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 1otz_1_r DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.094 176.094 0.000 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 143 T N 3.559 118.116 114.554 0.004 0.000 2.900 143 T HA 0.487 4.837 4.350 -0.001 0.000 0.295 143 T C -0.706 174.000 174.700 0.010 0.000 1.044 143 T CA -0.529 61.576 62.100 0.009 0.000 0.995 143 T CB 2.397 71.276 68.868 0.018 0.000 1.072 143 T HN 0.684 nan 8.240 nan 0.000 0.473 144 Q N 2.394 122.205 119.800 0.018 0.000 2.421 144 Q HA 0.230 4.570 4.340 -0.001 0.000 0.242 144 Q C -0.707 175.326 176.000 0.056 0.000 1.024 144 Q CA -0.684 55.132 55.803 0.022 0.000 0.891 144 Q CB 0.614 29.366 28.738 0.025 0.000 1.222 144 Q HN 0.512 nan 8.270 nan 0.000 0.483 145 D N 1.772 122.203 120.400 0.051 0.000 2.362 145 D HA 0.238 4.877 4.640 -0.001 0.000 0.242 145 D C -0.118 176.257 176.300 0.124 0.000 1.132 145 D CA 0.044 54.096 54.000 0.087 0.000 0.907 145 D CB 0.799 41.646 40.800 0.078 0.000 1.195 145 D HN 0.595 nan 8.370 nan 0.000 0.429 146 C N 0.044 119.424 119.300 0.133 0.000 3.302 146 C HA 0.774 5.234 4.460 -0.001 0.000 0.347 146 C C -1.171 173.763 174.990 -0.095 0.000 1.218 146 C CA -1.157 57.928 59.018 0.112 0.000 1.234 146 C CB 0.140 28.015 27.740 0.226 0.000 1.551 146 C HN 0.685 nan 8.230 nan 0.000 0.501 147 L N 1.353 122.418 121.223 -0.262 0.000 2.445 147 L HA 0.798 5.137 4.340 -0.001 0.000 0.262 147 L C -0.994 175.504 176.870 -0.620 0.000 0.974 147 L CA -0.063 54.452 54.840 -0.541 0.000 0.822 147 L CB 2.018 43.865 42.059 -0.354 0.000 1.339 147 L HN 1.042 nan 8.230 nan 0.000 0.409 148 Q N 3.722 123.046 119.800 -0.794 0.000 2.359 148 Q HA 0.700 5.040 4.340 -0.001 0.000 0.274 148 Q C -2.121 173.678 176.000 -0.336 0.000 1.074 148 Q CA -0.720 54.793 55.803 -0.483 0.000 0.810 148 Q CB 2.443 31.038 28.738 -0.239 0.000 1.342 148 Q HN 0.729 nan 8.270 nan 0.000 0.427 149 L N 4.220 125.270 121.223 -0.288 0.000 2.354 149 L HA 0.707 5.047 4.340 -0.001 0.000 0.264 149 L C -0.450 176.463 176.870 0.072 0.000 1.008 149 L CA -1.065 53.681 54.840 -0.157 0.000 0.819 149 L CB 2.026 43.844 42.059 -0.402 0.000 1.339 149 L HN 0.676 nan 8.230 nan 0.000 0.420 150 I N -0.959 119.803 120.570 0.320 0.000 2.828 150 I HA 0.817 4.986 4.170 -0.001 0.000 0.302 150 I C -0.003 176.458 176.117 0.573 0.000 1.101 150 I CA -1.029 60.555 61.300 0.473 0.000 1.031 150 I CB 2.071 40.255 38.000 0.305 0.000 1.231 150 I HN 0.620 nan 8.210 nan 0.000 0.427 151 A N 2.446 125.539 122.820 0.456 0.000 2.540 151 A HA 0.099 4.419 4.320 -0.001 0.000 0.239 151 A C -0.264 177.371 177.584 0.086 0.000 1.061 151 A CA 0.292 52.398 52.037 0.115 0.000 0.758 151 A CB -0.161 18.830 19.000 -0.014 0.000 0.991 151 A HN 0.800 nan 8.150 nan 0.000 0.502 152 D N 1.834 122.238 120.400 0.007 0.000 2.456 152 D HA 0.285 4.925 4.640 -0.001 0.000 0.219 152 D C 1.234 177.524 176.300 -0.016 0.000 1.126 152 D CA 0.350 54.362 54.000 0.019 0.000 0.890 152 D CB 0.330 41.144 40.800 0.022 0.000 1.025 152 D HN 0.386 nan 8.370 nan 0.000 0.511 153 S N 2.663 118.363 115.700 0.000 0.000 2.537 153 S HA -0.117 4.352 4.470 -0.001 0.000 0.240 153 S C 1.127 175.721 174.600 -0.009 0.000 0.981 153 S CA 0.391 58.585 58.200 -0.010 0.000 0.948 153 S CB 0.001 63.205 63.200 0.005 0.000 0.759 153 S HN 0.464 nan 8.310 nan 0.000 0.531 154 E N 1.100 121.298 120.200 -0.004 0.000 2.479 154 E HA 0.186 4.536 4.350 -0.001 0.000 0.193 154 E C -0.121 176.472 176.600 -0.011 0.000 1.049 154 E CA 0.265 56.664 56.400 -0.003 0.000 0.870 154 E CB 0.378 30.082 29.700 0.006 0.000 0.944 154 E HN 0.448 nan 8.360 nan 0.000 0.492 155 T N 2.091 116.632 114.554 -0.023 0.000 2.907 155 T HA 0.403 4.753 4.350 -0.001 0.000 0.292 155 T C -2.587 172.088 174.700 -0.043 0.000 1.043 155 T CA -1.341 60.741 62.100 -0.030 0.000 1.003 155 T CB 2.675 71.523 68.868 -0.034 0.000 1.084 155 T HN -0.065 nan 8.240 nan 0.000 0.483 156 P HA 0.274 nan 4.420 nan 0.000 0.284 156 P C -0.188 177.080 177.300 -0.053 0.000 1.258 156 P CA -0.472 62.605 63.100 -0.040 0.000 0.824 156 P CB 0.326 32.011 31.700 -0.026 0.000 1.038 157 T N -0.176 114.344 114.554 -0.057 0.000 2.946 157 T HA 0.178 4.528 4.350 -0.001 0.000 0.311 157 T C 0.694 175.380 174.700 -0.022 0.000 1.063 157 T CA -0.320 61.743 62.100 -0.061 0.000 1.139 157 T CB -0.288 68.549 68.868 -0.053 0.000 0.994 157 T HN 0.212 nan 8.240 nan 0.000 0.547 158 I N 2.893 123.462 120.570 -0.000 0.000 2.371 158 I HA 0.171 4.341 4.170 -0.001 0.000 0.290 158 I C 0.534 176.718 176.117 0.111 0.000 1.028 158 I CA -0.667 60.653 61.300 0.033 0.000 1.345 158 I CB 0.923 38.930 38.000 0.011 0.000 1.407 158 I HN 0.531 nan 8.210 nan 0.000 0.501 159 Q N 6.833 126.680 119.800 0.078 0.000 2.307 159 Q HA 0.385 4.725 4.340 -0.001 0.000 0.262 159 Q C -0.600 175.467 176.000 0.112 0.000 0.961 159 Q CA -0.373 55.495 55.803 0.108 0.000 0.882 159 Q CB 2.136 30.910 28.738 0.059 0.000 1.264 159 Q HN 0.515 nan 8.270 nan 0.000 0.446 160 K N 0.853 121.371 120.400 0.196 0.000 3.278 160 K HA 0.282 4.601 4.320 -0.001 0.000 0.200 160 K C -0.301 176.420 176.600 0.203 0.000 1.107 160 K CA -0.264 56.123 56.287 0.166 0.000 0.923 160 K CB 1.036 33.619 32.500 0.138 0.000 0.787 160 K HN 0.930 nan 8.250 nan 0.000 0.481 161 G N 1.012 109.890 108.800 0.130 0.000 3.106 161 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.352 161 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.352 161 G C 0.372 175.311 174.900 0.066 0.000 0.563 161 G CA 0.385 45.535 45.100 0.083 0.000 0.945 161 G HN 0.363 nan 8.290 nan 0.000 0.470 162 S N 0.219 115.896 115.700 -0.039 0.000 1.811 162 S HA -0.261 4.208 4.470 -0.001 0.000 0.234 162 S C 0.811 175.221 174.600 -0.316 0.000 0.947 162 S CA 2.061 60.124 58.200 -0.227 0.000 1.485 162 S CB -1.255 61.719 63.200 -0.377 0.000 1.892 162 S HN 1.362 nan 8.310 nan 0.000 0.542 163 Y N 1.061 121.390 120.300 0.047 0.000 2.496 163 Y HA 0.640 5.189 4.550 -0.001 0.000 0.331 163 Y C 0.534 176.450 175.900 0.028 0.000 1.140 163 Y CA -0.599 57.497 58.100 -0.007 0.000 1.166 163 Y CB 1.690 40.148 38.460 -0.004 0.000 1.249 163 Y HN 0.001 nan 8.280 nan 0.000 0.479 164 T N 2.927 117.522 114.554 0.068 0.000 2.879 164 T HA 0.492 4.841 4.350 -0.001 0.000 0.290 164 T C -1.288 173.331 174.700 -0.135 0.000 0.993 164 T CA -0.681 61.453 62.100 0.057 0.000 0.975 164 T CB 0.255 69.132 68.868 0.014 0.000 0.981 164 T HN 0.203 nan 8.240 nan 0.000 0.439 165 F N 1.599 121.521 119.950 -0.046 0.000 2.450 165 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 165 F C 0.329 175.976 175.800 -0.255 0.000 1.093 165 F CA -1.163 56.765 58.000 -0.119 0.000 1.003 165 F CB 1.184 40.129 39.000 -0.092 0.000 1.151 165 F HN 0.188 nan 8.300 nan 0.000 0.474 166 V N 4.680 124.406 119.914 -0.313 0.000 2.583 166 V HA 0.248 4.368 4.120 -0.001 0.000 0.287 166 V C -1.998 173.575 176.094 -0.869 0.000 1.051 166 V CA -1.606 60.279 62.300 -0.693 0.000 1.010 166 V CB 0.988 32.092 31.823 -1.199 0.000 0.988 166 V HN 0.490 nan 8.190 nan 0.000 0.478 167 P HA 0.143 nan 4.420 nan 0.000 0.284 167 P C -0.915 176.161 177.300 -0.373 0.000 1.343 167 P CA -0.363 62.517 63.100 -0.367 0.000 0.826 167 P CB 0.237 31.823 31.700 -0.189 0.000 0.956 168 W N 4.069 125.393 121.300 0.039 0.000 2.237 168 W HA 0.458 5.117 4.660 -0.001 0.000 0.335 168 W C 0.122 176.661 176.519 0.034 0.000 1.230 168 W CA -0.785 56.588 57.345 0.047 0.000 1.253 168 W CB 0.807 30.311 29.460 0.072 0.000 1.129 168 W HN 0.205 nan 8.180 nan 0.000 0.590 169 L N 3.725 125.163 121.223 0.359 0.000 2.410 169 L HA 0.466 4.806 4.340 -0.001 0.000 0.270 169 L C -0.985 175.987 176.870 0.170 0.000 0.983 169 L CA -1.075 53.885 54.840 0.200 0.000 0.822 169 L CB 1.329 43.482 42.059 0.155 0.000 1.285 169 L HN 0.363 nan 8.230 nan 0.000 0.409 170 L N 3.365 124.647 121.223 0.100 0.000 2.534 170 L HA 0.191 4.531 4.340 -0.001 0.000 0.271 170 L C 1.205 178.113 176.870 0.063 0.000 1.178 170 L CA 1.020 55.885 54.840 0.042 0.000 0.907 170 L CB 0.992 43.060 42.059 0.016 0.000 1.164 170 L HN 0.899 nan 8.230 nan 0.000 0.482 171 S N 5.159 120.887 115.700 0.048 0.000 2.356 171 S HA 0.194 4.663 4.470 -0.001 0.000 0.219 171 S C 0.050 174.791 174.600 0.235 0.000 1.036 171 S CA 0.725 59.008 58.200 0.137 0.000 0.965 171 S CB -0.052 63.244 63.200 0.161 0.000 0.864 171 S HN 0.685 nan 8.310 nan 0.000 0.471 172 F N -0.198 119.758 119.950 0.010 0.000 2.725 172 F HA 0.603 5.130 4.527 -0.001 0.000 0.311 172 F C -1.395 174.404 175.800 -0.001 0.000 1.121 172 F CA -1.194 56.810 58.000 0.007 0.000 0.978 172 F CB 0.888 39.893 39.000 0.009 0.000 1.274 172 F HN -0.055 nan 8.300 nan 0.000 0.440 173 K N 3.927 124.343 120.400 0.026 0.000 2.507 173 K HA 0.578 4.897 4.320 -0.001 0.000 0.252 173 K C -1.738 174.949 176.600 0.144 0.000 0.943 173 K CA -0.751 55.490 56.287 -0.077 0.000 0.808 173 K CB 1.975 34.441 32.500 -0.057 0.000 1.142 173 K HN 1.025 nan 8.250 nan 0.000 0.426 174 R N 3.046 123.644 120.500 0.164 0.000 2.534 174 R HA 0.512 4.852 4.340 -0.001 0.000 0.301 174 R C -0.354 176.013 176.300 0.111 0.000 0.961 174 R CA 0.481 56.702 56.100 0.202 0.000 0.871 174 R CB 1.516 32.010 30.300 0.324 0.000 1.170 174 R HN 0.959 nan 8.270 nan 0.000 0.446 175 G N 1.414 110.263 108.800 0.082 0.000 2.660 175 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.215 175 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.215 175 G C 0.052 174.979 174.900 0.044 0.000 1.345 175 G CA 0.012 45.147 45.100 0.059 0.000 0.877 175 G HN 0.757 nan 8.290 nan 0.000 0.549 176 S N -1.649 114.075 115.700 0.041 0.000 2.666 176 S HA 0.596 5.065 4.470 -0.001 0.000 0.239 176 S C 1.990 176.614 174.600 0.039 0.000 1.031 176 S CA 1.083 59.302 58.200 0.032 0.000 1.015 176 S CB 0.898 64.114 63.200 0.026 0.000 0.981 176 S HN 2.112 nan 8.310 nan 0.000 0.547 177 A N 1.490 124.350 122.820 0.066 0.000 2.016 177 A HA 0.488 4.808 4.320 -0.001 0.000 0.217 177 A C 0.725 178.366 177.584 0.095 0.000 1.162 177 A CA 0.538 52.643 52.037 0.113 0.000 0.662 177 A CB -0.227 18.883 19.000 0.184 0.000 0.812 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 L N -0.857 120.393 121.223 0.046 0.000 2.354 178 L HA 0.622 4.961 4.340 -0.001 0.000 0.269 178 L C -0.496 176.333 176.870 -0.068 0.000 1.005 178 L CA -0.525 54.292 54.840 -0.039 0.000 0.819 178 L CB 2.163 44.182 42.059 -0.067 0.000 1.311 178 L HN 0.199 nan 8.230 nan 0.000 0.423 179 E N 0.692 120.833 120.200 -0.097 0.000 2.408 179 E HA 0.270 4.619 4.350 -0.001 0.000 0.275 179 E C -1.599 174.940 176.600 -0.102 0.000 0.935 179 E CA -0.761 55.589 56.400 -0.083 0.000 0.775 179 E CB 2.966 32.633 29.700 -0.055 0.000 1.277 179 E HN 0.455 nan 8.360 nan 0.000 0.455 180 E N 2.338 122.490 120.200 -0.080 0.000 2.197 180 E HA 0.237 4.587 4.350 -0.001 0.000 0.281 180 E C -1.265 175.315 176.600 -0.034 0.000 0.995 180 E CA -0.324 56.037 56.400 -0.065 0.000 0.808 180 E CB 1.173 30.847 29.700 -0.044 0.000 1.093 180 E HN 0.289 nan 8.360 nan 0.000 0.394 181 K N 4.339 124.726 120.400 -0.022 0.000 2.637 181 K HA 0.098 4.417 4.320 -0.001 0.000 0.248 181 K C -1.072 175.529 176.600 0.001 0.000 0.971 181 K CA -0.271 56.007 56.287 -0.015 0.000 0.858 181 K CB 0.752 33.234 32.500 -0.029 0.000 1.170 181 K HN 0.659 nan 8.250 nan 0.000 0.443 182 E N 3.216 123.420 120.200 0.007 0.000 2.228 182 E HA -0.351 3.999 4.350 -0.001 0.000 0.213 182 E C -0.460 176.161 176.600 0.034 0.000 1.282 182 E CA 0.741 57.145 56.400 0.006 0.000 0.707 182 E CB -1.118 28.570 29.700 -0.019 0.000 1.150 182 E HN 0.903 nan 8.360 nan 0.000 0.362 183 N N -0.677 118.076 118.700 0.088 0.000 2.782 183 N HA -0.208 4.532 4.740 -0.001 0.000 0.251 183 N C -0.725 174.949 175.510 0.273 0.000 1.101 183 N CA 1.771 54.943 53.050 0.203 0.000 0.764 183 N CB -0.172 38.404 38.487 0.147 0.000 1.122 183 N HN 0.351 nan 8.380 nan 0.000 0.561 184 K N 0.063 120.549 120.400 0.144 0.000 2.480 184 K HA 0.566 4.885 4.320 -0.001 0.000 0.258 184 K C -0.293 176.313 176.600 0.009 0.000 0.990 184 K CA -0.683 55.679 56.287 0.124 0.000 0.857 184 K CB 1.688 34.230 32.500 0.070 0.000 1.384 184 K HN -0.004 nan 8.250 nan 0.000 0.446 185 I N 2.634 123.173 120.570 -0.052 0.000 2.315 185 I HA 0.175 4.345 4.170 -0.001 0.000 0.291 185 I C -0.754 175.266 176.117 -0.162 0.000 1.006 185 I CA -0.817 60.368 61.300 -0.192 0.000 1.265 185 I CB 0.901 38.665 38.000 -0.393 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.475 186 L N 8.594 129.729 121.223 -0.147 0.000 2.282 186 L HA 0.454 4.794 4.340 -0.001 0.000 0.288 186 L C -0.387 176.387 176.870 -0.160 0.000 1.033 186 L CA -0.265 54.495 54.840 -0.133 0.000 0.807 186 L CB 1.511 43.516 42.059 -0.090 0.000 1.209 186 L HN 0.263 nan 8.230 nan 0.000 0.423 187 V N 6.332 126.134 119.914 -0.187 0.000 2.530 187 V HA 0.328 4.447 4.120 -0.001 0.000 0.282 187 V C 0.768 176.806 176.094 -0.094 0.000 1.048 187 V CA -0.390 61.791 62.300 -0.197 0.000 0.997 187 V CB 0.997 32.654 31.823 -0.278 0.000 0.987 187 V HN 0.775 nan 8.190 nan 0.000 0.477 188 K N 2.752 123.134 120.400 -0.031 0.000 2.402 188 K HA 0.371 4.690 4.320 -0.001 0.000 0.204 188 K C 0.018 176.636 176.600 0.030 0.000 1.056 188 K CA 0.110 56.393 56.287 -0.006 0.000 1.069 188 K CB 1.187 33.686 32.500 -0.001 0.000 0.888 188 K HN 0.695 nan 8.250 nan 0.000 0.546 189 E N 0.964 121.214 120.200 0.082 0.000 2.287 189 E HA 0.179 4.528 4.350 -0.001 0.000 0.274 189 E C -1.232 175.463 176.600 0.158 0.000 0.896 189 E CA -0.247 56.214 56.400 0.101 0.000 0.788 189 E CB 1.899 31.661 29.700 0.103 0.000 1.244 189 E HN -0.142 nan 8.360 nan 0.000 0.408 190 T N 1.571 116.175 114.554 0.084 0.000 2.946 190 T HA 0.454 4.803 4.350 -0.001 0.000 0.311 190 T C 0.343 175.088 174.700 0.075 0.000 1.063 190 T CA 0.494 62.642 62.100 0.079 0.000 1.139 190 T CB 0.797 69.675 68.868 0.017 0.000 0.994 190 T HN 0.720 nan 8.240 nan 0.000 0.547 191 G N 1.164 110.016 108.800 0.086 0.000 2.317 191 G HA2 0.370 4.329 3.960 -0.001 0.000 0.293 191 G HA3 0.370 4.329 3.960 -0.001 0.000 0.293 191 G C -2.239 172.574 174.900 -0.145 0.000 1.287 191 G CA -0.991 44.043 45.100 -0.109 0.000 0.850 191 G HN 0.487 nan 8.290 nan 0.000 0.515 192 Y N -0.187 120.055 120.300 -0.096 0.000 2.320 192 Y HA 0.738 5.287 4.550 -0.001 0.000 0.334 192 Y C -0.098 175.716 175.900 -0.144 0.000 1.055 192 Y CA -0.241 57.875 58.100 0.027 0.000 1.143 192 Y CB 1.354 39.829 38.460 0.024 0.000 1.193 192 Y HN 0.375 nan 8.280 nan 0.000 0.477 193 F N 2.712 122.812 119.950 0.251 0.000 2.579 193 F HA 0.427 4.954 4.527 -0.001 0.000 0.324 193 F C -0.872 175.100 175.800 0.286 0.000 1.058 193 F CA -1.487 56.642 58.000 0.216 0.000 0.944 193 F CB 1.330 40.399 39.000 0.115 0.000 1.245 193 F HN 0.259 nan 8.300 nan 0.000 0.477 194 F N 4.029 124.175 119.950 0.327 0.000 2.332 194 F HA 0.667 5.193 4.527 -0.001 0.000 0.368 194 F C -0.900 175.066 175.800 0.276 0.000 1.110 194 F CA -1.024 57.126 58.000 0.249 0.000 1.087 194 F CB 0.186 39.297 39.000 0.184 0.000 1.235 194 F HN 0.240 nan 8.300 nan 0.000 0.470 195 I N 7.497 127.901 120.570 -0.277 0.000 2.437 195 I HA 0.382 4.551 4.170 -0.001 0.000 0.298 195 I C -1.078 174.743 176.117 -0.493 0.000 0.984 195 I CA -1.058 60.081 61.300 -0.267 0.000 1.214 195 I CB 1.418 39.414 38.000 -0.007 0.000 1.365 195 I HN 0.600 nan 8.210 nan 0.000 0.469 196 Y N 2.627 122.689 120.300 -0.397 0.000 2.544 196 Y HA 0.911 5.461 4.550 -0.001 0.000 0.342 196 Y C -0.541 175.277 175.900 -0.137 0.000 1.062 196 Y CA -1.189 56.664 58.100 -0.411 0.000 1.023 196 Y CB 1.797 40.067 38.460 -0.317 0.000 1.308 196 Y HN 0.628 nan 8.280 nan 0.000 0.457 197 G N 1.809 110.478 108.800 -0.219 0.000 2.759 197 G HA2 0.492 4.451 3.960 -0.001 0.000 0.297 197 G HA3 0.492 4.451 3.960 -0.001 0.000 0.297 197 G C -2.569 172.129 174.900 -0.338 0.000 1.434 197 G CA -0.951 44.038 45.100 -0.185 0.000 0.980 197 G HN 0.886 nan 8.290 nan 0.000 0.531 198 Q N 0.797 120.265 119.800 -0.553 0.000 2.331 198 Q HA 0.724 5.063 4.340 -0.001 0.000 0.272 198 Q C -1.772 173.932 176.000 -0.493 0.000 1.062 198 Q CA -0.714 54.809 55.803 -0.467 0.000 0.806 198 Q CB 2.916 31.325 28.738 -0.549 0.000 1.312 198 Q HN 0.481 nan 8.270 nan 0.000 0.431 199 V N 3.429 123.168 119.914 -0.292 0.000 2.789 199 V HA 0.451 4.571 4.120 -0.001 0.000 0.311 199 V C -1.191 174.696 176.094 -0.345 0.000 1.073 199 V CA -0.910 61.149 62.300 -0.401 0.000 0.921 199 V CB 1.864 33.312 31.823 -0.625 0.000 1.009 199 V HN 0.771 nan 8.190 nan 0.000 0.426 200 L N 4.990 126.002 121.223 -0.352 0.000 2.262 200 L HA 0.572 4.911 4.340 -0.001 0.000 0.288 200 L C -1.069 175.613 176.870 -0.315 0.000 1.035 200 L CA -0.072 54.649 54.840 -0.198 0.000 0.820 200 L CB 0.318 42.334 42.059 -0.073 0.000 1.204 200 L HN 0.539 nan 8.230 nan 0.000 0.424 201 Y N 2.552 122.858 120.300 0.010 0.000 2.313 201 Y HA 0.424 4.973 4.550 -0.001 0.000 0.332 201 Y C 1.372 177.272 175.900 -0.000 0.000 1.071 201 Y CA -0.000 58.099 58.100 -0.001 0.000 1.169 201 Y CB 1.464 39.921 38.460 -0.005 0.000 1.192 201 Y HN 0.674 nan 8.280 nan 0.000 0.487 202 T N -2.369 112.258 114.554 0.121 0.000 3.288 202 T HA 0.124 4.473 4.350 -0.001 0.000 0.293 202 T C -0.350 174.393 174.700 0.073 0.000 1.008 202 T CA -0.552 61.592 62.100 0.074 0.000 0.929 202 T CB -0.146 68.742 68.868 0.033 0.000 1.152 202 T HN 0.515 nan 8.240 nan 0.000 0.517 203 D N 1.261 121.724 120.400 0.105 0.000 2.264 203 D HA 0.307 4.947 4.640 -0.001 0.000 0.249 203 D C 0.732 177.059 176.300 0.045 0.000 1.070 203 D CA -0.372 53.671 54.000 0.072 0.000 0.912 203 D CB 1.990 42.842 40.800 0.088 0.000 1.193 203 D HN 0.029 nan 8.370 nan 0.000 0.427 204 K N 0.595 121.016 120.400 0.036 0.000 2.365 204 K HA 0.047 4.366 4.320 -0.001 0.000 0.197 204 K C 0.336 176.959 176.600 0.037 0.000 1.042 204 K CA 0.235 56.542 56.287 0.033 0.000 0.987 204 K CB -0.043 32.476 32.500 0.031 0.000 0.779 204 K HN 0.352 nan 8.250 nan 0.000 0.484 205 T N 1.099 115.673 114.554 0.034 0.000 2.939 205 T HA -0.136 4.213 4.350 -0.001 0.000 0.312 205 T C 0.925 175.656 174.700 0.051 0.000 1.064 205 T CA 0.651 62.786 62.100 0.060 0.000 1.136 205 T CB 0.140 69.021 68.868 0.022 0.000 1.035 205 T HN 0.404 nan 8.240 nan 0.000 0.538 206 Y N 1.428 121.706 120.300 -0.038 0.000 2.241 206 Y HA 0.155 4.704 4.550 -0.001 0.000 0.286 206 Y C 0.651 176.517 175.900 -0.056 0.000 1.166 206 Y CA 0.531 58.608 58.100 -0.039 0.000 1.203 206 Y CB 0.066 38.505 38.460 -0.035 0.000 0.977 206 Y HN 0.605 nan 8.280 nan 0.000 0.529 207 A N 1.423 123.706 122.820 -0.895 0.000 2.437 207 A HA 0.651 4.970 4.320 -0.001 0.000 0.293 207 A C -0.928 176.323 177.584 -0.556 0.000 1.038 207 A CA -0.924 50.630 52.037 -0.806 0.000 0.708 207 A CB 1.061 19.360 19.000 -1.168 0.000 1.251 207 A HN 0.202 nan 8.150 nan 0.000 0.409 208 M N 0.945 120.243 119.600 -0.504 0.000 2.777 208 M HA 0.898 5.377 4.480 -0.001 0.000 0.307 208 M C 0.500 176.313 176.300 -0.812 0.000 1.228 208 M CA -0.119 54.774 55.300 -0.678 0.000 0.871 208 M CB 1.648 33.735 32.600 -0.856 0.000 1.721 208 M HN 1.628 nan 8.290 nan 0.000 0.487 209 G N 0.162 108.376 108.800 -0.978 0.000 2.337 209 G HA2 0.443 4.403 3.960 -0.001 0.000 0.298 209 G HA3 0.443 4.403 3.960 -0.001 0.000 0.298 209 G C -2.004 172.842 174.900 -0.090 0.000 1.335 209 G CA -0.799 43.985 45.100 -0.527 0.000 0.875 209 G HN 1.098 nan 8.290 nan 0.000 0.579 210 H N -2.087 116.992 119.070 0.015 0.000 2.960 210 H HA 0.836 5.392 4.556 -0.001 0.000 0.338 210 H C -0.926 174.382 175.328 -0.033 0.000 1.261 210 H CA -1.304 54.750 56.048 0.010 0.000 1.136 210 H CB 1.565 31.348 29.762 0.034 0.000 1.875 210 H HN 0.557 nan 8.280 nan 0.000 0.550 211 L N 1.469 122.729 121.223 0.062 0.000 2.362 211 L HA 0.478 4.817 4.340 -0.001 0.000 0.275 211 L C -0.720 176.153 176.870 0.005 0.000 0.998 211 L CA -0.848 53.996 54.840 0.006 0.000 0.820 211 L CB 2.053 44.096 42.059 -0.026 0.000 1.270 211 L HN 0.524 nan 8.230 nan 0.000 0.415 212 I N 3.256 123.855 120.570 0.048 0.000 2.306 212 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 212 I C -0.134 175.990 176.117 0.012 0.000 1.036 212 I CA -0.149 61.178 61.300 0.045 0.000 1.221 212 I CB 0.996 39.133 38.000 0.228 0.000 1.385 212 I HN 0.657 nan 8.210 nan 0.000 0.472 213 Q N 5.970 125.760 119.800 -0.017 0.000 2.248 213 Q HA 0.603 4.943 4.340 -0.001 0.000 0.263 213 Q C -0.440 175.551 176.000 -0.015 0.000 1.007 213 Q CA -0.991 54.791 55.803 -0.036 0.000 0.877 213 Q CB 2.735 31.440 28.738 -0.054 0.000 1.315 213 Q HN 0.478 nan 8.270 nan 0.000 0.454 214 R N 1.060 121.534 120.500 -0.043 0.000 2.480 214 R HA 0.310 4.649 4.340 -0.001 0.000 0.306 214 R C -1.194 175.079 176.300 -0.044 0.000 0.958 214 R CA -0.564 55.508 56.100 -0.046 0.000 0.861 214 R CB 0.931 31.192 30.300 -0.065 0.000 1.171 214 R HN 0.490 nan 8.270 nan 0.000 0.445 215 K N 4.433 124.806 120.400 -0.044 0.000 2.300 215 K HA 0.196 4.515 4.320 -0.001 0.000 0.264 215 K C -0.596 175.972 176.600 -0.055 0.000 1.083 215 K CA -0.462 55.800 56.287 -0.043 0.000 0.958 215 K CB 1.346 33.822 32.500 -0.040 0.000 1.318 215 K HN 0.390 nan 8.250 nan 0.000 0.448 216 K N 1.165 121.539 120.400 -0.044 0.000 2.489 216 K HA -0.063 4.257 4.320 -0.001 0.000 0.278 216 K C 1.028 177.594 176.600 -0.058 0.000 1.000 216 K CA -0.187 56.073 56.287 -0.045 0.000 1.012 216 K CB 0.982 33.478 32.500 -0.007 0.000 0.903 216 K HN 0.249 nan 8.250 nan 0.000 0.485 217 V N 3.693 123.545 119.914 -0.103 0.000 2.878 217 V HA -0.064 4.055 4.120 -0.001 0.000 0.250 217 V C 0.106 176.198 176.094 -0.003 0.000 1.075 217 V CA 0.946 63.181 62.300 -0.109 0.000 1.096 217 V CB -0.179 31.512 31.823 -0.220 0.000 0.724 217 V HN 0.653 nan 8.190 nan 0.000 0.467 218 H N -0.481 118.535 119.070 -0.090 0.000 2.504 218 H HA 0.618 5.174 4.556 -0.001 0.000 0.322 218 H C -0.994 174.204 175.328 -0.217 0.000 1.055 218 H CA -0.766 55.175 56.048 -0.178 0.000 1.231 218 H CB 1.683 31.401 29.762 -0.074 0.000 1.417 218 H HN 0.169 nan 8.280 nan 0.000 0.472 219 V N 4.937 124.679 119.914 -0.287 0.000 2.638 219 V HA 0.306 4.425 4.120 -0.001 0.000 0.306 219 V C -0.827 174.982 176.094 -0.473 0.000 1.052 219 V CA -0.816 61.348 62.300 -0.226 0.000 0.885 219 V CB 1.418 33.176 31.823 -0.108 0.000 0.999 219 V HN 0.546 nan 8.190 nan 0.000 0.424 220 F N 1.875 121.830 119.950 0.009 0.000 2.508 220 F HA 0.779 5.306 4.527 -0.001 0.000 0.325 220 F C 1.200 177.000 175.800 -0.001 0.000 1.090 220 F CA 0.414 58.412 58.000 -0.003 0.000 0.945 220 F CB 1.824 40.820 39.000 -0.006 0.000 1.156 220 F HN 0.835 nan 8.300 nan 0.000 0.463 221 G N 2.271 111.173 108.800 0.170 0.000 2.684 221 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.332 221 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.332 221 G C 0.573 175.512 174.900 0.065 0.000 1.306 221 G CA 0.823 45.982 45.100 0.098 0.000 1.002 221 G HN 0.894 nan 8.290 nan 0.000 0.545 222 D N 1.616 122.050 120.400 0.057 0.000 2.352 222 D HA 0.159 4.798 4.640 -0.001 0.000 0.236 222 D C 0.718 177.044 176.300 0.044 0.000 1.148 222 D CA 0.471 54.495 54.000 0.040 0.000 0.844 222 D CB -0.309 40.510 40.800 0.031 0.000 0.933 222 D HN 0.669 nan 8.370 nan 0.000 0.507 223 E N 0.191 120.429 120.200 0.064 0.000 2.418 223 E HA 0.178 4.527 4.350 -0.001 0.000 0.261 223 E C -0.097 176.525 176.600 0.038 0.000 1.070 223 E CA -0.222 56.216 56.400 0.064 0.000 0.931 223 E CB 1.086 30.850 29.700 0.106 0.000 0.954 223 E HN 0.267 nan 8.360 nan 0.000 0.439 224 L N 2.097 123.338 121.223 0.030 0.000 2.292 224 L HA 0.063 4.402 4.340 -0.001 0.000 0.284 224 L C 1.476 178.352 176.870 0.011 0.000 1.065 224 L CA -0.191 54.659 54.840 0.016 0.000 0.806 224 L CB 1.402 43.469 42.059 0.013 0.000 1.175 224 L HN 0.616 nan 8.230 nan 0.000 0.431 225 S N 2.805 118.506 115.700 0.001 0.000 2.453 225 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 225 S C 0.339 174.930 174.600 -0.014 0.000 1.005 225 S CA 0.206 58.401 58.200 -0.008 0.000 0.949 225 S CB -0.079 63.111 63.200 -0.016 0.000 0.774 225 S HN 0.400 nan 8.310 nan 0.000 0.510 226 L N 2.231 123.446 121.223 -0.013 0.000 2.298 226 L HA 0.629 4.968 4.340 -0.001 0.000 0.284 226 L C -1.133 175.722 176.870 -0.025 0.000 1.013 226 L CA -0.546 54.280 54.840 -0.022 0.000 0.824 226 L CB 1.759 43.804 42.059 -0.023 0.000 1.221 226 L HN 0.020 nan 8.230 nan 0.000 0.418 227 V N 3.399 123.290 119.914 -0.038 0.000 2.555 227 V HA 0.480 4.600 4.120 -0.001 0.000 0.302 227 V C -0.011 176.037 176.094 -0.077 0.000 1.038 227 V CA -0.616 61.654 62.300 -0.051 0.000 0.887 227 V CB 2.097 33.887 31.823 -0.055 0.000 0.991 227 V HN 0.760 nan 8.190 nan 0.000 0.434 228 T N 6.172 120.676 114.554 -0.083 0.000 2.727 228 T HA 0.388 4.737 4.350 -0.001 0.000 0.298 228 T C 1.198 175.780 174.700 -0.196 0.000 0.942 228 T CA -0.182 61.856 62.100 -0.104 0.000 0.997 228 T CB 0.724 69.552 68.868 -0.066 0.000 0.917 228 T HN 0.419 nan 8.240 nan 0.000 0.487 229 L N 2.332 123.370 121.223 -0.308 0.000 2.049 229 L HA 0.255 4.594 4.340 -0.001 0.000 0.203 229 L C -0.108 176.152 176.870 -1.016 0.000 1.074 229 L CA 1.168 55.565 54.840 -0.739 0.000 0.749 229 L CB 0.016 41.527 42.059 -0.915 0.000 0.907 229 L HN 0.527 nan 8.230 nan 0.000 0.439 230 F N -1.066 118.876 119.950 -0.013 0.000 2.601 230 F HA 0.509 5.035 4.527 -0.001 0.000 0.309 230 F C -0.248 175.519 175.800 -0.054 0.000 1.089 230 F CA -1.029 56.956 58.000 -0.025 0.000 0.940 230 F CB 1.477 40.460 39.000 -0.027 0.000 1.273 230 F HN -0.145 nan 8.300 nan 0.000 0.450 231 R N 0.870 121.432 120.500 0.102 0.000 2.574 231 R HA 0.801 5.140 4.340 -0.001 0.000 0.288 231 R C -1.995 174.241 176.300 -0.106 0.000 1.004 231 R CA -0.512 55.565 56.100 -0.038 0.000 0.895 231 R CB 1.394 31.664 30.300 -0.050 0.000 1.191 231 R HN 0.804 nan 8.270 nan 0.000 0.444 232 c N 4.689 123.110 118.600 -0.298 0.000 2.366 232 c HA 0.795 5.364 4.570 -0.001 0.000 0.345 232 c C -0.102 173.812 174.090 -0.293 0.000 1.209 232 c CA -0.506 55.639 56.329 -0.306 0.000 2.050 232 c CB 0.375 42.573 42.510 -0.520 0.000 2.359 232 c HN 0.911 nan 8.230 nan 0.000 0.527 233 I N 4.950 125.405 120.570 -0.192 0.000 2.710 233 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 233 I C -1.764 174.249 176.117 -0.173 0.000 1.318 233 I CA -0.147 61.022 61.300 -0.217 0.000 1.045 233 I CB 1.754 39.639 38.000 -0.191 0.000 1.307 233 I HN 0.576 nan 8.210 nan 0.000 0.424 234 Q N 5.589 125.252 119.800 -0.228 0.000 2.347 234 Q HA 0.443 4.782 4.340 -0.001 0.000 0.271 234 Q C -1.269 174.612 176.000 -0.197 0.000 1.064 234 Q CA -0.868 54.839 55.803 -0.160 0.000 0.800 234 Q CB 2.660 31.342 28.738 -0.093 0.000 1.304 234 Q HN 0.609 nan 8.270 nan 0.000 0.438 235 N N 2.291 120.911 118.700 -0.134 0.000 2.520 235 N HA 0.282 5.022 4.740 -0.001 0.000 0.273 235 N C -0.321 175.140 175.510 -0.082 0.000 1.155 235 N CA 0.208 53.183 53.050 -0.125 0.000 0.967 235 N CB 0.707 39.161 38.487 -0.056 0.000 1.092 235 N HN 0.390 nan 8.380 nan 0.000 0.457 236 M N 2.412 121.965 119.600 -0.078 0.000 2.578 236 M HA 0.505 4.985 4.480 -0.001 0.000 0.321 236 M C -1.974 174.329 176.300 0.005 0.000 1.182 236 M CA -1.990 53.292 55.300 -0.030 0.000 0.965 236 M CB 1.074 33.652 32.600 -0.036 0.000 1.694 236 M HN 0.300 nan 8.290 nan 0.000 0.461 237 P HA 0.372 nan 4.420 nan 0.000 0.000 237 P C -0.434 176.882 177.300 0.027 0.000 0.000 237 P CA -0.245 62.869 63.100 0.023 0.000 0.000 237 P CB 1.338 33.050 31.700 0.021 0.000 0.000 238 E N -1.220 118.995 120.200 0.026 0.000 2.472 238 E HA 0.078 4.428 4.350 -0.001 0.000 0.196 238 E C -0.180 176.433 176.600 0.022 0.000 1.033 238 E CA 0.398 56.813 56.400 0.025 0.000 0.886 238 E CB 0.255 29.968 29.700 0.023 0.000 0.944 238 E HN 0.513 nan 8.360 nan 0.000 0.492 239 T N -1.116 113.450 114.554 0.021 0.000 2.881 239 T HA 0.455 4.804 4.350 -0.001 0.000 0.291 239 T C 0.057 174.770 174.700 0.021 0.000 0.990 239 T CA -0.830 61.281 62.100 0.019 0.000 0.976 239 T CB 1.143 70.021 68.868 0.016 0.000 0.970 239 T HN 0.100 nan 8.240 nan 0.000 0.438 240 L N 0.614 121.850 121.223 0.022 0.000 3.573 240 L HA -0.095 4.245 4.340 -0.001 0.000 0.578 240 L C -2.435 174.453 176.870 0.029 0.000 1.299 240 L CA -0.598 54.256 54.840 0.024 0.000 0.914 240 L CB -1.496 40.575 42.059 0.021 0.000 1.563 240 L HN 0.518 nan 8.230 nan 0.000 0.860 241 P HA 0.225 nan 4.420 nan 0.000 0.271 241 P C -0.433 176.897 177.300 0.051 0.000 1.226 241 P CA 0.170 63.295 63.100 0.042 0.000 0.765 241 P CB 0.579 32.307 31.700 0.046 0.000 0.835 242 N N 2.247 120.981 118.700 0.055 0.000 2.751 242 N HA 0.208 4.947 4.740 -0.001 0.000 0.234 242 N C -1.345 174.209 175.510 0.073 0.000 1.403 242 N CA -0.472 52.615 53.050 0.061 0.000 0.747 242 N CB 0.248 38.762 38.487 0.045 0.000 1.326 242 N HN 0.190 nan 8.380 nan 0.000 0.532 243 N N 0.523 119.287 118.700 0.108 0.000 2.354 243 N HA 0.355 5.094 4.740 -0.001 0.000 0.287 243 N C -0.631 174.987 175.510 0.180 0.000 1.016 243 N CA -0.365 52.758 53.050 0.122 0.000 0.871 243 N CB 1.700 40.248 38.487 0.103 0.000 1.299 243 N HN 0.417 nan 8.380 nan 0.000 0.482 244 S N 0.310 116.096 115.700 0.143 0.000 2.672 244 S HA 0.580 5.049 4.470 -0.001 0.000 0.276 244 S C -0.160 174.566 174.600 0.210 0.000 1.207 244 S CA -0.562 57.727 58.200 0.150 0.000 1.002 244 S CB 1.423 64.691 63.200 0.114 0.000 0.998 244 S HN 0.554 nan 8.310 nan 0.000 0.542 245 c N 2.406 121.159 118.600 0.256 0.000 2.505 245 c HA 0.641 5.210 4.570 -0.001 0.000 0.342 245 c C -1.422 172.865 174.090 0.328 0.000 1.121 245 c CA -0.590 55.913 56.329 0.290 0.000 1.306 245 c CB -0.151 42.584 42.510 0.374 0.000 1.897 245 c HN 0.910 nan 8.230 nan 0.000 0.446 246 Y N 3.733 124.112 120.300 0.131 0.000 2.429 246 Y HA 0.770 5.320 4.550 -0.001 0.000 0.342 246 Y C -0.124 175.835 175.900 0.098 0.000 1.004 246 Y CA -0.038 58.137 58.100 0.124 0.000 1.075 246 Y CB 1.720 40.252 38.460 0.121 0.000 1.214 246 Y HN 0.625 nan 8.280 nan 0.000 0.455 247 S N 3.582 119.109 115.700 -0.289 0.000 2.543 247 S HA 0.897 5.367 4.470 -0.001 0.000 0.273 247 S C -1.840 172.461 174.600 -0.499 0.000 1.152 247 S CA 0.018 58.111 58.200 -0.179 0.000 0.910 247 S CB 0.752 63.910 63.200 -0.069 0.000 1.105 247 S HN 1.278 nan 8.310 nan 0.000 0.465 248 A N 2.223 124.785 122.820 -0.431 0.000 2.604 248 A HA 0.988 5.308 4.320 -0.001 0.000 0.295 248 A C -0.109 176.956 177.584 -0.866 0.000 1.067 248 A CA -0.129 51.485 52.037 -0.704 0.000 0.683 248 A CB 1.177 19.900 19.000 -0.461 0.000 1.281 248 A HN 1.608 nan 8.150 nan 0.000 0.407 249 G N -0.440 107.588 108.800 -1.287 0.000 2.606 249 G HA2 0.590 4.549 3.960 -0.001 0.000 0.300 249 G HA3 0.590 4.549 3.960 -0.001 0.000 0.300 249 G C -1.532 173.327 174.900 -0.068 0.000 1.360 249 G CA -0.580 44.113 45.100 -0.678 0.000 0.783 249 G HN 0.777 nan 8.290 nan 0.000 0.484 250 I N 0.567 121.351 120.570 0.357 0.000 2.460 250 I HA 0.689 4.859 4.170 -0.001 0.000 0.298 250 I C 0.339 176.741 176.117 0.474 0.000 0.989 250 I CA -0.726 60.829 61.300 0.425 0.000 1.173 250 I CB 1.934 40.143 38.000 0.348 0.000 1.338 250 I HN 0.748 nan 8.210 nan 0.000 0.456 251 A N 4.549 127.630 122.820 0.435 0.000 2.572 251 A HA 0.679 4.998 4.320 -0.001 0.000 0.295 251 A C -1.207 176.588 177.584 0.351 0.000 1.072 251 A CA -0.754 51.481 52.037 0.331 0.000 0.691 251 A CB 1.836 20.962 19.000 0.211 0.000 1.291 251 A HN 0.601 nan 8.150 nan 0.000 0.404 252 K N 1.424 121.965 120.400 0.234 0.000 2.227 252 K HA 0.686 5.005 4.320 -0.001 0.000 0.280 252 K C -1.401 175.222 176.600 0.039 0.000 1.041 252 K CA 0.056 56.372 56.287 0.048 0.000 0.905 252 K CB 0.248 32.694 32.500 -0.090 0.000 1.068 252 K HN 0.559 nan 8.250 nan 0.000 0.470 253 L N 2.895 124.165 121.223 0.078 0.000 2.346 253 L HA 0.506 4.845 4.340 -0.001 0.000 0.274 253 L C -0.324 176.540 176.870 -0.009 0.000 1.007 253 L CA -1.181 53.649 54.840 -0.016 0.000 0.818 253 L CB 2.009 43.939 42.059 -0.214 0.000 1.284 253 L HN 0.663 nan 8.230 nan 0.000 0.424 254 E N 1.250 121.408 120.200 -0.070 0.000 2.214 254 E HA 0.133 4.482 4.350 -0.001 0.000 0.274 254 E C -0.632 175.898 176.600 -0.117 0.000 0.977 254 E CA -0.567 55.783 56.400 -0.084 0.000 0.827 254 E CB 1.404 31.026 29.700 -0.129 0.000 1.130 254 E HN 0.445 nan 8.360 nan 0.000 0.394 255 E N 2.255 122.402 120.200 -0.087 0.000 2.491 255 E HA 0.082 4.431 4.350 -0.001 0.000 0.250 255 E C 0.227 176.741 176.600 -0.143 0.000 1.061 255 E CA 1.126 57.477 56.400 -0.082 0.000 0.942 255 E CB -0.348 29.328 29.700 -0.040 0.000 0.957 255 E HN 0.783 nan 8.360 nan 0.000 0.480 256 G N 4.262 112.983 108.800 -0.132 0.000 2.336 256 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.194 256 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.194 256 G C -0.129 174.687 174.900 -0.141 0.000 0.999 256 G CA -0.101 44.917 45.100 -0.137 0.000 0.669 256 G HN 0.602 nan 8.290 nan 0.000 0.482 257 D N 1.326 121.631 120.400 -0.158 0.000 2.360 257 D HA 0.528 5.167 4.640 -0.001 0.000 0.242 257 D C 0.470 176.689 176.300 -0.134 0.000 1.184 257 D CA 0.432 54.347 54.000 -0.142 0.000 0.930 257 D CB 0.812 41.522 40.800 -0.149 0.000 1.161 257 D HN 0.532 nan 8.370 nan 0.000 0.447 258 E N 0.163 120.300 120.200 -0.105 0.000 2.266 258 E HA 0.469 4.818 4.350 -0.001 0.000 0.268 258 E C -0.667 175.898 176.600 -0.059 0.000 0.879 258 E CA -0.677 55.671 56.400 -0.087 0.000 0.762 258 E CB 2.091 31.759 29.700 -0.055 0.000 1.199 258 E HN 0.178 nan 8.360 nan 0.000 0.422 259 L N 2.776 123.973 121.223 -0.044 0.000 2.317 259 L HA 0.439 4.778 4.340 -0.001 0.000 0.281 259 L C -0.305 176.685 176.870 0.201 0.000 1.024 259 L CA -0.627 54.245 54.840 0.053 0.000 0.810 259 L CB 1.368 43.430 42.059 0.005 0.000 1.240 259 L HN 0.557 nan 8.230 nan 0.000 0.427 260 Q N 3.177 123.099 119.800 0.203 0.000 2.379 260 Q HA 0.625 4.964 4.340 -0.001 0.000 0.278 260 Q C -1.571 174.378 176.000 -0.085 0.000 1.068 260 Q CA -0.873 55.035 55.803 0.176 0.000 0.816 260 Q CB 2.985 31.838 28.738 0.192 0.000 1.387 260 Q HN 0.599 nan 8.270 nan 0.000 0.413 261 L N 1.927 122.973 121.223 -0.295 0.000 2.280 261 L HA 0.875 5.214 4.340 -0.001 0.000 0.287 261 L C -1.355 175.351 176.870 -0.275 0.000 1.023 261 L CA -0.515 54.048 54.840 -0.461 0.000 0.819 261 L CB 1.219 42.750 42.059 -0.880 0.000 1.212 261 L HN 0.921 nan 8.230 nan 0.000 0.420 262 A N 6.372 128.993 122.820 -0.330 0.000 2.355 262 A HA 0.698 5.017 4.320 -0.001 0.000 0.317 262 A C -0.761 176.666 177.584 -0.262 0.000 1.094 262 A CA -0.576 51.093 52.037 -0.614 0.000 0.764 262 A CB 1.040 19.551 19.000 -0.815 0.000 1.230 262 A HN 0.715 nan 8.150 nan 0.000 0.448 263 I N 4.123 124.549 120.570 -0.240 0.000 2.306 263 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 263 I C -1.922 174.235 176.117 0.066 0.000 1.036 263 I CA -1.938 59.364 61.300 0.004 0.000 1.221 263 I CB 1.849 39.881 38.000 0.053 0.000 1.385 263 I HN 0.437 nan 8.210 nan 0.000 0.472 264 P HA 0.135 nan 4.420 nan 0.000 0.235 264 P C -0.618 176.606 177.300 -0.128 0.000 1.765 264 P CA 0.083 63.166 63.100 -0.027 0.000 1.034 264 P CB -0.073 31.635 31.700 0.014 0.000 1.984 265 R N 0.868 121.314 120.500 -0.089 0.000 2.561 265 R HA 0.277 4.617 4.340 -0.001 0.000 0.266 265 R C -0.429 175.848 176.300 -0.039 0.000 1.091 265 R CA -0.739 55.321 56.100 -0.067 0.000 0.927 265 R CB 1.777 32.057 30.300 -0.034 0.000 1.240 265 R HN 0.253 nan 8.270 nan 0.000 0.449 266 E N 2.155 122.332 120.200 -0.039 0.000 2.344 266 E HA 0.000 4.349 4.350 -0.001 0.000 0.270 266 E C -0.022 176.582 176.600 0.006 0.000 1.021 266 E CA -0.070 56.323 56.400 -0.012 0.000 0.887 266 E CB 0.439 30.129 29.700 -0.017 0.000 0.997 266 E HN 0.390 nan 8.360 nan 0.000 0.429 267 N N 1.530 120.241 118.700 0.018 0.000 2.688 267 N HA -0.219 4.520 4.740 -0.001 0.000 0.258 267 N C -1.141 174.379 175.510 0.017 0.000 1.016 267 N CA 0.540 53.600 53.050 0.017 0.000 0.747 267 N CB -0.566 37.928 38.487 0.012 0.000 0.895 267 N HN 0.560 nan 8.380 nan 0.000 0.543 268 A N 1.380 124.214 122.820 0.023 0.000 2.498 268 A HA 0.125 4.445 4.320 -0.001 0.000 0.239 268 A C 0.675 178.278 177.584 0.032 0.000 1.068 268 A CA 0.245 52.307 52.037 0.043 0.000 0.766 268 A CB 0.388 19.431 19.000 0.070 0.000 1.003 268 A HN 0.344 nan 8.150 nan 0.000 0.497 269 Q N 1.643 121.476 119.800 0.054 0.000 2.456 269 Q HA 0.420 4.760 4.340 -0.001 0.000 0.234 269 Q C -0.172 175.844 176.000 0.026 0.000 1.061 269 Q CA 0.175 55.998 55.803 0.033 0.000 0.896 269 Q CB 0.412 29.173 28.738 0.038 0.000 1.233 269 Q HN 0.724 nan 8.270 nan 0.000 0.506 270 I N -2.366 118.179 120.570 -0.043 0.000 3.170 270 I HA 0.693 4.862 4.170 -0.001 0.000 0.312 270 I C -0.129 175.924 176.117 -0.107 0.000 1.085 270 I CA -1.143 60.080 61.300 -0.128 0.000 0.999 270 I CB 2.146 39.994 38.000 -0.254 0.000 1.233 270 I HN 0.125 nan 8.210 nan 0.000 0.467 271 S N 1.338 116.961 115.700 -0.128 0.000 2.525 271 S HA 0.574 5.043 4.470 -0.001 0.000 0.290 271 S C 0.017 174.565 174.600 -0.087 0.000 1.152 271 S CA -0.790 57.364 58.200 -0.076 0.000 1.072 271 S CB 0.927 64.098 63.200 -0.047 0.000 1.027 271 S HN 0.624 nan 8.310 nan 0.000 0.500 272 L N 3.195 124.384 121.223 -0.057 0.000 2.928 272 L HA 0.355 4.694 4.340 -0.001 0.000 0.246 272 L C -0.345 176.528 176.870 0.006 0.000 1.239 272 L CA -0.256 54.552 54.840 -0.053 0.000 1.035 272 L CB 0.011 42.029 42.059 -0.069 0.000 1.360 272 L HN 0.527 nan 8.230 nan 0.000 0.529 273 D N 0.716 121.134 120.400 0.029 0.000 2.308 273 D HA 0.106 4.746 4.640 -0.001 0.000 0.251 273 D C 1.246 177.621 176.300 0.125 0.000 1.127 273 D CA 0.119 54.159 54.000 0.067 0.000 0.876 273 D CB 2.258 43.095 40.800 0.061 0.000 1.176 273 D HN 0.167 nan 8.370 nan 0.000 0.446 274 G N 1.729 110.616 108.800 0.144 0.000 2.586 274 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 274 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 274 G C 0.829 175.885 174.900 0.261 0.000 1.128 274 G CA 0.288 45.517 45.100 0.215 0.000 0.774 274 G HN 0.501 nan 8.290 nan 0.000 0.543 275 D N -0.776 119.753 120.400 0.215 0.000 2.369 275 D HA 0.090 4.730 4.640 -0.001 0.000 0.211 275 D C 1.436 177.943 176.300 0.346 0.000 1.077 275 D CA -0.080 54.050 54.000 0.217 0.000 0.842 275 D CB 0.403 41.277 40.800 0.123 0.000 0.947 275 D HN 0.166 nan 8.370 nan 0.000 0.509 276 V N -0.599 119.519 119.914 0.340 0.000 3.426 276 V HA 0.189 4.308 4.120 -0.001 0.000 0.271 276 V C -0.275 175.889 176.094 0.117 0.000 1.530 276 V CA 0.739 63.191 62.300 0.253 0.000 1.021 276 V CB 0.973 32.871 31.823 0.126 0.000 0.824 276 V HN 0.128 nan 8.190 nan 0.000 0.432 277 T N 2.934 117.590 114.554 0.169 0.000 2.963 277 T HA 0.602 4.952 4.350 -0.001 0.000 0.328 277 T C -0.972 173.914 174.700 0.309 0.000 1.048 277 T CA -0.186 61.928 62.100 0.024 0.000 1.033 277 T CB 0.505 69.356 68.868 -0.030 0.000 1.010 277 T HN 0.318 nan 8.240 nan 0.000 0.469 278 F N 1.080 121.193 119.950 0.272 0.000 2.664 278 F HA 0.938 5.465 4.527 -0.001 0.000 0.317 278 F C -1.719 174.071 175.800 -0.016 0.000 1.108 278 F CA -2.044 56.078 58.000 0.203 0.000 0.957 278 F CB 1.395 40.506 39.000 0.186 0.000 1.365 278 F HN 0.330 nan 8.300 nan 0.000 0.475 279 F N 0.630 120.356 119.950 -0.373 0.000 2.605 279 F HA 0.811 5.337 4.527 -0.001 0.000 0.320 279 F C -0.785 174.588 175.800 -0.712 0.000 1.159 279 F CA -1.072 56.507 58.000 -0.701 0.000 0.999 279 F CB 1.777 40.034 39.000 -1.239 0.000 1.258 279 F HN 1.000 nan 8.300 nan 0.000 0.464 280 G N 2.449 110.494 108.800 -1.258 0.000 2.660 280 G HA2 0.840 4.800 3.960 -0.001 0.000 0.290 280 G HA3 0.840 4.800 3.960 -0.001 0.000 0.290 280 G C -2.380 171.819 174.900 -1.168 0.000 1.432 280 G CA -0.375 43.970 45.100 -1.260 0.000 0.807 280 G HN 1.162 nan 8.290 nan 0.000 0.485 281 A N -0.526 121.976 122.820 -0.530 0.000 2.475 281 A HA 0.838 5.157 4.320 -0.001 0.000 0.301 281 A C -1.692 176.000 177.584 0.179 0.000 1.059 281 A CA -0.626 51.324 52.037 -0.144 0.000 0.710 281 A CB 2.087 20.947 19.000 -0.232 0.000 1.288 281 A HN 1.758 nan 8.150 nan 0.000 0.408 282 L N 0.941 122.396 121.223 0.387 0.000 2.385 282 L HA 0.629 4.968 4.340 -0.001 0.000 0.273 282 L C -0.307 176.751 176.870 0.314 0.000 0.990 282 L CA -0.364 54.695 54.840 0.364 0.000 0.821 282 L CB 1.756 44.063 42.059 0.413 0.000 1.279 282 L HN 0.698 nan 8.230 nan 0.000 0.412 283 K N 5.267 125.741 120.400 0.122 0.000 2.276 283 K HA 0.481 4.800 4.320 -0.001 0.000 0.285 283 K C -0.954 175.545 176.600 -0.168 0.000 1.062 283 K CA -0.462 55.641 56.287 -0.307 0.000 0.918 283 K CB 0.520 32.754 32.500 -0.443 0.000 1.055 283 K HN 0.749 nan 8.250 nan 0.000 0.477 284 L N 5.242 126.367 121.223 -0.162 0.000 2.417 284 L HA 0.200 4.540 4.340 -0.001 0.000 0.268 284 L C 0.651 177.479 176.870 -0.070 0.000 1.158 284 L CA -0.607 54.201 54.840 -0.053 0.000 0.819 284 L CB 0.424 42.493 42.059 0.017 0.000 1.112 284 L HN 0.596 nan 8.230 nan 0.000 0.458 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502