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 2b7j_1_B DATA FIRST_RESID 113 DATA SEQUENCE PSLGGPFHLE DMYGNEFTEK NLLGKFSIIY FGFSNcPDIc PDELDKLGLW DATA SEQUENCE LNTLSSKYGI TLQPLFITCD PARDSPAVLK EYLSDFHPSI LGLTGTFDEV DATA SEQUENCE KNACKKYRVY FSTPPNVKPG QDYLVDHSIF FYLMDPEGQF VDALGRNYDE DATA SEQUENCE KTGVDKIVEH VKSYVPAEQR AKQKEAWYSF L 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 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P C 0.000 177.248 177.300 -0.087 0.000 1.155 113 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 113 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 114 S N -0.081 115.562 115.700 -0.095 0.000 2.694 114 S HA 0.641 5.118 4.470 0.012 0.000 0.278 114 S C -0.062 174.377 174.600 -0.269 0.000 1.152 114 S CA -0.386 57.712 58.200 -0.170 0.000 1.010 114 S CB -0.133 62.970 63.200 -0.161 0.000 1.104 114 S HN 0.283 nan 8.310 nan 0.000 0.547 115 L N 1.097 122.088 121.223 -0.386 0.000 2.826 115 L HA -0.089 4.258 4.340 0.012 0.000 0.520 115 L C 0.384 176.900 176.870 -0.589 0.000 1.002 115 L CA 0.830 55.313 54.840 -0.596 0.000 1.275 115 L CB -2.162 39.330 42.059 -0.945 0.000 1.319 115 L HN 1.327 nan 8.230 nan 0.000 0.648 116 G N 1.719 109.944 108.800 -0.959 0.000 2.619 116 G HA2 0.518 4.486 3.960 0.012 0.000 0.686 116 G HA3 0.518 4.486 3.960 0.012 0.000 0.686 116 G C -0.120 174.590 174.900 -0.317 0.000 1.256 116 G CA -0.193 44.431 45.100 -0.794 0.000 0.826 116 G HN 2.294 nan 8.290 nan 0.000 0.619 117 G N -0.054 108.715 108.800 -0.052 0.000 2.352 117 G HA2 0.717 4.684 3.960 0.012 0.000 0.302 117 G HA3 0.717 4.684 3.960 0.012 0.000 0.302 117 G C -3.242 171.729 174.900 0.119 0.000 1.370 117 G CA 0.248 45.351 45.100 0.006 0.000 0.918 117 G HN 1.142 nan 8.290 nan 0.000 0.610 118 P HA 0.541 nan 4.420 nan 0.000 0.271 118 P C -1.007 176.353 177.300 0.101 0.000 1.216 118 P CA 0.176 63.251 63.100 -0.041 0.000 0.771 118 P CB 0.431 32.104 31.700 -0.044 0.000 0.864 119 F N -0.836 119.178 119.950 0.106 0.000 2.654 119 F HA 0.535 5.069 4.527 0.012 0.000 0.308 119 F C -1.511 174.400 175.800 0.186 0.000 1.108 119 F CA -1.265 56.816 58.000 0.134 0.000 0.957 119 F CB 1.403 40.492 39.000 0.149 0.000 1.309 119 F HN 0.422 nan 8.300 nan 0.000 0.446 120 H N 3.088 122.344 119.070 0.310 0.000 2.727 120 H HA 0.804 5.367 4.556 0.011 0.000 0.330 120 H C -1.654 173.836 175.328 0.270 0.000 0.986 120 H CA -0.677 55.505 56.048 0.224 0.000 1.251 120 H CB 1.216 31.041 29.762 0.105 0.000 1.493 120 H HN 0.776 nan 8.280 nan 0.000 0.515 121 L N 2.828 124.424 121.223 0.622 0.000 2.223 121 L HA 0.459 4.806 4.340 0.012 0.000 0.243 121 L C -0.914 176.163 176.870 0.346 0.000 1.105 121 L CA -1.067 53.975 54.840 0.337 0.000 0.943 121 L CB 2.309 44.513 42.059 0.241 0.000 1.542 121 L HN 0.679 nan 8.230 nan 0.000 0.437 122 E N -0.603 119.719 120.200 0.203 0.000 2.314 122 E HA 0.391 4.748 4.350 0.012 0.000 0.272 122 E C -1.944 174.736 176.600 0.134 0.000 0.884 122 E CA -0.952 55.567 56.400 0.199 0.000 0.753 122 E CB 2.172 31.953 29.700 0.134 0.000 1.213 122 E HN 0.493 nan 8.360 nan 0.000 0.432 123 D N 2.554 123.058 120.400 0.173 0.000 2.377 123 D HA -0.005 4.642 4.640 0.012 0.000 0.245 123 D C 1.292 177.609 176.300 0.029 0.000 1.196 123 D CA -0.698 53.359 54.000 0.094 0.000 0.962 123 D CB 0.614 41.547 40.800 0.221 0.000 1.127 123 D HN 0.723 nan 8.370 nan 0.000 0.471 124 M N -1.237 118.295 119.600 -0.114 0.000 2.763 124 M HA -0.022 4.465 4.480 0.012 0.000 0.244 124 M C -0.189 175.916 176.300 -0.326 0.000 1.065 124 M CA 0.965 56.126 55.300 -0.231 0.000 1.070 124 M CB -0.527 31.875 32.600 -0.331 0.000 1.494 124 M HN 0.306 nan 8.290 nan 0.000 0.546 125 Y N 0.168 120.519 120.300 0.084 0.000 2.430 125 Y HA 0.454 5.011 4.550 0.011 0.000 0.248 125 Y C 1.808 177.754 175.900 0.078 0.000 1.108 125 Y CA 0.166 58.312 58.100 0.078 0.000 1.264 125 Y CB 0.865 39.374 38.460 0.081 0.000 1.172 125 Y HN 0.470 nan 8.280 nan 0.000 0.520 126 G N -0.277 108.645 108.800 0.204 0.000 2.231 126 G HA2 -0.233 3.735 3.960 0.012 0.000 0.206 126 G HA3 -0.233 3.735 3.960 0.012 0.000 0.206 126 G C -0.012 174.988 174.900 0.167 0.000 0.996 126 G CA -0.391 44.804 45.100 0.157 0.000 0.645 126 G HN 0.210 nan 8.290 nan 0.000 0.498 127 N N 1.806 120.630 118.700 0.206 0.000 2.503 127 N HA 0.398 5.145 4.740 0.012 0.000 0.267 127 N C 0.556 176.203 175.510 0.229 0.000 1.214 127 N CA 0.379 53.545 53.050 0.194 0.000 0.959 127 N CB 0.753 39.359 38.487 0.199 0.000 1.142 127 N HN 0.845 nan 8.380 nan 0.000 0.455 128 E N 0.005 120.329 120.200 0.207 0.000 2.404 128 E HA 0.261 4.618 4.350 0.012 0.000 0.261 128 E C -1.166 175.598 176.600 0.274 0.000 1.074 128 E CA -0.151 56.406 56.400 0.262 0.000 0.917 128 E CB 0.554 30.363 29.700 0.180 0.000 0.965 128 E HN 0.393 nan 8.360 nan 0.000 0.433 129 F N 1.859 121.908 119.950 0.165 0.000 2.630 129 F HA 0.342 4.876 4.527 0.011 0.000 0.325 129 F C -1.136 174.749 175.800 0.141 0.000 1.184 129 F CA -0.188 57.897 58.000 0.142 0.000 1.011 129 F CB 1.825 40.938 39.000 0.187 0.000 1.268 129 F HN 0.775 nan 8.300 nan 0.000 0.480 130 T N 1.196 115.699 114.554 -0.084 0.000 2.831 130 T HA 0.299 4.656 4.350 0.012 0.000 0.287 130 T C 0.680 175.055 174.700 -0.541 0.000 1.070 130 T CA -0.265 61.657 62.100 -0.295 0.000 1.010 130 T CB 1.482 70.120 68.868 -0.384 0.000 1.264 130 T HN 0.570 nan 8.240 nan 0.000 0.532 131 E N 0.678 120.295 120.200 -0.971 0.000 2.333 131 E HA -0.159 4.198 4.350 0.012 0.000 0.198 131 E C 1.261 177.706 176.600 -0.259 0.000 1.007 131 E CA 1.084 57.153 56.400 -0.553 0.000 0.845 131 E CB -0.352 29.072 29.700 -0.460 0.000 0.766 131 E HN 0.746 nan 8.360 nan 0.000 0.507 132 K N 0.331 120.548 120.400 -0.305 0.000 2.288 132 K HA -0.023 4.304 4.320 0.012 0.000 0.201 132 K C 1.181 177.635 176.600 -0.244 0.000 1.048 132 K CA 1.098 57.249 56.287 -0.227 0.000 0.956 132 K CB -0.059 32.311 32.500 -0.217 0.000 0.746 132 K HN 0.109 nan 8.250 nan 0.000 0.461 133 N N 0.615 119.083 118.700 -0.387 0.000 2.467 133 N HA 0.014 4.761 4.740 0.012 0.000 0.184 133 N C 1.158 176.546 175.510 -0.204 0.000 1.106 133 N CA 0.412 53.176 53.050 -0.476 0.000 0.892 133 N CB 0.139 37.871 38.487 -1.259 0.000 0.969 133 N HN 0.084 nan 8.380 nan 0.000 0.454 134 L N 0.042 121.229 121.223 -0.060 0.000 2.418 134 L HA 0.124 4.471 4.340 0.012 0.000 0.218 134 L C 0.256 177.121 176.870 -0.007 0.000 1.125 134 L CA 0.103 54.985 54.840 0.071 0.000 0.835 134 L CB -0.188 41.963 42.059 0.152 0.000 0.953 134 L HN 0.137 nan 8.230 nan 0.000 0.454 135 L N 0.437 121.627 121.223 -0.054 0.000 2.453 135 L HA 0.142 4.489 4.340 0.012 0.000 0.272 135 L C 1.310 178.145 176.870 -0.058 0.000 1.182 135 L CA 0.576 55.378 54.840 -0.063 0.000 0.858 135 L CB 0.161 42.179 42.059 -0.069 0.000 1.120 135 L HN 0.333 nan 8.230 nan 0.000 0.474 136 G N 1.959 110.718 108.800 -0.067 0.000 2.147 136 G HA2 -0.247 3.720 3.960 0.012 0.000 0.244 136 G HA3 -0.247 3.720 3.960 0.012 0.000 0.244 136 G C -0.057 174.812 174.900 -0.053 0.000 1.005 136 G CA 0.503 45.572 45.100 -0.051 0.000 0.713 136 G HN 0.801 nan 8.290 nan 0.000 0.515 137 K N -1.976 118.363 120.400 -0.103 0.000 2.642 137 K HA 0.576 4.903 4.320 0.012 0.000 0.290 137 K C -1.424 175.086 176.600 -0.150 0.000 1.006 137 K CA -1.321 54.925 56.287 -0.069 0.000 0.869 137 K CB 0.680 33.197 32.500 0.029 0.000 1.499 137 K HN 0.039 nan 8.250 nan 0.000 0.403 138 F N 1.795 121.729 119.950 -0.027 0.000 2.421 138 F HA 0.309 4.843 4.527 0.012 0.000 0.358 138 F C -0.114 175.693 175.800 0.012 0.000 1.115 138 F CA 0.315 58.286 58.000 -0.047 0.000 1.160 138 F CB 1.543 40.497 39.000 -0.076 0.000 1.123 138 F HN 0.453 nan 8.300 nan 0.000 0.508 139 S N 5.389 121.221 115.700 0.220 0.000 2.537 139 S HA 0.633 5.110 4.470 0.012 0.000 0.301 139 S C -0.723 174.015 174.600 0.230 0.000 1.092 139 S CA -0.736 57.590 58.200 0.209 0.000 1.048 139 S CB 1.988 65.314 63.200 0.210 0.000 1.053 139 S HN 0.574 nan 8.310 nan 0.000 0.501 140 I N 3.210 123.909 120.570 0.215 0.000 2.447 140 I HA 0.529 4.706 4.170 0.012 0.000 0.287 140 I C -1.594 174.702 176.117 0.298 0.000 1.023 140 I CA -0.987 60.474 61.300 0.267 0.000 1.083 140 I CB 0.581 38.709 38.000 0.213 0.000 1.245 140 I HN 0.612 nan 8.210 nan 0.000 0.434 141 I N 7.365 128.143 120.570 0.347 0.000 2.562 141 I HA 0.388 4.565 4.170 0.012 0.000 0.301 141 I C -1.441 174.884 176.117 0.346 0.000 1.003 141 I CA -0.861 60.550 61.300 0.185 0.000 1.127 141 I CB 2.039 39.972 38.000 -0.111 0.000 1.304 141 I HN 0.509 nan 8.210 nan 0.000 0.446 142 Y N 5.134 125.408 120.300 -0.043 0.000 2.396 142 Y HA 0.482 5.040 4.550 0.012 0.000 0.332 142 Y C -1.562 174.144 175.900 -0.322 0.000 1.034 142 Y CA -0.804 57.264 58.100 -0.054 0.000 1.057 142 Y CB 1.477 39.898 38.460 -0.065 0.000 1.220 142 Y HN 0.327 nan 8.280 nan 0.000 0.440 143 F N 5.468 124.969 119.950 -0.749 0.000 2.390 143 F HA 0.660 5.194 4.527 0.011 0.000 0.361 143 F C 0.754 176.166 175.800 -0.646 0.000 1.124 143 F CA 0.283 57.896 58.000 -0.645 0.000 1.149 143 F CB 1.037 39.785 39.000 -0.420 0.000 1.160 143 F HN 0.651 nan 8.300 nan 0.000 0.501 144 G N 2.669 111.191 108.800 -0.465 0.000 2.976 144 G HA2 0.742 4.709 3.960 0.012 0.000 0.276 144 G HA3 0.742 4.709 3.960 0.012 0.000 0.276 144 G C -1.690 173.232 174.900 0.036 0.000 1.207 144 G CA -0.752 44.298 45.100 -0.083 0.000 0.803 144 G HN 0.506 nan 8.290 nan 0.000 0.572 145 F N -1.719 118.242 119.950 0.017 0.000 2.708 145 F HA 0.533 5.067 4.527 0.012 0.000 0.309 145 F C 0.986 176.667 175.800 -0.198 0.000 1.120 145 F CA -0.188 57.794 58.000 -0.030 0.000 0.978 145 F CB 1.205 40.097 39.000 -0.180 0.000 1.283 145 F HN 0.683 nan 8.300 nan 0.000 0.439 146 S N 0.975 116.450 115.700 -0.375 0.000 2.402 146 S HA -0.237 4.240 4.470 0.012 0.000 0.233 146 S C 0.669 174.858 174.600 -0.686 0.000 1.030 146 S CA 2.009 59.538 58.200 -1.119 0.000 1.003 146 S CB -0.799 61.973 63.200 -0.712 0.000 0.813 146 S HN 0.798 nan 8.310 nan 0.000 0.477 147 N N 0.361 118.873 118.700 -0.313 0.000 2.313 147 N HA 0.208 4.955 4.740 0.012 0.000 0.207 147 N C -0.237 175.040 175.510 -0.388 0.000 1.141 147 N CA 0.128 53.055 53.050 -0.205 0.000 0.830 147 N CB 0.286 38.745 38.487 -0.047 0.000 1.008 147 N HN 0.518 nan 8.380 nan 0.000 0.481 148 c N 2.937 120.872 118.600 -1.108 0.000 2.573 148 c HA 0.184 4.761 4.570 0.012 0.000 0.369 148 c C -0.638 173.171 174.090 -0.468 0.000 1.205 148 c CA -1.906 53.620 56.329 -1.338 0.000 1.535 148 c CB -0.482 40.856 42.510 -1.953 0.000 2.159 148 c HN 0.399 nan 8.230 nan 0.000 0.558 149 P HA -0.281 nan 4.420 nan 0.000 0.223 149 P C 0.488 177.753 177.300 -0.057 0.000 0.913 149 P CA 3.347 66.394 63.100 -0.089 0.000 1.058 149 P CB 0.102 31.783 31.700 -0.031 0.000 0.714 150 D N -3.994 116.380 120.400 -0.042 0.000 2.116 150 D HA 0.043 4.690 4.640 0.012 0.000 0.347 150 D C 1.824 178.129 176.300 0.008 0.000 1.045 150 D CA -0.338 53.658 54.000 -0.007 0.000 0.885 150 D CB -1.248 39.554 40.800 0.004 0.000 1.654 150 D HN 0.231 nan 8.370 nan 0.000 0.533 151 I N 0.792 121.375 120.570 0.022 0.000 2.394 151 I HA -0.192 3.985 4.170 0.012 0.000 0.251 151 I C 1.140 177.290 176.117 0.055 0.000 1.136 151 I CA 1.061 62.394 61.300 0.054 0.000 1.425 151 I CB 0.102 38.166 38.000 0.107 0.000 1.079 151 I HN 0.213 nan 8.210 nan 0.000 0.425 152 c N 1.295 119.917 118.600 0.037 0.000 2.462 152 c HA -0.032 4.546 4.570 0.012 0.000 0.278 152 c C 0.183 174.232 174.090 -0.068 0.000 1.253 152 c CA 0.694 57.039 56.329 0.026 0.000 1.713 152 c CB -2.094 40.406 42.510 -0.017 0.000 2.049 152 c HN 0.387 nan 8.230 nan 0.000 0.477 153 P HA -0.098 nan 4.420 nan 0.000 0.215 153 P C 0.770 178.117 177.300 0.079 0.000 1.153 153 P CA 1.618 64.793 63.100 0.125 0.000 0.853 153 P CB -0.157 31.655 31.700 0.187 0.000 0.788 154 D N -0.725 119.686 120.400 0.018 0.000 2.087 154 D HA -0.164 4.483 4.640 0.012 0.000 0.192 154 D C 1.949 178.206 176.300 -0.073 0.000 0.993 154 D CA 1.098 55.090 54.000 -0.013 0.000 0.828 154 D CB -0.752 40.042 40.800 -0.010 0.000 0.968 154 D HN 0.147 nan 8.370 nan 0.000 0.448 155 E N 0.417 120.555 120.200 -0.104 0.000 2.097 155 E HA -0.157 4.200 4.350 0.012 0.000 0.196 155 E C 2.488 178.983 176.600 -0.174 0.000 1.000 155 E CA 0.426 56.742 56.400 -0.139 0.000 0.804 155 E CB -0.435 29.088 29.700 -0.294 0.000 0.740 155 E HN 0.368 nan 8.360 nan 0.000 0.454 156 L N 1.078 122.131 121.223 -0.283 0.000 2.141 156 L HA -0.180 4.167 4.340 0.012 0.000 0.209 156 L C 2.006 178.795 176.870 -0.134 0.000 1.094 156 L CA 0.972 55.607 54.840 -0.341 0.000 0.763 156 L CB -0.271 41.225 42.059 -0.938 0.000 0.908 156 L HN 0.006 nan 8.230 nan 0.000 0.437 157 D N -0.050 120.336 120.400 -0.022 0.000 2.144 157 D HA -0.201 4.446 4.640 0.012 0.000 0.200 157 D C 2.066 178.272 176.300 -0.157 0.000 0.978 157 D CA 1.098 55.102 54.000 0.006 0.000 0.833 157 D CB 0.067 40.876 40.800 0.016 0.000 0.961 157 D HN 0.246 nan 8.370 nan 0.000 0.470 158 K N 0.434 120.657 120.400 -0.296 0.000 2.025 158 K HA -0.127 4.200 4.320 0.012 0.000 0.207 158 K C 2.140 178.194 176.600 -0.909 0.000 1.049 158 K CA 0.512 56.453 56.287 -0.577 0.000 0.933 158 K CB -0.177 31.925 32.500 -0.662 0.000 0.714 158 K HN -0.030 nan 8.250 nan 0.000 0.438 159 L N 1.047 121.781 121.223 -0.816 0.000 2.079 159 L HA -0.082 4.265 4.340 0.012 0.000 0.210 159 L C 2.010 178.704 176.870 -0.293 0.000 1.081 159 L CA 2.306 56.738 54.840 -0.680 0.000 0.752 159 L CB -1.032 40.766 42.059 -0.434 0.000 0.896 159 L HN 0.311 nan 8.230 nan 0.000 0.433 160 G N -0.233 108.462 108.800 -0.175 0.000 2.480 160 G HA2 -0.268 3.699 3.960 0.012 0.000 0.216 160 G HA3 -0.268 3.699 3.960 0.012 0.000 0.216 160 G C 1.573 176.499 174.900 0.043 0.000 1.200 160 G CA 1.179 46.293 45.100 0.023 0.000 0.782 160 G HN 0.452 nan 8.290 nan 0.000 0.554 161 L N -1.022 120.178 121.223 -0.037 0.000 2.013 161 L HA -0.149 4.198 4.340 0.012 0.000 0.212 161 L C 2.929 179.887 176.870 0.147 0.000 1.073 161 L CA 1.326 56.186 54.840 0.033 0.000 0.753 161 L CB -0.610 41.440 42.059 -0.014 0.000 0.890 161 L HN 0.261 nan 8.230 nan 0.000 0.432 162 W N 0.569 121.828 121.300 -0.069 0.000 2.317 162 W HA -0.202 4.465 4.660 0.012 0.000 0.318 162 W C 2.501 178.967 176.519 -0.087 0.000 1.227 162 W CA 0.904 58.188 57.345 -0.100 0.000 1.269 162 W CB -1.262 28.082 29.460 -0.194 0.000 1.155 162 W HN 0.121 nan 8.180 nan 0.000 0.484 163 L N -0.009 121.288 121.223 0.123 0.000 1.989 163 L HA -0.273 4.074 4.340 0.012 0.000 0.211 163 L C 2.078 178.993 176.870 0.076 0.000 1.071 163 L CA 1.936 56.772 54.840 -0.005 0.000 0.749 163 L CB -1.236 40.641 42.059 -0.304 0.000 0.890 163 L HN 0.063 nan 8.230 nan 0.000 0.431 164 N N -1.233 117.551 118.700 0.140 0.000 2.223 164 N HA -0.160 4.587 4.740 0.012 0.000 0.185 164 N C 1.628 177.211 175.510 0.122 0.000 1.016 164 N CA 1.563 54.706 53.050 0.155 0.000 0.863 164 N CB -0.046 38.533 38.487 0.152 0.000 0.983 164 N HN 0.347 nan 8.380 nan 0.000 0.429 165 T N 1.620 116.255 114.554 0.135 0.000 2.770 165 T HA -0.021 4.336 4.350 0.012 0.000 0.263 165 T C 1.891 176.709 174.700 0.196 0.000 1.039 165 T CA 0.419 62.607 62.100 0.148 0.000 1.142 165 T CB -0.085 68.887 68.868 0.173 0.000 0.868 165 T HN 0.060 nan 8.240 nan 0.000 0.435 166 L N 2.063 123.384 121.223 0.164 0.000 1.990 166 L HA -0.111 4.236 4.340 0.012 0.000 0.213 166 L C 2.865 179.846 176.870 0.186 0.000 1.072 166 L CA 2.313 57.253 54.840 0.167 0.000 0.755 166 L CB -1.681 40.390 42.059 0.020 0.000 0.889 166 L HN 0.428 nan 8.230 nan 0.000 0.432 167 S N -1.407 114.365 115.700 0.119 0.000 2.414 167 S HA -0.092 4.385 4.470 0.012 0.000 0.227 167 S C 1.924 176.570 174.600 0.076 0.000 1.022 167 S CA 0.895 59.154 58.200 0.098 0.000 0.958 167 S CB -0.426 62.828 63.200 0.090 0.000 0.797 167 S HN 0.518 nan 8.310 nan 0.000 0.493 168 S N 0.673 116.414 115.700 0.067 0.000 2.558 168 S HA 0.276 4.753 4.470 0.012 0.000 0.217 168 S C 1.446 176.028 174.600 -0.031 0.000 0.975 168 S CA -0.114 58.101 58.200 0.025 0.000 0.912 168 S CB -0.081 63.136 63.200 0.028 0.000 0.776 168 S HN 0.557 nan 8.310 nan 0.000 0.526 169 K N -0.529 119.834 120.400 -0.062 0.000 2.353 169 K HA 0.266 4.593 4.320 0.012 0.000 0.206 169 K C 0.659 177.027 176.600 -0.387 0.000 1.191 169 K CA 0.440 56.546 56.287 -0.301 0.000 0.897 169 K CB 0.088 32.254 32.500 -0.557 0.000 1.283 169 K HN 0.390 nan 8.250 nan 0.000 0.477 170 Y N 0.120 120.413 120.300 -0.011 0.000 2.449 170 Y HA 0.273 4.830 4.550 0.012 0.000 0.254 170 Y C 1.115 177.012 175.900 -0.006 0.000 1.140 170 Y CA 0.122 58.213 58.100 -0.016 0.000 1.272 170 Y CB 0.813 39.251 38.460 -0.036 0.000 1.114 170 Y HN 0.263 nan 8.280 nan 0.000 0.525 171 G N 1.366 110.244 108.800 0.131 0.000 2.160 171 G HA2 -0.306 3.661 3.960 0.012 0.000 0.251 171 G HA3 -0.306 3.661 3.960 0.012 0.000 0.251 171 G C -0.047 174.910 174.900 0.096 0.000 1.008 171 G CA 0.068 45.223 45.100 0.091 0.000 0.724 171 G HN 0.366 nan 8.290 nan 0.000 0.514 172 I N 1.339 121.972 120.570 0.105 0.000 2.325 172 I HA 0.312 4.489 4.170 0.012 0.000 0.291 172 I C 0.188 176.336 176.117 0.051 0.000 1.019 172 I CA -0.110 61.223 61.300 0.055 0.000 1.302 172 I CB 1.477 39.464 38.000 -0.023 0.000 1.401 172 I HN 0.005 nan 8.210 nan 0.000 0.485 173 T N 7.631 122.223 114.554 0.064 0.000 2.893 173 T HA 0.472 4.829 4.350 0.012 0.000 0.324 173 T C 0.085 174.833 174.700 0.081 0.000 1.082 173 T CA -0.459 61.682 62.100 0.068 0.000 0.983 173 T CB 0.384 69.299 68.868 0.079 0.000 1.005 173 T HN 0.271 nan 8.240 nan 0.000 0.475 174 L N 2.352 123.609 121.223 0.058 0.000 2.439 174 L HA 0.471 4.818 4.340 0.012 0.000 0.259 174 L C 0.804 177.731 176.870 0.094 0.000 1.129 174 L CA -0.826 54.066 54.840 0.086 0.000 0.803 174 L CB 0.717 42.803 42.059 0.044 0.000 1.161 174 L HN 0.481 nan 8.230 nan 0.000 0.462 175 Q N 3.519 123.396 119.800 0.129 0.000 2.466 175 Q HA 0.312 4.659 4.340 0.012 0.000 0.242 175 Q C -2.458 173.623 176.000 0.135 0.000 1.046 175 Q CA -1.831 54.055 55.803 0.138 0.000 0.841 175 Q CB 1.292 30.133 28.738 0.172 0.000 1.193 175 Q HN 0.246 nan 8.270 nan 0.000 0.508 176 P HA 0.201 nan 4.420 nan 0.000 0.286 176 P C -0.983 176.379 177.300 0.103 0.000 1.269 176 P CA -0.104 63.062 63.100 0.109 0.000 0.787 176 P CB 1.144 32.879 31.700 0.058 0.000 0.920 177 L N 3.799 125.080 121.223 0.097 0.000 2.386 177 L HA 0.517 4.864 4.340 0.012 0.000 0.271 177 L C -0.424 176.470 176.870 0.040 0.000 0.993 177 L CA -0.907 53.931 54.840 -0.003 0.000 0.819 177 L CB 2.097 44.069 42.059 -0.144 0.000 1.294 177 L HN 0.300 nan 8.230 nan 0.000 0.414 178 F N 4.628 124.492 119.950 -0.144 0.000 2.430 178 F HA 0.531 5.065 4.527 0.013 0.000 0.362 178 F C -0.447 175.221 175.800 -0.221 0.000 1.103 178 F CA -0.456 57.478 58.000 -0.110 0.000 1.045 178 F CB 0.672 39.660 39.000 -0.020 0.000 1.276 178 F HN 0.209 nan 8.300 nan 0.000 0.444 179 I N 5.093 125.191 120.570 -0.787 0.000 2.312 179 I HA 0.124 4.301 4.170 0.012 0.000 0.291 179 I C 0.682 176.346 176.117 -0.756 0.000 1.031 179 I CA -0.411 60.435 61.300 -0.757 0.000 1.293 179 I CB 1.405 38.783 38.000 -1.036 0.000 1.403 179 I HN 0.496 nan 8.210 nan 0.000 0.484 180 T N 4.771 119.049 114.554 -0.460 0.000 2.919 180 T HA 0.087 4.444 4.350 0.012 0.000 0.302 180 T C 0.674 175.317 174.700 -0.096 0.000 1.031 180 T CA -0.293 61.643 62.100 -0.273 0.000 1.127 180 T CB 0.470 69.325 68.868 -0.021 0.000 0.952 180 T HN 0.778 nan 8.240 nan 0.000 0.540 181 C N 3.639 122.921 119.300 -0.030 0.000 2.974 181 C HA 0.358 4.825 4.460 0.012 0.000 0.282 181 C C 0.799 175.716 174.990 -0.122 0.000 1.292 181 C CA -0.411 58.626 59.018 0.032 0.000 1.710 181 C CB -1.100 26.657 27.740 0.028 0.000 2.036 181 C HN 0.922 nan 8.230 nan 0.000 0.629 182 D N 0.702 121.038 120.400 -0.106 0.000 2.739 182 D HA 0.182 4.829 4.640 0.012 0.000 0.335 182 D C -1.240 175.065 176.300 0.009 0.000 1.216 182 D CA -1.493 52.418 54.000 -0.148 0.000 0.808 182 D CB 0.589 41.238 40.800 -0.252 0.000 1.121 182 D HN 0.122 nan 8.370 nan 0.000 0.499 183 P HA -0.153 nan 4.420 nan 0.000 0.221 183 P C 1.276 178.734 177.300 0.264 0.000 1.145 183 P CA 0.674 63.866 63.100 0.153 0.000 0.795 183 P CB 0.337 32.151 31.700 0.190 0.000 0.775 184 A N 0.698 123.729 122.820 0.351 0.000 1.908 184 A HA -0.177 4.151 4.320 0.012 0.000 0.218 184 A C 2.398 180.117 177.584 0.226 0.000 1.181 184 A CA 1.573 53.847 52.037 0.395 0.000 0.627 184 A CB -0.916 18.354 19.000 0.451 0.000 0.818 184 A HN 0.141 nan 8.150 nan 0.000 0.445 185 R N -1.001 119.605 120.500 0.177 0.000 2.195 185 R HA 0.051 4.398 4.340 0.012 0.000 0.197 185 R C -0.431 175.918 176.300 0.081 0.000 0.990 185 R CA 0.369 56.538 56.100 0.115 0.000 1.048 185 R CB 0.142 30.484 30.300 0.071 0.000 0.997 185 R HN 0.287 nan 8.270 nan 0.000 0.502 186 D N 2.146 122.596 120.400 0.083 0.000 2.551 186 D HA 0.020 4.667 4.640 0.012 0.000 0.223 186 D C -0.003 176.345 176.300 0.081 0.000 1.144 186 D CA 0.213 54.259 54.000 0.077 0.000 1.025 186 D CB 0.512 41.368 40.800 0.094 0.000 1.085 186 D HN 0.131 nan 8.370 nan 0.000 0.506 187 S N 0.772 116.515 115.700 0.071 0.000 2.645 187 S HA 0.314 4.791 4.470 0.012 0.000 0.266 187 S C -1.562 173.067 174.600 0.049 0.000 1.258 187 S CA -1.075 57.163 58.200 0.063 0.000 0.990 187 S CB 1.558 64.792 63.200 0.057 0.000 0.967 187 S HN -0.070 nan 8.310 nan 0.000 0.556 188 P HA -0.106 nan 4.420 nan 0.000 0.216 188 P C 1.586 178.888 177.300 0.003 0.000 1.153 188 P CA 2.146 65.253 63.100 0.012 0.000 0.858 188 P CB -0.279 31.433 31.700 0.019 0.000 0.789 189 A N -0.952 121.883 122.820 0.024 0.000 1.933 189 A HA -0.146 4.181 4.320 0.012 0.000 0.218 189 A C 2.327 179.932 177.584 0.035 0.000 1.175 189 A CA 1.649 53.703 52.037 0.028 0.000 0.628 189 A CB -1.630 17.392 19.000 0.037 0.000 0.814 189 A HN 0.028 nan 8.150 nan 0.000 0.444 190 V N 0.065 120.005 119.914 0.043 0.000 2.270 190 V HA -0.245 3.882 4.120 0.012 0.000 0.245 190 V C 2.551 178.693 176.094 0.081 0.000 1.043 190 V CA 1.931 64.264 62.300 0.055 0.000 1.014 190 V CB -0.731 31.120 31.823 0.046 0.000 0.645 190 V HN 0.582 nan 8.190 nan 0.000 0.447 191 L N -0.446 120.824 121.223 0.078 0.000 2.079 191 L HA -0.243 4.104 4.340 0.012 0.000 0.210 191 L C 2.585 179.494 176.870 0.065 0.000 1.081 191 L CA 1.737 56.643 54.840 0.110 0.000 0.752 191 L CB -0.561 41.555 42.059 0.095 0.000 0.896 191 L HN 0.318 nan 8.230 nan 0.000 0.433 192 K N 0.189 120.594 120.400 0.007 0.000 2.002 192 K HA -0.223 4.104 4.320 0.012 0.000 0.209 192 K C 2.002 178.617 176.600 0.026 0.000 1.048 192 K CA 1.696 57.969 56.287 -0.024 0.000 0.930 192 K CB 0.079 32.560 32.500 -0.032 0.000 0.714 192 K HN 0.151 nan 8.250 nan 0.000 0.438 193 E N -0.745 119.487 120.200 0.052 0.000 2.204 193 E HA -0.174 4.183 4.350 0.012 0.000 0.194 193 E C 1.551 178.210 176.600 0.097 0.000 0.989 193 E CA 0.853 57.289 56.400 0.059 0.000 0.824 193 E CB -0.144 29.591 29.700 0.058 0.000 0.756 193 E HN 0.336 nan 8.360 nan 0.000 0.477 194 Y N 0.652 120.948 120.300 -0.006 0.000 2.153 194 Y HA -0.071 4.486 4.550 0.011 0.000 0.289 194 Y C 1.538 177.495 175.900 0.096 0.000 1.127 194 Y CA 1.351 59.462 58.100 0.018 0.000 1.131 194 Y CB -0.215 38.229 38.460 -0.026 0.000 0.995 194 Y HN -0.041 nan 8.280 nan 0.000 0.505 195 L N 0.524 121.718 121.223 -0.049 0.000 2.549 195 L HA -0.104 4.243 4.340 0.012 0.000 0.229 195 L C 2.260 179.125 176.870 -0.007 0.000 1.158 195 L CA 1.133 55.941 54.840 -0.053 0.000 0.842 195 L CB -0.781 41.230 42.059 -0.080 0.000 0.952 195 L HN 0.352 nan 8.230 nan 0.000 0.452 196 S N -2.130 113.541 115.700 -0.049 0.000 2.603 196 S HA -0.084 4.394 4.470 0.012 0.000 0.229 196 S C 1.072 175.570 174.600 -0.171 0.000 0.972 196 S CA 0.463 58.621 58.200 -0.071 0.000 0.935 196 S CB -0.168 63.005 63.200 -0.044 0.000 0.769 196 S HN 0.386 nan 8.310 nan 0.000 0.536 197 D N -0.079 120.126 120.400 -0.325 0.000 2.395 197 D HA 0.355 5.002 4.640 0.012 0.000 0.213 197 D C -0.483 175.234 176.300 -0.971 0.000 1.110 197 D CA 0.135 53.752 54.000 -0.637 0.000 0.835 197 D CB 0.307 40.607 40.800 -0.833 0.000 0.965 197 D HN 0.390 nan 8.370 nan 0.000 0.505 198 F N -0.626 119.186 119.950 -0.230 0.000 2.764 198 F HA 0.219 4.753 4.527 0.012 0.000 0.347 198 F C 0.771 176.511 175.800 -0.101 0.000 1.151 198 F CA -1.224 56.664 58.000 -0.187 0.000 1.021 198 F CB 0.460 39.303 39.000 -0.261 0.000 1.438 198 F HN -0.180 nan 8.300 nan 0.000 0.516 199 H N 4.437 123.563 119.070 0.093 0.000 3.167 199 H HA -0.008 4.555 4.556 0.012 0.000 0.306 199 H C -1.632 173.717 175.328 0.036 0.000 0.965 199 H CA -0.629 55.441 56.048 0.037 0.000 1.408 199 H CB 1.041 30.821 29.762 0.030 0.000 1.406 199 H HN 0.208 nan 8.280 nan 0.000 0.576 200 P HA -0.091 nan 4.420 nan 0.000 0.226 200 P C 1.005 178.424 177.300 0.199 0.000 1.146 200 P CA 0.739 63.867 63.100 0.048 0.000 0.773 200 P CB 0.399 32.063 31.700 -0.059 0.000 0.772 201 S N -0.492 115.479 115.700 0.451 0.000 2.528 201 S HA 0.116 4.593 4.470 0.012 0.000 0.219 201 S C 1.123 175.839 174.600 0.193 0.000 0.985 201 S CA -0.130 58.250 58.200 0.300 0.000 0.914 201 S CB -0.431 62.930 63.200 0.268 0.000 0.776 201 S HN 0.151 nan 8.310 nan 0.000 0.526 202 I N 2.674 123.355 120.570 0.184 0.000 2.533 202 I HA 0.114 4.291 4.170 0.012 0.000 0.284 202 I C -0.356 175.818 176.117 0.095 0.000 1.109 202 I CA -0.232 61.131 61.300 0.106 0.000 1.412 202 I CB 0.469 38.505 38.000 0.059 0.000 1.396 202 I HN 0.098 nan 8.210 nan 0.000 0.543 203 L N 6.907 128.182 121.223 0.087 0.000 2.296 203 L HA 0.652 4.999 4.340 0.012 0.000 0.286 203 L C 0.261 177.147 176.870 0.027 0.000 1.023 203 L CA 0.089 54.965 54.840 0.060 0.000 0.812 203 L CB 1.430 43.537 42.059 0.081 0.000 1.223 203 L HN 0.577 nan 8.230 nan 0.000 0.421 204 G N 4.979 113.786 108.800 0.012 0.000 2.356 204 G HA2 0.554 4.522 3.960 0.012 0.000 0.298 204 G HA3 0.554 4.522 3.960 0.012 0.000 0.298 204 G C -1.255 173.626 174.900 -0.031 0.000 1.145 204 G CA -0.389 44.764 45.100 0.088 0.000 0.850 204 G HN 0.451 nan 8.290 nan 0.000 0.487 205 L N 0.786 121.964 121.223 -0.075 0.000 2.354 205 L HA 0.837 5.184 4.340 0.012 0.000 0.269 205 L C 0.504 177.316 176.870 -0.097 0.000 1.005 205 L CA -0.418 54.329 54.840 -0.155 0.000 0.819 205 L CB 2.299 44.156 42.059 -0.337 0.000 1.311 205 L HN 0.712 nan 8.230 nan 0.000 0.423 206 T N 0.225 114.753 114.554 -0.044 0.000 2.648 206 T HA 0.888 5.245 4.350 0.012 0.000 0.304 206 T C -0.844 173.868 174.700 0.020 0.000 1.312 206 T CA 0.076 62.170 62.100 -0.010 0.000 1.023 206 T CB 1.541 70.427 68.868 0.030 0.000 1.612 206 T HN 1.027 nan 8.240 nan 0.000 0.487 207 G N 0.468 109.293 108.800 0.041 0.000 2.333 207 G HA2 0.441 4.408 3.960 0.012 0.000 0.288 207 G HA3 0.441 4.408 3.960 0.012 0.000 0.288 207 G C -0.272 174.676 174.900 0.080 0.000 1.286 207 G CA 0.264 45.390 45.100 0.043 0.000 0.865 207 G HN 1.293 nan 8.290 nan 0.000 0.506 208 T N -1.225 113.366 114.554 0.062 0.000 2.856 208 T HA 0.405 4.762 4.350 0.012 0.000 0.306 208 T C 1.345 176.167 174.700 0.203 0.000 1.062 208 T CA 0.300 62.470 62.100 0.117 0.000 1.083 208 T CB 0.561 69.452 68.868 0.039 0.000 0.984 208 T HN 0.417 nan 8.240 nan 0.000 0.542 209 F N 0.651 120.581 119.950 -0.033 0.000 2.087 209 F HA -0.209 4.325 4.527 0.011 0.000 0.299 209 F C 2.441 178.114 175.800 -0.211 0.000 1.100 209 F CA 1.331 59.284 58.000 -0.078 0.000 1.226 209 F CB -0.272 38.735 39.000 0.012 0.000 0.983 209 F HN 0.569 nan 8.300 nan 0.000 0.479 210 D N 0.129 120.578 120.400 0.082 0.000 2.123 210 D HA -0.172 4.476 4.640 0.012 0.000 0.196 210 D C 1.993 178.256 176.300 -0.061 0.000 0.992 210 D CA 1.389 55.377 54.000 -0.020 0.000 0.833 210 D CB -0.431 40.371 40.800 0.004 0.000 0.954 210 D HN 0.413 nan 8.370 nan 0.000 0.455 211 E N -0.099 120.083 120.200 -0.029 0.000 2.107 211 E HA -0.071 4.286 4.350 0.012 0.000 0.191 211 E C 2.177 178.745 176.600 -0.053 0.000 0.982 211 E CA 0.424 56.818 56.400 -0.010 0.000 0.809 211 E CB 0.227 29.930 29.700 0.005 0.000 0.756 211 E HN 0.105 nan 8.360 nan 0.000 0.459 212 V N 1.626 121.459 119.914 -0.134 0.000 2.591 212 V HA -0.185 3.942 4.120 0.012 0.000 0.249 212 V C 2.023 177.885 176.094 -0.386 0.000 1.053 212 V CA 1.395 63.569 62.300 -0.210 0.000 1.068 212 V CB -0.307 31.406 31.823 -0.183 0.000 0.689 212 V HN 0.170 nan 8.190 nan 0.000 0.462 213 K N 0.583 120.627 120.400 -0.593 0.000 2.026 213 K HA -0.241 4.086 4.320 0.012 0.000 0.208 213 K C 2.078 178.515 176.600 -0.272 0.000 1.048 213 K CA 1.912 57.822 56.287 -0.630 0.000 0.929 213 K CB -0.393 31.797 32.500 -0.517 0.000 0.713 213 K HN 0.419 nan 8.250 nan 0.000 0.439 214 N N 0.988 119.595 118.700 -0.155 0.000 2.104 214 N HA -0.189 4.558 4.740 0.012 0.000 0.190 214 N C 1.628 177.144 175.510 0.009 0.000 1.024 214 N CA 1.720 54.745 53.050 -0.042 0.000 0.853 214 N CB -0.144 38.361 38.487 0.030 0.000 1.008 214 N HN 0.214 nan 8.380 nan 0.000 0.424 215 A N -0.151 122.672 122.820 0.004 0.000 1.877 215 A HA -0.136 4.191 4.320 0.012 0.000 0.216 215 A C 2.669 180.274 177.584 0.036 0.000 1.186 215 A CA 1.550 53.599 52.037 0.020 0.000 0.620 215 A CB -1.178 17.724 19.000 -0.162 0.000 0.822 215 A HN 0.579 nan 8.150 nan 0.000 0.443 216 C N -0.676 118.572 119.300 -0.087 0.000 2.425 216 C HA -0.067 4.400 4.460 0.012 0.000 0.277 216 C C 2.690 177.507 174.990 -0.287 0.000 1.280 216 C CA 1.309 60.137 59.018 -0.318 0.000 1.744 216 C CB -1.016 26.579 27.740 -0.241 0.000 1.989 216 C HN 0.711 nan 8.230 nan 0.000 0.491 217 K N 0.932 121.222 120.400 -0.183 0.000 2.057 217 K HA -0.181 4.146 4.320 0.012 0.000 0.207 217 K C 1.887 178.395 176.600 -0.153 0.000 1.049 217 K CA 1.460 57.641 56.287 -0.177 0.000 0.931 217 K CB -0.085 32.341 32.500 -0.123 0.000 0.714 217 K HN 0.168 nan 8.250 nan 0.000 0.440 218 K N -0.195 120.169 120.400 -0.060 0.000 2.209 218 K HA -0.130 4.197 4.320 0.012 0.000 0.204 218 K C 0.827 177.286 176.600 -0.236 0.000 1.048 218 K CA 1.246 57.493 56.287 -0.067 0.000 0.940 218 K CB -0.104 32.461 32.500 0.108 0.000 0.729 218 K HN 0.269 nan 8.250 nan 0.000 0.451 219 Y N -0.183 119.936 120.300 -0.300 0.000 2.636 219 Y HA 0.289 4.848 4.550 0.014 0.000 0.260 219 Y C -0.067 175.538 175.900 -0.493 0.000 1.177 219 Y CA -0.577 57.256 58.100 -0.444 0.000 1.209 219 Y CB 0.242 38.325 38.460 -0.629 0.000 1.166 219 Y HN -0.070 nan 8.280 nan 0.000 0.531 220 R N 0.622 120.932 120.500 -0.316 0.000 3.322 220 R HA -0.150 4.197 4.340 0.012 0.000 0.253 220 R C -1.599 174.438 176.300 -0.438 0.000 0.987 220 R CA 0.197 56.083 56.100 -0.357 0.000 0.666 220 R CB -1.480 28.650 30.300 -0.284 0.000 1.072 220 R HN 0.070 nan 8.270 nan 0.000 0.447 221 V N 2.770 122.376 119.914 -0.513 0.000 2.370 221 V HA 0.260 4.387 4.120 0.012 0.000 0.283 221 V C 0.021 175.878 176.094 -0.394 0.000 1.023 221 V CA -0.607 61.391 62.300 -0.504 0.000 0.857 221 V CB 1.159 32.468 31.823 -0.856 0.000 0.985 221 V HN 0.130 nan 8.190 nan 0.000 0.443 222 Y N 4.530 124.757 120.300 -0.122 0.000 2.526 222 Y HA 0.214 4.771 4.550 0.012 0.000 0.330 222 Y C -0.028 175.863 175.900 -0.015 0.000 1.156 222 Y CA 0.252 58.319 58.100 -0.055 0.000 1.419 222 Y CB 0.261 38.689 38.460 -0.054 0.000 1.250 222 Y HN 0.612 nan 8.280 nan 0.000 0.540 223 F N 3.249 123.194 119.950 -0.008 0.000 2.436 223 F HA 0.538 5.073 4.527 0.013 0.000 0.340 223 F C -0.070 175.695 175.800 -0.059 0.000 1.113 223 F CA -0.579 57.376 58.000 -0.075 0.000 1.022 223 F CB 1.161 40.090 39.000 -0.119 0.000 1.128 223 F HN 0.371 nan 8.300 nan 0.000 0.466 224 S N 3.680 118.872 115.700 -0.847 0.000 2.578 224 S HA 0.666 5.143 4.470 0.012 0.000 0.301 224 S C -0.586 173.465 174.600 -0.916 0.000 1.091 224 S CA -0.376 57.450 58.200 -0.624 0.000 1.032 224 S CB 1.417 64.380 63.200 -0.396 0.000 1.064 224 S HN 0.740 nan 8.310 nan 0.000 0.508 225 T N 4.100 118.390 114.554 -0.441 0.000 2.929 225 T HA 0.571 4.928 4.350 0.012 0.000 0.284 225 T C -2.604 171.943 174.700 -0.255 0.000 1.014 225 T CA -1.038 60.884 62.100 -0.298 0.000 1.051 225 T CB 1.265 70.112 68.868 -0.036 0.000 1.028 225 T HN 0.481 nan 8.240 nan 0.000 0.485 226 P HA 0.214 nan 4.420 nan 0.000 0.268 226 P C -2.267 174.820 177.300 -0.355 0.000 1.204 226 P CA -0.995 61.825 63.100 -0.467 0.000 0.768 226 P CB -0.091 31.281 31.700 -0.545 0.000 0.842 227 P HA 0.081 nan 4.420 nan 0.000 0.272 227 P C -0.609 176.571 177.300 -0.200 0.000 1.223 227 P CA -0.225 62.750 63.100 -0.208 0.000 0.784 227 P CB 0.490 32.102 31.700 -0.147 0.000 0.923 228 N N 0.244 118.874 118.700 -0.118 0.000 3.117 228 N HA 0.116 4.863 4.740 0.012 0.000 0.323 228 N C 0.307 175.770 175.510 -0.079 0.000 1.245 228 N CA -0.161 52.834 53.050 -0.090 0.000 1.191 228 N CB -1.002 37.451 38.487 -0.057 0.000 1.451 228 N HN 0.248 nan 8.380 nan 0.000 0.555 229 V N -2.377 117.474 119.914 -0.105 0.000 3.036 229 V HA 0.376 4.503 4.120 0.012 0.000 0.308 229 V C 0.649 176.720 176.094 -0.038 0.000 1.070 229 V CA -1.245 61.019 62.300 -0.060 0.000 1.056 229 V CB 1.158 32.953 31.823 -0.046 0.000 1.084 229 V HN 0.052 nan 8.190 nan 0.000 0.471 230 K N 2.724 123.117 120.400 -0.011 0.000 2.469 230 K HA 0.251 4.578 4.320 0.012 0.000 0.274 230 K C -2.318 174.290 176.600 0.013 0.000 0.983 230 K CA -1.378 54.909 56.287 0.000 0.000 0.974 230 K CB -0.089 32.416 32.500 0.008 0.000 0.913 230 K HN 0.683 nan 8.250 nan 0.000 0.493 231 P HA 0.038 nan 4.420 nan 0.000 0.271 231 P C 0.532 177.858 177.300 0.043 0.000 1.226 231 P CA 0.321 63.440 63.100 0.031 0.000 0.765 231 P CB 0.627 32.339 31.700 0.021 0.000 0.835 232 G N 2.496 111.336 108.800 0.066 0.000 2.284 232 G HA2 -0.169 3.798 3.960 0.012 0.000 0.201 232 G HA3 -0.169 3.798 3.960 0.012 0.000 0.201 232 G C 0.047 174.990 174.900 0.071 0.000 0.998 232 G CA -0.484 44.653 45.100 0.060 0.000 0.651 232 G HN 0.559 nan 8.290 nan 0.000 0.489 233 Q N 1.171 121.025 119.800 0.090 0.000 2.267 233 Q HA 0.426 4.773 4.340 0.012 0.000 0.255 233 Q C -0.384 175.718 176.000 0.171 0.000 0.923 233 Q CA -0.588 55.276 55.803 0.101 0.000 0.925 233 Q CB 1.238 30.026 28.738 0.083 0.000 1.195 233 Q HN 0.306 nan 8.270 nan 0.000 0.417 234 D N 1.535 122.000 120.400 0.108 0.000 2.362 234 D HA 0.103 4.751 4.640 0.012 0.000 0.238 234 D C -1.126 175.269 176.300 0.158 0.000 1.212 234 D CA 0.548 54.583 54.000 0.057 0.000 0.902 234 D CB 0.453 41.254 40.800 0.002 0.000 1.180 234 D HN 0.401 nan 8.370 nan 0.000 0.445 235 Y N -1.186 119.121 120.300 0.012 0.000 2.677 235 Y HA 0.503 5.059 4.550 0.011 0.000 0.334 235 Y C -1.990 173.897 175.900 -0.021 0.000 1.196 235 Y CA -1.354 56.737 58.100 -0.016 0.000 1.059 235 Y CB 0.349 38.780 38.460 -0.048 0.000 1.315 235 Y HN 0.135 nan 8.280 nan 0.000 0.455 236 L N 2.115 123.400 121.223 0.102 0.000 2.334 236 L HA 0.853 5.200 4.340 0.012 0.000 0.272 236 L C -0.500 176.308 176.870 -0.104 0.000 1.020 236 L CA -1.110 53.730 54.840 0.000 0.000 0.812 236 L CB 1.735 43.843 42.059 0.081 0.000 1.264 236 L HN 0.770 nan 8.230 nan 0.000 0.439 237 V N 0.687 120.360 119.914 -0.401 0.000 3.159 237 V HA 0.471 4.598 4.120 0.012 0.000 0.308 237 V C -1.295 174.627 176.094 -0.286 0.000 1.190 237 V CA -0.734 61.297 62.300 -0.447 0.000 1.037 237 V CB 2.580 33.974 31.823 -0.716 0.000 1.060 237 V HN 0.772 nan 8.190 nan 0.000 0.437 238 D N 2.778 123.052 120.400 -0.211 0.000 2.302 238 D HA 0.447 5.094 4.640 0.012 0.000 0.248 238 D C -0.759 175.586 176.300 0.076 0.000 1.094 238 D CA 0.467 54.453 54.000 -0.024 0.000 0.897 238 D CB 0.547 41.316 40.800 -0.051 0.000 1.200 238 D HN 0.795 nan 8.370 nan 0.000 0.429 239 H N -0.653 118.416 119.070 -0.001 0.000 3.014 239 H HA 0.361 4.924 4.556 0.012 0.000 0.337 239 H C -1.337 173.980 175.328 -0.018 0.000 1.320 239 H CA -0.814 55.232 56.048 -0.003 0.000 1.128 239 H CB 0.565 30.378 29.762 0.086 0.000 1.862 239 H HN 0.217 nan 8.280 nan 0.000 0.536 240 S N 0.074 115.609 115.700 -0.275 0.000 2.617 240 S HA 0.369 4.846 4.470 0.012 0.000 0.269 240 S C 1.228 175.592 174.600 -0.393 0.000 1.292 240 S CA -0.388 57.669 58.200 -0.239 0.000 1.010 240 S CB -0.110 63.104 63.200 0.023 0.000 0.944 240 S HN 0.602 nan 8.310 nan 0.000 0.536 241 I N -0.140 120.273 120.570 -0.261 0.000 3.927 241 I HA 0.490 4.667 4.170 0.012 0.000 0.332 241 I C -1.025 174.959 176.117 -0.222 0.000 1.485 241 I CA -0.561 60.610 61.300 -0.216 0.000 1.131 241 I CB -0.065 37.765 38.000 -0.283 0.000 1.092 241 I HN 0.236 nan 8.210 nan 0.000 0.410 242 F N 1.023 120.965 119.950 -0.012 0.000 2.458 242 F HA 0.566 5.101 4.527 0.013 0.000 0.330 242 F C -0.158 175.592 175.800 -0.082 0.000 1.082 242 F CA -0.740 57.220 58.000 -0.067 0.000 0.995 242 F CB 1.328 40.143 39.000 -0.309 0.000 1.170 242 F HN -0.206 nan 8.300 nan 0.000 0.478 243 F N 2.002 122.174 119.950 0.371 0.000 2.408 243 F HA 0.369 4.903 4.527 0.011 0.000 0.344 243 F C -0.706 175.194 175.800 0.166 0.000 1.112 243 F CA -0.639 57.599 58.000 0.397 0.000 1.096 243 F CB 0.671 39.920 39.000 0.415 0.000 1.129 243 F HN 0.236 nan 8.300 nan 0.000 0.486 244 Y N 4.217 124.828 120.300 0.520 0.000 2.353 244 Y HA 0.434 4.990 4.550 0.012 0.000 0.340 244 Y C -0.381 175.733 175.900 0.357 0.000 0.972 244 Y CA -0.991 57.396 58.100 0.479 0.000 1.157 244 Y CB 1.007 39.809 38.460 0.569 0.000 1.157 244 Y HN 0.340 nan 8.280 nan 0.000 0.495 245 L N 5.635 127.032 121.223 0.290 0.000 2.264 245 L HA 0.517 4.864 4.340 0.012 0.000 0.289 245 L C -0.914 176.037 176.870 0.134 0.000 1.044 245 L CA -0.549 54.377 54.840 0.142 0.000 0.807 245 L CB 0.321 42.329 42.059 -0.084 0.000 1.192 245 L HN 0.502 nan 8.230 nan 0.000 0.425 246 M N 3.434 123.160 119.600 0.209 0.000 2.456 246 M HA 0.389 4.876 4.480 0.012 0.000 0.324 246 M C -0.530 175.755 176.300 -0.024 0.000 1.124 246 M CA -0.943 54.440 55.300 0.138 0.000 0.959 246 M CB 1.502 34.239 32.600 0.229 0.000 1.692 246 M HN 0.591 nan 8.290 nan 0.000 0.444 247 D N 3.105 123.347 120.400 -0.263 0.000 2.451 247 D HA 0.372 5.019 4.640 0.012 0.000 0.259 247 D C -1.977 173.886 176.300 -0.728 0.000 1.201 247 D CA -1.534 51.925 54.000 -0.902 0.000 1.028 247 D CB 0.111 40.354 40.800 -0.928 0.000 1.095 247 D HN 0.294 nan 8.370 nan 0.000 0.539 248 P HA -0.154 nan 4.420 nan 0.000 0.226 248 P C 0.279 177.458 177.300 -0.202 0.000 1.146 248 P CA 1.187 64.029 63.100 -0.431 0.000 0.773 248 P CB 0.129 31.625 31.700 -0.341 0.000 0.772 249 E N -1.307 118.789 120.200 -0.172 0.000 2.474 249 E HA 0.237 4.594 4.350 0.012 0.000 0.195 249 E C 1.247 177.816 176.600 -0.052 0.000 1.039 249 E CA 0.288 56.652 56.400 -0.061 0.000 0.881 249 E CB -0.175 29.530 29.700 0.008 0.000 0.970 249 E HN 0.198 nan 8.360 nan 0.000 0.486 250 G N 1.302 110.061 108.800 -0.069 0.000 2.176 250 G HA2 -0.253 3.714 3.960 0.012 0.000 0.253 250 G HA3 -0.253 3.714 3.960 0.012 0.000 0.253 250 G C 0.327 175.249 174.900 0.037 0.000 0.979 250 G CA -0.096 45.005 45.100 0.002 0.000 0.641 250 G HN 0.122 nan 8.290 nan 0.000 0.530 251 Q N -0.467 119.335 119.800 0.003 0.000 2.394 251 Q HA 0.496 4.843 4.340 0.012 0.000 0.248 251 Q C 0.175 176.232 176.000 0.095 0.000 0.992 251 Q CA -0.746 55.084 55.803 0.045 0.000 0.888 251 Q CB 0.720 29.476 28.738 0.029 0.000 1.257 251 Q HN 0.463 nan 8.270 nan 0.000 0.462 252 F N 1.878 121.826 119.950 -0.004 0.000 2.467 252 F HA 0.134 4.667 4.527 0.011 0.000 0.362 252 F C 0.342 176.147 175.800 0.008 0.000 1.090 252 F CA -0.062 57.956 58.000 0.031 0.000 1.202 252 F CB 0.516 39.519 39.000 0.004 0.000 1.113 252 F HN 0.233 nan 8.300 nan 0.000 0.541 253 V N 3.468 122.913 119.914 -0.783 0.000 2.908 253 V HA 0.201 4.328 4.120 0.012 0.000 0.240 253 V C -0.084 175.318 176.094 -1.154 0.000 1.117 253 V CA 0.692 62.534 62.300 -0.763 0.000 1.133 253 V CB -0.087 31.474 31.823 -0.437 0.000 0.857 253 V HN 0.821 nan 8.190 nan 0.000 0.478 254 D N -1.562 118.068 120.400 -1.283 0.000 2.742 254 D HA 0.519 5.166 4.640 0.012 0.000 0.262 254 D C -1.695 174.467 176.300 -0.230 0.000 1.240 254 D CA 0.183 53.717 54.000 -0.777 0.000 0.752 254 D CB 2.248 42.708 40.800 -0.568 0.000 1.290 254 D HN 0.142 nan 8.370 nan 0.000 0.420 255 A N 1.962 124.795 122.820 0.022 0.000 2.323 255 A HA 0.585 4.912 4.320 0.012 0.000 0.305 255 A C -1.143 176.542 177.584 0.168 0.000 1.275 255 A CA -0.471 51.553 52.037 -0.021 0.000 0.804 255 A CB 0.278 19.055 19.000 -0.372 0.000 1.152 255 A HN 0.248 nan 8.150 nan 0.000 0.487 256 L N 2.667 124.063 121.223 0.290 0.000 2.290 256 L HA 0.571 4.918 4.340 0.012 0.000 0.284 256 L C 1.081 178.409 176.870 0.765 0.000 1.078 256 L CA 0.657 55.757 54.840 0.433 0.000 0.815 256 L CB 0.988 43.106 42.059 0.098 0.000 1.162 256 L HN 0.746 nan 8.230 nan 0.000 0.435 257 G N 2.753 112.032 108.800 0.798 0.000 2.795 257 G HA2 0.368 4.335 3.960 0.012 0.000 0.267 257 G HA3 0.368 4.335 3.960 0.012 0.000 0.267 257 G C 0.659 175.762 174.900 0.340 0.000 1.362 257 G CA -0.611 44.700 45.100 0.352 0.000 1.048 257 G HN 0.624 nan 8.290 nan 0.000 0.547 258 R N -0.198 120.366 120.500 0.107 0.000 2.357 258 R HA -0.039 4.308 4.340 0.012 0.000 0.202 258 R C 0.934 177.303 176.300 0.116 0.000 1.047 258 R CA 1.043 57.218 56.100 0.124 0.000 1.034 258 R CB -0.990 29.328 30.300 0.031 0.000 0.875 258 R HN 0.487 nan 8.270 nan 0.000 0.473 259 N N 0.219 118.970 118.700 0.085 0.000 2.244 259 N HA -0.111 4.636 4.740 0.012 0.000 0.183 259 N C -0.207 175.202 175.510 -0.167 0.000 1.016 259 N CA 0.900 53.886 53.050 -0.107 0.000 0.866 259 N CB -0.273 38.041 38.487 -0.287 0.000 0.980 259 N HN 0.286 nan 8.380 nan 0.000 0.430 260 Y N 1.100 121.517 120.300 0.196 0.000 2.310 260 Y HA 0.229 4.786 4.550 0.011 0.000 0.326 260 Y C 0.679 176.765 175.900 0.311 0.000 1.151 260 Y CA -1.224 57.011 58.100 0.225 0.000 1.195 260 Y CB 0.689 39.281 38.460 0.221 0.000 1.210 260 Y HN 0.045 nan 8.280 nan 0.000 0.483 261 D N 0.553 121.205 120.400 0.421 0.000 2.592 261 D HA 0.174 4.821 4.640 0.012 0.000 0.259 261 D C 0.296 176.916 176.300 0.533 0.000 1.144 261 D CA -0.515 53.694 54.000 0.348 0.000 1.080 261 D CB 0.802 41.718 40.800 0.193 0.000 1.225 261 D HN 0.472 nan 8.370 nan 0.000 0.619 262 E N 0.266 120.687 120.200 0.369 0.000 2.086 262 E HA -0.222 4.135 4.350 0.012 0.000 0.200 262 E C 1.853 178.705 176.600 0.420 0.000 1.012 262 E CA 2.035 58.692 56.400 0.429 0.000 0.812 262 E CB -0.246 29.562 29.700 0.180 0.000 0.743 262 E HN 0.478 nan 8.360 nan 0.000 0.453 263 K N -0.414 120.130 120.400 0.240 0.000 1.995 263 K HA 0.001 4.328 4.320 0.012 0.000 0.207 263 K C 2.495 179.147 176.600 0.087 0.000 1.041 263 K CA 1.478 57.850 56.287 0.141 0.000 0.942 263 K CB -0.597 31.967 32.500 0.105 0.000 0.731 263 K HN 0.024 nan 8.250 nan 0.000 0.439 264 T N 0.404 115.032 114.554 0.124 0.000 2.788 264 T HA -0.101 4.256 4.350 0.012 0.000 0.268 264 T C 1.929 176.680 174.700 0.086 0.000 1.044 264 T CA 1.534 63.706 62.100 0.120 0.000 1.139 264 T CB -0.584 68.380 68.868 0.160 0.000 0.867 264 T HN 0.475 nan 8.240 nan 0.000 0.454 265 G N 0.356 109.184 108.800 0.046 0.000 2.422 265 G HA2 -0.145 3.822 3.960 0.012 0.000 0.218 265 G HA3 -0.145 3.822 3.960 0.012 0.000 0.218 265 G C 1.663 175.988 174.900 -0.957 0.000 1.146 265 G CA 1.057 45.824 45.100 -0.556 0.000 0.769 265 G HN 0.495 nan 8.290 nan 0.000 0.547 266 V N 1.083 120.574 119.914 -0.705 0.000 2.453 266 V HA -0.110 4.017 4.120 0.012 0.000 0.247 266 V C 2.536 178.375 176.094 -0.425 0.000 1.048 266 V CA 1.957 63.924 62.300 -0.556 0.000 1.049 266 V CB -0.342 31.340 31.823 -0.235 0.000 0.672 266 V HN 0.230 nan 8.190 nan 0.000 0.457 267 D N 0.171 120.406 120.400 -0.275 0.000 2.092 267 D HA -0.193 4.454 4.640 0.012 0.000 0.193 267 D C 2.178 178.307 176.300 -0.286 0.000 0.994 267 D CA 1.400 55.267 54.000 -0.222 0.000 0.828 267 D CB -0.228 40.513 40.800 -0.097 0.000 0.963 267 D HN 0.232 nan 8.370 nan 0.000 0.450 268 K N 0.620 120.848 120.400 -0.288 0.000 2.063 268 K HA -0.060 4.267 4.320 0.012 0.000 0.208 268 K C 2.086 178.469 176.600 -0.362 0.000 1.048 268 K CA 0.858 56.950 56.287 -0.325 0.000 0.928 268 K CB -0.475 31.789 32.500 -0.393 0.000 0.713 268 K HN 0.178 nan 8.250 nan 0.000 0.442 269 I N -0.405 119.906 120.570 -0.431 0.000 2.252 269 I HA -0.242 3.935 4.170 0.012 0.000 0.245 269 I C 1.986 177.852 176.117 -0.418 0.000 1.102 269 I CA 0.811 61.870 61.300 -0.402 0.000 1.385 269 I CB -0.207 37.489 38.000 -0.506 0.000 1.064 269 I HN -0.066 nan 8.210 nan 0.000 0.414 270 V N 0.856 120.484 119.914 -0.477 0.000 2.343 270 V HA -0.303 3.824 4.120 0.012 0.000 0.247 270 V C 2.500 178.387 176.094 -0.345 0.000 1.051 270 V CA 2.061 64.062 62.300 -0.498 0.000 1.036 270 V CB -0.655 30.743 31.823 -0.708 0.000 0.654 270 V HN 0.498 nan 8.190 nan 0.000 0.451 271 E N -0.598 119.403 120.200 -0.332 0.000 2.038 271 E HA -0.276 4.081 4.350 0.012 0.000 0.195 271 E C 2.280 178.714 176.600 -0.277 0.000 1.000 271 E CA 1.748 57.968 56.400 -0.300 0.000 0.803 271 E CB -0.157 29.321 29.700 -0.371 0.000 0.750 271 E HN 0.692 nan 8.360 nan 0.000 0.448 272 H N -0.102 118.839 119.070 -0.215 0.000 2.293 272 H HA -0.127 4.436 4.556 0.012 0.000 0.300 272 H C 2.419 177.648 175.328 -0.164 0.000 1.082 272 H CA 1.504 57.447 56.048 -0.176 0.000 1.308 272 H CB -0.735 28.885 29.762 -0.236 0.000 1.375 272 H HN 0.176 nan 8.280 nan 0.000 0.495 273 V N 1.545 121.289 119.914 -0.282 0.000 2.392 273 V HA -0.232 3.895 4.120 0.012 0.000 0.249 273 V C 2.131 178.233 176.094 0.014 0.000 1.059 273 V CA 1.801 63.866 62.300 -0.392 0.000 1.051 273 V CB -0.155 31.278 31.823 -0.651 0.000 0.658 273 V HN 0.233 nan 8.190 nan 0.000 0.455 274 K N 1.212 121.589 120.400 -0.039 0.000 2.007 274 K HA 0.003 4.330 4.320 0.012 0.000 0.206 274 K C 2.096 178.735 176.600 0.065 0.000 1.047 274 K CA 1.646 57.943 56.287 0.017 0.000 0.937 274 K CB -1.042 31.435 32.500 -0.037 0.000 0.718 274 K HN 0.719 nan 8.250 nan 0.000 0.438 275 S N 0.735 116.463 115.700 0.047 0.000 2.881 275 S HA -0.063 4.414 4.470 0.012 0.000 0.228 275 S C 0.288 174.975 174.600 0.145 0.000 0.965 275 S CA -0.429 57.807 58.200 0.060 0.000 0.998 275 S CB -0.929 62.281 63.200 0.016 0.000 0.795 275 S HN 0.237 nan 8.310 nan 0.000 0.518 276 Y N 2.233 122.583 120.300 0.083 0.000 2.650 276 Y HA 0.496 5.052 4.550 0.011 0.000 0.343 276 Y C -0.559 175.391 175.900 0.082 0.000 1.078 276 Y CA -1.702 56.475 58.100 0.129 0.000 1.356 276 Y CB 0.028 38.654 38.460 0.277 0.000 1.204 276 Y HN 0.069 nan 8.280 nan 0.000 0.508 277 V N 9.610 129.336 119.914 -0.313 0.000 2.405 277 V HA 0.209 4.336 4.120 0.012 0.000 0.264 277 V C -1.898 173.805 176.094 -0.652 0.000 1.048 277 V CA -1.759 60.301 62.300 -0.400 0.000 0.966 277 V CB 0.297 32.021 31.823 -0.165 0.000 1.015 277 V HN 0.665 nan 8.190 nan 0.000 0.477 278 P HA 0.141 nan 4.420 nan 0.000 0.267 278 P C 0.456 177.642 177.300 -0.191 0.000 1.205 278 P CA 0.863 63.614 63.100 -0.582 0.000 0.765 278 P CB 1.125 32.608 31.700 -0.363 0.000 0.828 279 A N 3.047 125.835 122.820 -0.053 0.000 2.952 279 A HA -0.249 4.078 4.320 0.012 0.000 0.252 279 A C 1.342 178.915 177.584 -0.019 0.000 1.323 279 A CA 1.606 53.635 52.037 -0.013 0.000 0.957 279 A CB -2.645 16.344 19.000 -0.018 0.000 1.130 279 A HN 0.652 nan 8.150 nan 0.000 0.799 280 E N -0.075 120.107 120.200 -0.031 0.000 2.190 280 E HA -0.020 4.337 4.350 0.012 0.000 0.191 280 E C 1.649 178.254 176.600 0.008 0.000 0.978 280 E CA 1.066 57.454 56.400 -0.020 0.000 0.839 280 E CB -0.529 29.148 29.700 -0.039 0.000 0.787 280 E HN 0.889 nan 8.360 nan 0.000 0.473 281 Q N 0.619 120.437 119.800 0.030 0.000 2.119 281 Q HA -0.076 4.271 4.340 0.012 0.000 0.201 281 Q C 2.229 178.243 176.000 0.024 0.000 0.972 281 Q CA 1.160 56.985 55.803 0.036 0.000 0.847 281 Q CB -0.193 28.579 28.738 0.057 0.000 0.903 281 Q HN 0.039 nan 8.270 nan 0.000 0.433 282 R N 0.986 121.500 120.500 0.023 0.000 2.080 282 R HA -0.024 4.323 4.340 0.012 0.000 0.236 282 R C 2.215 178.524 176.300 0.016 0.000 1.137 282 R CA 1.898 58.008 56.100 0.018 0.000 0.943 282 R CB -1.332 28.978 30.300 0.016 0.000 0.846 282 R HN 0.479 nan 8.270 nan 0.000 0.431 283 A N 1.832 124.660 122.820 0.013 0.000 1.903 283 A HA -0.154 4.173 4.320 0.012 0.000 0.219 283 A C 0.950 178.539 177.584 0.009 0.000 1.191 283 A CA 1.352 53.396 52.037 0.012 0.000 0.638 283 A CB -0.453 18.550 19.000 0.004 0.000 0.823 283 A HN 0.139 nan 8.150 nan 0.000 0.451 284 K N 1.303 121.707 120.400 0.005 0.000 2.245 284 K HA 0.083 4.410 4.320 0.012 0.000 0.281 284 K C 0.408 177.002 176.600 -0.011 0.000 1.079 284 K CA 0.268 56.554 56.287 -0.002 0.000 1.000 284 K CB 0.099 32.601 32.500 0.002 0.000 1.038 284 K HN 0.808 nan 8.250 nan 0.000 0.430 285 Q N 1.225 121.011 119.800 -0.024 0.000 2.816 285 Q HA 0.271 4.618 4.340 0.012 0.000 0.351 285 Q C -1.300 174.637 176.000 -0.105 0.000 0.761 285 Q CA -0.730 55.043 55.803 -0.051 0.000 0.852 285 Q CB 0.467 29.202 28.738 -0.005 0.000 1.280 285 Q HN 0.097 nan 8.270 nan 0.000 0.513 286 K N 1.296 121.589 120.400 -0.180 0.000 2.805 286 K HA 0.397 4.724 4.320 0.012 0.000 0.227 286 K C -0.908 175.676 176.600 -0.026 0.000 1.207 286 K CA 0.101 56.216 56.287 -0.286 0.000 1.153 286 K CB 0.172 32.041 32.500 -1.052 0.000 1.688 286 K HN 0.666 nan 8.250 nan 0.000 0.467 287 E N -0.139 120.084 120.200 0.037 0.000 3.898 287 E HA -0.342 4.015 4.350 0.012 0.000 0.328 287 E C 0.483 177.208 176.600 0.208 0.000 0.770 287 E CA 0.339 56.806 56.400 0.112 0.000 1.267 287 E CB -1.536 28.235 29.700 0.119 0.000 1.646 287 E HN 0.532 nan 8.360 nan 0.000 0.420 288 A N -1.247 121.694 122.820 0.202 0.000 3.244 288 A HA -0.258 4.069 4.320 0.012 0.000 0.233 288 A C 0.709 178.452 177.584 0.265 0.000 0.701 288 A CA 1.840 54.019 52.037 0.238 0.000 1.381 288 A CB -1.997 17.185 19.000 0.303 0.000 1.208 288 A HN 0.306 nan 8.150 nan 0.000 0.685 289 W N -0.787 120.579 121.300 0.110 0.000 3.223 289 W HA 0.557 5.195 4.660 -0.037 0.000 0.389 289 W C 1.263 177.873 176.519 0.152 0.000 1.118 289 W CA 0.477 57.886 57.345 0.106 0.000 1.902 289 W CB -0.465 29.034 29.460 0.065 0.000 1.094 289 W HN 0.611 nan 8.180 nan 0.000 0.666 290 Y N 0.107 120.525 120.300 0.197 0.000 2.558 290 Y HA -0.037 4.535 4.550 0.037 0.000 0.273 290 Y C 2.386 178.348 175.900 0.103 0.000 1.100 290 Y CA 1.025 59.206 58.100 0.135 0.000 1.276 290 Y CB -0.020 38.505 38.460 0.108 0.000 1.196 290 Y HN -0.095 nan 8.280 nan 0.000 0.527 291 S N 0.851 116.767 115.700 0.361 0.000 2.455 291 S HA -0.193 4.284 4.470 0.012 0.000 0.199 291 S C 1.439 176.181 174.600 0.236 0.000 1.169 291 S CA 0.975 59.322 58.200 0.246 0.000 1.503 291 S CB -1.316 61.969 63.200 0.141 0.000 0.960 291 S HN 0.460 nan 8.310 nan 0.000 0.385 292 F N 0.379 120.326 119.950 -0.005 0.000 2.381 292 F HA 0.537 5.076 4.527 0.021 0.000 0.244 292 F C 0.797 176.549 175.800 -0.081 0.000 1.263 292 F CA -0.454 57.518 58.000 -0.047 0.000 1.004 292 F CB 0.398 39.354 39.000 -0.074 0.000 1.025 292 F HN 0.318 nan 8.300 nan 0.000 0.595 293 L N 0.000 121.147 121.223 -0.126 0.000 2.949 293 L HA 0.000 4.347 4.340 0.012 0.000 0.249 293 L CA 0.000 54.659 54.840 -0.302 0.000 0.813 293 L CB 0.000 41.917 42.059 -0.237 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502