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 1aox_1_A DATA FIRST_RESID 139 DATA SEQUENCE SCPSLIDVVV VCDESNSIYP WDAVKNFLEK FVQGLDIGPT KTQVGLIQYA DATA SEQUENCE NNPRVVFNLN TYKTKEEMIV ATSQTSQYGG DLTNTFGAIQ YARKYAYSAA DATA SEQUENCE SGGRRSATKV MVVVTDGESH DGSMLKAVID QCNHDNILRF GIAVLGYLNR DATA SEQUENCE NALDTKNLIK EIKAIASIPT ERYFFNVSDE AALLEKAGTL GEQIFSIEGG DATA SEQUENCE T 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 139 S HA 0.000 nan 4.470 nan 0.000 0.327 139 S C 0.000 174.607 174.600 0.012 0.000 1.055 139 S CA 0.000 58.204 58.200 0.006 0.000 1.107 139 S CB 0.000 63.208 63.200 0.013 0.000 0.593 140 C N 2.850 122.159 119.300 0.015 0.000 2.391 140 C HA 0.792 5.252 4.460 -0.000 0.000 0.339 140 C C -2.284 172.715 174.990 0.015 0.000 1.205 140 C CA -1.318 57.707 59.018 0.012 0.000 1.937 140 C CB 0.988 28.734 27.740 0.009 0.000 2.341 140 C HN 0.782 nan 8.230 nan 0.000 0.516 141 P HA 0.100 nan 4.420 nan 0.000 0.264 141 P C 0.363 177.658 177.300 -0.008 0.000 1.193 141 P CA 1.128 64.228 63.100 -0.000 0.000 0.763 141 P CB 0.900 32.594 31.700 -0.009 0.000 0.810 142 S N 0.007 115.700 115.700 -0.012 0.000 2.596 142 S HA -0.172 4.298 4.470 -0.000 0.000 0.260 142 S C 0.260 174.866 174.600 0.009 0.000 1.282 142 S CA 0.779 58.966 58.200 -0.022 0.000 1.357 142 S CB -1.525 61.650 63.200 -0.042 0.000 1.674 142 S HN 0.427 nan 8.310 nan 0.000 0.641 143 L N 2.845 124.083 121.223 0.025 0.000 2.272 143 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 143 L C -0.285 176.624 176.870 0.064 0.000 1.045 143 L CA 0.255 55.120 54.840 0.040 0.000 0.842 143 L CB 0.852 42.931 42.059 0.034 0.000 1.224 143 L HN 0.219 nan 8.230 nan 0.000 0.430 144 I N 2.109 122.728 120.570 0.082 0.000 2.418 144 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 144 I C -0.596 175.600 176.117 0.133 0.000 1.008 144 I CA -0.515 60.853 61.300 0.114 0.000 1.104 144 I CB 1.821 39.901 38.000 0.134 0.000 1.264 144 I HN 0.383 nan 8.210 nan 0.000 0.438 145 D N 6.110 126.608 120.400 0.165 0.000 2.412 145 D HA 0.368 5.008 4.640 -0.000 0.000 0.224 145 D C -0.397 176.082 176.300 0.299 0.000 1.093 145 D CA -0.055 54.079 54.000 0.223 0.000 0.850 145 D CB 2.092 43.056 40.800 0.272 0.000 1.046 145 D HN 0.084 nan 8.370 nan 0.000 0.507 146 V N 2.871 122.936 119.914 0.252 0.000 2.417 146 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 146 V C 0.213 176.442 176.094 0.226 0.000 1.024 146 V CA -0.820 61.642 62.300 0.270 0.000 0.861 146 V CB 2.056 34.021 31.823 0.237 0.000 0.985 146 V HN 0.181 nan 8.190 nan 0.000 0.436 147 V N 5.669 125.712 119.914 0.214 0.000 2.378 147 V HA 0.373 4.493 4.120 -0.000 0.000 0.288 147 V C -0.123 176.034 176.094 0.105 0.000 1.016 147 V CA -0.574 61.765 62.300 0.065 0.000 0.840 147 V CB 1.974 33.677 31.823 -0.200 0.000 0.994 147 V HN 0.635 nan 8.190 nan 0.000 0.431 148 V N 6.183 126.140 119.914 0.072 0.000 2.385 148 V HA 0.312 4.432 4.120 -0.000 0.000 0.269 148 V C 0.128 176.249 176.094 0.045 0.000 1.043 148 V CA -0.381 61.954 62.300 0.058 0.000 0.906 148 V CB 1.661 33.511 31.823 0.045 0.000 0.995 148 V HN 0.675 nan 8.190 nan 0.000 0.467 149 V N 6.182 126.142 119.914 0.076 0.000 2.293 149 V HA 0.494 4.614 4.120 -0.000 0.000 0.275 149 V C -0.269 175.955 176.094 0.216 0.000 1.021 149 V CA -0.286 62.080 62.300 0.110 0.000 0.815 149 V CB 0.890 32.730 31.823 0.028 0.000 1.025 149 V HN 0.959 nan 8.190 nan 0.000 0.448 150 C N 6.601 126.044 119.300 0.239 0.000 2.303 150 C HA 0.473 4.933 4.460 -0.000 0.000 0.326 150 C C 0.172 175.237 174.990 0.124 0.000 1.285 150 C CA -0.629 58.514 59.018 0.207 0.000 1.675 150 C CB 0.474 28.308 27.740 0.157 0.000 2.289 150 C HN 1.001 nan 8.230 nan 0.000 0.512 151 D N 3.365 123.720 120.400 -0.074 0.000 2.450 151 D HA 0.027 4.666 4.640 -0.000 0.000 0.247 151 D C 0.669 176.881 176.300 -0.147 0.000 1.162 151 D CA 0.583 54.277 54.000 -0.509 0.000 0.879 151 D CB 0.761 41.380 40.800 -0.301 0.000 1.163 151 D HN 0.834 nan 8.370 nan 0.000 0.472 152 E N 1.049 121.103 120.200 -0.244 0.000 2.734 152 E HA 0.126 4.476 4.350 -0.000 0.000 0.211 152 E C -0.003 176.482 176.600 -0.192 0.000 0.991 152 E CA -0.690 55.610 56.400 -0.166 0.000 1.065 152 E CB -0.028 29.489 29.700 -0.305 0.000 1.047 152 E HN 0.270 nan 8.360 nan 0.000 0.470 153 S N 0.559 116.149 115.700 -0.182 0.000 2.576 153 S HA 0.047 4.516 4.470 -0.000 0.000 0.272 153 S C 0.988 175.515 174.600 -0.122 0.000 1.352 153 S CA -0.400 57.708 58.200 -0.154 0.000 1.021 153 S CB 0.695 63.800 63.200 -0.158 0.000 0.887 153 S HN 0.168 nan 8.310 nan 0.000 0.542 154 N N 1.894 120.517 118.700 -0.128 0.000 2.192 154 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 154 N C 2.008 177.469 175.510 -0.082 0.000 1.013 154 N CA 1.619 54.607 53.050 -0.104 0.000 0.863 154 N CB -0.979 37.442 38.487 -0.111 0.000 0.990 154 N HN 0.883 nan 8.380 nan 0.000 0.430 155 S N 0.450 116.047 115.700 -0.172 0.000 2.399 155 S HA -0.052 4.417 4.470 -0.000 0.000 0.231 155 S C 1.045 175.671 174.600 0.044 0.000 1.022 155 S CA 0.241 58.316 58.200 -0.207 0.000 0.983 155 S CB -0.254 62.602 63.200 -0.573 0.000 0.803 155 S HN 0.103 nan 8.310 nan 0.000 0.480 156 I N 2.509 123.119 120.570 0.067 0.000 2.668 156 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 156 I C -0.313 175.959 176.117 0.258 0.000 1.168 156 I CA 0.423 61.820 61.300 0.162 0.000 1.424 156 I CB -0.707 37.431 38.000 0.229 0.000 1.377 156 I HN 0.438 nan 8.210 nan 0.000 0.560 157 Y N 9.271 129.633 120.300 0.104 0.000 2.390 157 Y HA 0.487 5.032 4.550 -0.008 0.000 0.324 157 Y C -2.830 173.110 175.900 0.068 0.000 1.151 157 Y CA -1.739 56.419 58.100 0.098 0.000 1.053 157 Y CB 2.281 40.791 38.460 0.083 0.000 1.277 157 Y HN 0.385 nan 8.280 nan 0.000 0.432 158 P HA 0.046 nan 4.420 nan 0.000 0.286 158 P C 0.488 177.697 177.300 -0.152 0.000 1.261 158 P CA -0.329 62.350 63.100 -0.703 0.000 0.821 158 P CB 1.441 32.691 31.700 -0.750 0.000 1.013 159 W N 2.756 123.963 121.300 -0.155 0.000 2.350 159 W HA -0.179 4.460 4.660 -0.035 0.000 0.289 159 W C 0.539 177.016 176.519 -0.070 0.000 1.215 159 W CA 1.407 58.706 57.345 -0.076 0.000 1.236 159 W CB -0.224 29.215 29.460 -0.035 0.000 1.130 159 W HN 0.354 nan 8.180 nan 0.000 0.541 160 D N 0.569 120.902 120.400 -0.113 0.000 2.149 160 D HA -0.209 4.430 4.640 -0.000 0.000 0.194 160 D C 2.355 178.514 176.300 -0.235 0.000 1.001 160 D CA 2.312 56.213 54.000 -0.165 0.000 0.849 160 D CB -0.742 39.999 40.800 -0.097 0.000 0.939 160 D HN 0.164 nan 8.370 nan 0.000 0.449 161 A N 0.037 122.717 122.820 -0.233 0.000 1.972 161 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 161 A C 2.454 179.896 177.584 -0.237 0.000 1.169 161 A CA 1.167 53.085 52.037 -0.197 0.000 0.635 161 A CB -0.499 18.398 19.000 -0.172 0.000 0.810 161 A HN 0.174 nan 8.150 nan 0.000 0.446 162 V N 0.010 119.673 119.914 -0.419 0.000 2.453 162 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 162 V C 2.361 178.197 176.094 -0.430 0.000 1.048 162 V CA 2.053 64.058 62.300 -0.492 0.000 1.049 162 V CB -0.594 30.694 31.823 -0.891 0.000 0.672 162 V HN 0.505 nan 8.190 nan 0.000 0.457 163 K N 0.192 120.240 120.400 -0.586 0.000 2.097 163 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 163 K C 2.049 178.550 176.600 -0.164 0.000 1.049 163 K CA 1.350 57.432 56.287 -0.342 0.000 0.933 163 K CB -0.261 32.073 32.500 -0.277 0.000 0.717 163 K HN 0.423 nan 8.250 nan 0.000 0.442 164 N N 0.544 119.160 118.700 -0.141 0.000 2.188 164 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 164 N C 1.668 177.158 175.510 -0.034 0.000 1.018 164 N CA 0.892 53.896 53.050 -0.077 0.000 0.858 164 N CB -0.162 38.284 38.487 -0.067 0.000 0.989 164 N HN 0.132 nan 8.380 nan 0.000 0.426 165 F N 1.577 121.431 119.950 -0.161 0.000 2.134 165 F HA -0.103 4.457 4.527 0.053 0.000 0.299 165 F C 1.923 177.674 175.800 -0.082 0.000 1.097 165 F CA 0.807 58.726 58.000 -0.136 0.000 1.264 165 F CB -0.337 38.549 39.000 -0.190 0.000 1.001 165 F HN -0.133 nan 8.300 nan 0.000 0.479 166 L N 1.232 122.311 121.223 -0.240 0.000 2.046 166 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 166 L C 2.583 179.363 176.870 -0.149 0.000 1.077 166 L CA 2.230 56.919 54.840 -0.252 0.000 0.747 166 L CB -1.552 40.472 42.059 -0.058 0.000 0.896 166 L HN 0.489 nan 8.230 nan 0.000 0.432 167 E N 0.097 120.226 120.200 -0.118 0.000 2.031 167 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 167 E C 2.252 178.778 176.600 -0.123 0.000 0.994 167 E CA 2.021 58.362 56.400 -0.098 0.000 0.800 167 E CB -0.033 29.619 29.700 -0.081 0.000 0.752 167 E HN 0.354 nan 8.360 nan 0.000 0.447 168 K N 0.612 120.933 120.400 -0.132 0.000 2.147 168 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 168 K C 1.789 178.293 176.600 -0.159 0.000 1.049 168 K CA 1.385 57.596 56.287 -0.127 0.000 0.936 168 K CB -1.205 31.239 32.500 -0.092 0.000 0.722 168 K HN 0.367 nan 8.250 nan 0.000 0.446 169 F N 0.855 120.546 119.950 -0.432 0.000 2.084 169 F HA -0.089 4.452 4.527 0.024 0.000 0.296 169 F C 2.161 177.770 175.800 -0.318 0.000 1.111 169 F CA 1.466 59.174 58.000 -0.486 0.000 1.224 169 F CB -0.394 38.129 39.000 -0.794 0.000 0.991 169 F HN -0.046 nan 8.300 nan 0.000 0.471 170 V N 1.623 121.331 119.914 -0.343 0.000 2.332 170 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 170 V C 2.210 178.122 176.094 -0.303 0.000 1.055 170 V CA 2.262 64.347 62.300 -0.359 0.000 1.038 170 V CB -1.052 30.688 31.823 -0.140 0.000 0.651 170 V HN 0.631 nan 8.190 nan 0.000 0.450 171 Q N 0.236 119.901 119.800 -0.224 0.000 2.329 171 Q HA 0.116 4.456 4.340 -0.000 0.000 0.208 171 Q C 1.313 177.205 176.000 -0.179 0.000 0.934 171 Q CA 0.859 56.559 55.803 -0.172 0.000 0.951 171 Q CB -0.065 28.600 28.738 -0.121 0.000 1.017 171 Q HN 0.518 nan 8.270 nan 0.000 0.490 172 G N 0.630 109.267 108.800 -0.271 0.000 3.377 172 G HA2 0.297 4.256 3.960 -0.000 0.000 0.257 172 G HA3 0.297 4.256 3.960 -0.000 0.000 0.257 172 G C -0.059 174.632 174.900 -0.348 0.000 1.038 172 G CA -0.321 44.610 45.100 -0.282 0.000 0.809 172 G HN 0.171 nan 8.290 nan 0.000 0.526 173 L N 0.465 121.508 121.223 -0.300 0.000 2.334 173 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 173 L C -0.909 175.954 176.870 -0.013 0.000 1.013 173 L CA -1.046 53.681 54.840 -0.189 0.000 0.816 173 L CB 2.214 44.078 42.059 -0.324 0.000 1.278 173 L HN -0.141 nan 8.230 nan 0.000 0.431 174 D N 3.093 123.572 120.400 0.132 0.000 2.470 174 D HA 0.200 4.839 4.640 -0.000 0.000 0.226 174 D C -0.184 176.132 176.300 0.027 0.000 1.196 174 D CA -0.199 53.846 54.000 0.076 0.000 0.979 174 D CB 0.234 41.076 40.800 0.070 0.000 1.059 174 D HN 0.098 nan 8.370 nan 0.000 0.515 175 I N 2.270 122.836 120.570 -0.007 0.000 2.474 175 I HA 0.587 4.757 4.170 -0.000 0.000 0.287 175 I C 1.197 177.312 176.117 -0.004 0.000 1.048 175 I CA -0.022 61.270 61.300 -0.014 0.000 1.383 175 I CB 0.702 38.678 38.000 -0.041 0.000 1.412 175 I HN 0.479 nan 8.210 nan 0.000 0.531 176 G N 7.456 116.260 108.800 0.006 0.000 2.352 176 G HA2 0.147 4.107 3.960 -0.000 0.000 0.303 176 G HA3 0.147 4.107 3.960 -0.000 0.000 0.303 176 G C -2.591 172.319 174.900 0.017 0.000 1.593 176 G CA -0.566 44.539 45.100 0.008 0.000 0.963 176 G HN 0.319 nan 8.290 nan 0.000 0.685 177 P HA -0.064 nan 4.420 nan 0.000 0.228 177 P C 1.368 178.680 177.300 0.021 0.000 1.151 177 P CA 2.025 65.138 63.100 0.021 0.000 0.770 177 P CB 0.112 31.821 31.700 0.014 0.000 0.786 178 T N -5.059 109.504 114.554 0.015 0.000 3.001 178 T HA 0.253 4.603 4.350 -0.000 0.000 0.251 178 T C 1.154 175.861 174.700 0.011 0.000 1.040 178 T CA 0.018 62.124 62.100 0.011 0.000 0.985 178 T CB 0.281 69.151 68.868 0.004 0.000 1.011 178 T HN 0.106 nan 8.240 nan 0.000 0.509 179 K N 1.135 121.543 120.400 0.014 0.000 4.564 179 K HA 0.461 4.781 4.320 -0.000 0.000 0.234 179 K C -0.255 176.366 176.600 0.035 0.000 1.062 179 K CA -0.357 55.939 56.287 0.015 0.000 1.948 179 K CB -0.178 32.327 32.500 0.007 0.000 2.935 179 K HN -0.093 nan 8.250 nan 0.000 0.681 180 T N 2.207 116.785 114.554 0.041 0.000 2.795 180 T HA 0.308 4.657 4.350 -0.000 0.000 0.282 180 T C -0.776 173.957 174.700 0.054 0.000 0.980 180 T CA -0.537 61.598 62.100 0.057 0.000 1.012 180 T CB 1.144 70.049 68.868 0.061 0.000 0.936 180 T HN 0.147 nan 8.240 nan 0.000 0.457 181 Q N 1.584 121.433 119.800 0.081 0.000 2.306 181 Q HA 0.722 5.062 4.340 -0.000 0.000 0.265 181 Q C -1.124 174.955 176.000 0.133 0.000 1.022 181 Q CA -0.948 54.913 55.803 0.095 0.000 0.853 181 Q CB 2.434 31.232 28.738 0.100 0.000 1.327 181 Q HN 0.385 nan 8.270 nan 0.000 0.449 182 V N 0.625 120.642 119.914 0.172 0.000 2.709 182 V HA 0.735 4.855 4.120 -0.000 0.000 0.308 182 V C -0.129 176.216 176.094 0.417 0.000 1.062 182 V CA -0.758 61.696 62.300 0.257 0.000 0.901 182 V CB 1.988 33.965 31.823 0.256 0.000 1.003 182 V HN 0.877 nan 8.190 nan 0.000 0.425 183 G N 2.716 111.693 108.800 0.294 0.000 2.482 183 G HA2 0.703 4.663 3.960 -0.000 0.000 0.317 183 G HA3 0.703 4.663 3.960 -0.000 0.000 0.317 183 G C -1.871 172.971 174.900 -0.097 0.000 1.241 183 G CA -0.641 44.587 45.100 0.213 0.000 0.967 183 G HN 0.572 nan 8.290 nan 0.000 0.482 184 L N 1.767 122.643 121.223 -0.578 0.000 2.349 184 L HA 0.720 5.059 4.340 -0.000 0.000 0.278 184 L C -0.870 175.810 176.870 -0.317 0.000 0.996 184 L CA -0.809 53.682 54.840 -0.581 0.000 0.825 184 L CB 1.351 42.762 42.059 -1.079 0.000 1.243 184 L HN 0.428 nan 8.230 nan 0.000 0.412 185 I N 4.576 125.070 120.570 -0.128 0.000 2.436 185 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 185 I C -0.513 175.625 176.117 0.035 0.000 1.010 185 I CA -0.535 60.737 61.300 -0.046 0.000 1.098 185 I CB 1.934 39.940 38.000 0.011 0.000 1.266 185 I HN 0.585 nan 8.210 nan 0.000 0.434 186 Q N 5.436 125.256 119.800 0.033 0.000 2.306 186 Q HA 0.606 4.946 4.340 -0.000 0.000 0.265 186 Q C -1.569 174.506 176.000 0.125 0.000 1.022 186 Q CA -0.778 55.081 55.803 0.093 0.000 0.853 186 Q CB 2.907 31.672 28.738 0.046 0.000 1.327 186 Q HN 0.572 nan 8.270 nan 0.000 0.449 187 Y N -0.939 119.346 120.300 -0.025 0.000 2.638 187 Y HA 0.848 5.393 4.550 -0.009 0.000 0.335 187 Y C -1.107 174.785 175.900 -0.013 0.000 1.155 187 Y CA -0.458 57.618 58.100 -0.039 0.000 1.046 187 Y CB 0.701 39.138 38.460 -0.037 0.000 1.303 187 Y HN 0.622 nan 8.280 nan 0.000 0.460 188 A N 1.431 124.240 122.820 -0.019 0.000 1.568 188 A HA 0.203 4.522 4.320 -0.000 0.000 0.147 188 A C 0.385 178.030 177.584 0.103 0.000 1.552 188 A CA 0.298 52.294 52.037 -0.069 0.000 2.807 188 A CB -0.598 18.341 19.000 -0.101 0.000 2.976 188 A HN 0.676 nan 8.150 nan 0.000 1.316 189 N N 1.219 119.950 118.700 0.052 0.000 2.188 189 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 189 N C -0.032 175.515 175.510 0.062 0.000 1.018 189 N CA 1.316 54.395 53.050 0.048 0.000 0.858 189 N CB 0.050 38.550 38.487 0.022 0.000 0.989 189 N HN 0.465 nan 8.380 nan 0.000 0.426 190 N N -1.124 117.606 118.700 0.049 0.000 2.416 190 N HA 0.381 5.121 4.740 -0.000 0.000 0.276 190 N C -2.893 172.615 175.510 -0.004 0.000 1.261 190 N CA -1.198 51.856 53.050 0.006 0.000 0.790 190 N CB 2.124 40.578 38.487 -0.055 0.000 1.554 190 N HN -0.202 nan 8.380 nan 0.000 0.481 191 P HA 0.352 nan 4.420 nan 0.000 0.278 191 P C -0.833 176.314 177.300 -0.254 0.000 1.238 191 P CA -0.180 62.839 63.100 -0.135 0.000 0.794 191 P CB 1.030 32.559 31.700 -0.285 0.000 0.955 192 R N 2.043 122.416 120.500 -0.211 0.000 2.518 192 R HA 0.371 4.711 4.340 -0.000 0.000 0.296 192 R C -1.502 174.684 176.300 -0.189 0.000 1.080 192 R CA -0.645 55.309 56.100 -0.244 0.000 0.922 192 R CB 1.083 31.235 30.300 -0.246 0.000 1.184 192 R HN 0.186 nan 8.270 nan 0.000 0.445 193 V N 5.795 125.590 119.914 -0.198 0.000 2.446 193 V HA 0.022 4.141 4.120 -0.000 0.000 0.276 193 V C 1.177 177.227 176.094 -0.073 0.000 1.030 193 V CA 0.059 62.296 62.300 -0.106 0.000 1.033 193 V CB 1.219 33.014 31.823 -0.047 0.000 0.993 193 V HN 0.683 nan 8.190 nan 0.000 0.477 194 V N 5.346 125.206 119.914 -0.090 0.000 2.341 194 V HA 0.185 4.305 4.120 -0.000 0.000 0.240 194 V C 0.335 176.494 176.094 0.109 0.000 1.035 194 V CA 1.182 63.460 62.300 -0.036 0.000 1.033 194 V CB -0.175 31.576 31.823 -0.119 0.000 0.678 194 V HN 0.838 nan 8.190 nan 0.000 0.464 195 F N -1.397 118.615 119.950 0.103 0.000 2.631 195 F HA 0.684 5.216 4.527 0.007 0.000 0.308 195 F C -0.958 174.886 175.800 0.073 0.000 1.097 195 F CA -1.684 56.381 58.000 0.108 0.000 0.952 195 F CB 0.626 39.785 39.000 0.265 0.000 1.307 195 F HN -0.201 nan 8.300 nan 0.000 0.450 196 N N 1.440 120.336 118.700 0.326 0.000 2.478 196 N HA 0.440 5.180 4.740 -0.000 0.000 0.275 196 N C 1.107 176.767 175.510 0.249 0.000 1.221 196 N CA -0.669 52.503 53.050 0.204 0.000 0.979 196 N CB 1.591 40.138 38.487 0.100 0.000 1.202 196 N HN 0.851 nan 8.380 nan 0.000 0.564 197 L N 0.685 122.002 121.223 0.157 0.000 2.081 197 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 197 L C 1.665 178.596 176.870 0.101 0.000 1.080 197 L CA 1.184 56.110 54.840 0.144 0.000 0.754 197 L CB -0.337 41.784 42.059 0.104 0.000 0.893 197 L HN 0.458 nan 8.230 nan 0.000 0.433 198 N N -0.474 118.264 118.700 0.062 0.000 2.062 198 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 198 N C 1.762 177.239 175.510 -0.054 0.000 1.042 198 N CA 1.912 54.968 53.050 0.010 0.000 0.845 198 N CB -0.731 37.755 38.487 -0.001 0.000 1.024 198 N HN 0.231 nan 8.380 nan 0.000 0.424 199 T N 0.308 114.797 114.554 -0.108 0.000 2.578 199 T HA -0.248 4.102 4.350 -0.000 0.000 0.252 199 T C 0.280 174.627 174.700 -0.588 0.000 1.192 199 T CA 1.725 63.600 62.100 -0.376 0.000 1.143 199 T CB -0.644 67.961 68.868 -0.438 0.000 0.848 199 T HN 0.261 nan 8.240 nan 0.000 0.450 200 Y N 1.065 121.278 120.300 -0.145 0.000 2.393 200 Y HA 0.452 5.001 4.550 -0.001 0.000 0.341 200 Y C 0.944 176.777 175.900 -0.112 0.000 0.988 200 Y CA -1.370 56.631 58.100 -0.165 0.000 1.078 200 Y CB 1.496 39.779 38.460 -0.296 0.000 1.203 200 Y HN 0.029 nan 8.280 nan 0.000 0.453 201 K N -0.065 120.371 120.400 0.060 0.000 2.478 201 K HA 0.343 4.663 4.320 -0.000 0.000 0.205 201 K C -0.921 175.689 176.600 0.015 0.000 1.033 201 K CA -0.090 56.212 56.287 0.025 0.000 1.091 201 K CB 0.392 32.897 32.500 0.009 0.000 0.844 201 K HN 0.576 nan 8.250 nan 0.000 0.507 202 T N 0.935 115.499 114.554 0.016 0.000 2.921 202 T HA 0.174 4.524 4.350 -0.000 0.000 0.297 202 T C 0.334 175.000 174.700 -0.055 0.000 1.013 202 T CA -0.883 61.208 62.100 -0.015 0.000 0.990 202 T CB 2.584 71.445 68.868 -0.011 0.000 1.023 202 T HN 0.049 nan 8.240 nan 0.000 0.447 203 K N 1.980 122.341 120.400 -0.064 0.000 2.063 203 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 203 K C 2.261 178.792 176.600 -0.115 0.000 1.048 203 K CA 2.244 58.474 56.287 -0.094 0.000 0.928 203 K CB -0.293 32.160 32.500 -0.079 0.000 0.713 203 K HN 0.774 nan 8.250 nan 0.000 0.442 204 E N 1.852 121.998 120.200 -0.090 0.000 2.077 204 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 204 E C 1.590 178.113 176.600 -0.129 0.000 0.989 204 E CA 1.742 58.087 56.400 -0.092 0.000 0.800 204 E CB -0.755 28.909 29.700 -0.061 0.000 0.746 204 E HN 0.860 nan 8.360 nan 0.000 0.452 205 E N -0.902 119.217 120.200 -0.135 0.000 2.358 205 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 205 E C 2.185 178.464 176.600 -0.535 0.000 1.010 205 E CA 0.995 57.277 56.400 -0.197 0.000 0.856 205 E CB -0.131 29.551 29.700 -0.030 0.000 0.795 205 E HN 0.541 nan 8.360 nan 0.000 0.504 206 M N 0.759 120.055 119.600 -0.507 0.000 2.287 206 M HA 0.052 4.532 4.480 -0.000 0.000 0.266 206 M C 2.039 178.064 176.300 -0.458 0.000 1.079 206 M CA 1.071 55.931 55.300 -0.734 0.000 1.146 206 M CB 0.129 32.468 32.600 -0.434 0.000 1.374 206 M HN 0.125 nan 8.290 nan 0.000 0.435 207 I N -0.155 120.252 120.570 -0.272 0.000 2.361 207 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 207 I C 2.019 178.042 176.117 -0.156 0.000 1.133 207 I CA 0.850 62.050 61.300 -0.168 0.000 1.413 207 I CB -0.163 37.761 38.000 -0.127 0.000 1.073 207 I HN 0.148 nan 8.210 nan 0.000 0.424 208 V N 0.725 120.518 119.914 -0.201 0.000 2.453 208 V HA -0.210 3.909 4.120 -0.000 0.000 0.247 208 V C 2.670 178.674 176.094 -0.149 0.000 1.048 208 V CA 1.674 63.886 62.300 -0.146 0.000 1.049 208 V CB -0.902 30.844 31.823 -0.128 0.000 0.672 208 V HN 0.459 nan 8.190 nan 0.000 0.457 209 A N 1.164 123.794 122.820 -0.318 0.000 1.865 209 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 209 A C 2.544 180.148 177.584 0.032 0.000 1.191 209 A CA 2.900 54.802 52.037 -0.226 0.000 0.623 209 A CB -1.207 17.375 19.000 -0.696 0.000 0.826 209 A HN 0.625 nan 8.150 nan 0.000 0.444 210 T N -1.503 113.076 114.554 0.041 0.000 2.867 210 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 210 T C 1.969 176.715 174.700 0.076 0.000 1.057 210 T CA 2.046 64.227 62.100 0.135 0.000 1.136 210 T CB -0.879 68.059 68.868 0.118 0.000 0.874 210 T HN 0.770 nan 8.240 nan 0.000 0.466 211 S N 1.078 116.790 115.700 0.020 0.000 2.442 211 S HA -0.084 4.385 4.470 -0.000 0.000 0.236 211 S C 1.956 176.593 174.600 0.062 0.000 1.007 211 S CA 0.715 58.926 58.200 0.019 0.000 0.965 211 S CB -0.542 62.651 63.200 -0.012 0.000 0.773 211 S HN 0.694 nan 8.310 nan 0.000 0.504 212 Q N 0.670 120.519 119.800 0.081 0.000 2.319 212 Q HA 0.242 4.582 4.340 -0.000 0.000 0.202 212 Q C 0.320 176.416 176.000 0.159 0.000 0.896 212 Q CA -0.070 55.796 55.803 0.105 0.000 0.942 212 Q CB 0.505 29.293 28.738 0.083 0.000 1.083 212 Q HN 0.476 nan 8.270 nan 0.000 0.510 213 T N 0.124 114.809 114.554 0.217 0.000 2.926 213 T HA 0.183 4.532 4.350 -0.000 0.000 0.307 213 T C -0.032 174.900 174.700 0.387 0.000 1.059 213 T CA 0.096 62.372 62.100 0.293 0.000 1.122 213 T CB 0.751 69.824 68.868 0.342 0.000 0.972 213 T HN -0.007 nan 8.240 nan 0.000 0.545 214 S N 2.446 118.245 115.700 0.165 0.000 2.607 214 S HA 0.410 4.880 4.470 -0.000 0.000 0.303 214 S C -0.721 173.491 174.600 -0.648 0.000 1.086 214 S CA -0.703 57.419 58.200 -0.131 0.000 0.995 214 S CB 1.706 64.861 63.200 -0.076 0.000 1.084 214 S HN 0.802 nan 8.310 nan 0.000 0.507 215 Q N 1.159 120.301 119.800 -1.096 0.000 2.360 215 Q HA 0.248 4.588 4.340 -0.000 0.000 0.254 215 Q C -0.487 175.202 176.000 -0.518 0.000 0.975 215 Q CA -0.302 54.751 55.803 -1.251 0.000 0.912 215 Q CB 0.391 28.398 28.738 -1.219 0.000 1.212 215 Q HN 0.841 nan 8.270 nan 0.000 0.452 216 Y N 4.337 124.357 120.300 -0.466 0.000 2.457 216 Y HA 0.145 4.690 4.550 -0.007 0.000 0.292 216 Y C 0.907 176.669 175.900 -0.230 0.000 1.125 216 Y CA 1.496 59.431 58.100 -0.276 0.000 1.254 216 Y CB 0.305 38.640 38.460 -0.209 0.000 1.012 216 Y HN 0.942 nan 8.280 nan 0.000 0.555 217 G N -0.512 108.156 108.800 -0.220 0.000 2.760 217 G HA2 0.310 4.269 3.960 -0.000 0.000 0.246 217 G HA3 0.310 4.269 3.960 -0.000 0.000 0.246 217 G C -0.202 174.630 174.900 -0.113 0.000 1.359 217 G CA -0.413 44.566 45.100 -0.202 0.000 0.861 217 G HN 1.230 nan 8.290 nan 0.000 0.541 218 G N -1.214 107.518 108.800 -0.114 0.000 2.318 218 G HA2 0.573 4.532 3.960 -0.000 0.000 0.302 218 G HA3 0.573 4.532 3.960 -0.000 0.000 0.302 218 G C -0.052 174.792 174.900 -0.093 0.000 1.633 218 G CA 0.628 45.683 45.100 -0.074 0.000 0.965 218 G HN 1.705 nan 8.290 nan 0.000 0.698 219 D N -0.163 120.183 120.400 -0.090 0.000 2.389 219 D HA 0.110 4.750 4.640 -0.000 0.000 0.206 219 D C 0.926 177.142 176.300 -0.140 0.000 1.055 219 D CA 0.250 54.187 54.000 -0.105 0.000 0.856 219 D CB 0.534 41.275 40.800 -0.099 0.000 0.957 219 D HN 0.415 nan 8.370 nan 0.000 0.509 220 L N 0.147 121.288 121.223 -0.137 0.000 2.330 220 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 220 L C -0.295 176.619 176.870 0.073 0.000 1.013 220 L CA -0.671 54.046 54.840 -0.205 0.000 0.816 220 L CB 2.292 44.220 42.059 -0.218 0.000 1.287 220 L HN -0.307 nan 8.230 nan 0.000 0.435 221 T N 0.717 115.497 114.554 0.376 0.000 3.253 221 T HA 0.229 4.579 4.350 -0.000 0.000 0.391 221 T C -0.035 174.889 174.700 0.374 0.000 1.527 221 T CA -0.468 61.826 62.100 0.322 0.000 1.268 221 T CB -0.327 68.690 68.868 0.248 0.000 1.126 221 T HN 0.331 nan 8.240 nan 0.000 0.620 222 N N 2.170 121.077 118.700 0.344 0.000 3.245 222 N HA 0.101 4.841 4.740 -0.000 0.000 0.296 222 N C 1.360 176.920 175.510 0.083 0.000 1.254 222 N CA -0.064 53.127 53.050 0.236 0.000 1.190 222 N CB 0.710 39.303 38.487 0.177 0.000 1.460 222 N HN 0.416 nan 8.380 nan 0.000 0.538 223 T N -0.166 114.386 114.554 -0.003 0.000 2.652 223 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 223 T C 1.424 175.757 174.700 -0.611 0.000 1.039 223 T CA 1.340 63.144 62.100 -0.492 0.000 1.153 223 T CB -0.239 68.345 68.868 -0.474 0.000 0.863 223 T HN 0.344 nan 8.240 nan 0.000 0.428 224 F N 1.436 121.354 119.950 -0.053 0.000 2.293 224 F HA 0.128 4.670 4.527 0.025 0.000 0.300 224 F C 2.621 178.408 175.800 -0.022 0.000 1.086 224 F CA 0.610 58.592 58.000 -0.030 0.000 1.375 224 F CB -1.030 37.973 39.000 0.004 0.000 1.045 224 F HN 0.233 nan 8.300 nan 0.000 0.516 225 G N -0.475 108.375 108.800 0.083 0.000 2.403 225 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 225 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 225 G C 1.890 176.808 174.900 0.031 0.000 1.154 225 G CA 0.721 45.870 45.100 0.083 0.000 0.784 225 G HN 0.428 nan 8.290 nan 0.000 0.538 226 A N 0.751 123.483 122.820 -0.146 0.000 1.897 226 A HA 0.139 4.459 4.320 -0.000 0.000 0.215 226 A C 2.368 179.896 177.584 -0.094 0.000 1.181 226 A CA 1.023 52.934 52.037 -0.209 0.000 0.620 226 A CB -0.300 18.273 19.000 -0.711 0.000 0.821 226 A HN 0.348 nan 8.150 nan 0.000 0.443 227 I N -0.822 119.659 120.570 -0.149 0.000 2.226 227 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 227 I C 2.764 178.927 176.117 0.077 0.000 1.100 227 I CA 1.777 63.057 61.300 -0.032 0.000 1.374 227 I CB -0.301 37.666 38.000 -0.054 0.000 1.057 227 I HN 0.393 nan 8.210 nan 0.000 0.413 228 Q N 0.496 120.356 119.800 0.100 0.000 2.096 228 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 228 Q C 2.124 178.199 176.000 0.125 0.000 0.982 228 Q CA 1.960 57.830 55.803 0.112 0.000 0.850 228 Q CB -0.530 28.282 28.738 0.122 0.000 0.901 228 Q HN 0.565 nan 8.270 nan 0.000 0.422 229 Y N -0.239 120.115 120.300 0.089 0.000 2.145 229 Y HA -0.156 4.393 4.550 -0.002 0.000 0.286 229 Y C 2.007 178.009 175.900 0.171 0.000 1.145 229 Y CA 1.727 59.936 58.100 0.182 0.000 1.148 229 Y CB -0.580 37.955 38.460 0.124 0.000 0.981 229 Y HN 0.198 nan 8.280 nan 0.000 0.507 230 A N 0.825 123.768 122.820 0.205 0.000 1.883 230 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 230 A C 2.367 179.989 177.584 0.063 0.000 1.186 230 A CA 1.982 54.072 52.037 0.088 0.000 0.624 230 A CB -0.917 18.134 19.000 0.085 0.000 0.822 230 A HN 0.582 nan 8.150 nan 0.000 0.444 231 R N -0.279 120.303 120.500 0.137 0.000 2.083 231 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 231 R C 2.127 178.448 176.300 0.036 0.000 1.137 231 R CA 1.912 58.117 56.100 0.175 0.000 0.951 231 R CB -0.287 30.076 30.300 0.106 0.000 0.851 231 R HN 0.445 nan 8.270 nan 0.000 0.434 232 K N -0.992 119.315 120.400 -0.155 0.000 2.097 232 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 232 K C 1.363 177.594 176.600 -0.615 0.000 1.050 232 K CA 1.622 57.634 56.287 -0.459 0.000 0.938 232 K CB 0.104 32.152 32.500 -0.753 0.000 0.718 232 K HN 0.349 nan 8.250 nan 0.000 0.442 233 Y N -1.837 118.274 120.300 -0.314 0.000 2.512 233 Y HA 0.260 4.808 4.550 -0.003 0.000 0.268 233 Y C 1.862 177.641 175.900 -0.200 0.000 1.102 233 Y CA 0.035 57.953 58.100 -0.304 0.000 1.261 233 Y CB 0.021 38.147 38.460 -0.557 0.000 1.250 233 Y HN -0.081 nan 8.280 nan 0.000 0.506 234 A N -0.424 122.347 122.820 -0.082 0.000 2.067 234 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 234 A C 0.991 178.429 177.584 -0.244 0.000 1.158 234 A CA 1.451 53.384 52.037 -0.174 0.000 0.661 234 A CB -0.868 17.956 19.000 -0.294 0.000 0.801 234 A HN 0.556 nan 8.150 nan 0.000 0.452 235 Y N 0.570 120.893 120.300 0.039 0.000 2.458 235 Y HA 0.164 4.712 4.550 -0.003 0.000 0.256 235 Y C 1.521 177.437 175.900 0.027 0.000 1.159 235 Y CA -0.132 57.991 58.100 0.039 0.000 1.261 235 Y CB -0.155 38.322 38.460 0.028 0.000 1.119 235 Y HN 0.318 nan 8.280 nan 0.000 0.524 236 S N 0.092 115.872 115.700 0.133 0.000 2.593 236 S HA 0.337 4.806 4.470 -0.000 0.000 0.269 236 S C 1.698 176.345 174.600 0.079 0.000 1.334 236 S CA -0.169 58.086 58.200 0.090 0.000 1.015 236 S CB 1.543 64.783 63.200 0.066 0.000 0.912 236 S HN 0.322 nan 8.310 nan 0.000 0.541 237 A N 2.350 125.207 122.820 0.061 0.000 1.948 237 A HA 0.052 4.372 4.320 -0.000 0.000 0.220 237 A C 2.433 180.045 177.584 0.046 0.000 1.177 237 A CA 2.018 54.086 52.037 0.051 0.000 0.636 237 A CB -1.732 17.291 19.000 0.039 0.000 0.815 237 A HN 1.453 nan 8.150 nan 0.000 0.449 238 A N 0.105 122.953 122.820 0.047 0.000 1.978 238 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 238 A C 2.302 179.911 177.584 0.041 0.000 1.170 238 A CA 2.204 54.266 52.037 0.042 0.000 0.636 238 A CB -0.738 18.291 19.000 0.048 0.000 0.810 238 A HN 1.042 nan 8.150 nan 0.000 0.448 239 S N -2.724 113.006 115.700 0.051 0.000 2.575 239 S HA 0.434 4.904 4.470 -0.000 0.000 0.215 239 S C 1.224 175.855 174.600 0.051 0.000 0.966 239 S CA 0.896 59.125 58.200 0.048 0.000 0.911 239 S CB 0.192 63.422 63.200 0.049 0.000 0.780 239 S HN 1.838 nan 8.310 nan 0.000 0.514 240 G N 0.421 109.253 108.800 0.053 0.000 2.184 240 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.206 240 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.206 240 G C 0.346 175.292 174.900 0.078 0.000 0.995 240 G CA -0.465 44.669 45.100 0.057 0.000 0.651 240 G HN 0.989 nan 8.290 nan 0.000 0.511 241 G N 0.229 109.088 108.800 0.097 0.000 2.398 241 G HA2 0.476 4.436 3.960 -0.000 0.000 0.246 241 G HA3 0.476 4.436 3.960 -0.000 0.000 0.246 241 G C 1.005 175.961 174.900 0.093 0.000 1.289 241 G CA 0.350 45.530 45.100 0.133 0.000 0.869 241 G HN 0.620 nan 8.290 nan 0.000 0.543 242 R N 1.960 122.512 120.500 0.086 0.000 2.254 242 R HA 0.408 4.748 4.340 -0.000 0.000 0.193 242 R C 0.881 177.206 176.300 0.042 0.000 0.929 242 R CA 0.518 56.652 56.100 0.057 0.000 1.038 242 R CB -0.679 29.650 30.300 0.049 0.000 1.009 242 R HN 1.223 nan 8.270 nan 0.000 0.512 243 R N 1.174 121.698 120.500 0.039 0.000 1.331 243 R HA -0.120 4.220 4.340 -0.000 0.000 0.415 243 R C 0.388 176.698 176.300 0.018 0.000 1.317 243 R CA 1.077 57.188 56.100 0.018 0.000 1.070 243 R CB -2.942 27.366 30.300 0.013 0.000 3.226 243 R HN 0.825 nan 8.270 nan 0.000 0.497 244 S N -2.203 113.505 115.700 0.013 0.000 3.717 244 S HA 0.358 4.828 4.470 -0.000 0.000 0.289 244 S C -0.023 174.593 174.600 0.026 0.000 1.198 244 S CA 1.112 59.320 58.200 0.014 0.000 0.801 244 S CB -1.854 61.354 63.200 0.013 0.000 0.942 244 S HN 2.701 nan 8.310 nan 0.000 0.602 245 A N 1.109 123.947 122.820 0.030 0.000 2.381 245 A HA 0.709 5.028 4.320 -0.000 0.000 0.299 245 A C 0.012 177.618 177.584 0.037 0.000 1.049 245 A CA -0.086 51.981 52.037 0.050 0.000 0.715 245 A CB 1.462 20.505 19.000 0.072 0.000 1.222 245 A HN 0.553 nan 8.150 nan 0.000 0.428 246 T N 3.230 117.816 114.554 0.054 0.000 2.814 246 T HA 0.203 4.552 4.350 -0.000 0.000 0.297 246 T C 0.130 174.863 174.700 0.055 0.000 0.956 246 T CA 0.248 62.378 62.100 0.049 0.000 1.123 246 T CB 0.126 69.046 68.868 0.086 0.000 0.902 246 T HN 0.500 nan 8.240 nan 0.000 0.528 247 K N 3.085 123.468 120.400 -0.028 0.000 2.316 247 K HA 0.446 4.766 4.320 -0.000 0.000 0.289 247 K C -0.693 175.904 176.600 -0.006 0.000 1.070 247 K CA -0.440 55.770 56.287 -0.128 0.000 0.928 247 K CB 0.884 33.084 32.500 -0.500 0.000 1.039 247 K HN 0.297 nan 8.250 nan 0.000 0.480 248 V N 4.522 124.546 119.914 0.184 0.000 2.604 248 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 248 V C -0.436 175.884 176.094 0.378 0.000 1.043 248 V CA -0.924 61.549 62.300 0.289 0.000 0.888 248 V CB 1.812 33.830 31.823 0.324 0.000 0.995 248 V HN 0.785 nan 8.190 nan 0.000 0.429 249 M N 4.602 124.419 119.600 0.361 0.000 2.259 249 M HA 0.669 5.149 4.480 -0.000 0.000 0.304 249 M C -1.903 174.583 176.300 0.311 0.000 1.019 249 M CA -0.512 54.986 55.300 0.330 0.000 0.922 249 M CB 1.925 34.705 32.600 0.299 0.000 1.600 249 M HN 0.444 nan 8.290 nan 0.000 0.433 250 V N 5.722 125.765 119.914 0.215 0.000 2.334 250 V HA 0.406 4.525 4.120 -0.000 0.000 0.281 250 V C -0.632 175.526 176.094 0.108 0.000 1.016 250 V CA -0.682 61.707 62.300 0.150 0.000 0.832 250 V CB 1.477 33.278 31.823 -0.037 0.000 0.999 250 V HN 0.653 nan 8.190 nan 0.000 0.439 251 V N 6.252 126.241 119.914 0.126 0.000 2.328 251 V HA 0.402 4.521 4.120 -0.000 0.000 0.278 251 V C -0.081 176.061 176.094 0.079 0.000 1.021 251 V CA -0.478 61.881 62.300 0.097 0.000 0.838 251 V CB 1.685 33.552 31.823 0.074 0.000 0.999 251 V HN 0.599 nan 8.190 nan 0.000 0.447 252 V N 4.416 124.373 119.914 0.072 0.000 2.357 252 V HA 0.651 4.771 4.120 -0.000 0.000 0.284 252 V C 0.130 176.260 176.094 0.060 0.000 1.018 252 V CA -0.115 62.183 62.300 -0.003 0.000 0.841 252 V CB 1.573 33.336 31.823 -0.100 0.000 0.991 252 V HN 0.912 nan 8.190 nan 0.000 0.437 253 T N 1.995 116.578 114.554 0.049 0.000 2.900 253 T HA 0.450 4.800 4.350 -0.000 0.000 0.303 253 T C -0.605 174.118 174.700 0.037 0.000 1.142 253 T CA -0.392 61.747 62.100 0.064 0.000 1.007 253 T CB 1.898 70.856 68.868 0.149 0.000 1.156 253 T HN 0.847 nan 8.240 nan 0.000 0.490 254 D N 1.113 121.529 120.400 0.026 0.000 2.571 254 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 254 D C 0.344 176.688 176.300 0.072 0.000 1.267 254 D CA -0.279 53.751 54.000 0.050 0.000 0.823 254 D CB 0.209 41.037 40.800 0.046 0.000 1.056 254 D HN 0.794 nan 8.370 nan 0.000 0.494 255 G N -0.366 108.473 108.800 0.066 0.000 2.667 255 G HA2 0.347 4.306 3.960 -0.000 0.000 0.294 255 G HA3 0.347 4.306 3.960 -0.000 0.000 0.294 255 G C -1.210 173.728 174.900 0.062 0.000 1.467 255 G CA -0.870 44.272 45.100 0.069 0.000 0.852 255 G HN 0.018 nan 8.290 nan 0.000 0.521 256 E N 0.666 120.890 120.200 0.040 0.000 2.413 256 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 256 E C 1.084 177.657 176.600 -0.044 0.000 1.015 256 E CA 0.161 56.570 56.400 0.015 0.000 0.916 256 E CB 0.824 30.516 29.700 -0.012 0.000 0.947 256 E HN 0.591 nan 8.360 nan 0.000 0.440 257 S N 2.018 117.736 115.700 0.030 0.000 2.600 257 S HA 0.050 4.520 4.470 -0.000 0.000 0.265 257 S C 0.290 174.841 174.600 -0.082 0.000 1.325 257 S CA -0.253 57.985 58.200 0.063 0.000 1.002 257 S CB 0.623 63.954 63.200 0.218 0.000 0.921 257 S HN 0.578 nan 8.310 nan 0.000 0.554 258 H N -0.439 118.720 119.070 0.147 0.000 2.652 258 H HA 0.225 4.777 4.556 -0.005 0.000 0.274 258 H C -0.289 175.113 175.328 0.124 0.000 1.021 258 H CA 0.361 56.477 56.048 0.114 0.000 1.187 258 H CB 0.299 30.113 29.762 0.086 0.000 1.505 258 H HN 0.768 nan 8.280 nan 0.000 0.530 259 D N -1.223 119.331 120.400 0.257 0.000 2.804 259 D HA 0.107 4.747 4.640 -0.000 0.000 0.308 259 D C 1.631 178.072 176.300 0.235 0.000 1.371 259 D CA -0.195 53.942 54.000 0.227 0.000 0.823 259 D CB -0.201 40.739 40.800 0.234 0.000 1.126 259 D HN 0.196 nan 8.370 nan 0.000 0.467 260 G N 0.464 109.373 108.800 0.182 0.000 2.625 260 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 260 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 260 G C 1.403 176.188 174.900 -0.191 0.000 1.132 260 G CA 0.810 45.921 45.100 0.019 0.000 0.782 260 G HN 0.400 nan 8.290 nan 0.000 0.538 261 S N 0.608 116.252 115.700 -0.094 0.000 2.474 261 S HA -0.061 4.408 4.470 -0.000 0.000 0.235 261 S C 2.003 176.505 174.600 -0.163 0.000 0.997 261 S CA 1.042 59.178 58.200 -0.106 0.000 0.949 261 S CB -0.322 62.852 63.200 -0.043 0.000 0.766 261 S HN 0.588 nan 8.310 nan 0.000 0.517 262 M N 0.104 119.570 119.600 -0.223 0.000 2.475 262 M HA 0.432 4.912 4.480 -0.000 0.000 0.261 262 M C 1.484 177.521 176.300 -0.439 0.000 1.177 262 M CA -0.261 54.908 55.300 -0.219 0.000 0.979 262 M CB 0.039 32.598 32.600 -0.069 0.000 1.482 262 M HN 0.140 nan 8.290 nan 0.000 0.484 263 L N 1.673 122.438 121.223 -0.763 0.000 2.012 263 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 263 L C 2.210 178.852 176.870 -0.381 0.000 1.073 263 L CA 2.099 56.328 54.840 -1.018 0.000 0.748 263 L CB -0.791 40.762 42.059 -0.844 0.000 0.891 263 L HN 0.493 nan 8.230 nan 0.000 0.431 264 K N -0.156 120.099 120.400 -0.241 0.000 2.026 264 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 264 K C 2.070 178.618 176.600 -0.086 0.000 1.048 264 K CA 1.489 57.701 56.287 -0.125 0.000 0.929 264 K CB -0.135 32.306 32.500 -0.100 0.000 0.713 264 K HN 0.481 nan 8.250 nan 0.000 0.439 265 A N 0.762 123.528 122.820 -0.090 0.000 1.902 265 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 265 A C 2.360 179.928 177.584 -0.026 0.000 1.181 265 A CA 1.729 53.732 52.037 -0.055 0.000 0.623 265 A CB -0.635 18.334 19.000 -0.051 0.000 0.818 265 A HN 0.134 nan 8.150 nan 0.000 0.443 266 V N 0.122 120.029 119.914 -0.012 0.000 2.358 266 V HA -0.190 3.929 4.120 -0.000 0.000 0.246 266 V C 2.323 178.464 176.094 0.079 0.000 1.047 266 V CA 1.596 63.936 62.300 0.067 0.000 1.035 266 V CB -0.622 31.312 31.823 0.186 0.000 0.658 266 V HN 0.486 nan 8.190 nan 0.000 0.452 267 I N 0.203 120.812 120.570 0.065 0.000 2.546 267 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 267 I C 2.097 178.230 176.117 0.028 0.000 1.163 267 I CA 1.121 62.460 61.300 0.065 0.000 1.457 267 I CB -1.185 36.855 38.000 0.068 0.000 1.092 267 I HN 0.306 nan 8.210 nan 0.000 0.434 268 D N 0.362 120.767 120.400 0.007 0.000 2.117 268 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 268 D C 2.254 178.567 176.300 0.021 0.000 0.982 268 D CA 0.989 54.990 54.000 0.002 0.000 0.828 268 D CB -0.050 40.737 40.800 -0.022 0.000 0.967 268 D HN 0.392 nan 8.370 nan 0.000 0.464 269 Q N -0.362 119.447 119.800 0.014 0.000 2.084 269 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 269 Q C 2.420 178.458 176.000 0.062 0.000 0.978 269 Q CA 1.089 56.909 55.803 0.028 0.000 0.844 269 Q CB -0.172 28.571 28.738 0.009 0.000 0.898 269 Q HN 0.293 nan 8.270 nan 0.000 0.426 270 C N 0.893 120.221 119.300 0.048 0.000 2.422 270 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 270 C C 2.260 177.255 174.990 0.009 0.000 1.305 270 C CA 0.447 59.484 59.018 0.032 0.000 1.757 270 C CB -0.998 26.768 27.740 0.043 0.000 1.962 270 C HN 0.523 nan 8.230 nan 0.000 0.499 271 N N 0.187 118.900 118.700 0.021 0.000 2.142 271 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 271 N C 1.496 177.021 175.510 0.026 0.000 1.023 271 N CA 1.364 54.417 53.050 0.005 0.000 0.852 271 N CB -0.760 37.732 38.487 0.008 0.000 0.998 271 N HN 0.693 nan 8.380 nan 0.000 0.424 272 H N 0.547 119.594 119.070 -0.039 0.000 2.421 272 H HA -0.031 4.524 4.556 -0.001 0.000 0.298 272 H C 0.287 175.588 175.328 -0.046 0.000 1.087 272 H CA 1.491 57.516 56.048 -0.037 0.000 1.330 272 H CB 0.103 29.846 29.762 -0.032 0.000 1.388 272 H HN 0.082 nan 8.280 nan 0.000 0.526 273 D N 0.043 120.442 120.400 -0.002 0.000 2.328 273 D HA 0.006 4.646 4.640 -0.000 0.000 0.221 273 D C -0.012 176.212 176.300 -0.127 0.000 1.072 273 D CA 0.169 54.120 54.000 -0.082 0.000 0.850 273 D CB -0.053 40.721 40.800 -0.043 0.000 0.922 273 D HN 0.371 nan 8.370 nan 0.000 0.516 274 N N 0.305 118.939 118.700 -0.111 0.000 2.747 274 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 274 N C -0.550 174.887 175.510 -0.122 0.000 1.107 274 N CA 0.409 53.394 53.050 -0.108 0.000 0.707 274 N CB -1.665 36.758 38.487 -0.106 0.000 1.054 274 N HN 0.376 nan 8.380 nan 0.000 0.555 275 I N 1.220 121.713 120.570 -0.128 0.000 2.352 275 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 275 I C 0.545 176.611 176.117 -0.085 0.000 1.036 275 I CA -0.589 60.628 61.300 -0.138 0.000 1.336 275 I CB 0.708 38.617 38.000 -0.150 0.000 1.407 275 I HN -0.130 nan 8.210 nan 0.000 0.497 276 L N 7.794 128.988 121.223 -0.048 0.000 2.319 276 L HA 0.341 4.680 4.340 -0.000 0.000 0.280 276 L C 0.259 177.128 176.870 -0.003 0.000 1.099 276 L CA 0.167 54.950 54.840 -0.096 0.000 0.828 276 L CB 0.408 42.490 42.059 0.039 0.000 1.150 276 L HN 0.559 nan 8.230 nan 0.000 0.442 277 R N 3.989 124.391 120.500 -0.164 0.000 2.393 277 R HA 0.508 4.848 4.340 -0.000 0.000 0.315 277 R C -1.198 175.124 176.300 0.036 0.000 0.952 277 R CA -0.526 55.593 56.100 0.033 0.000 0.842 277 R CB 1.355 31.669 30.300 0.023 0.000 1.163 277 R HN 0.192 nan 8.270 nan 0.000 0.450 278 F N 0.866 120.958 119.950 0.237 0.000 2.415 278 F HA 0.460 4.980 4.527 -0.011 0.000 0.348 278 F C 1.072 177.003 175.800 0.220 0.000 1.119 278 F CA -0.491 57.704 58.000 0.324 0.000 1.069 278 F CB 2.038 41.186 39.000 0.246 0.000 1.124 278 F HN 0.575 nan 8.300 nan 0.000 0.472 279 G N 4.678 113.724 108.800 0.410 0.000 2.422 279 G HA2 0.657 4.616 3.960 -0.000 0.000 0.317 279 G HA3 0.657 4.616 3.960 -0.000 0.000 0.317 279 G C -1.013 174.034 174.900 0.244 0.000 1.210 279 G CA -0.512 44.781 45.100 0.321 0.000 0.930 279 G HN 0.588 nan 8.290 nan 0.000 0.468 280 I N 2.334 122.965 120.570 0.102 0.000 2.382 280 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 280 I C 0.425 176.528 176.117 -0.025 0.000 1.007 280 I CA -0.809 60.464 61.300 -0.046 0.000 1.142 280 I CB 1.960 39.853 38.000 -0.178 0.000 1.289 280 I HN 0.520 nan 8.210 nan 0.000 0.453 281 A N 6.999 129.802 122.820 -0.028 0.000 2.269 281 A HA 0.598 4.918 4.320 -0.000 0.000 0.302 281 A C -0.287 177.294 177.584 -0.006 0.000 1.266 281 A CA -0.372 51.705 52.037 0.067 0.000 0.894 281 A CB 0.528 19.666 19.000 0.230 0.000 1.147 281 A HN 0.480 nan 8.150 nan 0.000 0.537 282 V N 5.059 124.968 119.914 -0.007 0.000 2.348 282 V HA 0.138 4.258 4.120 -0.000 0.000 0.270 282 V C 0.749 176.863 176.094 0.034 0.000 1.037 282 V CA -0.039 62.245 62.300 -0.027 0.000 0.872 282 V CB 0.902 32.686 31.823 -0.066 0.000 1.002 282 V HN 0.848 nan 8.190 nan 0.000 0.464 283 L N 3.983 125.228 121.223 0.036 0.000 2.629 283 L HA 0.218 4.557 4.340 -0.000 0.000 0.230 283 L C 2.223 179.131 176.870 0.063 0.000 1.151 283 L CA 0.506 55.382 54.840 0.060 0.000 0.924 283 L CB -0.577 41.512 42.059 0.051 0.000 1.137 283 L HN 0.799 nan 8.230 nan 0.000 0.457 284 G N 0.652 109.494 108.800 0.070 0.000 2.545 284 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.217 284 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.217 284 G C 1.396 176.368 174.900 0.120 0.000 1.218 284 G CA 1.003 46.155 45.100 0.087 0.000 0.787 284 G HN 0.409 nan 8.290 nan 0.000 0.571 285 Y N 1.310 121.636 120.300 0.043 0.000 2.165 285 Y HA -0.065 4.479 4.550 -0.010 0.000 0.286 285 Y C 2.615 178.534 175.900 0.031 0.000 1.155 285 Y CA 1.581 59.706 58.100 0.042 0.000 1.164 285 Y CB -0.309 38.177 38.460 0.043 0.000 0.978 285 Y HN 0.128 nan 8.280 nan 0.000 0.513 286 L N 0.116 121.331 121.223 -0.013 0.000 2.046 286 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 286 L C 2.143 178.945 176.870 -0.114 0.000 1.077 286 L CA 1.948 56.728 54.840 -0.101 0.000 0.747 286 L CB -0.730 41.348 42.059 0.033 0.000 0.896 286 L HN 0.328 nan 8.230 nan 0.000 0.432 287 N N -0.253 118.417 118.700 -0.050 0.000 2.106 287 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 287 N C 1.903 177.373 175.510 -0.067 0.000 1.029 287 N CA 0.800 53.826 53.050 -0.040 0.000 0.848 287 N CB -0.034 38.449 38.487 -0.007 0.000 1.007 287 N HN 0.253 nan 8.380 nan 0.000 0.423 288 R N 0.725 121.177 120.500 -0.079 0.000 2.152 288 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 288 R C 0.836 177.050 176.300 -0.143 0.000 1.117 288 R CA 0.802 56.852 56.100 -0.084 0.000 0.981 288 R CB -0.116 30.154 30.300 -0.051 0.000 0.870 288 R HN 0.363 nan 8.270 nan 0.000 0.451 289 N N 0.020 118.574 118.700 -0.243 0.000 2.230 289 N HA 0.087 4.826 4.740 -0.000 0.000 0.202 289 N C -0.149 175.266 175.510 -0.158 0.000 1.119 289 N CA 0.500 53.398 53.050 -0.253 0.000 0.851 289 N CB 1.128 39.332 38.487 -0.471 0.000 0.990 289 N HN 0.076 nan 8.380 nan 0.000 0.497 290 A N 0.958 123.709 122.820 -0.115 0.000 2.745 290 A HA -0.202 4.118 4.320 -0.000 0.000 0.296 290 A C 0.116 177.663 177.584 -0.061 0.000 1.500 290 A CA 0.715 52.711 52.037 -0.069 0.000 0.766 290 A CB -2.220 16.750 19.000 -0.050 0.000 1.030 290 A HN 0.319 nan 8.150 nan 0.000 0.489 291 L N -0.639 120.539 121.223 -0.075 0.000 2.387 291 L HA 0.488 4.827 4.340 -0.000 0.000 0.266 291 L C 0.689 177.551 176.870 -0.014 0.000 1.059 291 L CA -0.938 53.875 54.840 -0.045 0.000 0.801 291 L CB 0.716 42.743 42.059 -0.054 0.000 1.223 291 L HN 0.433 nan 8.230 nan 0.000 0.456 292 D N -0.185 120.217 120.400 0.002 0.000 2.383 292 D HA 0.030 4.670 4.640 -0.000 0.000 0.252 292 D C 0.931 177.247 176.300 0.027 0.000 1.166 292 D CA 0.058 54.066 54.000 0.013 0.000 0.879 292 D CB 1.225 42.034 40.800 0.014 0.000 1.164 292 D HN 0.621 nan 8.370 nan 0.000 0.462 293 T N 0.340 114.913 114.554 0.032 0.000 3.065 293 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 293 T C 1.513 176.244 174.700 0.052 0.000 1.099 293 T CA 0.102 62.232 62.100 0.050 0.000 1.063 293 T CB -0.016 68.885 68.868 0.057 0.000 0.948 293 T HN 0.310 nan 8.240 nan 0.000 0.506 294 K N 1.694 122.116 120.400 0.036 0.000 2.113 294 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 294 K C 2.070 178.684 176.600 0.023 0.000 1.047 294 K CA 1.728 58.030 56.287 0.026 0.000 0.928 294 K CB -0.307 32.202 32.500 0.014 0.000 0.716 294 K HN 0.529 nan 8.250 nan 0.000 0.446 295 N N 0.489 119.207 118.700 0.030 0.000 2.354 295 N HA -0.097 4.643 4.740 -0.000 0.000 0.179 295 N C 1.713 177.251 175.510 0.047 0.000 1.021 295 N CA 0.187 53.255 53.050 0.030 0.000 0.887 295 N CB 0.087 38.591 38.487 0.028 0.000 0.974 295 N HN 0.032 nan 8.380 nan 0.000 0.437 296 L N 1.332 122.594 121.223 0.065 0.000 2.068 296 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 296 L C 1.847 178.781 176.870 0.108 0.000 1.076 296 L CA 1.237 56.133 54.840 0.092 0.000 0.753 296 L CB -0.388 41.736 42.059 0.108 0.000 0.910 296 L HN 0.057 nan 8.230 nan 0.000 0.439 297 I N -0.019 120.611 120.570 0.102 0.000 2.208 297 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 297 I C 2.576 178.638 176.117 -0.092 0.000 1.097 297 I CA 1.819 63.165 61.300 0.076 0.000 1.363 297 I CB -0.379 37.671 38.000 0.084 0.000 1.051 297 I HN 0.350 nan 8.210 nan 0.000 0.413 298 K N 1.075 121.444 120.400 -0.053 0.000 2.097 298 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 298 K C 2.058 178.638 176.600 -0.034 0.000 1.049 298 K CA 1.781 58.025 56.287 -0.072 0.000 0.933 298 K CB -0.084 32.395 32.500 -0.035 0.000 0.717 298 K HN 0.322 nan 8.250 nan 0.000 0.442 299 E N 0.101 120.318 120.200 0.029 0.000 2.072 299 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 299 E C 1.753 178.424 176.600 0.119 0.000 0.982 299 E CA 0.834 57.290 56.400 0.094 0.000 0.803 299 E CB 0.145 29.925 29.700 0.134 0.000 0.755 299 E HN 0.261 nan 8.360 nan 0.000 0.453 300 I N 1.378 122.019 120.570 0.119 0.000 2.546 300 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 300 I C 2.044 178.246 176.117 0.142 0.000 1.163 300 I CA 1.174 62.593 61.300 0.199 0.000 1.457 300 I CB -0.766 37.451 38.000 0.362 0.000 1.092 300 I HN 0.076 nan 8.210 nan 0.000 0.434 301 K N 0.826 121.143 120.400 -0.139 0.000 2.103 301 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 301 K C 2.082 178.649 176.600 -0.056 0.000 1.052 301 K CA 1.169 57.295 56.287 -0.269 0.000 0.945 301 K CB -0.040 32.157 32.500 -0.506 0.000 0.722 301 K HN 0.244 nan 8.250 nan 0.000 0.443 302 A N 0.796 123.609 122.820 -0.011 0.000 2.121 302 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 302 A C 1.854 179.489 177.584 0.085 0.000 1.154 302 A CA 1.013 53.068 52.037 0.030 0.000 0.679 302 A CB -0.355 18.669 19.000 0.040 0.000 0.795 302 A HN 0.175 nan 8.150 nan 0.000 0.458 303 I N -0.822 119.824 120.570 0.126 0.000 2.731 303 I HA 0.066 4.236 4.170 -0.000 0.000 0.260 303 I C 1.629 177.810 176.117 0.105 0.000 1.138 303 I CA 0.224 61.614 61.300 0.150 0.000 1.461 303 I CB -0.213 37.883 38.000 0.159 0.000 1.128 303 I HN 0.294 nan 8.210 nan 0.000 0.438 304 A N 0.745 123.644 122.820 0.131 0.000 2.448 304 A HA 0.255 4.574 4.320 -0.000 0.000 0.239 304 A C 0.468 178.044 177.584 -0.015 0.000 1.080 304 A CA 0.041 52.148 52.037 0.117 0.000 0.779 304 A CB 0.111 19.275 19.000 0.272 0.000 1.026 304 A HN 0.231 nan 8.150 nan 0.000 0.499 305 S N -0.221 115.346 115.700 -0.222 0.000 2.592 305 S HA 0.355 4.824 4.470 -0.000 0.000 0.271 305 S C 0.119 174.642 174.600 -0.128 0.000 1.326 305 S CA -0.202 57.773 58.200 -0.375 0.000 1.024 305 S CB 0.483 63.121 63.200 -0.936 0.000 0.921 305 S HN 0.472 nan 8.310 nan 0.000 0.527 306 I N 4.180 124.704 120.570 -0.077 0.000 2.436 306 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 306 I C -1.728 174.444 176.117 0.091 0.000 1.083 306 I CA -1.620 59.694 61.300 0.024 0.000 1.372 306 I CB 0.488 38.484 38.000 -0.006 0.000 1.408 306 I HN 0.391 nan 8.210 nan 0.000 0.516 307 P HA 0.119 nan 4.420 nan 0.000 0.275 307 P C 0.572 177.996 177.300 0.206 0.000 1.276 307 P CA -0.198 62.995 63.100 0.157 0.000 0.782 307 P CB 0.807 32.569 31.700 0.104 0.000 0.851 308 T N 1.931 116.564 114.554 0.133 0.000 2.737 308 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 308 T C 1.482 176.259 174.700 0.128 0.000 1.040 308 T CA 1.659 63.844 62.100 0.140 0.000 1.142 308 T CB -0.231 68.667 68.868 0.051 0.000 0.861 308 T HN 0.552 nan 8.240 nan 0.000 0.456 309 E N 1.553 121.785 120.200 0.053 0.000 2.267 309 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 309 E C 2.100 178.637 176.600 -0.104 0.000 0.998 309 E CA 1.116 57.513 56.400 -0.006 0.000 0.830 309 E CB -0.256 29.435 29.700 -0.015 0.000 0.751 309 E HN 0.439 nan 8.360 nan 0.000 0.491 310 R N -0.201 120.218 120.500 -0.135 0.000 2.175 310 R HA 0.028 4.367 4.340 -0.000 0.000 0.202 310 R C 1.313 177.322 176.300 -0.484 0.000 1.018 310 R CA 0.648 56.546 56.100 -0.338 0.000 1.029 310 R CB -0.113 29.914 30.300 -0.454 0.000 0.959 310 R HN 0.106 nan 8.270 nan 0.000 0.480 311 Y N -1.426 118.843 120.300 -0.052 0.000 2.497 311 Y HA 0.256 4.802 4.550 -0.007 0.000 0.265 311 Y C -0.098 175.950 175.900 0.247 0.000 1.111 311 Y CA -0.431 57.623 58.100 -0.076 0.000 1.288 311 Y CB 0.295 38.587 38.460 -0.280 0.000 1.082 311 Y HN -0.065 nan 8.280 nan 0.000 0.536 312 F N 0.880 120.906 119.950 0.126 0.000 2.415 312 F HA 0.547 5.068 4.527 -0.011 0.000 0.348 312 F C -1.145 174.673 175.800 0.029 0.000 1.119 312 F CA -1.697 56.399 58.000 0.159 0.000 1.069 312 F CB 0.326 39.372 39.000 0.077 0.000 1.124 312 F HN -0.268 nan 8.300 nan 0.000 0.472 313 F N 4.164 123.647 119.950 -0.777 0.000 2.579 313 F HA 0.428 4.951 4.527 -0.006 0.000 0.324 313 F C -0.212 175.003 175.800 -0.976 0.000 1.058 313 F CA -1.016 56.606 58.000 -0.630 0.000 0.944 313 F CB 1.802 40.642 39.000 -0.267 0.000 1.245 313 F HN 0.448 nan 8.300 nan 0.000 0.477 314 N N 1.172 119.655 118.700 -0.362 0.000 2.500 314 N HA 0.540 5.280 4.740 -0.000 0.000 0.291 314 N C -2.029 173.431 175.510 -0.084 0.000 1.092 314 N CA -0.312 52.593 53.050 -0.243 0.000 0.890 314 N CB 2.046 40.464 38.487 -0.116 0.000 1.466 314 N HN 0.487 nan 8.380 nan 0.000 0.507 315 V N 1.526 121.398 119.914 -0.071 0.000 2.628 315 V HA 0.431 4.550 4.120 -0.000 0.000 0.306 315 V C 1.346 177.425 176.094 -0.025 0.000 1.045 315 V CA -0.404 61.864 62.300 -0.053 0.000 0.905 315 V CB 1.393 33.157 31.823 -0.098 0.000 0.997 315 V HN 0.739 nan 8.190 nan 0.000 0.436 316 S N 1.890 117.582 115.700 -0.013 0.000 2.382 316 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 316 S C 0.573 175.175 174.600 0.003 0.000 1.027 316 S CA 1.196 59.397 58.200 0.002 0.000 0.991 316 S CB -0.611 62.591 63.200 0.004 0.000 0.823 316 S HN 1.270 nan 8.310 nan 0.000 0.469 317 D N -0.736 119.657 120.400 -0.012 0.000 2.692 317 D HA 0.236 4.876 4.640 -0.000 0.000 0.303 317 D C 0.016 176.290 176.300 -0.043 0.000 1.278 317 D CA -0.542 53.454 54.000 -0.006 0.000 0.852 317 D CB 0.622 41.431 40.800 0.016 0.000 1.375 317 D HN -0.076 nan 8.370 nan 0.000 0.453 318 E N 0.170 120.346 120.200 -0.040 0.000 2.097 318 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 318 E C 1.896 178.433 176.600 -0.104 0.000 1.000 318 E CA 2.431 58.776 56.400 -0.090 0.000 0.804 318 E CB -0.412 29.240 29.700 -0.080 0.000 0.740 318 E HN 0.539 nan 8.360 nan 0.000 0.454 319 A N 0.646 123.423 122.820 -0.072 0.000 2.015 319 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 319 A C 2.229 179.784 177.584 -0.050 0.000 1.163 319 A CA 1.366 53.365 52.037 -0.062 0.000 0.646 319 A CB -0.485 18.489 19.000 -0.043 0.000 0.806 319 A HN 0.263 nan 8.150 nan 0.000 0.448 320 A N -0.622 122.168 122.820 -0.051 0.000 2.209 320 A HA 0.218 4.537 4.320 -0.000 0.000 0.212 320 A C 1.926 179.473 177.584 -0.062 0.000 1.158 320 A CA 0.623 52.635 52.037 -0.042 0.000 0.742 320 A CB -0.470 18.510 19.000 -0.035 0.000 0.790 320 A HN 0.479 nan 8.150 nan 0.000 0.472 321 L N -1.252 119.904 121.223 -0.111 0.000 2.017 321 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 321 L C 2.484 179.366 176.870 0.021 0.000 1.073 321 L CA 1.261 55.986 54.840 -0.192 0.000 0.745 321 L CB -0.410 41.423 42.059 -0.376 0.000 0.894 321 L HN 0.439 nan 8.230 nan 0.000 0.432 322 L N 0.330 121.594 121.223 0.068 0.000 2.089 322 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 322 L C 2.474 179.395 176.870 0.085 0.000 1.079 322 L CA 2.064 56.969 54.840 0.108 0.000 0.758 322 L CB -0.336 41.745 42.059 0.036 0.000 0.891 322 L HN 0.399 nan 8.230 nan 0.000 0.433 323 E N -1.890 118.340 120.200 0.050 0.000 2.478 323 E HA -0.199 4.150 4.350 -0.000 0.000 0.198 323 E C 1.665 178.304 176.600 0.066 0.000 1.046 323 E CA 0.602 57.028 56.400 0.044 0.000 0.870 323 E CB -0.023 29.693 29.700 0.028 0.000 0.818 323 E HN 0.178 nan 8.360 nan 0.000 0.527 324 K N 0.295 120.747 120.400 0.087 0.000 2.353 324 K HA 0.312 4.632 4.320 -0.000 0.000 0.195 324 K C 1.587 178.249 176.600 0.104 0.000 1.031 324 K CA 0.537 56.879 56.287 0.091 0.000 1.079 324 K CB 0.222 32.735 32.500 0.021 0.000 0.857 324 K HN 0.197 nan 8.250 nan 0.000 0.535 325 A N 0.023 122.938 122.820 0.158 0.000 1.902 325 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 325 A C 2.191 179.786 177.584 0.019 0.000 1.181 325 A CA 1.918 53.990 52.037 0.059 0.000 0.623 325 A CB -0.968 18.006 19.000 -0.043 0.000 0.818 325 A HN 0.357 nan 8.150 nan 0.000 0.443 326 G N -1.570 107.229 108.800 -0.002 0.000 2.394 326 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 326 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 326 G C 1.670 176.548 174.900 -0.037 0.000 1.176 326 G CA 1.640 46.713 45.100 -0.044 0.000 0.786 326 G HN 0.504 nan 8.290 nan 0.000 0.533 327 T N 0.038 114.610 114.554 0.030 0.000 3.007 327 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 327 T C 2.235 176.984 174.700 0.082 0.000 1.107 327 T CA 1.167 63.321 62.100 0.090 0.000 1.118 327 T CB -0.171 68.814 68.868 0.195 0.000 0.889 327 T HN 0.066 nan 8.240 nan 0.000 0.506 328 L N 0.917 122.119 121.223 -0.036 0.000 2.095 328 L HA 0.363 4.702 4.340 -0.000 0.000 0.204 328 L C 2.615 179.425 176.870 -0.100 0.000 1.080 328 L CA 1.950 56.689 54.840 -0.169 0.000 0.759 328 L CB -1.308 40.572 42.059 -0.299 0.000 0.914 328 L HN 0.332 nan 8.230 nan 0.000 0.439 329 G N -0.162 108.577 108.800 -0.102 0.000 2.459 329 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 329 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 329 G C 1.305 175.900 174.900 -0.508 0.000 1.183 329 G CA 0.859 45.731 45.100 -0.379 0.000 0.776 329 G HN 0.657 nan 8.290 nan 0.000 0.552 330 E N -0.430 119.557 120.200 -0.355 0.000 2.338 330 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 330 E C 2.141 178.766 176.600 0.041 0.000 1.007 330 E CA 0.795 57.084 56.400 -0.186 0.000 0.849 330 E CB -0.128 29.545 29.700 -0.045 0.000 0.774 330 E HN 0.300 nan 8.360 nan 0.000 0.506 331 Q N 0.496 120.330 119.800 0.056 0.000 2.245 331 Q HA 0.097 4.436 4.340 -0.000 0.000 0.201 331 Q C 2.147 178.292 176.000 0.241 0.000 0.955 331 Q CA 0.652 56.572 55.803 0.195 0.000 0.870 331 Q CB 0.076 29.027 28.738 0.356 0.000 0.945 331 Q HN 0.474 nan 8.270 nan 0.000 0.461 332 I N -0.290 120.336 120.570 0.092 0.000 2.286 332 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 332 I C 1.679 177.984 176.117 0.313 0.000 1.104 332 I CA 0.582 61.981 61.300 0.164 0.000 1.397 332 I CB -0.148 37.864 38.000 0.019 0.000 1.072 332 I HN 0.048 nan 8.210 nan 0.000 0.417 333 F N 0.644 120.629 119.950 0.058 0.000 2.102 333 F HA -0.233 4.296 4.527 0.004 0.000 0.298 333 F C 2.982 178.824 175.800 0.070 0.000 1.105 333 F CA 1.498 59.525 58.000 0.046 0.000 1.239 333 F CB -1.385 37.629 39.000 0.023 0.000 0.991 333 F HN 0.042 nan 8.300 nan 0.000 0.474 334 S N 0.098 115.984 115.700 0.309 0.000 2.465 334 S HA -0.169 4.301 4.470 -0.000 0.000 0.241 334 S C 1.006 175.717 174.600 0.185 0.000 1.000 334 S CA -0.147 58.175 58.200 0.203 0.000 0.964 334 S CB -0.981 62.322 63.200 0.172 0.000 0.763 334 S HN 0.090 nan 8.310 nan 0.000 0.512 335 I N 2.675 123.386 120.570 0.235 0.000 3.148 335 I HA -0.027 4.142 4.170 -0.000 0.000 0.317 335 I C 0.005 176.219 176.117 0.161 0.000 1.237 335 I CA 0.449 61.890 61.300 0.235 0.000 1.423 335 I CB -0.539 37.618 38.000 0.263 0.000 1.352 335 I HN 0.306 nan 8.210 nan 0.000 0.526 336 E N 5.113 125.401 120.200 0.148 0.000 2.263 336 E HA 0.663 5.013 4.350 -0.000 0.000 0.268 336 E C -0.163 176.498 176.600 0.101 0.000 0.884 336 E CA -0.100 56.361 56.400 0.103 0.000 0.766 336 E CB 1.337 31.088 29.700 0.085 0.000 1.196 336 E HN 0.873 nan 8.360 nan 0.000 0.416 337 G N 1.964 110.809 108.800 0.075 0.000 2.563 337 G HA2 0.045 4.005 3.960 -0.000 0.000 0.068 337 G HA3 0.045 4.005 3.960 -0.000 0.000 0.068 337 G C 0.201 175.124 174.900 0.040 0.000 1.001 337 G CA -0.121 45.016 45.100 0.061 0.000 1.188 337 G HN 0.539 nan 8.290 nan 0.000 0.512 338 G N 1.034 109.852 108.800 0.031 0.000 3.324 338 G HA2 0.430 4.390 3.960 -0.000 0.000 0.232 338 G HA3 0.430 4.390 3.960 -0.000 0.000 0.232 338 G C 0.324 175.234 174.900 0.017 0.000 1.213 338 G CA 1.638 46.746 45.100 0.015 0.000 1.637 338 G HN 0.714 nan 8.290 nan 0.000 0.572 339 T N 0.000 114.569 114.554 0.026 0.000 3.816 339 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 339 T CA 0.000 62.115 62.100 0.024 0.000 1.349 339 T CB 0.000 68.890 68.868 0.036 0.000 0.612 339 T HN 0.000 nan 8.240 nan 0.000 0.658