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 2cl8_1_B DATA FIRST_RESID 117 DATA SEQUENCE QScLPNWIMH GKScYLFSFS GNSWYGSKRH cSQLGAHLLK IDNSKEFEFI DATA SEQUENCE ESQTSSHRIN AFWIGLSRNQ SEGPWFWEDG SAFFPNSFQV RNAVPQESLL DATA SEQUENCE HNcVWIHGSE VYNQIcNTSS YSIcEKELK 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 117 Q HA 0.000 nan 4.340 nan 0.000 0.214 117 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 117 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 117 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 118 S N 0.297 115.965 115.700 -0.054 0.000 2.632 118 S HA 0.900 5.371 4.470 0.000 0.000 0.289 118 S C -0.269 174.281 174.600 -0.083 0.000 1.115 118 S CA -0.518 57.651 58.200 -0.052 0.000 0.889 118 S CB 1.816 64.989 63.200 -0.045 0.000 1.116 118 S HN 0.621 nan 8.310 nan 0.000 0.486 119 c N 1.347 119.909 118.600 -0.062 0.000 2.562 119 c HA 0.692 5.262 4.570 0.000 0.000 0.332 119 c C -0.102 173.919 174.090 -0.115 0.000 1.201 119 c CA -0.900 55.369 56.329 -0.100 0.000 1.803 119 c CB 0.669 43.202 42.510 0.037 0.000 2.328 119 c HN 0.849 nan 8.230 nan 0.000 0.500 120 L N 3.118 124.169 121.223 -0.286 0.000 2.467 120 L HA 0.270 4.610 4.340 0.000 0.000 0.270 120 L C -1.905 175.016 176.870 0.086 0.000 1.205 120 L CA -1.368 53.346 54.840 -0.210 0.000 0.828 120 L CB -0.571 41.166 42.059 -0.536 0.000 1.101 120 L HN 0.434 nan 8.230 nan 0.000 0.479 121 P HA -0.031 nan 4.420 nan 0.000 0.261 121 P C 0.099 177.604 177.300 0.342 0.000 1.165 121 P CA 0.581 63.790 63.100 0.181 0.000 0.759 121 P CB 0.224 32.002 31.700 0.130 0.000 0.772 122 N N -1.453 117.414 118.700 0.278 0.000 2.972 122 N HA -0.171 4.569 4.740 0.000 0.000 0.225 122 N C -0.662 175.001 175.510 0.255 0.000 0.883 122 N CA 1.174 54.369 53.050 0.242 0.000 1.010 122 N CB -1.508 37.086 38.487 0.178 0.000 1.052 122 N HN 0.430 nan 8.380 nan 0.000 0.598 123 W N 1.538 122.892 121.300 0.090 0.000 2.376 123 W HA 0.642 5.302 4.660 0.000 0.000 0.322 123 W C 0.575 177.183 176.519 0.149 0.000 1.160 123 W CA -0.339 57.069 57.345 0.105 0.000 1.218 123 W CB 0.374 29.854 29.460 0.032 0.000 1.205 123 W HN -0.128 nan 8.180 nan 0.000 0.559 124 I N 4.173 125.006 120.570 0.439 0.000 2.392 124 I HA 0.239 4.410 4.170 0.000 0.000 0.295 124 I C 0.311 176.671 176.117 0.405 0.000 0.985 124 I CA -1.117 60.425 61.300 0.404 0.000 1.221 124 I CB 0.945 39.249 38.000 0.506 0.000 1.366 124 I HN 0.205 nan 8.210 nan 0.000 0.467 125 M N 6.481 126.236 119.600 0.259 0.000 2.249 125 M HA 0.303 4.783 4.480 0.000 0.000 0.351 125 M C -1.121 175.271 176.300 0.153 0.000 1.180 125 M CA 0.021 55.432 55.300 0.185 0.000 1.127 125 M CB 0.501 33.152 32.600 0.085 0.000 1.546 125 M HN 0.652 nan 8.290 nan 0.000 0.461 126 H N 2.390 121.485 119.070 0.041 0.000 3.140 126 H HA 0.305 4.861 4.556 0.000 0.000 0.336 126 H C 0.323 175.649 175.328 -0.003 0.000 1.142 126 H CA 0.798 56.735 56.048 -0.184 0.000 1.308 126 H CB 0.921 30.141 29.762 -0.904 0.000 1.970 126 H HN 0.899 nan 8.280 nan 0.000 0.521 127 G N 4.441 112.835 108.800 -0.677 0.000 2.686 127 G HA2 -0.405 3.556 3.960 0.000 0.000 0.329 127 G HA3 -0.405 3.556 3.960 0.000 0.000 0.329 127 G C 0.636 175.477 174.900 -0.099 0.000 1.187 127 G CA 1.130 46.044 45.100 -0.310 0.000 0.965 127 G HN 0.536 nan 8.290 nan 0.000 0.549 128 K N 1.331 121.732 120.400 0.002 0.000 2.373 128 K HA 0.565 4.886 4.320 0.000 0.000 0.202 128 K C 0.280 176.870 176.600 -0.017 0.000 1.025 128 K CA 0.720 57.002 56.287 -0.008 0.000 1.115 128 K CB 0.498 33.002 32.500 0.007 0.000 0.858 128 K HN 0.446 nan 8.250 nan 0.000 0.525 129 S N -1.153 114.547 115.700 -0.001 0.000 2.627 129 S HA 0.484 4.955 4.470 0.000 0.000 0.283 129 S C -1.058 173.437 174.600 -0.176 0.000 1.127 129 S CA -0.837 57.274 58.200 -0.148 0.000 0.863 129 S CB 1.625 64.620 63.200 -0.341 0.000 1.121 129 S HN 0.103 nan 8.310 nan 0.000 0.479 130 c N 2.197 120.640 118.600 -0.261 0.000 2.376 130 c HA 0.737 5.307 4.570 0.000 0.000 0.335 130 c C -0.916 173.071 174.090 -0.171 0.000 1.229 130 c CA -0.682 55.623 56.329 -0.041 0.000 1.867 130 c CB -0.757 41.779 42.510 0.044 0.000 2.319 130 c HN 0.807 nan 8.230 nan 0.000 0.515 131 Y N 1.495 121.970 120.300 0.292 0.000 2.485 131 Y HA 0.713 5.263 4.550 0.000 0.000 0.345 131 Y C -0.068 175.611 175.900 -0.368 0.000 0.998 131 Y CA -0.964 57.113 58.100 -0.037 0.000 1.059 131 Y CB 1.044 39.432 38.460 -0.120 0.000 1.234 131 Y HN 0.452 nan 8.280 nan 0.000 0.461 132 L N 3.456 124.212 121.223 -0.779 0.000 2.381 132 L HA 0.508 4.848 4.340 0.000 0.000 0.274 132 L C -1.749 174.653 176.870 -0.779 0.000 0.988 132 L CA -0.708 53.522 54.840 -1.016 0.000 0.824 132 L CB 1.068 42.070 42.059 -1.761 0.000 1.263 132 L HN 0.616 nan 8.230 nan 0.000 0.410 133 F N 2.826 122.597 119.950 -0.299 0.000 2.350 133 F HA 0.200 4.728 4.527 0.000 0.000 0.365 133 F C 0.799 176.383 175.800 -0.361 0.000 1.122 133 F CA -0.106 57.690 58.000 -0.340 0.000 1.139 133 F CB 1.613 40.410 39.000 -0.338 0.000 1.220 133 F HN 0.345 nan 8.300 nan 0.000 0.499 134 S N 4.897 120.458 115.700 -0.232 0.000 2.423 134 S HA 0.381 4.851 4.470 0.000 0.000 0.317 134 S C -0.284 174.048 174.600 -0.447 0.000 1.065 134 S CA -0.631 57.468 58.200 -0.169 0.000 1.111 134 S CB -0.279 62.925 63.200 0.005 0.000 0.968 134 S HN 0.400 nan 8.310 nan 0.000 0.474 135 F N 3.608 123.319 119.950 -0.399 0.000 2.666 135 F HA 0.355 4.882 4.527 0.000 0.000 0.362 135 F C 0.868 176.215 175.800 -0.754 0.000 1.190 135 F CA -0.300 57.043 58.000 -1.095 0.000 1.328 135 F CB -0.219 38.319 39.000 -0.770 0.000 1.682 135 F HN 0.323 nan 8.300 nan 0.000 0.623 136 S N 0.009 115.514 115.700 -0.325 0.000 2.614 136 S HA 0.577 5.047 4.470 0.000 0.000 0.288 136 S C 0.327 175.042 174.600 0.191 0.000 1.137 136 S CA -1.030 57.158 58.200 -0.019 0.000 0.992 136 S CB 1.593 64.747 63.200 -0.077 0.000 1.026 136 S HN 0.562 nan 8.310 nan 0.000 0.486 137 G N 2.600 111.567 108.800 0.278 0.000 2.414 137 G HA2 0.384 4.344 3.960 0.000 0.000 0.236 137 G HA3 0.384 4.344 3.960 0.000 0.000 0.236 137 G C -0.191 174.814 174.900 0.175 0.000 1.293 137 G CA 0.200 45.436 45.100 0.227 0.000 0.869 137 G HN 0.559 nan 8.290 nan 0.000 0.556 138 N N -1.139 117.701 118.700 0.234 0.000 3.322 138 N HA 0.231 4.972 4.740 0.000 0.000 0.233 138 N C 0.071 175.763 175.510 0.303 0.000 1.399 138 N CA -0.046 53.128 53.050 0.207 0.000 0.894 138 N CB 1.389 39.962 38.487 0.143 0.000 1.440 138 N HN 0.672 nan 8.380 nan 0.000 0.503 139 S N -0.150 115.657 115.700 0.177 0.000 2.626 139 S HA 0.144 4.614 4.470 0.000 0.000 0.257 139 S C 1.163 175.550 174.600 -0.355 0.000 1.288 139 S CA -0.244 58.018 58.200 0.104 0.000 0.980 139 S CB 0.555 63.841 63.200 0.142 0.000 0.975 139 S HN 0.737 nan 8.310 nan 0.000 0.577 140 W N 0.429 121.014 121.300 -1.193 0.000 2.363 140 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 140 W C 1.683 177.776 176.519 -0.709 0.000 1.212 140 W CA 1.184 57.618 57.345 -1.517 0.000 1.260 140 W CB -0.643 27.765 29.460 -1.753 0.000 1.131 140 W HN 0.821 nan 8.180 nan 0.000 0.530 141 Y N -0.455 119.731 120.300 -0.190 0.000 2.184 141 Y HA -0.012 4.538 4.550 0.000 0.000 0.290 141 Y C 2.764 178.537 175.900 -0.212 0.000 1.129 141 Y CA 1.445 59.437 58.100 -0.180 0.000 1.144 141 Y CB -1.265 37.194 38.460 -0.002 0.000 0.995 141 Y HN -0.042 nan 8.280 nan 0.000 0.513 142 G N -0.262 108.561 108.800 0.037 0.000 2.514 142 G HA2 -0.315 3.646 3.960 0.000 0.000 0.217 142 G HA3 -0.315 3.646 3.960 0.000 0.000 0.217 142 G C 1.897 176.789 174.900 -0.013 0.000 1.198 142 G CA 1.562 46.678 45.100 0.026 0.000 0.780 142 G HN 0.366 nan 8.290 nan 0.000 0.565 143 S N 0.239 115.896 115.700 -0.072 0.000 2.374 143 S HA -0.159 4.311 4.470 0.000 0.000 0.227 143 S C 2.152 176.691 174.600 -0.102 0.000 1.037 143 S CA 1.738 59.928 58.200 -0.017 0.000 1.024 143 S CB -0.284 62.918 63.200 0.003 0.000 0.861 143 S HN 0.539 nan 8.310 nan 0.000 0.456 144 K N 0.989 121.184 120.400 -0.341 0.000 2.063 144 K HA -0.119 4.202 4.320 0.000 0.000 0.208 144 K C 2.417 178.935 176.600 -0.137 0.000 1.048 144 K CA 1.222 57.296 56.287 -0.353 0.000 0.928 144 K CB -0.091 32.021 32.500 -0.647 0.000 0.713 144 K HN 0.159 nan 8.250 nan 0.000 0.442 145 R N -0.567 119.892 120.500 -0.069 0.000 2.070 145 R HA -0.195 4.145 4.340 0.000 0.000 0.232 145 R C 2.472 178.804 176.300 0.053 0.000 1.138 145 R CA 1.998 58.102 56.100 0.006 0.000 0.936 145 R CB -0.453 29.867 30.300 0.033 0.000 0.839 145 R HN 0.369 nan 8.270 nan 0.000 0.429 146 H N 0.078 119.137 119.070 -0.018 0.000 2.321 146 H HA -0.188 4.368 4.556 0.001 0.000 0.295 146 H C 1.996 177.339 175.328 0.025 0.000 1.102 146 H CA 2.322 58.374 56.048 0.007 0.000 1.266 146 H CB -0.701 29.064 29.762 0.006 0.000 1.363 146 H HN 0.288 nan 8.280 nan 0.000 0.492 147 c N -0.671 117.813 118.600 -0.194 0.000 2.413 147 c HA -0.154 4.416 4.570 0.000 0.000 0.276 147 c C 3.227 177.279 174.090 -0.065 0.000 1.248 147 c CA 1.579 57.805 56.329 -0.171 0.000 1.742 147 c CB -1.236 41.227 42.510 -0.077 0.000 2.017 147 c HN 0.741 nan 8.230 nan 0.000 0.481 148 S N -0.494 115.188 115.700 -0.031 0.000 2.402 148 S HA -0.171 4.299 4.470 0.000 0.000 0.229 148 S C 1.919 176.520 174.600 0.001 0.000 1.021 148 S CA 1.261 59.462 58.200 0.001 0.000 0.974 148 S CB -0.286 62.919 63.200 0.008 0.000 0.800 148 S HN 0.693 nan 8.310 nan 0.000 0.484 149 Q N 0.084 119.886 119.800 0.003 0.000 2.170 149 Q HA 0.015 4.356 4.340 0.000 0.000 0.203 149 Q C 1.451 177.456 176.000 0.009 0.000 0.976 149 Q CA 1.060 56.874 55.803 0.019 0.000 0.858 149 Q CB -0.203 28.569 28.738 0.057 0.000 0.907 149 Q HN 0.547 nan 8.270 nan 0.000 0.433 150 L N -0.642 120.577 121.223 -0.006 0.000 2.627 150 L HA 0.219 4.559 4.340 0.000 0.000 0.232 150 L C 0.889 177.733 176.870 -0.042 0.000 1.150 150 L CA 0.156 55.005 54.840 0.014 0.000 0.917 150 L CB -0.289 41.852 42.059 0.136 0.000 1.104 150 L HN 0.223 nan 8.230 nan 0.000 0.445 151 G N 0.446 109.226 108.800 -0.034 0.000 2.225 151 G HA2 -0.103 3.857 3.960 0.000 0.000 0.264 151 G HA3 -0.103 3.857 3.960 0.000 0.000 0.264 151 G C 0.084 174.946 174.900 -0.063 0.000 1.060 151 G CA 0.229 45.298 45.100 -0.051 0.000 0.833 151 G HN 0.627 nan 8.290 nan 0.000 0.498 152 A N -0.691 122.116 122.820 -0.023 0.000 2.507 152 A HA 1.062 5.382 4.320 0.000 0.000 0.284 152 A C -0.334 177.257 177.584 0.013 0.000 1.281 152 A CA 0.161 52.166 52.037 -0.053 0.000 0.744 152 A CB 0.974 19.987 19.000 0.021 0.000 1.332 152 A HN 1.840 nan 8.150 nan 0.000 0.454 153 H N -2.098 116.996 119.070 0.040 0.000 2.908 153 H HA 0.782 5.338 4.556 0.000 0.000 0.350 153 H C -0.905 174.447 175.328 0.040 0.000 1.217 153 H CA -1.032 55.036 56.048 0.033 0.000 1.168 153 H CB 0.283 30.079 29.762 0.056 0.000 1.891 153 H HN 0.522 nan 8.280 nan 0.000 0.566 154 L N 0.927 122.301 121.223 0.252 0.000 2.464 154 L HA 0.073 4.413 4.340 0.000 0.000 0.264 154 L C 0.167 177.284 176.870 0.412 0.000 1.199 154 L CA -0.935 54.042 54.840 0.228 0.000 0.818 154 L CB 0.327 42.486 42.059 0.167 0.000 1.102 154 L HN 0.529 nan 8.230 nan 0.000 0.473 155 L N 3.016 124.432 121.223 0.322 0.000 2.578 155 L HA -0.008 4.332 4.340 0.000 0.000 0.279 155 L C -0.013 177.098 176.870 0.401 0.000 1.227 155 L CA 0.712 55.756 54.840 0.341 0.000 0.900 155 L CB -0.036 42.196 42.059 0.290 0.000 1.144 155 L HN 0.555 nan 8.230 nan 0.000 0.496 156 K N 5.911 126.454 120.400 0.238 0.000 2.376 156 K HA 0.536 4.856 4.320 0.000 0.000 0.257 156 K C -1.307 175.115 176.600 -0.296 0.000 0.939 156 K CA -0.538 55.608 56.287 -0.235 0.000 0.809 156 K CB 0.953 33.298 32.500 -0.257 0.000 1.121 156 K HN 0.688 nan 8.250 nan 0.000 0.425 157 I N 4.892 125.111 120.570 -0.585 0.000 2.306 157 I HA 0.129 4.299 4.170 0.000 0.000 0.288 157 I C -0.489 175.566 176.117 -0.103 0.000 1.036 157 I CA -0.554 60.724 61.300 -0.037 0.000 1.221 157 I CB 1.372 39.612 38.000 0.401 0.000 1.385 157 I HN 0.776 nan 8.210 nan 0.000 0.472 158 D N 4.244 124.628 120.400 -0.026 0.000 2.339 158 D HA 0.038 4.678 4.640 0.000 0.000 0.217 158 D C -0.152 176.183 176.300 0.059 0.000 1.050 158 D CA 0.242 54.226 54.000 -0.026 0.000 0.856 158 D CB 0.113 40.899 40.800 -0.025 0.000 0.922 158 D HN 0.702 nan 8.370 nan 0.000 0.518 159 N N -3.085 115.697 118.700 0.137 0.000 3.465 159 N HA 0.089 4.829 4.740 0.000 0.000 0.244 159 N C -0.214 175.432 175.510 0.227 0.000 1.454 159 N CA -0.641 52.495 53.050 0.143 0.000 0.865 159 N CB 0.437 38.986 38.487 0.103 0.000 1.439 159 N HN -0.298 nan 8.380 nan 0.000 0.480 160 S N -0.693 115.126 115.700 0.199 0.000 2.399 160 S HA -0.090 4.380 4.470 0.000 0.000 0.231 160 S C 1.338 176.110 174.600 0.286 0.000 1.022 160 S CA 1.279 59.638 58.200 0.265 0.000 0.983 160 S CB -0.390 62.925 63.200 0.192 0.000 0.803 160 S HN 0.536 nan 8.310 nan 0.000 0.480 161 K N 1.055 121.591 120.400 0.226 0.000 2.025 161 K HA -0.065 4.255 4.320 0.000 0.000 0.207 161 K C 2.212 178.983 176.600 0.284 0.000 1.049 161 K CA 1.261 57.687 56.287 0.232 0.000 0.933 161 K CB -0.088 32.529 32.500 0.194 0.000 0.714 161 K HN 0.320 nan 8.250 nan 0.000 0.438 162 E N -0.364 120.015 120.200 0.298 0.000 2.110 162 E HA -0.210 4.140 4.350 0.000 0.000 0.193 162 E C 1.756 178.510 176.600 0.256 0.000 0.988 162 E CA 1.122 57.700 56.400 0.298 0.000 0.804 162 E CB -0.131 29.748 29.700 0.299 0.000 0.745 162 E HN 0.352 nan 8.360 nan 0.000 0.458 163 F N 1.357 121.406 119.950 0.164 0.000 2.102 163 F HA -0.165 4.362 4.527 0.000 0.000 0.298 163 F C 2.086 177.923 175.800 0.061 0.000 1.105 163 F CA 1.663 59.750 58.000 0.145 0.000 1.239 163 F CB 0.088 39.225 39.000 0.227 0.000 0.991 163 F HN -0.002 nan 8.300 nan 0.000 0.474 164 E N -0.316 119.854 120.200 -0.049 0.000 2.110 164 E HA -0.235 4.115 4.350 0.000 0.000 0.193 164 E C 1.945 178.411 176.600 -0.224 0.000 0.988 164 E CA 1.502 57.794 56.400 -0.181 0.000 0.804 164 E CB -0.391 29.328 29.700 0.031 0.000 0.745 164 E HN 0.554 nan 8.360 nan 0.000 0.458 165 F N 1.233 121.007 119.950 -0.294 0.000 2.102 165 F HA -0.210 4.317 4.527 0.000 0.000 0.298 165 F C 1.839 177.402 175.800 -0.394 0.000 1.105 165 F CA 1.128 58.868 58.000 -0.432 0.000 1.239 165 F CB -0.102 38.357 39.000 -0.902 0.000 0.991 165 F HN -0.053 nan 8.300 nan 0.000 0.474 166 I N 0.853 121.051 120.570 -0.619 0.000 2.179 166 I HA -0.252 3.918 4.170 0.000 0.000 0.242 166 I C 2.525 178.288 176.117 -0.590 0.000 1.088 166 I CA 1.572 62.521 61.300 -0.585 0.000 1.357 166 I CB -1.449 36.392 38.000 -0.265 0.000 1.051 166 I HN 0.299 nan 8.210 nan 0.000 0.409 167 E N 1.377 121.185 120.200 -0.652 0.000 2.160 167 E HA -0.185 4.166 4.350 0.000 0.000 0.195 167 E C 2.115 178.458 176.600 -0.430 0.000 0.991 167 E CA 1.697 57.723 56.400 -0.624 0.000 0.810 167 E CB 0.168 29.302 29.700 -0.944 0.000 0.742 167 E HN 0.567 nan 8.360 nan 0.000 0.466 168 S N 0.370 115.811 115.700 -0.431 0.000 2.461 168 S HA -0.061 4.409 4.470 0.000 0.000 0.228 168 S C 1.757 176.141 174.600 -0.361 0.000 1.005 168 S CA 0.348 58.347 58.200 -0.334 0.000 0.942 168 S CB -0.001 63.038 63.200 -0.268 0.000 0.776 168 S HN 0.157 nan 8.310 nan 0.000 0.514 169 Q N 1.970 121.445 119.800 -0.542 0.000 2.096 169 Q HA -0.037 4.303 4.340 0.000 0.000 0.197 169 Q C 2.593 178.408 176.000 -0.308 0.000 0.964 169 Q CA 1.985 57.460 55.803 -0.548 0.000 0.838 169 Q CB -1.564 26.461 28.738 -1.189 0.000 0.906 169 Q HN 0.836 nan 8.270 nan 0.000 0.444 170 T N -0.511 113.812 114.554 -0.386 0.000 2.821 170 T HA -0.096 4.254 4.350 0.000 0.000 0.267 170 T C 2.091 176.792 174.700 0.002 0.000 1.046 170 T CA 1.574 63.557 62.100 -0.195 0.000 1.139 170 T CB -0.405 68.371 68.868 -0.153 0.000 0.871 170 T HN 0.314 nan 8.240 nan 0.000 0.454 171 S N 2.038 117.682 115.700 -0.093 0.000 2.481 171 S HA -0.010 4.460 4.470 0.000 0.000 0.231 171 S C 2.039 176.590 174.600 -0.081 0.000 0.996 171 S CA 0.642 58.799 58.200 -0.071 0.000 0.942 171 S CB -0.677 62.460 63.200 -0.105 0.000 0.768 171 S HN 0.722 nan 8.310 nan 0.000 0.520 172 S N 0.498 116.123 115.700 -0.125 0.000 2.605 172 S HA 0.184 4.654 4.470 0.000 0.000 0.217 172 S C 0.336 174.670 174.600 -0.443 0.000 0.958 172 S CA -0.486 57.547 58.200 -0.279 0.000 0.919 172 S CB -0.462 62.516 63.200 -0.370 0.000 0.780 172 S HN 0.698 nan 8.310 nan 0.000 0.507 173 H N 0.762 119.870 119.070 0.063 0.000 2.779 173 H HA 0.352 4.908 4.556 0.000 0.000 0.230 173 H C 0.555 176.015 175.328 0.221 0.000 1.365 173 H CA -0.365 55.807 56.048 0.207 0.000 1.086 173 H CB 0.267 30.290 29.762 0.435 0.000 2.038 173 H HN 0.308 nan 8.280 nan 0.000 0.558 174 R N 0.171 120.771 120.500 0.167 0.000 2.159 174 R HA -0.070 4.270 4.340 0.000 0.000 0.237 174 R C 1.753 178.154 176.300 0.168 0.000 1.131 174 R CA 0.852 57.028 56.100 0.128 0.000 0.982 174 R CB 0.015 30.314 30.300 -0.002 0.000 0.868 174 R HN 0.318 nan 8.270 nan 0.000 0.453 175 I N 0.772 121.409 120.570 0.112 0.000 2.143 175 I HA -0.323 3.847 4.170 0.000 0.000 0.245 175 I C 0.525 176.575 176.117 -0.113 0.000 1.068 175 I CA 1.451 62.772 61.300 0.035 0.000 1.326 175 I CB -0.272 37.750 38.000 0.037 0.000 1.028 175 I HN 0.217 nan 8.210 nan 0.000 0.412 176 N N -0.971 117.582 118.700 -0.245 0.000 2.457 176 N HA 0.630 5.371 4.740 0.000 0.000 0.290 176 N C -0.697 174.247 175.510 -0.942 0.000 1.232 176 N CA -0.404 52.179 53.050 -0.779 0.000 0.852 176 N CB 1.352 39.047 38.487 -1.321 0.000 1.313 176 N HN 0.132 nan 8.380 nan 0.000 0.522 177 A N 0.175 122.123 122.820 -1.454 0.000 2.281 177 A HA 0.760 5.080 4.320 0.000 0.000 0.329 177 A C -1.402 175.374 177.584 -1.347 0.000 1.122 177 A CA -0.290 50.884 52.037 -1.439 0.000 0.850 177 A CB 0.233 17.678 19.000 -2.592 0.000 1.207 177 A HN 0.539 nan 8.150 nan 0.000 0.495 178 F N -0.291 119.340 119.950 -0.531 0.000 2.499 178 F HA 0.380 4.907 4.527 0.000 0.000 0.333 178 F C -0.403 175.383 175.800 -0.024 0.000 1.138 178 F CA -0.298 57.576 58.000 -0.211 0.000 0.945 178 F CB 1.148 40.101 39.000 -0.079 0.000 1.181 178 F HN 0.659 nan 8.300 nan 0.000 0.435 179 W N 5.178 126.653 121.300 0.293 0.000 2.209 179 W HA 0.446 5.106 4.660 0.000 0.000 0.344 179 W C 0.247 176.977 176.519 0.351 0.000 1.285 179 W CA -0.299 57.285 57.345 0.400 0.000 1.267 179 W CB 0.491 30.163 29.460 0.353 0.000 1.167 179 W HN 0.376 nan 8.180 nan 0.000 0.574 180 I N -0.704 120.295 120.570 0.716 0.000 3.174 180 I HA 0.699 4.869 4.170 0.000 0.000 0.313 180 I C 0.708 177.214 176.117 0.649 0.000 1.155 180 I CA -1.479 60.153 61.300 0.553 0.000 0.977 180 I CB 1.715 39.995 38.000 0.466 0.000 1.248 180 I HN 0.465 nan 8.210 nan 0.000 0.453 181 G N 2.431 111.605 108.800 0.624 0.000 3.392 181 G HA2 0.394 4.354 3.960 0.000 0.000 0.247 181 G HA3 0.394 4.354 3.960 0.000 0.000 0.247 181 G C -0.617 174.668 174.900 0.640 0.000 1.161 181 G CA 0.190 45.684 45.100 0.657 0.000 1.739 181 G HN 0.463 nan 8.290 nan 0.000 0.619 182 L N 1.141 122.588 121.223 0.374 0.000 2.410 182 L HA 0.772 5.112 4.340 0.000 0.000 0.270 182 L C -0.279 176.542 176.870 -0.082 0.000 0.983 182 L CA -0.356 54.410 54.840 -0.123 0.000 0.822 182 L CB 2.298 43.915 42.059 -0.737 0.000 1.285 182 L HN 0.173 nan 8.230 nan 0.000 0.409 183 S N 3.943 119.663 115.700 0.032 0.000 2.615 183 S HA 0.857 5.327 4.470 0.000 0.000 0.269 183 S C -1.250 173.516 174.600 0.277 0.000 1.161 183 S CA -1.026 57.188 58.200 0.024 0.000 0.817 183 S CB 1.944 64.865 63.200 -0.466 0.000 1.131 183 S HN 0.938 nan 8.310 nan 0.000 0.467 184 R N 0.107 120.648 120.500 0.069 0.000 2.836 184 R HA 0.593 4.933 4.340 0.000 0.000 0.269 184 R C -0.904 175.331 176.300 -0.108 0.000 1.010 184 R CA -0.911 55.128 56.100 -0.101 0.000 0.930 184 R CB 0.851 30.770 30.300 -0.634 0.000 1.218 184 R HN 0.544 nan 8.270 nan 0.000 0.473 185 N N 0.074 118.729 118.700 -0.074 0.000 2.325 185 N HA -0.007 4.733 4.740 0.000 0.000 0.182 185 N C -0.776 174.689 175.510 -0.075 0.000 1.088 185 N CA 0.398 53.412 53.050 -0.059 0.000 0.879 185 N CB 0.535 38.996 38.487 -0.043 0.000 0.983 185 N HN 0.620 nan 8.380 nan 0.000 0.471 186 Q N -1.697 118.035 119.800 -0.113 0.000 2.284 186 Q HA 0.468 4.809 4.340 0.000 0.000 0.269 186 Q C 0.032 175.949 176.000 -0.138 0.000 1.026 186 Q CA -0.619 55.124 55.803 -0.100 0.000 0.831 186 Q CB 1.339 30.031 28.738 -0.076 0.000 1.322 186 Q HN -0.281 nan 8.270 nan 0.000 0.419 187 S N 1.338 116.978 115.700 -0.101 0.000 2.462 187 S HA -0.180 4.290 4.470 0.000 0.000 0.251 187 S C 0.006 174.528 174.600 -0.130 0.000 1.018 187 S CA 1.675 59.817 58.200 -0.096 0.000 0.988 187 S CB -0.241 62.931 63.200 -0.047 0.000 0.766 187 S HN 0.637 nan 8.310 nan 0.000 0.504 188 E N -0.068 120.044 120.200 -0.147 0.000 2.908 188 E HA 0.465 4.815 4.350 0.000 0.000 0.291 188 E C -0.095 176.394 176.600 -0.186 0.000 1.154 188 E CA -0.189 56.109 56.400 -0.170 0.000 0.784 188 E CB 1.070 30.707 29.700 -0.105 0.000 1.500 188 E HN 0.288 nan 8.360 nan 0.000 0.382 189 G N 1.819 110.448 108.800 -0.284 0.000 2.727 189 G HA2 0.636 4.596 3.960 0.000 0.000 0.289 189 G HA3 0.636 4.596 3.960 0.000 0.000 0.289 189 G C -2.961 171.732 174.900 -0.344 0.000 1.418 189 G CA -1.216 43.750 45.100 -0.223 0.000 0.818 189 G HN -0.017 nan 8.290 nan 0.000 0.486 190 P HA 0.165 nan 4.420 nan 0.000 0.276 190 P C -0.618 176.509 177.300 -0.289 0.000 1.243 190 P CA -0.247 62.715 63.100 -0.231 0.000 0.768 190 P CB 0.512 32.154 31.700 -0.096 0.000 0.856 191 W N 3.502 124.677 121.300 -0.208 0.000 2.257 191 W HA 0.190 4.849 4.660 -0.000 0.000 0.337 191 W C 0.142 176.394 176.519 -0.445 0.000 1.321 191 W CA 0.101 57.284 57.345 -0.269 0.000 1.267 191 W CB -0.101 29.106 29.460 -0.422 0.000 1.187 191 W HN 0.269 nan 8.180 nan 0.000 0.565 192 F N 1.054 121.083 119.950 0.132 0.000 2.588 192 F HA 0.423 4.949 4.527 -0.000 0.000 0.314 192 F C -0.184 175.628 175.800 0.020 0.000 1.069 192 F CA -1.420 56.639 58.000 0.098 0.000 0.931 192 F CB 0.878 39.961 39.000 0.138 0.000 1.260 192 F HN 0.233 nan 8.300 nan 0.000 0.465 193 W N 1.264 122.820 121.300 0.426 0.000 2.086 193 W HA 0.247 4.907 4.660 -0.000 0.000 0.355 193 W C 1.416 178.102 176.519 0.279 0.000 1.313 193 W CA -0.277 57.262 57.345 0.323 0.000 1.358 193 W CB 0.583 30.205 29.460 0.270 0.000 1.166 193 W HN 0.637 nan 8.180 nan 0.000 0.630 194 E N -0.147 120.389 120.200 0.560 0.000 2.209 194 E HA -0.279 4.071 4.350 0.000 0.000 0.196 194 E C 1.208 177.938 176.600 0.217 0.000 0.993 194 E CA 1.953 58.557 56.400 0.339 0.000 0.819 194 E CB -0.537 29.306 29.700 0.239 0.000 0.745 194 E HN 0.472 nan 8.360 nan 0.000 0.477 195 D N -0.558 119.967 120.400 0.208 0.000 2.339 195 D HA 0.090 4.730 4.640 0.000 0.000 0.217 195 D C 1.454 177.860 176.300 0.176 0.000 1.050 195 D CA 0.692 54.761 54.000 0.115 0.000 0.856 195 D CB 0.238 41.054 40.800 0.027 0.000 0.922 195 D HN 0.357 nan 8.370 nan 0.000 0.518 196 G N 0.530 109.495 108.800 0.275 0.000 2.232 196 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 196 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 196 G C 0.389 175.530 174.900 0.402 0.000 0.996 196 G CA 0.273 45.524 45.100 0.252 0.000 0.626 196 G HN 0.749 nan 8.290 nan 0.000 0.509 197 S N 0.811 116.757 115.700 0.410 0.000 2.549 197 S HA 0.673 5.143 4.470 0.000 0.000 0.283 197 S C 0.703 175.650 174.600 0.579 0.000 1.320 197 S CA 0.488 58.946 58.200 0.430 0.000 1.058 197 S CB 1.801 65.189 63.200 0.314 0.000 0.882 197 S HN 1.892 nan 8.310 nan 0.000 0.498 198 A N 2.735 125.807 122.820 0.421 0.000 2.386 198 A HA 0.472 4.793 4.320 0.000 0.000 0.248 198 A C -0.224 177.499 177.584 0.232 0.000 1.082 198 A CA -0.683 51.427 52.037 0.121 0.000 0.789 198 A CB -0.057 18.954 19.000 0.018 0.000 1.025 198 A HN 0.924 nan 8.150 nan 0.000 0.490 199 F N 1.754 121.628 119.950 -0.127 0.000 2.471 199 F HA 0.471 4.998 4.527 0.001 0.000 0.365 199 F C -0.545 175.299 175.800 0.072 0.000 1.095 199 F CA -0.141 57.854 58.000 -0.009 0.000 1.174 199 F CB 0.143 39.038 39.000 -0.174 0.000 1.105 199 F HN 0.478 nan 8.300 nan 0.000 0.535 200 F N 9.263 128.793 119.950 -0.700 0.000 2.458 200 F HA 0.479 5.007 4.527 0.001 0.000 0.336 200 F C -1.941 173.113 175.800 -1.244 0.000 1.114 200 F CA -2.821 54.716 58.000 -0.772 0.000 0.987 200 F CB 1.387 40.182 39.000 -0.341 0.000 1.130 200 F HN 0.294 nan 8.300 nan 0.000 0.458 201 P HA 0.092 nan 4.420 nan 0.000 0.225 201 P C -0.276 176.753 177.300 -0.452 0.000 1.768 201 P CA 0.251 62.762 63.100 -0.982 0.000 0.943 201 P CB -0.001 31.288 31.700 -0.686 0.000 1.936 202 N N 0.728 119.356 118.700 -0.119 0.000 2.084 202 N HA -0.104 4.636 4.740 0.000 0.000 0.190 202 N C 1.419 176.885 175.510 -0.074 0.000 1.030 202 N CA 1.660 54.738 53.050 0.047 0.000 0.849 202 N CB -0.262 38.260 38.487 0.057 0.000 1.012 202 N HN 0.202 nan 8.380 nan 0.000 0.423 203 S N -1.052 114.526 115.700 -0.203 0.000 2.514 203 S HA 0.265 4.735 4.470 0.000 0.000 0.223 203 S C 0.124 174.556 174.600 -0.280 0.000 1.046 203 S CA -0.229 57.863 58.200 -0.179 0.000 0.914 203 S CB 0.500 63.630 63.200 -0.116 0.000 0.807 203 S HN 0.403 nan 8.310 nan 0.000 0.497 204 F N 0.304 120.069 119.950 -0.308 0.000 2.711 204 F HA 0.833 5.361 4.527 0.001 0.000 0.313 204 F C -1.231 174.547 175.800 -0.037 0.000 1.141 204 F CA -1.458 56.389 58.000 -0.255 0.000 0.941 204 F CB 1.007 39.747 39.000 -0.434 0.000 1.349 204 F HN -0.250 nan 8.300 nan 0.000 0.464 205 Q N 1.232 121.123 119.800 0.152 0.000 2.345 205 Q HA 0.663 5.003 4.340 0.000 0.000 0.268 205 Q C -1.461 174.668 176.000 0.215 0.000 1.054 205 Q CA -0.933 54.959 55.803 0.148 0.000 0.835 205 Q CB 2.294 31.058 28.738 0.043 0.000 1.339 205 Q HN 0.738 nan 8.270 nan 0.000 0.447 206 V N 4.301 124.255 119.914 0.066 0.000 2.740 206 V HA 0.333 4.454 4.120 0.000 0.000 0.303 206 V C 0.366 176.443 176.094 -0.028 0.000 1.054 206 V CA 0.061 62.290 62.300 -0.118 0.000 1.106 206 V CB 0.470 32.019 31.823 -0.458 0.000 0.957 206 V HN 0.691 nan 8.190 nan 0.000 0.486 207 R N 2.738 123.212 120.500 -0.043 0.000 2.912 207 R HA 0.456 4.796 4.340 0.000 0.000 0.262 207 R C -0.407 175.985 176.300 0.154 0.000 1.057 207 R CA -0.997 55.129 56.100 0.043 0.000 0.981 207 R CB 1.110 31.389 30.300 -0.034 0.000 1.201 207 R HN 0.798 nan 8.270 nan 0.000 0.484 208 N N -0.373 118.412 118.700 0.143 0.000 2.753 208 N HA -0.163 4.577 4.740 0.000 0.000 0.252 208 N C -0.030 175.492 175.510 0.020 0.000 1.071 208 N CA 0.961 54.044 53.050 0.055 0.000 0.690 208 N CB -1.331 37.152 38.487 -0.007 0.000 0.906 208 N HN 0.808 nan 8.380 nan 0.000 0.552 209 A N -1.251 121.592 122.820 0.038 0.000 2.169 209 A HA 0.266 4.586 4.320 0.000 0.000 0.210 209 A C 0.858 178.454 177.584 0.021 0.000 1.168 209 A CA 0.336 52.402 52.037 0.049 0.000 0.813 209 A CB 0.506 19.547 19.000 0.067 0.000 0.861 209 A HN 0.213 nan 8.150 nan 0.000 0.481 210 V N 0.166 120.081 119.914 0.003 0.000 2.599 210 V HA 0.052 4.172 4.120 0.000 0.000 0.300 210 V C -1.271 174.811 176.094 -0.019 0.000 1.034 210 V CA -0.801 61.494 62.300 -0.007 0.000 1.115 210 V CB 0.032 31.849 31.823 -0.010 0.000 0.934 210 V HN 0.213 nan 8.190 nan 0.000 0.485 211 P HA -0.266 nan 4.420 nan 0.000 0.223 211 P C 1.155 178.437 177.300 -0.030 0.000 1.153 211 P CA 1.673 64.757 63.100 -0.028 0.000 0.853 211 P CB 0.153 31.838 31.700 -0.025 0.000 0.777 212 Q N -1.478 118.305 119.800 -0.029 0.000 2.390 212 Q HA -0.020 4.320 4.340 0.000 0.000 0.216 212 Q C 1.948 177.925 176.000 -0.038 0.000 0.916 212 Q CA 0.961 56.748 55.803 -0.027 0.000 0.911 212 Q CB -0.705 28.021 28.738 -0.019 0.000 1.035 212 Q HN 0.447 nan 8.270 nan 0.000 0.541 213 E N 0.692 120.856 120.200 -0.059 0.000 2.285 213 E HA -0.039 4.311 4.350 0.000 0.000 0.194 213 E C 0.912 177.377 176.600 -0.225 0.000 0.997 213 E CA 1.106 57.444 56.400 -0.103 0.000 0.845 213 E CB -0.039 29.606 29.700 -0.092 0.000 0.782 213 E HN 0.206 nan 8.360 nan 0.000 0.491 214 S N 1.288 116.879 115.700 -0.180 0.000 2.602 214 S HA 0.179 4.649 4.470 0.000 0.000 0.246 214 S C 0.410 174.994 174.600 -0.027 0.000 1.009 214 S CA -0.826 57.242 58.200 -0.219 0.000 1.052 214 S CB -0.445 62.704 63.200 -0.084 0.000 0.778 214 S HN 0.364 nan 8.310 nan 0.000 0.455 215 L N 1.242 122.478 121.223 0.021 0.000 2.326 215 L HA 0.401 4.741 4.340 0.000 0.000 0.278 215 L C 0.545 177.532 176.870 0.195 0.000 1.092 215 L CA -0.501 54.381 54.840 0.071 0.000 0.810 215 L CB 0.575 42.650 42.059 0.026 0.000 1.153 215 L HN 0.397 nan 8.230 nan 0.000 0.439 216 L N 3.218 124.505 121.223 0.106 0.000 4.937 216 L HA -0.244 4.096 4.340 0.000 0.000 0.422 216 L C -0.709 176.152 176.870 -0.015 0.000 1.059 216 L CA 0.505 55.370 54.840 0.041 0.000 1.111 216 L CB -1.609 40.450 42.059 -0.001 0.000 2.033 216 L HN 0.833 nan 8.230 nan 0.000 0.708 217 H N 0.400 119.451 119.070 -0.031 0.000 2.680 217 H HA 0.332 4.888 4.556 0.000 0.000 0.260 217 H C 0.914 176.258 175.328 0.027 0.000 1.328 217 H CA -0.302 55.734 56.048 -0.021 0.000 1.269 217 H CB 0.239 29.994 29.762 -0.013 0.000 1.446 217 H HN 0.146 nan 8.280 nan 0.000 0.527 218 N N 1.135 119.852 118.700 0.028 0.000 2.204 218 N HA 0.091 4.831 4.740 0.000 0.000 0.219 218 N C -0.540 174.941 175.510 -0.047 0.000 1.151 218 N CA 0.136 53.198 53.050 0.020 0.000 0.867 218 N CB 0.830 39.252 38.487 -0.108 0.000 1.043 218 N HN 0.288 nan 8.380 nan 0.000 0.516 219 c N 0.644 119.131 118.600 -0.188 0.000 2.562 219 c HA 0.654 5.224 4.570 0.000 0.000 0.332 219 c C 0.438 174.457 174.090 -0.120 0.000 1.201 219 c CA -0.675 55.380 56.329 -0.458 0.000 1.803 219 c CB 2.277 44.167 42.510 -1.033 0.000 2.328 219 c HN -0.046 nan 8.230 nan 0.000 0.500 220 V N 2.139 122.003 119.914 -0.082 0.000 2.555 220 V HA 0.680 4.800 4.120 0.000 0.000 0.302 220 V C -0.794 175.490 176.094 0.317 0.000 1.038 220 V CA -0.212 62.051 62.300 -0.061 0.000 0.887 220 V CB 1.460 33.062 31.823 -0.367 0.000 0.991 220 V HN 0.978 nan 8.190 nan 0.000 0.434 221 W N 4.985 126.302 121.300 0.029 0.000 2.962 221 W HA 0.849 5.509 4.660 0.000 0.000 0.341 221 W C -1.539 174.962 176.519 -0.029 0.000 1.155 221 W CA -2.416 54.905 57.345 -0.040 0.000 1.165 221 W CB 0.634 29.800 29.460 -0.489 0.000 1.435 221 W HN 0.397 nan 8.180 nan 0.000 0.546 222 I N 2.855 123.602 120.570 0.295 0.000 2.336 222 I HA 0.251 4.421 4.170 0.000 0.000 0.292 222 I C -0.275 175.921 176.117 0.131 0.000 0.991 222 I CA -0.762 60.648 61.300 0.183 0.000 1.227 222 I CB 1.013 39.077 38.000 0.108 0.000 1.366 222 I HN 0.618 nan 8.210 nan 0.000 0.466 223 H N 4.979 124.092 119.070 0.072 0.000 2.609 223 H HA 0.404 4.960 4.556 0.000 0.000 0.344 223 H C 0.745 176.127 175.328 0.090 0.000 1.040 223 H CA 0.160 56.209 56.048 0.000 0.000 1.216 223 H CB 1.524 31.305 29.762 0.032 0.000 1.529 223 H HN 0.834 nan 8.280 nan 0.000 0.519 224 G N 2.967 111.828 108.800 0.101 0.000 2.686 224 G HA2 -0.401 3.559 3.960 0.000 0.000 0.329 224 G HA3 -0.401 3.559 3.960 0.000 0.000 0.329 224 G C 0.604 175.497 174.900 -0.011 0.000 1.187 224 G CA 0.849 45.938 45.100 -0.019 0.000 0.965 224 G HN 0.596 nan 8.290 nan 0.000 0.549 225 S N 1.451 117.140 115.700 -0.018 0.000 2.650 225 S HA 0.486 4.956 4.470 0.000 0.000 0.240 225 S C 0.054 174.668 174.600 0.023 0.000 1.007 225 S CA 0.559 58.752 58.200 -0.011 0.000 0.984 225 S CB 1.043 64.241 63.200 -0.003 0.000 0.910 225 S HN 0.659 nan 8.310 nan 0.000 0.509 226 E N 0.919 121.095 120.200 -0.040 0.000 2.244 226 E HA 0.582 4.932 4.350 0.000 0.000 0.266 226 E C -1.138 175.254 176.600 -0.346 0.000 0.914 226 E CA -0.732 55.532 56.400 -0.227 0.000 0.794 226 E CB 1.863 31.335 29.700 -0.379 0.000 1.210 226 E HN -0.058 nan 8.360 nan 0.000 0.414 227 V N 3.064 122.706 119.914 -0.453 0.000 2.313 227 V HA 0.326 4.446 4.120 0.000 0.000 0.278 227 V C -1.177 174.667 176.094 -0.416 0.000 1.017 227 V CA -0.743 61.332 62.300 -0.375 0.000 0.823 227 V CB -0.430 31.081 31.823 -0.519 0.000 1.010 227 V HN 0.556 nan 8.190 nan 0.000 0.443 228 Y N 3.105 123.433 120.300 0.046 0.000 2.419 228 Y HA 0.418 4.969 4.550 0.001 0.000 0.328 228 Y C 1.070 176.837 175.900 -0.222 0.000 1.162 228 Y CA -1.079 56.992 58.100 -0.049 0.000 1.174 228 Y CB 1.131 39.606 38.460 0.025 0.000 1.228 228 Y HN 0.670 nan 8.280 nan 0.000 0.473 229 N N 1.924 120.605 118.700 -0.030 0.000 2.513 229 N HA 0.306 5.047 4.740 0.000 0.000 0.274 229 N C -0.966 174.499 175.510 -0.075 0.000 1.189 229 N CA -0.623 52.389 53.050 -0.064 0.000 0.975 229 N CB 1.435 40.019 38.487 0.162 0.000 1.157 229 N HN 0.540 nan 8.380 nan 0.000 0.465 230 Q N 0.430 120.155 119.800 -0.124 0.000 2.534 230 Q HA 0.308 4.648 4.340 0.000 0.000 0.290 230 Q C -0.861 174.988 176.000 -0.253 0.000 0.991 230 Q CA -0.791 54.847 55.803 -0.275 0.000 0.783 230 Q CB 2.047 30.216 28.738 -0.948 0.000 1.470 230 Q HN 0.560 nan 8.270 nan 0.000 0.406 231 I N 1.700 121.997 120.570 -0.455 0.000 2.845 231 I HA -0.137 4.033 4.170 0.000 0.000 0.290 231 I C 1.667 177.751 176.117 -0.055 0.000 1.202 231 I CA 0.357 61.482 61.300 -0.292 0.000 1.406 231 I CB -0.908 36.945 38.000 -0.245 0.000 1.383 231 I HN 0.705 nan 8.210 nan 0.000 0.549 232 c N 5.040 123.562 118.600 -0.130 0.000 2.403 232 c HA -0.186 4.384 4.570 0.000 0.000 0.279 232 c C 2.350 176.344 174.090 -0.161 0.000 1.269 232 c CA 0.937 57.080 56.329 -0.310 0.000 1.774 232 c CB -1.242 41.023 42.510 -0.408 0.000 1.993 232 c HN 0.835 nan 8.230 nan 0.000 0.496 233 N N 0.010 118.751 118.700 0.069 0.000 2.512 233 N HA -0.043 4.697 4.740 0.000 0.000 0.183 233 N C 0.449 176.092 175.510 0.222 0.000 1.073 233 N CA 0.478 53.628 53.050 0.167 0.000 0.911 233 N CB -0.050 38.527 38.487 0.149 0.000 0.964 233 N HN 0.481 nan 8.380 nan 0.000 0.447 234 T N -0.760 113.983 114.554 0.314 0.000 2.903 234 T HA 0.023 4.373 4.350 0.000 0.000 0.314 234 T C 0.248 175.283 174.700 0.560 0.000 1.078 234 T CA -0.079 62.254 62.100 0.387 0.000 1.114 234 T CB 1.106 70.185 68.868 0.353 0.000 0.987 234 T HN -0.055 nan 8.240 nan 0.000 0.548 235 S N 0.972 116.891 115.700 0.365 0.000 2.554 235 S HA 0.636 5.106 4.470 0.000 0.000 0.278 235 S C -0.242 174.482 174.600 0.207 0.000 1.242 235 S CA -0.420 57.968 58.200 0.313 0.000 1.051 235 S CB 0.558 63.850 63.200 0.155 0.000 0.986 235 S HN 0.752 nan 8.310 nan 0.000 0.502 236 S N 1.852 117.675 115.700 0.205 0.000 2.643 236 S HA 0.408 4.878 4.470 0.000 0.000 0.266 236 S C -1.512 173.089 174.600 0.001 0.000 1.130 236 S CA -0.738 57.341 58.200 -0.202 0.000 0.817 236 S CB 0.162 63.007 63.200 -0.592 0.000 1.107 236 S HN 0.720 nan 8.310 nan 0.000 0.471 237 Y N 1.348 121.397 120.300 -0.418 0.000 2.230 237 Y HA 0.519 5.069 4.550 0.000 0.000 0.354 237 Y C 1.153 177.011 175.900 -0.070 0.000 1.343 237 Y CA 0.079 57.976 58.100 -0.339 0.000 1.693 237 Y CB 0.754 38.735 38.460 -0.799 0.000 1.553 237 Y HN 0.794 nan 8.280 nan 0.000 0.599 238 S N -0.578 115.298 115.700 0.293 0.000 2.587 238 S HA 0.602 5.072 4.470 0.000 0.000 0.269 238 S C -1.497 173.226 174.600 0.206 0.000 1.154 238 S CA -1.036 57.365 58.200 0.335 0.000 0.824 238 S CB 1.359 64.755 63.200 0.328 0.000 1.118 238 S HN 0.485 nan 8.310 nan 0.000 0.462 239 I N 1.078 121.720 120.570 0.119 0.000 2.436 239 I HA 0.466 4.636 4.170 0.000 0.000 0.289 239 I C -0.534 175.512 176.117 -0.119 0.000 1.010 239 I CA -0.569 60.644 61.300 -0.144 0.000 1.098 239 I CB 1.517 39.396 38.000 -0.202 0.000 1.266 239 I HN 0.717 nan 8.210 nan 0.000 0.434 240 c N 4.154 122.591 118.600 -0.272 0.000 2.349 240 c HA 0.626 5.196 4.570 0.000 0.000 0.361 240 c C 0.145 174.119 174.090 -0.193 0.000 1.189 240 c CA -0.455 55.751 56.329 -0.205 0.000 2.155 240 c CB 1.205 43.567 42.510 -0.246 0.000 2.336 240 c HN 0.781 nan 8.230 nan 0.000 0.540 241 E N 1.136 121.205 120.200 -0.218 0.000 2.304 241 E HA 0.428 4.779 4.350 0.000 0.000 0.277 241 E C -1.513 174.746 176.600 -0.568 0.000 0.898 241 E CA -0.447 55.737 56.400 -0.359 0.000 0.764 241 E CB 1.234 30.772 29.700 -0.269 0.000 1.216 241 E HN 0.690 nan 8.360 nan 0.000 0.419 242 K N 3.431 123.642 120.400 -0.315 0.000 2.463 242 K HA 0.293 4.613 4.320 0.000 0.000 0.255 242 K C -1.255 175.215 176.600 -0.216 0.000 0.942 242 K CA -0.620 55.500 56.287 -0.277 0.000 0.814 242 K CB 1.388 33.720 32.500 -0.279 0.000 1.122 242 K HN 0.421 nan 8.250 nan 0.000 0.425 243 E N 3.552 123.684 120.200 -0.112 0.000 2.283 243 E HA 0.124 4.474 4.350 0.000 0.000 0.278 243 E C 0.618 177.175 176.600 -0.073 0.000 1.027 243 E CA -0.140 56.218 56.400 -0.070 0.000 0.843 243 E CB 1.131 30.839 29.700 0.012 0.000 1.062 243 E HN 0.513 nan 8.360 nan 0.000 0.401 244 L N 1.682 122.863 121.223 -0.071 0.000 2.049 244 L HA 0.149 4.489 4.340 0.000 0.000 0.203 244 L C 1.209 178.055 176.870 -0.042 0.000 1.074 244 L CA 1.516 56.318 54.840 -0.063 0.000 0.749 244 L CB -0.408 41.616 42.059 -0.058 0.000 0.907 244 L HN 0.584 nan 8.230 nan 0.000 0.439 245 K N 0.000 120.382 120.400 -0.030 0.000 2.780 245 K HA 0.000 4.320 4.320 0.000 0.000 0.191 245 K CA 0.000 nan 56.287 nan 0.000 0.838 245 K CB 0.000 nan 32.500 nan 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543