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 2q2b_1_A DATA FIRST_RESID 177 DATA SEQUENCE EPNTVSYSQS SLIHLVGXXX XXXHGFVHGG VTMKLMDEVA GIVAARHCKT DATA SEQUENCE NIVTASVDAI NFHDKIRKGC VITISGRMTF TSNKSMEIEV LVDADPVVDX DATA SEQUENCE XXKRYRAASA FFTYVSLNQE GKPMPVPQLV PETEDEKKRF EEGKGRYLQM 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 177 E HA 0.000 nan 4.350 nan 0.000 0.291 177 E C 0.000 176.420 176.600 -0.300 0.000 1.382 177 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 177 E CB 0.000 29.715 29.700 0.025 0.000 0.812 178 P HA 0.124 nan 4.420 nan 0.000 0.266 178 P C -0.683 176.356 177.300 -0.436 0.000 1.195 178 P CA 1.031 63.567 63.100 -0.939 0.000 0.768 178 P CB 0.184 31.504 31.700 -0.633 0.000 0.838 179 N N -2.242 116.271 118.700 -0.312 0.000 2.800 179 N HA -0.161 4.556 4.740 -0.038 0.000 0.250 179 N C -0.080 175.498 175.510 0.113 0.000 1.078 179 N CA 1.148 54.201 53.050 0.004 0.000 0.804 179 N CB -1.911 36.537 38.487 -0.066 0.000 1.135 179 N HN 0.618 nan 8.380 nan 0.000 0.565 180 T N -3.993 110.614 114.554 0.089 0.000 2.936 180 T HA 0.580 4.907 4.350 -0.038 0.000 0.282 180 T C 1.383 176.183 174.700 0.167 0.000 1.003 180 T CA -0.579 61.584 62.100 0.104 0.000 1.005 180 T CB 1.818 70.721 68.868 0.060 0.000 1.097 180 T HN -0.124 nan 8.240 nan 0.000 0.532 181 V N 1.230 121.219 119.914 0.125 0.000 2.358 181 V HA -0.131 3.966 4.120 -0.038 0.000 0.246 181 V C 2.957 179.119 176.094 0.114 0.000 1.047 181 V CA 2.171 64.540 62.300 0.114 0.000 1.035 181 V CB -1.121 30.758 31.823 0.094 0.000 0.658 181 V HN 1.003 nan 8.190 nan 0.000 0.452 182 S N -1.310 114.457 115.700 0.112 0.000 2.423 182 S HA -0.174 4.273 4.470 -0.038 0.000 0.231 182 S C 1.796 176.471 174.600 0.124 0.000 1.014 182 S CA 1.328 59.586 58.200 0.096 0.000 0.965 182 S CB -0.400 62.848 63.200 0.081 0.000 0.785 182 S HN 0.715 nan 8.310 nan 0.000 0.495 183 Y N 2.799 123.118 120.300 0.032 0.000 2.200 183 Y HA -0.131 4.396 4.550 -0.038 0.000 0.290 183 Y C 2.362 178.279 175.900 0.028 0.000 1.137 183 Y CA 1.529 59.646 58.100 0.028 0.000 1.163 183 Y CB -0.256 38.225 38.460 0.036 0.000 0.988 183 Y HN 0.323 nan 8.280 nan 0.000 0.518 184 S N -0.983 114.742 115.700 0.041 0.000 2.524 184 S HA 0.136 4.583 4.470 -0.038 0.000 0.215 184 S C 0.502 175.072 174.600 -0.049 0.000 0.986 184 S CA -0.514 57.650 58.200 -0.059 0.000 0.911 184 S CB -0.278 62.968 63.200 0.077 0.000 0.805 184 S HN 0.393 nan 8.310 nan 0.000 0.501 185 Q N 2.010 121.801 119.800 -0.014 0.000 2.308 185 Q HA 0.187 4.505 4.340 -0.038 0.000 0.313 185 Q C -0.618 175.353 176.000 -0.049 0.000 1.075 185 Q CA 0.534 56.325 55.803 -0.020 0.000 0.995 185 Q CB 0.330 29.068 28.738 0.001 0.000 1.107 185 Q HN 0.419 nan 8.270 nan 0.000 0.380 186 S N 1.012 116.680 115.700 -0.054 0.000 2.588 186 S HA 0.663 5.110 4.470 -0.038 0.000 0.275 186 S C -1.073 173.497 174.600 -0.051 0.000 1.130 186 S CA -0.867 57.296 58.200 -0.062 0.000 0.855 186 S CB 2.061 65.211 63.200 -0.083 0.000 1.116 186 S HN 0.696 nan 8.310 nan 0.000 0.472 187 S N 0.729 116.404 115.700 -0.043 0.000 2.579 187 S HA 0.845 5.293 4.470 -0.038 0.000 0.272 187 S C -1.553 173.037 174.600 -0.017 0.000 1.141 187 S CA -0.831 57.350 58.200 -0.031 0.000 0.843 187 S CB 0.800 63.987 63.200 -0.023 0.000 1.122 187 S HN 0.576 nan 8.310 nan 0.000 0.468 188 L N 1.017 122.245 121.223 0.008 0.000 2.333 188 L HA 0.711 5.028 4.340 -0.038 0.000 0.263 188 L C -1.139 175.779 176.870 0.080 0.000 1.014 188 L CA -1.033 53.841 54.840 0.056 0.000 0.820 188 L CB 1.984 44.113 42.059 0.118 0.000 1.352 188 L HN 0.693 nan 8.230 nan 0.000 0.421 189 I N 0.503 121.120 120.570 0.079 0.000 2.512 189 I HA 0.347 4.494 4.170 -0.038 0.000 0.287 189 I C -1.358 174.760 176.117 0.001 0.000 1.069 189 I CA -0.516 60.813 61.300 0.049 0.000 1.056 189 I CB 2.038 40.031 38.000 -0.011 0.000 1.229 189 I HN 0.525 nan 8.210 nan 0.000 0.429 190 H N 4.631 123.695 119.070 -0.011 0.000 2.600 190 H HA 0.467 4.999 4.556 -0.039 0.000 0.357 190 H C -0.986 174.342 175.328 -0.000 0.000 1.106 190 H CA -0.609 55.438 56.048 -0.003 0.000 1.193 190 H CB 2.523 32.287 29.762 0.003 0.000 1.594 190 H HN 0.407 nan 8.280 nan 0.000 0.526 191 L N 4.899 126.163 121.223 0.068 0.000 2.295 191 L HA 0.257 4.574 4.340 -0.038 0.000 0.288 191 L C -0.607 176.317 176.870 0.090 0.000 1.079 191 L CA -0.546 54.330 54.840 0.059 0.000 0.830 191 L CB -0.095 41.976 42.059 0.020 0.000 1.200 191 L HN 0.498 nan 8.230 nan 0.000 0.438 192 V N 3.517 123.481 119.914 0.084 0.000 2.455 192 V HA 0.766 4.864 4.120 -0.038 0.000 0.273 192 V C 0.828 176.952 176.094 0.050 0.000 1.045 192 V CA -0.018 62.324 62.300 0.070 0.000 0.976 192 V CB 0.066 31.926 31.823 0.061 0.000 0.993 192 V HN 0.777 nan 8.190 nan 0.000 0.475 201 G N 0.089 108.709 108.800 -0.300 0.000 4.378 201 G HA2 0.076 4.013 3.960 -0.038 0.000 0.191 201 G HA3 0.076 4.013 3.960 -0.038 0.000 0.191 201 G C -0.677 173.983 174.900 -0.399 0.000 0.748 201 G CA -0.036 44.810 45.100 -0.425 0.000 0.826 201 G HN 0.054 nan 8.290 nan 0.000 0.464 202 F N 1.342 121.274 119.950 -0.030 0.000 2.440 202 F HA 0.716 5.230 4.527 -0.021 0.000 0.328 202 F C 0.618 176.319 175.800 -0.166 0.000 1.070 202 F CA -1.596 56.364 58.000 -0.067 0.000 1.011 202 F CB 1.427 40.394 39.000 -0.054 0.000 1.226 202 F HN -0.151 nan 8.300 nan 0.000 0.491 203 V N 2.588 122.553 119.914 0.086 0.000 2.555 203 V HA 0.086 4.183 4.120 -0.038 0.000 0.286 203 V C 0.350 176.399 176.094 -0.075 0.000 1.044 203 V CA -0.695 61.578 62.300 -0.045 0.000 1.026 203 V CB -0.202 31.638 31.823 0.027 0.000 0.981 203 V HN 0.531 nan 8.190 nan 0.000 0.480 204 H N 3.428 122.503 119.070 0.010 0.000 2.948 204 H HA 0.024 4.558 4.556 -0.038 0.000 0.351 204 H C 1.457 176.719 175.328 -0.110 0.000 1.079 204 H CA 0.760 56.779 56.048 -0.048 0.000 1.407 204 H CB 0.737 30.486 29.762 -0.022 0.000 1.373 204 H HN 0.799 nan 8.280 nan 0.000 0.605 205 G N 2.219 110.945 108.800 -0.125 0.000 2.442 205 G HA2 -0.273 3.664 3.960 -0.038 0.000 0.219 205 G HA3 -0.273 3.664 3.960 -0.038 0.000 0.219 205 G C 1.798 176.743 174.900 0.075 0.000 1.141 205 G CA 0.734 45.639 45.100 -0.326 0.000 0.763 205 G HN 0.694 nan 8.290 nan 0.000 0.554 206 G N 0.331 109.177 108.800 0.075 0.000 2.442 206 G HA2 -0.143 3.794 3.960 -0.038 0.000 0.219 206 G HA3 -0.143 3.794 3.960 -0.038 0.000 0.219 206 G C 1.758 176.723 174.900 0.108 0.000 1.141 206 G CA 1.216 46.374 45.100 0.097 0.000 0.763 206 G HN 0.344 nan 8.290 nan 0.000 0.554 207 V N 0.867 120.849 119.914 0.113 0.000 2.307 207 V HA -0.167 3.930 4.120 -0.038 0.000 0.245 207 V C 3.139 179.279 176.094 0.077 0.000 1.045 207 V CA 2.323 64.672 62.300 0.082 0.000 1.024 207 V CB -0.977 30.893 31.823 0.078 0.000 0.651 207 V HN 0.377 nan 8.190 nan 0.000 0.449 208 T N 0.010 114.639 114.554 0.125 0.000 2.720 208 T HA -0.238 4.089 4.350 -0.038 0.000 0.268 208 T C 1.910 176.718 174.700 0.181 0.000 1.037 208 T CA 2.008 64.207 62.100 0.165 0.000 1.144 208 T CB -0.313 68.734 68.868 0.299 0.000 0.864 208 T HN 0.305 nan 8.240 nan 0.000 0.444 209 M N 0.722 120.465 119.600 0.237 0.000 2.067 209 M HA -0.107 4.350 4.480 -0.038 0.000 0.260 209 M C 2.378 178.794 176.300 0.194 0.000 1.069 209 M CA 1.670 57.115 55.300 0.242 0.000 1.117 209 M CB -0.341 32.402 32.600 0.238 0.000 1.334 209 M HN 0.108 nan 8.290 nan 0.000 0.407 210 K N 0.937 121.414 120.400 0.128 0.000 2.020 210 K HA -0.194 4.103 4.320 -0.038 0.000 0.212 210 K C 1.760 178.377 176.600 0.028 0.000 1.050 210 K CA 1.597 57.932 56.287 0.081 0.000 0.929 210 K CB -0.306 32.224 32.500 0.050 0.000 0.714 210 K HN 0.277 nan 8.250 nan 0.000 0.443 211 L N 0.443 121.661 121.223 -0.008 0.000 2.083 211 L HA -0.176 4.141 4.340 -0.038 0.000 0.209 211 L C 2.624 179.450 176.870 -0.073 0.000 1.083 211 L CA 1.262 56.057 54.840 -0.076 0.000 0.752 211 L CB -0.245 41.735 42.059 -0.130 0.000 0.899 211 L HN 0.344 nan 8.230 nan 0.000 0.433 212 M N -0.766 118.817 119.600 -0.028 0.000 2.159 212 M HA -0.236 4.221 4.480 -0.038 0.000 0.263 212 M C 1.842 177.884 176.300 -0.429 0.000 1.063 212 M CA 1.901 57.139 55.300 -0.104 0.000 1.110 212 M CB -0.471 32.204 32.600 0.125 0.000 1.374 212 M HN 0.205 nan 8.290 nan 0.000 0.411 213 D N 0.282 120.522 120.400 -0.267 0.000 2.149 213 D HA -0.143 4.474 4.640 -0.038 0.000 0.201 213 D C 1.703 177.883 176.300 -0.200 0.000 0.972 213 D CA 1.211 55.001 54.000 -0.350 0.000 0.835 213 D CB 0.163 41.045 40.800 0.136 0.000 0.966 213 D HN 0.354 nan 8.370 nan 0.000 0.476 214 E N -0.396 119.734 120.200 -0.117 0.000 2.077 214 E HA -0.145 4.182 4.350 -0.038 0.000 0.193 214 E C 2.274 178.786 176.600 -0.147 0.000 0.989 214 E CA 0.945 57.293 56.400 -0.087 0.000 0.800 214 E CB 0.091 29.759 29.700 -0.052 0.000 0.746 214 E HN 0.182 nan 8.360 nan 0.000 0.452 215 V N 1.243 121.047 119.914 -0.183 0.000 2.358 215 V HA -0.259 3.838 4.120 -0.038 0.000 0.246 215 V C 2.296 178.232 176.094 -0.263 0.000 1.047 215 V CA 1.822 64.013 62.300 -0.181 0.000 1.035 215 V CB -0.651 31.084 31.823 -0.146 0.000 0.658 215 V HN 0.328 nan 8.190 nan 0.000 0.452 216 A N 0.432 123.012 122.820 -0.401 0.000 1.933 216 A HA -0.076 4.222 4.320 -0.038 0.000 0.218 216 A C 2.399 179.565 177.584 -0.696 0.000 1.175 216 A CA 1.875 53.619 52.037 -0.489 0.000 0.628 216 A CB -1.141 17.472 19.000 -0.645 0.000 0.814 216 A HN 0.527 nan 8.150 nan 0.000 0.444 217 G N 0.206 108.649 108.800 -0.596 0.000 2.421 217 G HA2 -0.202 3.735 3.960 -0.038 0.000 0.216 217 G HA3 -0.202 3.735 3.960 -0.038 0.000 0.216 217 G C 1.519 176.202 174.900 -0.363 0.000 1.171 217 G CA 1.129 45.880 45.100 -0.582 0.000 0.775 217 G HN 0.477 nan 8.290 nan 0.000 0.543 218 I N 0.690 121.118 120.570 -0.236 0.000 2.208 218 I HA -0.200 3.947 4.170 -0.038 0.000 0.245 218 I C 2.866 178.882 176.117 -0.168 0.000 1.097 218 I CA 1.315 62.519 61.300 -0.160 0.000 1.363 218 I CB -0.283 37.646 38.000 -0.118 0.000 1.051 218 I HN 0.179 nan 8.210 nan 0.000 0.413 219 V N 0.443 120.236 119.914 -0.201 0.000 2.548 219 V HA -0.134 3.963 4.120 -0.038 0.000 0.249 219 V C 2.516 178.535 176.094 -0.125 0.000 1.055 219 V CA 1.720 63.933 62.300 -0.145 0.000 1.065 219 V CB -0.410 31.342 31.823 -0.118 0.000 0.681 219 V HN 0.337 nan 8.190 nan 0.000 0.462 220 A N 0.507 123.176 122.820 -0.252 0.000 1.902 220 A HA 0.026 4.323 4.320 -0.038 0.000 0.217 220 A C 2.518 180.075 177.584 -0.045 0.000 1.181 220 A CA 2.326 54.251 52.037 -0.187 0.000 0.623 220 A CB -1.159 17.556 19.000 -0.476 0.000 0.818 220 A HN 1.008 nan 8.150 nan 0.000 0.443 221 A N -0.219 122.545 122.820 -0.094 0.000 1.898 221 A HA -0.139 4.158 4.320 -0.038 0.000 0.216 221 A C 2.233 179.811 177.584 -0.010 0.000 1.181 221 A CA 1.397 53.414 52.037 -0.033 0.000 0.620 221 A CB -0.464 18.506 19.000 -0.050 0.000 0.819 221 A HN 0.539 nan 8.150 nan 0.000 0.442 222 R N -1.636 118.841 120.500 -0.039 0.000 2.120 222 R HA -0.165 4.152 4.340 -0.038 0.000 0.234 222 R C 2.169 178.511 176.300 0.069 0.000 1.123 222 R CA 1.656 57.718 56.100 -0.064 0.000 0.975 222 R CB -0.481 29.710 30.300 -0.181 0.000 0.866 222 R HN 0.829 nan 8.270 nan 0.000 0.446 223 H N -0.872 118.219 119.070 0.035 0.000 2.436 223 H HA 0.011 4.544 4.556 -0.038 0.000 0.294 223 H C 1.660 177.045 175.328 0.096 0.000 1.048 223 H CA 1.340 57.460 56.048 0.119 0.000 1.353 223 H CB 0.162 29.964 29.762 0.066 0.000 1.414 223 H HN 0.101 nan 8.280 nan 0.000 0.536 224 C N -0.372 118.965 119.300 0.062 0.000 2.469 224 C HA 0.225 4.662 4.460 -0.038 0.000 0.309 224 C C 0.726 175.720 174.990 0.005 0.000 1.385 224 C CA 0.390 59.417 59.018 0.015 0.000 1.890 224 C CB 0.002 27.794 27.740 0.088 0.000 2.245 224 C HN 0.670 nan 8.230 nan 0.000 0.530 225 K N 0.942 121.356 120.400 0.025 0.000 3.129 225 K HA -0.154 4.143 4.320 -0.038 0.000 0.273 225 K C 0.099 176.711 176.600 0.021 0.000 1.123 225 K CA 1.023 57.322 56.287 0.020 0.000 0.800 225 K CB -1.949 30.563 32.500 0.019 0.000 1.238 225 K HN 0.795 nan 8.250 nan 0.000 0.492 226 T N -3.181 111.392 114.554 0.031 0.000 2.831 226 T HA 0.547 4.874 4.350 -0.038 0.000 0.287 226 T C -0.039 174.689 174.700 0.047 0.000 1.070 226 T CA -0.694 61.427 62.100 0.035 0.000 1.010 226 T CB 1.249 70.139 68.868 0.037 0.000 1.264 226 T HN 0.233 nan 8.240 nan 0.000 0.532 227 N N -0.342 118.387 118.700 0.049 0.000 2.374 227 N HA 0.357 5.074 4.740 -0.038 0.000 0.241 227 N C -1.006 174.557 175.510 0.090 0.000 1.262 227 N CA -0.305 52.781 53.050 0.061 0.000 0.880 227 N CB 0.080 38.597 38.487 0.051 0.000 1.105 227 N HN 0.703 nan 8.380 nan 0.000 0.438 228 I N 0.853 121.496 120.570 0.122 0.000 2.692 228 I HA 0.533 4.680 4.170 -0.038 0.000 0.293 228 I C -1.436 174.824 176.117 0.240 0.000 1.200 228 I CA -0.695 60.732 61.300 0.211 0.000 1.036 228 I CB 2.138 40.267 38.000 0.214 0.000 1.258 228 I HN 0.496 nan 8.210 nan 0.000 0.421 229 V N 4.842 124.870 119.914 0.190 0.000 3.048 229 V HA 0.504 4.601 4.120 -0.038 0.000 0.303 229 V C -0.654 175.165 176.094 -0.457 0.000 1.214 229 V CA -0.466 61.806 62.300 -0.046 0.000 0.984 229 V CB 2.768 34.580 31.823 -0.017 0.000 1.054 229 V HN 0.781 nan 8.190 nan 0.000 0.430 230 T N 4.649 118.793 114.554 -0.682 0.000 2.817 230 T HA 0.358 4.685 4.350 -0.038 0.000 0.295 230 T C 0.980 175.503 174.700 -0.295 0.000 0.958 230 T CA 0.446 62.108 62.100 -0.730 0.000 1.157 230 T CB 1.345 70.001 68.868 -0.352 0.000 0.898 230 T HN 0.993 nan 8.240 nan 0.000 0.536 231 A N 3.548 126.244 122.820 -0.207 0.000 1.924 231 A HA 0.429 4.726 4.320 -0.038 0.000 0.211 231 A C 1.238 178.784 177.584 -0.063 0.000 1.198 231 A CA 0.574 52.561 52.037 -0.084 0.000 0.657 231 A CB 0.066 19.053 19.000 -0.023 0.000 0.852 231 A HN 0.976 nan 8.150 nan 0.000 0.454 232 S N -2.538 113.127 115.700 -0.058 0.000 2.595 232 S HA 0.577 5.024 4.470 -0.038 0.000 0.270 232 S C -1.430 173.109 174.600 -0.103 0.000 1.145 232 S CA -0.359 57.803 58.200 -0.065 0.000 0.825 232 S CB 1.252 64.423 63.200 -0.048 0.000 1.107 232 S HN 0.684 nan 8.310 nan 0.000 0.461 233 V N 1.290 121.097 119.914 -0.179 0.000 2.686 233 V HA 0.689 4.786 4.120 -0.038 0.000 0.306 233 V C -1.463 174.498 176.094 -0.222 0.000 1.065 233 V CA -0.574 61.509 62.300 -0.363 0.000 0.894 233 V CB 1.789 33.232 31.823 -0.632 0.000 1.004 233 V HN 0.985 nan 8.190 nan 0.000 0.424 234 D N 2.147 122.449 120.400 -0.163 0.000 2.527 234 D HA 0.752 5.369 4.640 -0.038 0.000 0.233 234 D C 0.415 176.693 176.300 -0.038 0.000 1.063 234 D CA 0.356 54.322 54.000 -0.056 0.000 0.880 234 D CB 1.830 42.644 40.800 0.024 0.000 1.457 234 D HN 1.139 nan 8.370 nan 0.000 0.475 235 A N 1.332 124.132 122.820 -0.033 0.000 2.640 235 A HA -0.228 4.069 4.320 -0.038 0.000 0.300 235 A C 0.211 177.698 177.584 -0.162 0.000 1.499 235 A CA 0.261 52.270 52.037 -0.046 0.000 0.759 235 A CB -2.165 16.875 19.000 0.066 0.000 1.048 235 A HN 0.511 nan 8.150 nan 0.000 0.450 236 I N 1.210 121.649 120.570 -0.218 0.000 2.680 236 I HA 0.023 4.170 4.170 -0.038 0.000 0.286 236 I C 0.279 176.140 176.117 -0.426 0.000 1.144 236 I CA 0.280 61.366 61.300 -0.356 0.000 1.370 236 I CB -0.024 37.779 38.000 -0.328 0.000 1.420 236 I HN 0.391 nan 8.210 nan 0.000 0.540 237 N N 7.443 125.821 118.700 -0.537 0.000 2.407 237 N HA 0.373 5.090 4.740 -0.038 0.000 0.277 237 N C -0.983 174.031 175.510 -0.827 0.000 0.995 237 N CA -0.517 52.198 53.050 -0.558 0.000 0.903 237 N CB 1.704 39.896 38.487 -0.491 0.000 1.218 237 N HN 0.253 nan 8.380 nan 0.000 0.487 238 F N 1.349 121.120 119.950 -0.297 0.000 2.390 238 F HA 0.268 4.774 4.527 -0.035 0.000 0.361 238 F C 1.658 177.322 175.800 -0.227 0.000 1.124 238 F CA -0.471 57.397 58.000 -0.221 0.000 1.149 238 F CB 0.723 39.668 39.000 -0.092 0.000 1.160 238 F HN 0.552 nan 8.300 nan 0.000 0.501 239 H N 0.310 119.460 119.070 0.134 0.000 2.343 239 H HA 0.037 4.570 4.556 -0.039 0.000 0.303 239 H C 0.140 175.522 175.328 0.091 0.000 1.068 239 H CA 1.339 57.440 56.048 0.088 0.000 1.359 239 H CB 0.271 30.071 29.762 0.063 0.000 1.402 239 H HN 0.658 nan 8.280 nan 0.000 0.515 240 D N -1.266 119.278 120.400 0.239 0.000 2.665 240 D HA 0.188 4.805 4.640 -0.038 0.000 0.287 240 D C -1.116 175.258 176.300 0.124 0.000 1.266 240 D CA -1.001 53.068 54.000 0.115 0.000 0.830 240 D CB 1.053 41.857 40.800 0.006 0.000 1.356 240 D HN -0.070 nan 8.370 nan 0.000 0.437 241 K N -0.231 120.136 120.400 -0.056 0.000 2.402 241 K HA 0.347 4.644 4.320 -0.038 0.000 0.265 241 K C -0.152 176.486 176.600 0.062 0.000 0.978 241 K CA 0.159 56.358 56.287 -0.147 0.000 0.913 241 K CB 0.288 32.412 32.500 -0.626 0.000 0.954 241 K HN 0.364 nan 8.250 nan 0.000 0.511 242 I N 1.090 121.704 120.570 0.074 0.000 2.478 242 I HA 0.291 4.438 4.170 -0.038 0.000 0.287 242 I C -0.169 176.091 176.117 0.238 0.000 1.042 242 I CA -0.746 60.659 61.300 0.176 0.000 1.067 242 I CB 1.928 40.002 38.000 0.122 0.000 1.233 242 I HN 0.489 nan 8.210 nan 0.000 0.431 243 R N 4.937 125.603 120.500 0.277 0.000 2.643 243 R HA 0.349 4.666 4.340 -0.038 0.000 0.272 243 R C -0.003 176.393 176.300 0.161 0.000 0.995 243 R CA -0.809 55.478 56.100 0.312 0.000 1.032 243 R CB 1.498 32.008 30.300 0.349 0.000 1.126 243 R HN 0.545 nan 8.270 nan 0.000 0.505 244 K N 1.259 121.719 120.400 0.099 0.000 2.550 244 K HA -0.115 4.182 4.320 -0.038 0.000 0.280 244 K C 0.244 176.880 176.600 0.061 0.000 0.987 244 K CA 1.607 57.925 56.287 0.052 0.000 1.048 244 K CB 0.024 32.531 32.500 0.011 0.000 0.879 244 K HN 0.839 nan 8.250 nan 0.000 0.491 245 G N 2.729 111.559 108.800 0.051 0.000 2.148 245 G HA2 -0.264 3.673 3.960 -0.038 0.000 0.254 245 G HA3 -0.264 3.673 3.960 -0.038 0.000 0.254 245 G C 0.091 175.025 174.900 0.057 0.000 0.981 245 G CA 0.093 45.221 45.100 0.047 0.000 0.670 245 G HN 0.672 nan 8.290 nan 0.000 0.528 246 C N 0.344 119.685 119.300 0.069 0.000 2.405 246 C HA 0.668 5.105 4.460 -0.038 0.000 0.365 246 C C 1.118 176.135 174.990 0.044 0.000 1.233 246 C CA -0.176 58.880 59.018 0.064 0.000 2.230 246 C CB 1.035 28.822 27.740 0.079 0.000 2.443 246 C HN 1.053 nan 8.230 nan 0.000 0.556 247 V N 4.750 124.680 119.914 0.027 0.000 2.383 247 V HA 0.636 4.733 4.120 -0.038 0.000 0.275 247 V C -0.214 175.881 176.094 0.002 0.000 1.036 247 V CA -0.224 62.088 62.300 0.021 0.000 0.889 247 V CB 0.703 32.533 31.823 0.010 0.000 0.985 247 V HN 0.757 nan 8.190 nan 0.000 0.459 248 I N 2.158 122.741 120.570 0.021 0.000 2.412 248 I HA 0.671 4.818 4.170 -0.038 0.000 0.296 248 I C -0.143 175.982 176.117 0.013 0.000 0.987 248 I CA -0.273 61.025 61.300 -0.003 0.000 1.180 248 I CB 1.879 39.882 38.000 0.006 0.000 1.340 248 I HN 0.532 nan 8.210 nan 0.000 0.455 249 T N 7.392 121.936 114.554 -0.017 0.000 2.770 249 T HA 0.548 4.875 4.350 -0.038 0.000 0.297 249 T C -0.137 174.555 174.700 -0.013 0.000 0.997 249 T CA -0.127 61.968 62.100 -0.009 0.000 0.949 249 T CB 0.523 69.377 68.868 -0.023 0.000 0.941 249 T HN 0.400 nan 8.240 nan 0.000 0.457 250 I N 3.245 123.815 120.570 0.000 0.000 2.307 250 I HA 0.268 4.415 4.170 -0.038 0.000 0.287 250 I C 0.482 176.583 176.117 -0.027 0.000 1.054 250 I CA -0.069 61.222 61.300 -0.015 0.000 1.218 250 I CB 0.823 38.813 38.000 -0.017 0.000 1.398 250 I HN 0.452 nan 8.210 nan 0.000 0.475 251 S N 3.746 119.427 115.700 -0.031 0.000 2.541 251 S HA 0.838 5.285 4.470 -0.038 0.000 0.283 251 S C 0.255 174.830 174.600 -0.042 0.000 1.196 251 S CA -0.753 57.427 58.200 -0.033 0.000 1.062 251 S CB 1.701 64.887 63.200 -0.023 0.000 1.009 251 S HN 0.752 nan 8.310 nan 0.000 0.502 252 G N 1.381 110.153 108.800 -0.047 0.000 2.591 252 G HA2 0.697 4.634 3.960 -0.038 0.000 0.306 252 G HA3 0.697 4.634 3.960 -0.038 0.000 0.306 252 G C -1.233 173.653 174.900 -0.023 0.000 1.334 252 G CA -1.102 43.969 45.100 -0.048 0.000 0.981 252 G HN 0.719 nan 8.290 nan 0.000 0.491 253 R N 1.130 121.636 120.500 0.008 0.000 2.564 253 R HA 0.634 4.952 4.340 -0.038 0.000 0.284 253 R C -0.496 175.836 176.300 0.053 0.000 1.031 253 R CA -1.051 55.067 56.100 0.031 0.000 0.904 253 R CB 1.804 32.133 30.300 0.049 0.000 1.199 253 R HN 0.498 nan 8.270 nan 0.000 0.443 254 M N 2.733 122.353 119.600 0.033 0.000 2.239 254 M HA 0.086 4.543 4.480 -0.038 0.000 0.348 254 M C 0.277 176.626 176.300 0.083 0.000 1.239 254 M CA 0.628 55.941 55.300 0.022 0.000 1.114 254 M CB 1.202 33.754 32.600 -0.081 0.000 1.641 254 M HN 1.008 nan 8.290 nan 0.000 0.453 255 T N 2.237 116.860 114.554 0.115 0.000 3.056 255 T HA 0.266 4.593 4.350 -0.038 0.000 0.241 255 T C -0.143 174.655 174.700 0.163 0.000 1.006 255 T CA -0.170 62.026 62.100 0.161 0.000 1.115 255 T CB 0.169 69.149 68.868 0.187 0.000 0.939 255 T HN 0.620 nan 8.240 nan 0.000 0.462 256 F N 2.162 122.023 119.950 -0.148 0.000 2.641 256 F HA 0.548 5.052 4.527 -0.038 0.000 0.308 256 F C -1.795 173.811 175.800 -0.323 0.000 1.105 256 F CA -0.661 57.066 58.000 -0.455 0.000 0.964 256 F CB 1.900 40.516 39.000 -0.639 0.000 1.294 256 F HN 0.171 nan 8.300 nan 0.000 0.442 257 T N 1.373 115.032 114.554 -1.491 0.000 2.848 257 T HA 0.654 4.981 4.350 -0.038 0.000 0.285 257 T C -0.373 173.318 174.700 -1.681 0.000 0.995 257 T CA -0.331 61.035 62.100 -1.224 0.000 0.970 257 T CB 1.338 69.944 68.868 -0.437 0.000 0.976 257 T HN 0.850 nan 8.240 nan 0.000 0.441 258 S N 2.085 117.060 115.700 -1.208 0.000 2.694 258 S HA 0.303 4.750 4.470 -0.038 0.000 0.278 258 S C 1.329 175.740 174.600 -0.316 0.000 1.152 258 S CA -0.647 57.137 58.200 -0.692 0.000 1.010 258 S CB 0.540 63.271 63.200 -0.783 0.000 1.104 258 S HN 0.859 nan 8.310 nan 0.000 0.547 259 N N 0.636 119.242 118.700 -0.156 0.000 2.094 259 N HA -0.151 4.566 4.740 -0.038 0.000 0.191 259 N C 0.597 176.085 175.510 -0.037 0.000 1.023 259 N CA 1.204 54.218 53.050 -0.059 0.000 0.857 259 N CB -0.167 38.315 38.487 -0.008 0.000 1.013 259 N HN 0.598 nan 8.380 nan 0.000 0.426 260 K N -0.051 120.337 120.400 -0.020 0.000 2.676 260 K HA 0.142 4.440 4.320 -0.038 0.000 0.205 260 K C -0.938 175.686 176.600 0.039 0.000 1.084 260 K CA -0.297 56.004 56.287 0.023 0.000 1.057 260 K CB 1.198 33.729 32.500 0.052 0.000 0.791 260 K HN 0.108 nan 8.250 nan 0.000 0.484 261 S N -0.225 115.467 115.700 -0.013 0.000 2.537 261 S HA 0.595 5.042 4.470 -0.038 0.000 0.271 261 S C -1.007 173.551 174.600 -0.070 0.000 1.148 261 S CA -1.022 57.194 58.200 0.027 0.000 0.868 261 S CB 1.449 64.733 63.200 0.140 0.000 1.115 261 S HN 0.063 nan 8.310 nan 0.000 0.461 262 M N 2.125 121.736 119.600 0.019 0.000 2.393 262 M HA 0.526 4.983 4.480 -0.038 0.000 0.316 262 M C -0.512 175.834 176.300 0.076 0.000 1.087 262 M CA -0.271 55.002 55.300 -0.044 0.000 0.937 262 M CB 2.166 34.748 32.600 -0.030 0.000 1.668 262 M HN 0.843 nan 8.290 nan 0.000 0.438 263 E N 3.443 123.675 120.200 0.053 0.000 2.179 263 E HA 0.650 4.977 4.350 -0.038 0.000 0.275 263 E C -1.653 175.052 176.600 0.175 0.000 0.945 263 E CA -0.520 55.989 56.400 0.181 0.000 0.792 263 E CB 1.390 31.218 29.700 0.214 0.000 1.125 263 E HN 0.641 nan 8.360 nan 0.000 0.397 264 I N 3.490 124.222 120.570 0.270 0.000 2.478 264 I HA 0.195 4.342 4.170 -0.038 0.000 0.287 264 I C -0.279 176.031 176.117 0.321 0.000 1.042 264 I CA -0.613 60.818 61.300 0.219 0.000 1.067 264 I CB 1.943 40.012 38.000 0.115 0.000 1.233 264 I HN 0.511 nan 8.210 nan 0.000 0.431 265 E N 5.917 126.277 120.200 0.268 0.000 2.289 265 E HA 0.460 4.787 4.350 -0.038 0.000 0.278 265 E C -1.391 175.230 176.600 0.036 0.000 1.032 265 E CA -0.453 56.025 56.400 0.131 0.000 0.854 265 E CB 1.311 31.082 29.700 0.118 0.000 1.046 265 E HN 0.368 nan 8.360 nan 0.000 0.409 266 V N 6.246 126.160 119.914 -0.000 0.000 2.495 266 V HA 0.403 4.500 4.120 -0.038 0.000 0.298 266 V C -0.212 175.855 176.094 -0.044 0.000 1.031 266 V CA -0.737 61.558 62.300 -0.008 0.000 0.871 266 V CB 1.369 33.212 31.823 0.032 0.000 0.988 266 V HN 0.617 nan 8.190 nan 0.000 0.432 267 L N 4.665 125.865 121.223 -0.039 0.000 2.354 267 L HA 0.788 5.105 4.340 -0.038 0.000 0.269 267 L C -0.944 175.911 176.870 -0.025 0.000 1.005 267 L CA -0.943 53.876 54.840 -0.036 0.000 0.819 267 L CB 2.324 44.362 42.059 -0.035 0.000 1.311 267 L HN 0.345 nan 8.230 nan 0.000 0.423 268 V N 0.848 120.753 119.914 -0.015 0.000 2.443 268 V HA 0.416 4.513 4.120 -0.038 0.000 0.293 268 V C -1.027 175.037 176.094 -0.050 0.000 1.021 268 V CA -0.668 61.620 62.300 -0.020 0.000 0.848 268 V CB 1.771 33.598 31.823 0.007 0.000 0.998 268 V HN 0.613 nan 8.190 nan 0.000 0.424 269 D N 3.209 123.557 120.400 -0.086 0.000 2.198 269 D HA 0.795 5.412 4.640 -0.038 0.000 0.247 269 D C -0.169 175.987 176.300 -0.240 0.000 1.010 269 D CA -0.089 53.813 54.000 -0.163 0.000 0.880 269 D CB 2.404 43.138 40.800 -0.109 0.000 1.209 269 D HN 0.748 nan 8.370 nan 0.000 0.451 270 A N 1.469 123.994 122.820 -0.490 0.000 2.343 270 A HA 0.518 4.815 4.320 -0.038 0.000 0.316 270 A C -1.057 176.318 177.584 -0.348 0.000 1.104 270 A CA -0.679 51.072 52.037 -0.477 0.000 0.768 270 A CB 1.230 19.824 19.000 -0.677 0.000 1.213 270 A HN 0.328 nan 8.150 nan 0.000 0.456 271 D N 2.846 123.179 120.400 -0.112 0.000 2.492 271 D HA 0.492 5.109 4.640 -0.038 0.000 0.248 271 D C -2.732 173.596 176.300 0.048 0.000 1.101 271 D CA -1.175 52.822 54.000 -0.005 0.000 0.840 271 D CB 2.256 43.051 40.800 -0.007 0.000 1.209 271 D HN 0.159 nan 8.370 nan 0.000 0.524 272 P HA -0.035 nan 4.420 nan 0.000 0.267 272 P C 1.223 178.556 177.300 0.056 0.000 1.200 272 P CA -0.282 62.872 63.100 0.089 0.000 0.772 272 P CB 0.784 32.545 31.700 0.102 0.000 0.855 273 V N 0.486 120.428 119.914 0.047 0.000 3.461 273 V HA 0.066 4.163 4.120 -0.038 0.000 0.267 273 V C 0.479 176.590 176.094 0.029 0.000 1.186 273 V CA 0.813 63.133 62.300 0.032 0.000 1.154 273 V CB -0.371 31.468 31.823 0.027 0.000 0.802 273 V HN 0.158 nan 8.190 nan 0.000 0.474 274 V N 2.048 121.983 119.914 0.035 0.000 2.447 274 V HA 0.550 4.647 4.120 -0.038 0.000 0.292 274 V C -0.473 175.642 176.094 0.035 0.000 1.021 274 V CA -0.524 61.794 62.300 0.030 0.000 0.850 274 V CB 0.705 32.544 31.823 0.026 0.000 1.005 274 V HN 0.598 nan 8.190 nan 0.000 0.426 280 R N 1.481 122.043 120.500 0.102 0.000 2.502 280 R HA 0.008 4.326 4.340 -0.038 0.000 0.292 280 R C -0.897 175.486 176.300 0.137 0.000 0.998 280 R CA 0.612 56.757 56.100 0.075 0.000 1.056 280 R CB -0.225 30.086 30.300 0.019 0.000 0.939 280 R HN 0.457 nan 8.270 nan 0.000 0.411 281 Y N 1.028 121.333 120.300 0.009 0.000 2.512 281 Y HA 0.427 4.953 4.550 -0.040 0.000 0.348 281 Y C -0.887 175.020 175.900 0.011 0.000 0.990 281 Y CA -1.737 56.366 58.100 0.004 0.000 1.033 281 Y CB 0.853 39.316 38.460 0.005 0.000 1.259 281 Y HN 0.441 nan 8.280 nan 0.000 0.461 282 R N 2.501 123.054 120.500 0.089 0.000 2.343 282 R HA 0.546 4.863 4.340 -0.038 0.000 0.326 282 R C 0.109 176.497 176.300 0.146 0.000 1.055 282 R CA 0.832 56.949 56.100 0.028 0.000 0.961 282 R CB 0.497 30.779 30.300 -0.031 0.000 0.978 282 R HN 0.957 nan 8.270 nan 0.000 0.443 283 A N 3.512 126.377 122.820 0.076 0.000 1.973 283 A HA 0.536 4.833 4.320 -0.038 0.000 0.210 283 A C 0.342 178.061 177.584 0.225 0.000 1.200 283 A CA 0.866 53.010 52.037 0.178 0.000 0.707 283 A CB 0.151 19.177 19.000 0.043 0.000 0.862 283 A HN 0.738 nan 8.150 nan 0.000 0.461 284 A N -0.992 121.919 122.820 0.150 0.000 2.609 284 A HA 0.711 5.008 4.320 -0.038 0.000 0.291 284 A C -0.476 177.103 177.584 -0.008 0.000 1.096 284 A CA 0.191 52.216 52.037 -0.020 0.000 0.684 284 A CB 0.865 19.791 19.000 -0.123 0.000 1.282 284 A HN 1.344 nan 8.150 nan 0.000 0.412 285 S N -0.746 114.865 115.700 -0.149 0.000 2.596 285 S HA 0.987 5.434 4.470 -0.038 0.000 0.270 285 S C -0.632 173.821 174.600 -0.245 0.000 1.155 285 S CA -0.072 58.052 58.200 -0.128 0.000 0.827 285 S CB 1.407 64.589 63.200 -0.031 0.000 1.130 285 S HN 2.648 nan 8.310 nan 0.000 0.467 286 A N 0.575 123.236 122.820 -0.265 0.000 2.597 286 A HA 0.726 5.023 4.320 -0.038 0.000 0.292 286 A C -2.155 175.228 177.584 -0.335 0.000 1.057 286 A CA -0.797 51.075 52.037 -0.275 0.000 0.674 286 A CB 0.649 19.569 19.000 -0.134 0.000 1.278 286 A HN 0.772 nan 8.150 nan 0.000 0.416 287 F N 0.654 120.602 119.950 -0.003 0.000 2.426 287 F HA 0.686 5.191 4.527 -0.037 0.000 0.348 287 F C -0.554 175.243 175.800 -0.006 0.000 1.124 287 F CA -0.471 57.570 58.000 0.069 0.000 1.008 287 F CB 1.366 40.383 39.000 0.027 0.000 1.139 287 F HN 0.381 nan 8.300 nan 0.000 0.452 288 F N 0.950 121.046 119.950 0.244 0.000 2.421 288 F HA 0.447 4.950 4.527 -0.039 0.000 0.337 288 F C 0.562 176.512 175.800 0.249 0.000 1.105 288 F CA -0.971 57.165 58.000 0.227 0.000 1.049 288 F CB 1.897 41.073 39.000 0.294 0.000 1.139 288 F HN 0.302 nan 8.300 nan 0.000 0.479 289 T N 3.199 117.938 114.554 0.308 0.000 2.756 289 T HA 0.472 4.799 4.350 -0.038 0.000 0.290 289 T C -1.044 173.788 174.700 0.220 0.000 0.985 289 T CA -0.292 61.967 62.100 0.265 0.000 0.955 289 T CB -0.096 68.885 68.868 0.188 0.000 0.930 289 T HN 0.352 nan 8.240 nan 0.000 0.451 290 Y N 2.944 123.324 120.300 0.133 0.000 2.419 290 Y HA 0.683 5.210 4.550 -0.039 0.000 0.328 290 Y C 0.224 176.170 175.900 0.077 0.000 1.162 290 Y CA -0.608 57.554 58.100 0.103 0.000 1.174 290 Y CB 1.901 40.412 38.460 0.084 0.000 1.228 290 Y HN 0.527 nan 8.280 nan 0.000 0.473 291 V N 1.509 121.524 119.914 0.169 0.000 2.962 291 V HA 0.493 4.590 4.120 -0.038 0.000 0.313 291 V C -0.975 175.200 176.094 0.135 0.000 1.099 291 V CA -0.759 61.612 62.300 0.118 0.000 0.971 291 V CB 2.407 34.263 31.823 0.055 0.000 1.028 291 V HN 0.704 nan 8.190 nan 0.000 0.430 292 S N 4.271 120.035 115.700 0.106 0.000 2.478 292 S HA 0.707 5.154 4.470 -0.038 0.000 0.312 292 S C -1.002 173.636 174.600 0.063 0.000 1.094 292 S CA -0.568 57.687 58.200 0.093 0.000 1.081 292 S CB 0.553 63.806 63.200 0.088 0.000 1.007 292 S HN 0.532 nan 8.310 nan 0.000 0.475 293 L N 5.857 127.113 121.223 0.055 0.000 2.309 293 L HA 0.497 4.814 4.340 -0.038 0.000 0.282 293 L C 0.919 177.809 176.870 0.033 0.000 1.036 293 L CA -0.826 54.038 54.840 0.040 0.000 0.806 293 L CB 1.246 43.325 42.059 0.034 0.000 1.220 293 L HN 0.779 nan 8.230 nan 0.000 0.429 294 N N 1.652 120.368 118.700 0.028 0.000 2.405 294 N HA 0.094 4.811 4.740 -0.038 0.000 0.269 294 N C 0.124 175.646 175.510 0.020 0.000 1.249 294 N CA -0.800 52.263 53.050 0.023 0.000 0.974 294 N CB 0.892 39.391 38.487 0.020 0.000 1.204 294 N HN 0.587 nan 8.380 nan 0.000 0.565 295 Q N -0.736 119.074 119.800 0.017 0.000 2.439 295 Q HA -0.163 4.154 4.340 -0.038 0.000 0.211 295 Q C 0.609 176.617 176.000 0.014 0.000 0.978 295 Q CA 1.150 56.962 55.803 0.015 0.000 0.897 295 Q CB -0.161 28.585 28.738 0.013 0.000 0.956 295 Q HN 0.750 nan 8.270 nan 0.000 0.483 296 E N -0.949 119.259 120.200 0.014 0.000 2.437 296 E HA 0.208 4.535 4.350 -0.038 0.000 0.195 296 E C 0.592 177.200 176.600 0.013 0.000 1.029 296 E CA 0.223 56.630 56.400 0.012 0.000 0.948 296 E CB 0.271 29.978 29.700 0.011 0.000 1.082 296 E HN 0.190 nan 8.360 nan 0.000 0.456 297 G N 1.378 110.187 108.800 0.015 0.000 2.168 297 G HA2 -0.327 3.610 3.960 -0.038 0.000 0.257 297 G HA3 -0.327 3.610 3.960 -0.038 0.000 0.257 297 G C -0.078 174.832 174.900 0.016 0.000 0.997 297 G CA 0.630 45.739 45.100 0.016 0.000 0.708 297 G HN 0.315 nan 8.290 nan 0.000 0.520 298 K N 0.268 120.679 120.400 0.019 0.000 2.156 298 K HA 0.488 4.785 4.320 -0.038 0.000 0.250 298 K C -2.586 174.031 176.600 0.027 0.000 0.955 298 K CA -2.261 54.039 56.287 0.021 0.000 0.855 298 K CB 1.775 34.287 32.500 0.019 0.000 1.101 298 K HN -0.086 nan 8.250 nan 0.000 0.434 299 P HA -0.043 nan 4.420 nan 0.000 0.266 299 P C -0.646 176.677 177.300 0.037 0.000 1.195 299 P CA 0.415 63.539 63.100 0.040 0.000 0.768 299 P CB 0.421 32.150 31.700 0.048 0.000 0.838 300 M N 2.146 121.769 119.600 0.039 0.000 2.724 300 M HA 0.715 5.172 4.480 -0.038 0.000 0.310 300 M C -2.791 173.528 176.300 0.032 0.000 1.217 300 M CA -2.945 52.374 55.300 0.032 0.000 0.894 300 M CB 1.463 34.080 32.600 0.028 0.000 1.719 300 M HN -0.054 nan 8.290 nan 0.000 0.479 301 P HA 0.050 nan 4.420 nan 0.000 0.263 301 P C -1.000 176.313 177.300 0.022 0.000 1.175 301 P CA -0.058 63.053 63.100 0.018 0.000 0.761 301 P CB 0.425 32.132 31.700 0.012 0.000 0.794 302 V N 6.357 126.285 119.914 0.023 0.000 2.581 302 V HA 0.383 4.481 4.120 -0.038 0.000 0.303 302 V C -2.079 174.041 176.094 0.042 0.000 1.041 302 V CA -2.228 60.099 62.300 0.045 0.000 0.907 302 V CB 1.777 33.634 31.823 0.057 0.000 0.994 302 V HN 0.493 nan 8.190 nan 0.000 0.442 303 P HA 0.116 nan 4.420 nan 0.000 0.266 303 P C -0.924 176.457 177.300 0.135 0.000 1.195 303 P CA -0.190 62.896 63.100 -0.024 0.000 0.768 303 P CB 0.282 31.832 31.700 -0.250 0.000 0.838 304 Q N 1.731 121.579 119.800 0.080 0.000 2.286 304 Q HA 0.238 4.555 4.340 -0.038 0.000 0.257 304 Q C -0.218 175.893 176.000 0.184 0.000 0.941 304 Q CA -0.673 55.194 55.803 0.107 0.000 0.912 304 Q CB 0.741 29.506 28.738 0.045 0.000 1.192 304 Q HN 0.396 nan 8.270 nan 0.000 0.410 305 L N 3.125 124.472 121.223 0.207 0.000 2.410 305 L HA 0.153 4.470 4.340 -0.038 0.000 0.273 305 L C -0.659 176.285 176.870 0.124 0.000 1.152 305 L CA 0.128 55.094 54.840 0.209 0.000 0.855 305 L CB 0.792 42.936 42.059 0.142 0.000 1.129 305 L HN 0.371 nan 8.230 nan 0.000 0.463 306 V N 8.527 128.470 119.914 0.050 0.000 2.313 306 V HA 0.463 4.560 4.120 -0.038 0.000 0.278 306 V C -2.027 174.037 176.094 -0.051 0.000 1.017 306 V CA -1.752 60.510 62.300 -0.064 0.000 0.823 306 V CB 1.491 33.276 31.823 -0.064 0.000 1.010 306 V HN 0.796 nan 8.190 nan 0.000 0.443 307 P HA 0.241 nan 4.420 nan 0.000 0.276 307 P C 0.161 177.430 177.300 -0.051 0.000 1.264 307 P CA 0.145 63.218 63.100 -0.044 0.000 0.769 307 P CB 1.234 32.897 31.700 -0.062 0.000 0.840 308 E N 1.098 121.291 120.200 -0.011 0.000 2.166 308 E HA -0.008 4.319 4.350 -0.038 0.000 0.192 308 E C 0.871 177.469 176.600 -0.004 0.000 0.967 308 E CA 0.775 57.167 56.400 -0.013 0.000 0.840 308 E CB 0.215 29.914 29.700 -0.002 0.000 0.795 308 E HN 0.579 nan 8.360 nan 0.000 0.470 309 T N -0.645 113.915 114.554 0.011 0.000 2.897 309 T HA 0.073 4.401 4.350 -0.038 0.000 0.278 309 T C 1.200 175.911 174.700 0.018 0.000 0.981 309 T CA -0.707 61.402 62.100 0.015 0.000 0.973 309 T CB 1.329 70.211 68.868 0.023 0.000 1.092 309 T HN -0.030 nan 8.240 nan 0.000 0.543 310 E N 0.948 121.159 120.200 0.019 0.000 2.106 310 E HA -0.189 4.138 4.350 -0.038 0.000 0.192 310 E C 1.142 177.764 176.600 0.036 0.000 0.984 310 E CA 1.581 57.994 56.400 0.022 0.000 0.806 310 E CB -0.844 28.867 29.700 0.018 0.000 0.750 310 E HN 0.758 nan 8.360 nan 0.000 0.458 311 D N 1.663 122.087 120.400 0.040 0.000 2.123 311 D HA -0.161 4.457 4.640 -0.038 0.000 0.196 311 D C 1.907 178.250 176.300 0.073 0.000 0.992 311 D CA 1.769 55.800 54.000 0.052 0.000 0.833 311 D CB -0.109 40.720 40.800 0.048 0.000 0.954 311 D HN 0.421 nan 8.370 nan 0.000 0.455 312 E N -0.034 120.210 120.200 0.073 0.000 2.107 312 E HA -0.162 4.165 4.350 -0.038 0.000 0.191 312 E C 1.885 178.565 176.600 0.133 0.000 0.982 312 E CA 0.818 57.280 56.400 0.104 0.000 0.809 312 E CB 0.002 29.752 29.700 0.083 0.000 0.756 312 E HN 0.128 nan 8.360 nan 0.000 0.459 313 K N 2.173 122.621 120.400 0.081 0.000 2.097 313 K HA -0.184 4.113 4.320 -0.038 0.000 0.206 313 K C 1.961 178.640 176.600 0.132 0.000 1.049 313 K CA 1.541 57.872 56.287 0.074 0.000 0.933 313 K CB -0.011 32.498 32.500 0.015 0.000 0.717 313 K HN -0.107 nan 8.250 nan 0.000 0.442 314 K N 0.398 120.858 120.400 0.100 0.000 2.062 314 K HA -0.067 4.230 4.320 -0.038 0.000 0.205 314 K C 2.177 178.835 176.600 0.098 0.000 1.051 314 K CA 1.167 57.505 56.287 0.086 0.000 0.941 314 K CB -0.028 32.507 32.500 0.060 0.000 0.719 314 K HN 0.142 nan 8.250 nan 0.000 0.440 315 R N -0.472 120.100 120.500 0.121 0.000 2.120 315 R HA -0.128 4.189 4.340 -0.038 0.000 0.234 315 R C 2.258 178.637 176.300 0.132 0.000 1.123 315 R CA 1.339 57.510 56.100 0.118 0.000 0.975 315 R CB -0.356 30.031 30.300 0.144 0.000 0.866 315 R HN 0.210 nan 8.270 nan 0.000 0.446 316 F N 2.218 122.207 119.950 0.065 0.000 2.051 316 F HA -0.227 4.278 4.527 -0.038 0.000 0.296 316 F C 2.236 178.038 175.800 0.004 0.000 1.122 316 F CA 1.697 59.769 58.000 0.119 0.000 1.201 316 F CB -0.073 39.007 39.000 0.134 0.000 0.978 316 F HN -0.133 nan 8.300 nan 0.000 0.472 317 E N 0.660 121.004 120.200 0.239 0.000 2.070 317 E HA -0.245 4.082 4.350 -0.038 0.000 0.197 317 E C 2.129 178.654 176.600 -0.125 0.000 1.004 317 E CA 1.891 58.325 56.400 0.057 0.000 0.805 317 E CB -0.429 29.318 29.700 0.077 0.000 0.744 317 E HN 0.559 nan 8.360 nan 0.000 0.451 318 E N -0.890 119.245 120.200 -0.108 0.000 2.077 318 E HA -0.130 4.197 4.350 -0.038 0.000 0.193 318 E C 2.107 178.503 176.600 -0.339 0.000 0.989 318 E CA 0.960 57.254 56.400 -0.177 0.000 0.800 318 E CB -0.339 29.293 29.700 -0.114 0.000 0.746 318 E HN 0.379 nan 8.360 nan 0.000 0.452 319 G N 1.551 110.110 108.800 -0.401 0.000 2.440 319 G HA2 -0.337 3.600 3.960 -0.038 0.000 0.218 319 G HA3 -0.337 3.600 3.960 -0.038 0.000 0.218 319 G C 1.496 175.711 174.900 -1.142 0.000 1.154 319 G CA 1.044 45.792 45.100 -0.587 0.000 0.767 319 G HN 0.129 nan 8.290 nan 0.000 0.552 320 K N 0.153 119.641 120.400 -1.519 0.000 2.032 320 K HA -0.061 4.236 4.320 -0.038 0.000 0.209 320 K C 2.681 178.937 176.600 -0.572 0.000 1.048 320 K CA 1.510 56.952 56.287 -1.409 0.000 0.927 320 K CB -0.688 31.361 32.500 -0.752 0.000 0.712 320 K HN 0.228 nan 8.250 nan 0.000 0.441 321 G N 0.935 109.504 108.800 -0.385 0.000 2.491 321 G HA2 -0.305 3.632 3.960 -0.038 0.000 0.218 321 G HA3 -0.305 3.632 3.960 -0.038 0.000 0.218 321 G C 1.441 176.219 174.900 -0.204 0.000 1.180 321 G CA 1.093 46.058 45.100 -0.224 0.000 0.774 321 G HN 0.323 nan 8.290 nan 0.000 0.562 322 R N -1.025 119.318 120.500 -0.260 0.000 2.096 322 R HA -0.084 4.234 4.340 -0.038 0.000 0.235 322 R C 2.355 178.572 176.300 -0.138 0.000 1.127 322 R CA 1.351 57.323 56.100 -0.213 0.000 0.968 322 R CB -0.535 29.583 30.300 -0.303 0.000 0.861 322 R HN 0.575 nan 8.270 nan 0.000 0.440 323 Y N 1.416 121.554 120.300 -0.270 0.000 2.200 323 Y HA -0.138 4.389 4.550 -0.038 0.000 0.290 323 Y C 1.847 177.691 175.900 -0.093 0.000 1.137 323 Y CA 1.377 59.397 58.100 -0.134 0.000 1.163 323 Y CB -0.145 38.275 38.460 -0.067 0.000 0.988 323 Y HN -0.071 nan 8.280 nan 0.000 0.518 324 L N 0.206 121.399 121.223 -0.050 0.000 2.201 324 L HA -0.211 4.106 4.340 -0.038 0.000 0.212 324 L C 2.284 179.061 176.870 -0.155 0.000 1.105 324 L CA 1.200 55.981 54.840 -0.099 0.000 0.775 324 L CB -0.529 41.529 42.059 -0.002 0.000 0.913 324 L HN 0.322 nan 8.230 nan 0.000 0.440 325 Q N -0.623 119.090 119.800 -0.145 0.000 2.436 325 Q HA -0.006 4.311 4.340 -0.038 0.000 0.209 325 Q C 0.362 176.268 176.000 -0.156 0.000 0.965 325 Q CA 0.177 55.904 55.803 -0.128 0.000 0.910 325 Q CB 0.213 28.888 28.738 -0.105 0.000 0.980 325 Q HN 0.353 nan 8.270 nan 0.000 0.491 326 M N 0.000 119.457 119.600 -0.238 0.000 2.572 326 M HA 0.000 4.457 4.480 -0.038 0.000 0.227 326 M CA 0.000 55.138 55.300 -0.271 0.000 0.988 326 M CB 0.000 32.465 32.600 -0.224 0.000 1.302 326 M HN 0.000 nan 8.290 nan 0.000 0.411