121.471 120.300 0.142 0.000 2.128 402 Y HA -0.155 4.342 4.550 -0.089 0.000 0.284 402 Y C 2.284 178.269 175.900 0.143 0.000 1.154 402 Y CA 1.373 59.538 58.100 0.107 0.000 1.149 402 Y CB -0.263 38.202 38.460 0.008 0.000 0.976 402 Y HN -0.071 nan 8.280 nan 0.000 0.505 403 L N -0.218 121.179 121.223 0.290 0.000 2.217 403 L HA -0.134 4.171 4.340 -0.057 0.000 0.211 403 L C 2.306 179.299 176.870 0.205 0.000 1.107 403 L CA 0.876 55.812 54.840 0.161 0.000 0.783 403 L CB -0.437 41.547 42.059 -0.126 0.000 0.919 403 L HN 0.238 nan 8.230 nan 0.000 0.442 404 E N 0.441 120.830 120.200 0.314 0.000 2.106 404 E HA -0.169 4.146 4.350 -0.057 0.000 0.192 404 E C 2.291 179.013 176.600 0.203 0.000 0.984 404 E CA 1.312 57.883 56.400 0.285 0.000 0.806 404 E CB -0.057 29.769 29.700 0.209 0.000 0.750 404 E HN 0.462 nan 8.360 nan 0.000 0.458 405 A N 0.708 123.595 122.820 0.112 0.000 1.898 405 A HA -0.186 4.099 4.320 -0.057 0.000 0.216 405 A C 2.094 179.703 177.584 0.042 0.000 1.181 405 A CA 1.153 53.217 52.037 0.045 0.000 0.620 405 A CB -0.743 18.238 19.000 -0.032 0.000 0.819 405 A HN 0.289 nan 8.150 nan 0.000 0.442 406 Y N -0.825 119.396 120.300 -0.132 0.000 2.224 406 Y HA -0.237 4.299 4.550 -0.022 0.000 0.289 406 Y C 2.265 178.189 175.900 0.041 0.000 1.146 406 Y CA 1.466 59.506 58.100 -0.101 0.000 1.182 406 Y CB -0.435 37.946 38.460 -0.132 0.000 0.983 406 Y HN 0.574 nan 8.280 nan 0.000 0.524 407 W N 1.590 122.826 121.300 -0.107 0.000 2.335 407 W HA -0.271 4.355 4.660 -0.058 0.000 0.311 407 W C 1.869 178.321 176.519 -0.111 0.000 1.213 407 W CA 2.438 59.680 57.345 -0.172 0.000 1.274 407 W CB -0.310 29.059 29.460 -0.152 0.000 1.148 407 W HN 0.123 nan 8.180 nan 0.000 0.498 408 K N 0.057 120.536 120.400 0.132 0.000 2.057 408 K HA -0.145 4.141 4.320 -0.057 0.000 0.207 408 K C 2.300 178.866 176.600 -0.057 0.000 1.049 408 K CA 1.616 57.941 56.287 0.064 0.000 0.931 408 K CB -0.571 31.986 32.500 0.095 0.000 0.714 408 K HN 0.088 nan 8.250 nan 0.000 0.440 409 A N 1.050 123.808 122.820 -0.104 0.000 1.972 409 A HA -0.150 4.135 4.320 -0.057 0.000 0.219 409 A C 2.091 179.529 177.584 -0.244 0.000 1.169 409 A CA 2.178 54.127 52.037 -0.146 0.000 0.635 409 A CB -0.710 18.220 19.000 -0.118 0.000 0.810 409 A HN 0.494 nan 8.150 nan 0.000 0.446 410 T N -4.688 109.644 114.554 -0.371 0.000 3.044 410 T HA 0.167 4.482 4.350 -0.057 0.000 0.250 410 T C 0.194 174.585 174.700 -0.515 0.000 1.081 410 T CA 0.610 62.438 62.100 -0.453 0.000 1.040 410 T CB -0.207 68.281 68.868 -0.633 0.000 0.962 410 T HN 0.473 nan 8.240 nan 0.000 0.506 411 H N 2.330 121.094 119.070 -0.509 0.000 2.379 411 H HA 0.427 4.944 4.556 -0.064 0.000 0.229 411 H C -2.740 172.458 175.328 -0.216 0.000 1.423 411 H CA -2.425 53.361 56.048 -0.437 0.000 1.375 411 H CB 0.320 29.666 29.762 -0.693 0.000 1.592 411 H HN 0.284 nan 8.280 nan 0.000 0.507 412 P HA 0.059 nan 4.420 nan 0.000 0.271 412 P C -1.941 175.353 177.300 -0.011 0.000 1.218 412 P CA -1.411 61.665 63.100 -0.040 0.000 0.780 412 P CB 1.519 33.184 31.700 -0.059 0.000 0.901 413 P HA -0.163 nan 4.420 nan 0.000 0.218 413 P C 1.522 178.825 177.300 0.005 0.000 1.148 413 P CA 1.614 64.728 63.100 0.022 0.000 0.822 413 P CB -0.397 31.318 31.700 0.025 0.000 0.784 414 S N -0.791 114.904 115.700 -0.009 0.000 2.547 414 S HA -0.077 4.358 4.470 -0.057 0.000 0.235 414 S C 1.741 176.325 174.600 -0.027 0.000 0.980 414 S CA 1.003 59.194 58.200 -0.015 0.000 0.941 414 S CB -1.408 61.781 63.200 -0.019 0.000 0.763 414 S HN 0.275 nan 8.310 nan 0.000 0.532 415 S N 1.033 116.710 115.700 -0.039 0.000 2.561 415 S HA 0.189 4.624 4.470 -0.057 0.000 0.225 415 S C 0.544 175.123 174.600 -0.036 0.000 0.977 415 S CA -0.395 57.771 58.200 -0.056 0.000 0.926 415 S CB -0.325 62.812 63.200 -0.105 0.000 0.769 415 S HN 0.540 nan 8.310 nan 0.000 0.533 425 T N 0.000 114.549 114.554 -0.009 0.000 3.816 425 T HA 0.000 4.316 4.350 -0.057 0.000 0.228 425 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 425 T CB 0.000 68.724 68.868 -0.241 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658