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_D 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 0.000 177.247 177.300 -0.088 0.000 1.155 113 P CA 0.000 63.075 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 -0.070 115.573 115.700 -0.095 0.000 2.694 114 S HA 0.640 5.110 4.470 -0.001 0.000 0.278 114 S C -0.057 174.380 174.600 -0.271 0.000 1.152 114 S CA -0.385 57.713 58.200 -0.171 0.000 1.010 114 S CB -0.133 62.970 63.200 -0.162 0.000 1.104 114 S HN 0.283 nan 8.310 nan 0.000 0.547 115 L N 1.114 122.104 121.223 -0.387 0.000 2.826 115 L HA -0.089 4.250 4.340 -0.001 0.000 0.520 115 L C 0.380 176.897 176.870 -0.589 0.000 1.002 115 L CA 0.822 55.305 54.840 -0.595 0.000 1.275 115 L CB -2.168 39.325 42.059 -0.944 0.000 1.319 115 L HN 1.325 nan 8.230 nan 0.000 0.648 116 G N 1.714 109.939 108.800 -0.959 0.000 2.619 116 G HA2 0.520 4.479 3.960 -0.001 0.000 0.686 116 G HA3 0.520 4.479 3.960 -0.001 0.000 0.686 116 G C -0.121 174.584 174.900 -0.325 0.000 1.256 116 G CA -0.189 44.431 45.100 -0.799 0.000 0.826 116 G HN 2.293 nan 8.290 nan 0.000 0.619 117 G N -0.081 108.682 108.800 -0.062 0.000 2.352 117 G HA2 0.715 4.674 3.960 -0.001 0.000 0.302 117 G HA3 0.715 4.674 3.960 -0.001 0.000 0.302 117 G C -3.242 171.725 174.900 0.111 0.000 1.370 117 G CA 0.248 45.347 45.100 -0.001 0.000 0.918 117 G HN 1.144 nan 8.290 nan 0.000 0.610 118 P HA 0.541 nan 4.420 nan 0.000 0.271 118 P C -1.004 176.352 177.300 0.093 0.000 1.216 118 P CA 0.181 63.253 63.100 -0.048 0.000 0.771 118 P CB 0.426 32.098 31.700 -0.048 0.000 0.864 119 F N -0.856 119.157 119.950 0.106 0.000 2.654 119 F HA 0.532 5.059 4.527 -0.001 0.000 0.308 119 F C -1.519 174.393 175.800 0.187 0.000 1.108 119 F CA -1.262 56.819 58.000 0.134 0.000 0.957 119 F CB 1.388 40.478 39.000 0.150 0.000 1.309 119 F HN 0.422 nan 8.300 nan 0.000 0.446 120 H N 3.123 122.377 119.070 0.307 0.000 2.727 120 H HA 0.807 5.363 4.556 -0.001 0.000 0.330 120 H C -1.645 173.846 175.328 0.272 0.000 0.986 120 H CA -0.680 55.502 56.048 0.224 0.000 1.251 120 H CB 1.224 31.049 29.762 0.105 0.000 1.493 120 H HN 0.777 nan 8.280 nan 0.000 0.515 121 L N 2.816 124.412 121.223 0.621 0.000 2.223 121 L HA 0.457 4.796 4.340 -0.001 0.000 0.243 121 L C -0.929 176.147 176.870 0.344 0.000 1.105 121 L CA -1.067 53.974 54.840 0.334 0.000 0.943 121 L CB 2.308 44.511 42.059 0.240 0.000 1.542 121 L HN 0.680 nan 8.230 nan 0.000 0.437 122 E N -0.605 119.716 120.200 0.202 0.000 2.314 122 E HA 0.392 4.742 4.350 -0.001 0.000 0.272 122 E C -1.945 174.736 176.600 0.134 0.000 0.884 122 E CA -0.953 55.566 56.400 0.198 0.000 0.753 122 E CB 2.170 31.950 29.700 0.133 0.000 1.213 122 E HN 0.492 nan 8.360 nan 0.000 0.432 123 D N 2.566 123.069 120.400 0.173 0.000 2.377 123 D HA -0.006 4.633 4.640 -0.001 0.000 0.245 123 D C 1.288 177.606 176.300 0.031 0.000 1.196 123 D CA -0.694 53.363 54.000 0.095 0.000 0.962 123 D CB 0.621 41.554 40.800 0.223 0.000 1.127 123 D HN 0.724 nan 8.370 nan 0.000 0.471 124 M N -1.218 118.313 119.600 -0.114 0.000 2.763 124 M HA -0.022 4.457 4.480 -0.001 0.000 0.244 124 M C -0.184 175.920 176.300 -0.326 0.000 1.065 124 M CA 0.966 56.128 55.300 -0.231 0.000 1.070 124 M CB -0.523 31.878 32.600 -0.331 0.000 1.494 124 M HN 0.307 nan 8.290 nan 0.000 0.546 125 Y N 0.164 120.515 120.300 0.085 0.000 2.430 125 Y HA 0.455 5.004 4.550 -0.001 0.000 0.248 125 Y C 1.808 177.754 175.900 0.078 0.000 1.108 125 Y CA 0.163 58.310 58.100 0.078 0.000 1.264 125 Y CB 0.866 39.375 38.460 0.082 0.000 1.172 125 Y HN 0.468 nan 8.280 nan 0.000 0.520 126 G N -0.277 108.646 108.800 0.204 0.000 2.231 126 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.206 126 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.206 126 G C -0.011 174.989 174.900 0.167 0.000 0.996 126 G CA -0.390 44.805 45.100 0.157 0.000 0.645 126 G HN 0.210 nan 8.290 nan 0.000 0.498 127 N N 1.801 120.625 118.700 0.207 0.000 2.503 127 N HA 0.398 5.137 4.740 -0.001 0.000 0.267 127 N C 0.556 176.204 175.510 0.230 0.000 1.214 127 N CA 0.380 53.547 53.050 0.195 0.000 0.959 127 N CB 0.749 39.356 38.487 0.200 0.000 1.142 127 N HN 0.844 nan 8.380 nan 0.000 0.455 128 E N -0.006 120.319 120.200 0.208 0.000 2.404 128 E HA 0.264 4.614 4.350 -0.001 0.000 0.261 128 E C -1.167 175.599 176.600 0.277 0.000 1.074 128 E CA -0.156 56.403 56.400 0.264 0.000 0.917 128 E CB 0.558 30.369 29.700 0.184 0.000 0.965 128 E HN 0.392 nan 8.360 nan 0.000 0.433 129 F N 1.858 121.908 119.950 0.168 0.000 2.630 129 F HA 0.340 4.866 4.527 -0.001 0.000 0.325 129 F C -1.138 174.750 175.800 0.148 0.000 1.184 129 F CA -0.191 57.897 58.000 0.146 0.000 1.011 129 F CB 1.818 40.931 39.000 0.189 0.000 1.268 129 F HN 0.774 nan 8.300 nan 0.000 0.480 130 T N 1.198 115.708 114.554 -0.074 0.000 2.831 130 T HA 0.299 4.649 4.350 -0.001 0.000 0.287 130 T C 0.686 175.068 174.700 -0.529 0.000 1.070 130 T CA -0.267 61.661 62.100 -0.286 0.000 1.010 130 T CB 1.483 70.122 68.868 -0.381 0.000 1.264 130 T HN 0.568 nan 8.240 nan 0.000 0.532 131 E N 0.681 120.301 120.200 -0.967 0.000 2.333 131 E HA -0.161 4.189 4.350 -0.001 0.000 0.198 131 E C 1.264 177.710 176.600 -0.256 0.000 1.007 131 E CA 1.089 57.160 56.400 -0.549 0.000 0.845 131 E CB -0.355 29.069 29.700 -0.461 0.000 0.766 131 E HN 0.747 nan 8.360 nan 0.000 0.507 132 K N 0.332 120.551 120.400 -0.303 0.000 2.283 132 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 132 K C 1.185 177.639 176.600 -0.243 0.000 1.048 132 K CA 1.102 57.254 56.287 -0.226 0.000 0.948 132 K CB -0.060 32.310 32.500 -0.216 0.000 0.742 132 K HN 0.109 nan 8.250 nan 0.000 0.458 133 N N 0.616 119.085 118.700 -0.385 0.000 2.467 133 N HA 0.013 4.753 4.740 -0.001 0.000 0.184 133 N C 1.165 176.554 175.510 -0.203 0.000 1.106 133 N CA 0.412 53.177 53.050 -0.475 0.000 0.892 133 N CB 0.138 37.870 38.487 -1.258 0.000 0.969 133 N HN 0.084 nan 8.380 nan 0.000 0.454 134 L N 0.040 121.229 121.223 -0.058 0.000 2.418 134 L HA 0.122 4.462 4.340 -0.001 0.000 0.218 134 L C 0.261 177.128 176.870 -0.006 0.000 1.125 134 L CA 0.106 54.990 54.840 0.073 0.000 0.835 134 L CB -0.187 41.965 42.059 0.154 0.000 0.953 134 L HN 0.138 nan 8.230 nan 0.000 0.454 135 L N 0.460 121.651 121.223 -0.053 0.000 2.490 135 L HA 0.133 4.473 4.340 -0.001 0.000 0.274 135 L C 1.307 178.143 176.870 -0.057 0.000 1.201 135 L CA 0.594 55.396 54.840 -0.062 0.000 0.869 135 L CB 0.138 42.156 42.059 -0.068 0.000 1.123 135 L HN 0.338 nan 8.230 nan 0.000 0.484 136 G N 1.984 110.744 108.800 -0.067 0.000 2.147 136 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.244 136 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.244 136 G C -0.056 174.812 174.900 -0.052 0.000 1.005 136 G CA 0.493 45.562 45.100 -0.051 0.000 0.713 136 G HN 0.801 nan 8.290 nan 0.000 0.515 137 K N -1.967 118.372 120.400 -0.102 0.000 2.642 137 K HA 0.578 4.898 4.320 -0.001 0.000 0.290 137 K C -1.423 175.088 176.600 -0.148 0.000 1.006 137 K CA -1.321 54.925 56.287 -0.068 0.000 0.869 137 K CB 0.680 33.198 32.500 0.029 0.000 1.499 137 K HN 0.040 nan 8.250 nan 0.000 0.403 138 F N 1.784 121.719 119.950 -0.026 0.000 2.421 138 F HA 0.311 4.837 4.527 -0.001 0.000 0.358 138 F C -0.118 175.689 175.800 0.012 0.000 1.115 138 F CA 0.318 58.289 58.000 -0.047 0.000 1.160 138 F CB 1.552 40.507 39.000 -0.076 0.000 1.123 138 F HN 0.454 nan 8.300 nan 0.000 0.508 139 S N 5.400 121.233 115.700 0.222 0.000 2.501 139 S HA 0.631 5.100 4.470 -0.001 0.000 0.301 139 S C -0.729 174.009 174.600 0.229 0.000 1.096 139 S CA -0.733 57.593 58.200 0.209 0.000 1.063 139 S CB 1.980 65.306 63.200 0.210 0.000 1.042 139 S HN 0.574 nan 8.310 nan 0.000 0.494 140 I N 3.273 123.971 120.570 0.213 0.000 2.447 140 I HA 0.528 4.697 4.170 -0.001 0.000 0.287 140 I C -1.578 174.717 176.117 0.296 0.000 1.023 140 I CA -0.986 60.473 61.300 0.265 0.000 1.083 140 I CB 0.564 38.691 38.000 0.213 0.000 1.245 140 I HN 0.612 nan 8.210 nan 0.000 0.434 141 I N 7.364 128.140 120.570 0.344 0.000 2.562 141 I HA 0.388 4.557 4.170 -0.001 0.000 0.301 141 I C -1.431 174.891 176.117 0.342 0.000 1.003 141 I CA -0.864 60.546 61.300 0.182 0.000 1.127 141 I CB 2.026 39.956 38.000 -0.116 0.000 1.304 141 I HN 0.510 nan 8.210 nan 0.000 0.446 142 Y N 5.105 125.378 120.300 -0.046 0.000 2.396 142 Y HA 0.481 5.031 4.550 -0.001 0.000 0.332 142 Y C -1.567 174.138 175.900 -0.325 0.000 1.034 142 Y CA -0.805 57.262 58.100 -0.056 0.000 1.057 142 Y CB 1.489 39.911 38.460 -0.062 0.000 1.220 142 Y HN 0.327 nan 8.280 nan 0.000 0.440 143 F N 5.472 124.972 119.950 -0.751 0.000 2.390 143 F HA 0.662 5.188 4.527 -0.001 0.000 0.361 143 F C 0.748 176.164 175.800 -0.640 0.000 1.124 143 F CA 0.267 57.881 58.000 -0.644 0.000 1.149 143 F CB 1.041 39.791 39.000 -0.418 0.000 1.160 143 F HN 0.650 nan 8.300 nan 0.000 0.501 144 G N 2.657 111.178 108.800 -0.465 0.000 2.976 144 G HA2 0.744 4.704 3.960 -0.001 0.000 0.276 144 G HA3 0.744 4.704 3.960 -0.001 0.000 0.276 144 G C -1.677 173.249 174.900 0.043 0.000 1.207 144 G CA -0.751 44.301 45.100 -0.080 0.000 0.803 144 G HN 0.508 nan 8.290 nan 0.000 0.572 145 F N -1.723 118.246 119.950 0.030 0.000 2.690 145 F HA 0.525 5.051 4.527 -0.001 0.000 0.311 145 F C 0.971 176.652 175.800 -0.199 0.000 1.111 145 F CA -0.184 57.801 58.000 -0.025 0.000 1.003 145 F CB 1.165 40.058 39.000 -0.178 0.000 1.283 145 F HN 0.689 nan 8.300 nan 0.000 0.442 146 S N 1.022 116.493 115.700 -0.382 0.000 2.402 146 S HA -0.242 4.228 4.470 -0.001 0.000 0.233 146 S C 0.675 174.864 174.600 -0.685 0.000 1.030 146 S CA 2.026 59.548 58.200 -1.130 0.000 1.003 146 S CB -0.793 61.975 63.200 -0.720 0.000 0.813 146 S HN 0.798 nan 8.310 nan 0.000 0.477 147 N N 0.363 118.875 118.700 -0.312 0.000 2.313 147 N HA 0.207 4.947 4.740 -0.001 0.000 0.207 147 N C -0.223 175.053 175.510 -0.389 0.000 1.141 147 N CA 0.141 53.068 53.050 -0.205 0.000 0.830 147 N CB 0.282 38.741 38.487 -0.047 0.000 1.008 147 N HN 0.522 nan 8.380 nan 0.000 0.481 148 c N 2.944 120.883 118.600 -1.103 0.000 2.573 148 c HA 0.184 4.753 4.570 -0.001 0.000 0.369 148 c C -0.644 173.167 174.090 -0.466 0.000 1.205 148 c CA -1.906 53.624 56.329 -1.331 0.000 1.535 148 c CB -0.501 40.844 42.510 -1.942 0.000 2.159 148 c HN 0.398 nan 8.230 nan 0.000 0.558 149 P HA -0.282 nan 4.420 nan 0.000 0.223 149 P C 0.487 177.754 177.300 -0.056 0.000 0.913 149 P CA 3.352 66.399 63.100 -0.088 0.000 1.058 149 P CB 0.097 31.779 31.700 -0.031 0.000 0.714 150 D N -3.990 116.386 120.400 -0.041 0.000 2.116 150 D HA 0.044 4.684 4.640 -0.001 0.000 0.347 150 D C 1.827 178.132 176.300 0.009 0.000 1.045 150 D CA -0.337 53.659 54.000 -0.006 0.000 0.885 150 D CB -1.247 39.555 40.800 0.004 0.000 1.654 150 D HN 0.232 nan 8.370 nan 0.000 0.533 151 I N 0.796 121.380 120.570 0.023 0.000 2.394 151 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 151 I C 1.137 177.288 176.117 0.056 0.000 1.136 151 I CA 1.061 62.394 61.300 0.055 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 1.289 119.912 118.600 0.039 0.000 2.462 152 c HA -0.031 4.539 4.570 -0.001 0.000 0.278 152 c C 0.183 174.233 174.090 -0.067 0.000 1.253 152 c CA 0.688 57.034 56.329 0.028 0.000 1.713 152 c CB -2.097 40.406 42.510 -0.012 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 0.769 178.118 177.300 0.081 0.000 1.153 153 P CA 1.617 64.794 63.100 0.129 0.000 0.853 153 P CB -0.156 31.657 31.700 0.188 0.000 0.788 154 D N -0.731 119.680 120.400 0.018 0.000 2.087 154 D HA -0.164 4.476 4.640 -0.001 0.000 0.192 154 D C 1.951 178.207 176.300 -0.073 0.000 0.993 154 D CA 1.097 55.090 54.000 -0.013 0.000 0.828 154 D CB -0.746 40.048 40.800 -0.010 0.000 0.968 154 D HN 0.147 nan 8.370 nan 0.000 0.448 155 E N 0.421 120.559 120.200 -0.104 0.000 2.097 155 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 155 E C 2.489 178.984 176.600 -0.176 0.000 1.000 155 E CA 0.422 56.738 56.400 -0.140 0.000 0.804 155 E CB -0.437 29.086 29.700 -0.295 0.000 0.740 155 E HN 0.367 nan 8.360 nan 0.000 0.454 156 L N 1.086 122.138 121.223 -0.285 0.000 2.141 156 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 156 L C 2.008 178.795 176.870 -0.137 0.000 1.094 156 L CA 0.976 55.609 54.840 -0.344 0.000 0.763 156 L CB -0.272 41.221 42.059 -0.944 0.000 0.908 156 L HN 0.006 nan 8.230 nan 0.000 0.437 157 D N -0.056 120.330 120.400 -0.024 0.000 2.144 157 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 157 D C 2.067 178.272 176.300 -0.157 0.000 0.978 157 D CA 1.100 55.103 54.000 0.005 0.000 0.833 157 D CB 0.066 40.875 40.800 0.015 0.000 0.961 157 D HN 0.247 nan 8.370 nan 0.000 0.470 158 K N 0.436 120.659 120.400 -0.295 0.000 2.025 158 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 158 K C 2.143 178.199 176.600 -0.906 0.000 1.049 158 K CA 0.519 56.461 56.287 -0.575 0.000 0.933 158 K CB -0.183 31.922 32.500 -0.660 0.000 0.714 158 K HN -0.031 nan 8.250 nan 0.000 0.438 159 L N 1.063 121.795 121.223 -0.818 0.000 2.079 159 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 159 L C 2.017 178.711 176.870 -0.294 0.000 1.081 159 L CA 2.324 56.755 54.840 -0.682 0.000 0.752 159 L CB -1.048 40.749 42.059 -0.437 0.000 0.896 159 L HN 0.314 nan 8.230 nan 0.000 0.433 160 G N -0.236 108.459 108.800 -0.175 0.000 2.480 160 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 160 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 160 G C 1.574 176.501 174.900 0.044 0.000 1.200 160 G CA 1.193 46.307 45.100 0.024 0.000 0.782 160 G HN 0.454 nan 8.290 nan 0.000 0.554 161 L N -1.035 120.165 121.223 -0.037 0.000 2.013 161 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 161 L C 2.928 179.886 176.870 0.147 0.000 1.073 161 L CA 1.317 56.177 54.840 0.033 0.000 0.753 161 L CB -0.610 41.441 42.059 -0.013 0.000 0.890 161 L HN 0.259 nan 8.230 nan 0.000 0.432 162 W N 0.581 121.839 121.300 -0.069 0.000 2.317 162 W HA -0.203 4.456 4.660 -0.001 0.000 0.318 162 W C 2.499 178.965 176.519 -0.088 0.000 1.227 162 W CA 0.915 58.200 57.345 -0.100 0.000 1.269 162 W CB -1.259 28.085 29.460 -0.194 0.000 1.155 162 W HN 0.122 nan 8.180 nan 0.000 0.484 163 L N -0.029 121.267 121.223 0.122 0.000 1.989 163 L HA -0.268 4.071 4.340 -0.001 0.000 0.211 163 L C 2.071 178.987 176.870 0.077 0.000 1.071 163 L CA 1.917 56.754 54.840 -0.005 0.000 0.749 163 L CB -1.229 40.648 42.059 -0.303 0.000 0.890 163 L HN 0.061 nan 8.230 nan 0.000 0.431 164 N N -1.220 117.564 118.700 0.140 0.000 2.223 164 N HA -0.159 4.581 4.740 -0.001 0.000 0.185 164 N C 1.627 177.210 175.510 0.122 0.000 1.016 164 N CA 1.556 54.699 53.050 0.155 0.000 0.863 164 N CB -0.044 38.534 38.487 0.152 0.000 0.983 164 N HN 0.345 nan 8.380 nan 0.000 0.429 165 T N 1.611 116.245 114.554 0.135 0.000 2.770 165 T HA -0.020 4.329 4.350 -0.001 0.000 0.263 165 T C 1.890 176.707 174.700 0.196 0.000 1.039 165 T CA 0.415 62.604 62.100 0.148 0.000 1.142 165 T CB -0.087 68.885 68.868 0.173 0.000 0.868 165 T HN 0.059 nan 8.240 nan 0.000 0.435 166 L N 2.068 123.390 121.223 0.165 0.000 1.990 166 L HA -0.111 4.229 4.340 -0.001 0.000 0.213 166 L C 2.860 179.842 176.870 0.186 0.000 1.072 166 L CA 2.313 57.254 54.840 0.168 0.000 0.755 166 L CB -1.674 40.398 42.059 0.021 0.000 0.889 166 L HN 0.428 nan 8.230 nan 0.000 0.432 167 S N -1.450 114.321 115.700 0.119 0.000 2.414 167 S HA -0.090 4.380 4.470 -0.001 0.000 0.227 167 S C 1.922 176.567 174.600 0.075 0.000 1.022 167 S CA 0.879 59.137 58.200 0.097 0.000 0.958 167 S CB -0.410 62.844 63.200 0.090 0.000 0.797 167 S HN 0.517 nan 8.310 nan 0.000 0.493 168 S N 0.676 116.416 115.700 0.066 0.000 2.558 168 S HA 0.277 4.747 4.470 -0.001 0.000 0.217 168 S C 1.451 176.032 174.600 -0.032 0.000 0.975 168 S CA -0.122 58.092 58.200 0.024 0.000 0.912 168 S CB -0.081 63.135 63.200 0.027 0.000 0.776 168 S HN 0.556 nan 8.310 nan 0.000 0.526 169 K N -0.537 119.825 120.400 -0.064 0.000 2.353 169 K HA 0.266 4.585 4.320 -0.001 0.000 0.206 169 K C 0.637 177.002 176.600 -0.392 0.000 1.191 169 K CA 0.439 56.544 56.287 -0.303 0.000 0.897 169 K CB 0.098 32.264 32.500 -0.558 0.000 1.283 169 K HN 0.393 nan 8.250 nan 0.000 0.477 170 Y N 0.095 120.388 120.300 -0.011 0.000 2.449 170 Y HA 0.275 4.825 4.550 -0.001 0.000 0.254 170 Y C 1.112 177.008 175.900 -0.006 0.000 1.140 170 Y CA 0.103 58.193 58.100 -0.016 0.000 1.272 170 Y CB 0.831 39.269 38.460 -0.036 0.000 1.114 170 Y HN 0.256 nan 8.280 nan 0.000 0.525 171 G N 1.374 110.252 108.800 0.130 0.000 2.160 171 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.251 171 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.251 171 G C -0.045 174.913 174.900 0.096 0.000 1.008 171 G CA 0.076 45.231 45.100 0.091 0.000 0.724 171 G HN 0.368 nan 8.290 nan 0.000 0.514 172 I N 1.345 121.979 120.570 0.106 0.000 2.325 172 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 172 I C 0.188 176.336 176.117 0.052 0.000 1.019 172 I CA -0.108 61.226 61.300 0.056 0.000 1.302 172 I CB 1.472 39.459 38.000 -0.022 0.000 1.401 172 I HN 0.004 nan 8.210 nan 0.000 0.485 173 T N 7.636 122.229 114.554 0.065 0.000 2.893 173 T HA 0.472 4.822 4.350 -0.001 0.000 0.324 173 T C 0.087 174.836 174.700 0.081 0.000 1.082 173 T CA -0.460 61.681 62.100 0.069 0.000 0.983 173 T CB 0.373 69.288 68.868 0.079 0.000 1.005 173 T HN 0.270 nan 8.240 nan 0.000 0.475 174 L N 2.342 123.599 121.223 0.058 0.000 2.439 174 L HA 0.474 4.813 4.340 -0.001 0.000 0.259 174 L C 0.798 177.724 176.870 0.094 0.000 1.129 174 L CA -0.830 54.061 54.840 0.086 0.000 0.803 174 L CB 0.712 42.797 42.059 0.044 0.000 1.161 174 L HN 0.479 nan 8.230 nan 0.000 0.462 175 Q N 3.484 123.361 119.800 0.128 0.000 2.466 175 Q HA 0.315 4.654 4.340 -0.001 0.000 0.242 175 Q C -2.465 173.615 176.000 0.134 0.000 1.046 175 Q CA -1.830 54.056 55.803 0.138 0.000 0.841 175 Q CB 1.316 30.157 28.738 0.172 0.000 1.193 175 Q HN 0.247 nan 8.270 nan 0.000 0.508 176 P HA 0.206 nan 4.420 nan 0.000 0.286 176 P C -0.985 176.376 177.300 0.103 0.000 1.269 176 P CA -0.114 63.051 63.100 0.108 0.000 0.787 176 P CB 1.154 32.888 31.700 0.057 0.000 0.920 177 L N 3.769 125.049 121.223 0.095 0.000 2.386 177 L HA 0.516 4.855 4.340 -0.001 0.000 0.271 177 L C -0.427 176.467 176.870 0.039 0.000 0.993 177 L CA -0.905 53.933 54.840 -0.004 0.000 0.819 177 L CB 2.110 44.082 42.059 -0.145 0.000 1.294 177 L HN 0.299 nan 8.230 nan 0.000 0.414 178 F N 4.630 124.494 119.950 -0.144 0.000 2.430 178 F HA 0.530 5.057 4.527 -0.001 0.000 0.362 178 F C -0.431 175.236 175.800 -0.220 0.000 1.103 178 F CA -0.457 57.477 58.000 -0.110 0.000 1.045 178 F CB 0.661 39.649 39.000 -0.020 0.000 1.276 178 F HN 0.210 nan 8.300 nan 0.000 0.444 179 I N 5.096 125.192 120.570 -0.790 0.000 2.312 179 I HA 0.121 4.290 4.170 -0.001 0.000 0.291 179 I C 0.697 176.360 176.117 -0.758 0.000 1.031 179 I CA -0.397 60.448 61.300 -0.758 0.000 1.293 179 I CB 1.381 38.760 38.000 -1.035 0.000 1.403 179 I HN 0.497 nan 8.210 nan 0.000 0.484 180 T N 4.762 119.040 114.554 -0.460 0.000 2.919 180 T HA 0.088 4.437 4.350 -0.001 0.000 0.302 180 T C 0.672 175.314 174.700 -0.097 0.000 1.031 180 T CA -0.295 61.641 62.100 -0.273 0.000 1.127 180 T CB 0.481 69.337 68.868 -0.019 0.000 0.952 180 T HN 0.778 nan 8.240 nan 0.000 0.540 181 C N 3.606 122.887 119.300 -0.030 0.000 2.974 181 C HA 0.361 4.820 4.460 -0.001 0.000 0.282 181 C C 0.791 175.707 174.990 -0.123 0.000 1.292 181 C CA -0.412 58.624 59.018 0.031 0.000 1.710 181 C CB -1.092 26.664 27.740 0.026 0.000 2.036 181 C HN 0.923 nan 8.230 nan 0.000 0.629 182 D N 0.699 121.035 120.400 -0.107 0.000 2.739 182 D HA 0.182 4.821 4.640 -0.001 0.000 0.335 182 D C -1.245 175.061 176.300 0.009 0.000 1.216 182 D CA -1.484 52.427 54.000 -0.149 0.000 0.808 182 D CB 0.588 41.236 40.800 -0.254 0.000 1.121 182 D HN 0.121 nan 8.370 nan 0.000 0.499 183 P HA -0.154 nan 4.420 nan 0.000 0.221 183 P C 1.276 178.734 177.300 0.265 0.000 1.145 183 P CA 0.681 63.873 63.100 0.153 0.000 0.795 183 P CB 0.336 32.151 31.700 0.192 0.000 0.775 184 A N 0.695 123.726 122.820 0.353 0.000 1.908 184 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 184 A C 2.396 180.115 177.584 0.225 0.000 1.181 184 A CA 1.568 53.842 52.037 0.395 0.000 0.627 184 A CB -0.914 18.357 19.000 0.452 0.000 0.818 184 A HN 0.142 nan 8.150 nan 0.000 0.445 185 R N -0.985 119.621 120.500 0.177 0.000 2.195 185 R HA 0.052 4.391 4.340 -0.001 0.000 0.197 185 R C -0.434 175.915 176.300 0.081 0.000 0.990 185 R CA 0.372 56.541 56.100 0.115 0.000 1.048 185 R CB 0.140 30.483 30.300 0.073 0.000 0.997 185 R HN 0.287 nan 8.270 nan 0.000 0.502 186 D N 2.147 122.597 120.400 0.083 0.000 2.551 186 D HA 0.021 4.661 4.640 -0.001 0.000 0.223 186 D C 0.001 176.350 176.300 0.080 0.000 1.144 186 D CA 0.211 54.256 54.000 0.076 0.000 1.025 186 D CB 0.515 41.371 40.800 0.094 0.000 1.085 186 D HN 0.131 nan 8.370 nan 0.000 0.506 187 S N 0.770 116.512 115.700 0.070 0.000 2.655 187 S HA 0.313 4.782 4.470 -0.001 0.000 0.265 187 S C -1.563 173.067 174.600 0.049 0.000 1.240 187 S CA -1.071 57.167 58.200 0.063 0.000 0.986 187 S CB 1.534 64.768 63.200 0.057 0.000 0.985 187 S HN -0.069 nan 8.310 nan 0.000 0.562 188 P HA -0.101 nan 4.420 nan 0.000 0.216 188 P C 1.589 178.891 177.300 0.003 0.000 1.153 188 P CA 2.131 65.238 63.100 0.012 0.000 0.858 188 P CB -0.278 31.433 31.700 0.018 0.000 0.789 189 A N -0.933 121.902 122.820 0.024 0.000 1.933 189 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 189 A C 2.329 179.934 177.584 0.035 0.000 1.175 189 A CA 1.661 53.715 52.037 0.028 0.000 0.628 189 A CB -1.639 17.383 19.000 0.036 0.000 0.814 189 A HN 0.025 nan 8.150 nan 0.000 0.444 190 V N 0.089 120.029 119.914 0.043 0.000 2.261 190 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 190 V C 2.557 178.699 176.094 0.080 0.000 1.047 190 V CA 1.965 64.298 62.300 0.054 0.000 1.015 190 V CB -0.747 31.104 31.823 0.046 0.000 0.642 190 V HN 0.584 nan 8.190 nan 0.000 0.446 191 L N -0.458 120.812 121.223 0.078 0.000 2.079 191 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 191 L C 2.588 179.498 176.870 0.066 0.000 1.081 191 L CA 1.761 56.667 54.840 0.110 0.000 0.752 191 L CB -0.567 41.549 42.059 0.095 0.000 0.896 191 L HN 0.321 nan 8.230 nan 0.000 0.433 192 K N 0.186 120.590 120.400 0.008 0.000 2.002 192 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 192 K C 2.006 178.622 176.600 0.026 0.000 1.048 192 K CA 1.714 57.987 56.287 -0.024 0.000 0.930 192 K CB 0.074 32.554 32.500 -0.032 0.000 0.714 192 K HN 0.150 nan 8.250 nan 0.000 0.438 193 E N -0.732 119.500 120.200 0.053 0.000 2.150 193 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 193 E C 1.564 178.223 176.600 0.098 0.000 0.985 193 E CA 0.882 57.318 56.400 0.059 0.000 0.814 193 E CB -0.152 29.583 29.700 0.058 0.000 0.752 193 E HN 0.338 nan 8.360 nan 0.000 0.466 194 Y N 0.664 120.961 120.300 -0.005 0.000 2.153 194 Y HA -0.078 4.471 4.550 -0.001 0.000 0.289 194 Y C 1.548 177.506 175.900 0.096 0.000 1.127 194 Y CA 1.367 59.478 58.100 0.019 0.000 1.131 194 Y CB -0.224 38.221 38.460 -0.025 0.000 0.995 194 Y HN -0.040 nan 8.280 nan 0.000 0.505 195 L N 0.516 121.715 121.223 -0.040 0.000 2.549 195 L HA -0.106 4.234 4.340 -0.001 0.000 0.229 195 L C 2.268 179.137 176.870 -0.003 0.000 1.158 195 L CA 1.135 55.947 54.840 -0.046 0.000 0.842 195 L CB -0.785 41.228 42.059 -0.076 0.000 0.952 195 L HN 0.352 nan 8.230 nan 0.000 0.452 196 S N -2.111 113.562 115.700 -0.045 0.000 2.603 196 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 196 S C 1.078 175.577 174.600 -0.169 0.000 0.972 196 S CA 0.484 58.643 58.200 -0.069 0.000 0.935 196 S CB -0.174 63.001 63.200 -0.042 0.000 0.769 196 S HN 0.387 nan 8.310 nan 0.000 0.536 197 D N -0.086 120.121 120.400 -0.322 0.000 2.395 197 D HA 0.356 4.995 4.640 -0.001 0.000 0.213 197 D C -0.475 175.253 176.300 -0.954 0.000 1.110 197 D CA 0.137 53.758 54.000 -0.631 0.000 0.835 197 D CB 0.306 40.608 40.800 -0.830 0.000 0.965 197 D HN 0.391 nan 8.370 nan 0.000 0.505 198 F N -0.633 119.180 119.950 -0.229 0.000 2.764 198 F HA 0.219 4.746 4.527 -0.001 0.000 0.347 198 F C 0.771 176.511 175.800 -0.100 0.000 1.151 198 F CA -1.224 56.665 58.000 -0.186 0.000 1.021 198 F CB 0.461 39.304 39.000 -0.260 0.000 1.438 198 F HN -0.182 nan 8.300 nan 0.000 0.516 199 H N 4.431 123.558 119.070 0.095 0.000 3.167 199 H HA -0.008 4.547 4.556 -0.001 0.000 0.306 199 H C -1.631 173.719 175.328 0.036 0.000 0.965 199 H CA -0.629 55.441 56.048 0.037 0.000 1.408 199 H CB 1.042 30.822 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 0.223 200 P C 1.010 178.431 177.300 0.201 0.000 1.144 200 P CA 0.742 63.872 63.100 0.050 0.000 0.783 200 P CB 0.397 32.063 31.700 -0.057 0.000 0.771 201 S N -0.477 115.495 115.700 0.453 0.000 2.528 201 S HA 0.113 4.582 4.470 -0.001 0.000 0.219 201 S C 1.127 175.842 174.600 0.192 0.000 0.985 201 S CA -0.120 58.259 58.200 0.299 0.000 0.914 201 S CB -0.439 62.921 63.200 0.267 0.000 0.776 201 S HN 0.152 nan 8.310 nan 0.000 0.526 202 I N 2.674 123.353 120.570 0.183 0.000 2.533 202 I HA 0.113 4.282 4.170 -0.001 0.000 0.284 202 I C -0.355 175.819 176.117 0.096 0.000 1.109 202 I CA -0.230 61.133 61.300 0.106 0.000 1.412 202 I CB 0.460 38.496 38.000 0.059 0.000 1.396 202 I HN 0.098 nan 8.210 nan 0.000 0.543 203 L N 6.906 128.182 121.223 0.088 0.000 2.296 203 L HA 0.651 4.990 4.340 -0.001 0.000 0.286 203 L C 0.263 177.150 176.870 0.027 0.000 1.023 203 L CA 0.086 54.963 54.840 0.062 0.000 0.812 203 L CB 1.427 43.535 42.059 0.082 0.000 1.223 203 L HN 0.578 nan 8.230 nan 0.000 0.421 204 G N 4.976 113.784 108.800 0.013 0.000 2.356 204 G HA2 0.553 4.512 3.960 -0.001 0.000 0.298 204 G HA3 0.553 4.512 3.960 -0.001 0.000 0.298 204 G C -1.247 173.634 174.900 -0.031 0.000 1.145 204 G CA -0.387 44.766 45.100 0.088 0.000 0.850 204 G HN 0.450 nan 8.290 nan 0.000 0.487 205 L N 0.777 121.954 121.223 -0.076 0.000 2.354 205 L HA 0.835 5.175 4.340 -0.001 0.000 0.269 205 L C 0.506 177.318 176.870 -0.097 0.000 1.005 205 L CA -0.423 54.323 54.840 -0.156 0.000 0.819 205 L CB 2.288 44.144 42.059 -0.337 0.000 1.311 205 L HN 0.713 nan 8.230 nan 0.000 0.423 206 T N 0.208 114.736 114.554 -0.044 0.000 2.648 206 T HA 0.890 5.240 4.350 -0.001 0.000 0.304 206 T C -0.836 173.876 174.700 0.019 0.000 1.312 206 T CA 0.075 62.169 62.100 -0.010 0.000 1.023 206 T CB 1.540 70.426 68.868 0.030 0.000 1.612 206 T HN 1.031 nan 8.240 nan 0.000 0.487 207 G N 0.467 109.292 108.800 0.041 0.000 2.333 207 G HA2 0.436 4.395 3.960 -0.001 0.000 0.288 207 G HA3 0.436 4.395 3.960 -0.001 0.000 0.288 207 G C -0.278 174.670 174.900 0.080 0.000 1.286 207 G CA 0.262 45.388 45.100 0.043 0.000 0.865 207 G HN 1.295 nan 8.290 nan 0.000 0.506 208 T N -1.219 113.373 114.554 0.062 0.000 2.860 208 T HA 0.413 4.763 4.350 -0.001 0.000 0.299 208 T C 1.350 176.171 174.700 0.202 0.000 1.045 208 T CA 0.295 62.465 62.100 0.117 0.000 1.071 208 T CB 0.579 69.471 68.868 0.039 0.000 0.985 208 T HN 0.420 nan 8.240 nan 0.000 0.537 209 F N 0.652 120.582 119.950 -0.033 0.000 2.087 209 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 209 F C 2.437 178.110 175.800 -0.212 0.000 1.100 209 F CA 1.333 59.286 58.000 -0.079 0.000 1.226 209 F CB -0.275 38.732 39.000 0.012 0.000 0.983 209 F HN 0.569 nan 8.300 nan 0.000 0.479 210 D N 0.135 120.584 120.400 0.081 0.000 2.123 210 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 210 D C 1.995 178.258 176.300 -0.061 0.000 0.992 210 D CA 1.398 55.386 54.000 -0.020 0.000 0.833 210 D CB -0.439 40.363 40.800 0.004 0.000 0.954 210 D HN 0.410 nan 8.370 nan 0.000 0.455 211 E N -0.092 120.091 120.200 -0.028 0.000 2.106 211 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 211 E C 2.182 178.751 176.600 -0.052 0.000 0.984 211 E CA 0.441 56.835 56.400 -0.009 0.000 0.806 211 E CB 0.215 29.918 29.700 0.005 0.000 0.750 211 E HN 0.105 nan 8.360 nan 0.000 0.458 212 V N 1.609 121.443 119.914 -0.133 0.000 2.591 212 V HA -0.187 3.932 4.120 -0.001 0.000 0.249 212 V C 2.024 177.887 176.094 -0.385 0.000 1.053 212 V CA 1.403 63.577 62.300 -0.210 0.000 1.068 212 V CB -0.307 31.405 31.823 -0.185 0.000 0.689 212 V HN 0.171 nan 8.190 nan 0.000 0.462 213 K N 0.572 120.616 120.400 -0.593 0.000 2.032 213 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 213 K C 2.077 178.515 176.600 -0.271 0.000 1.048 213 K CA 1.923 57.834 56.287 -0.627 0.000 0.927 213 K CB -0.398 31.794 32.500 -0.513 0.000 0.712 213 K HN 0.419 nan 8.250 nan 0.000 0.441 214 N N 0.974 119.582 118.700 -0.154 0.000 2.104 214 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 214 N C 1.628 177.145 175.510 0.011 0.000 1.024 214 N CA 1.726 54.751 53.050 -0.041 0.000 0.853 214 N CB -0.145 38.360 38.487 0.031 0.000 1.008 214 N HN 0.216 nan 8.380 nan 0.000 0.424 215 A N -0.164 122.661 122.820 0.008 0.000 1.877 215 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 215 A C 2.667 180.275 177.584 0.040 0.000 1.186 215 A CA 1.545 53.598 52.037 0.026 0.000 0.620 215 A CB -1.172 17.734 19.000 -0.156 0.000 0.822 215 A HN 0.579 nan 8.150 nan 0.000 0.443 216 C N -0.680 118.568 119.300 -0.087 0.000 2.425 216 C HA -0.065 4.395 4.460 -0.001 0.000 0.277 216 C C 2.688 177.506 174.990 -0.288 0.000 1.280 216 C CA 1.306 60.133 59.018 -0.318 0.000 1.744 216 C CB -1.011 26.584 27.740 -0.241 0.000 1.989 216 C HN 0.711 nan 8.230 nan 0.000 0.491 217 K N 0.938 121.228 120.400 -0.183 0.000 2.057 217 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 217 K C 1.890 178.396 176.600 -0.155 0.000 1.049 217 K CA 1.453 57.633 56.287 -0.178 0.000 0.931 217 K CB -0.086 32.340 32.500 -0.124 0.000 0.714 217 K HN 0.165 nan 8.250 nan 0.000 0.440 218 K N -0.187 120.174 120.400 -0.064 0.000 2.209 218 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 218 K C 0.818 177.269 176.600 -0.248 0.000 1.048 218 K CA 1.255 57.497 56.287 -0.075 0.000 0.940 218 K CB -0.107 32.452 32.500 0.098 0.000 0.729 218 K HN 0.271 nan 8.250 nan 0.000 0.451 219 Y N -0.193 119.926 120.300 -0.302 0.000 2.681 219 Y HA 0.290 4.839 4.550 -0.001 0.000 0.267 219 Y C -0.070 175.533 175.900 -0.496 0.000 1.166 219 Y CA -0.577 57.254 58.100 -0.448 0.000 1.209 219 Y CB 0.249 38.329 38.460 -0.633 0.000 1.161 219 Y HN -0.071 nan 8.280 nan 0.000 0.534 220 R N 0.638 120.948 120.500 -0.317 0.000 3.322 220 R HA -0.150 4.189 4.340 -0.001 0.000 0.253 220 R C -1.595 174.443 176.300 -0.436 0.000 0.987 220 R CA 0.198 56.084 56.100 -0.357 0.000 0.666 220 R CB -1.474 28.656 30.300 -0.284 0.000 1.072 220 R HN 0.073 nan 8.270 nan 0.000 0.447 221 V N 2.767 122.375 119.914 -0.511 0.000 2.370 221 V HA 0.261 4.380 4.120 -0.001 0.000 0.283 221 V C 0.022 175.881 176.094 -0.391 0.000 1.023 221 V CA -0.609 61.392 62.300 -0.500 0.000 0.857 221 V CB 1.161 32.477 31.823 -0.846 0.000 0.985 221 V HN 0.129 nan 8.190 nan 0.000 0.443 222 Y N 4.507 124.735 120.300 -0.120 0.000 2.526 222 Y HA 0.219 4.769 4.550 0.001 0.000 0.330 222 Y C -0.032 175.860 175.900 -0.014 0.000 1.156 222 Y CA 0.248 58.316 58.100 -0.054 0.000 1.419 222 Y CB 0.278 38.707 38.460 -0.052 0.000 1.250 222 Y HN 0.613 nan 8.280 nan 0.000 0.540 223 F N 3.235 123.181 119.950 -0.007 0.000 2.436 223 F HA 0.537 5.064 4.527 -0.000 0.000 0.340 223 F C -0.076 175.689 175.800 -0.058 0.000 1.113 223 F CA -0.581 57.374 58.000 -0.074 0.000 1.022 223 F CB 1.164 40.093 39.000 -0.118 0.000 1.128 223 F HN 0.370 nan 8.300 nan 0.000 0.466 224 S N 3.689 118.884 115.700 -0.842 0.000 2.578 224 S HA 0.665 5.135 4.470 -0.001 0.000 0.301 224 S C -0.577 173.474 174.600 -0.915 0.000 1.091 224 S CA -0.373 57.453 58.200 -0.622 0.000 1.032 224 S CB 1.410 64.373 63.200 -0.395 0.000 1.064 224 S HN 0.740 nan 8.310 nan 0.000 0.508 225 T N 4.105 118.396 114.554 -0.440 0.000 2.929 225 T HA 0.570 4.919 4.350 -0.001 0.000 0.284 225 T C -2.602 171.946 174.700 -0.254 0.000 1.014 225 T CA -1.038 60.883 62.100 -0.297 0.000 1.051 225 T CB 1.264 70.110 68.868 -0.036 0.000 1.028 225 T HN 0.480 nan 8.240 nan 0.000 0.485 226 P HA 0.215 nan 4.420 nan 0.000 0.268 226 P C -2.269 174.820 177.300 -0.352 0.000 1.204 226 P CA -0.996 61.825 63.100 -0.465 0.000 0.768 226 P CB -0.087 31.287 31.700 -0.544 0.000 0.842 227 P HA 0.083 nan 4.420 nan 0.000 0.272 227 P C -0.612 176.569 177.300 -0.199 0.000 1.223 227 P CA -0.228 62.748 63.100 -0.206 0.000 0.784 227 P CB 0.491 32.105 31.700 -0.144 0.000 0.923 228 N N 0.253 118.883 118.700 -0.117 0.000 3.117 228 N HA 0.115 4.854 4.740 -0.001 0.000 0.323 228 N C 0.312 175.775 175.510 -0.078 0.000 1.245 228 N CA -0.161 52.836 53.050 -0.089 0.000 1.191 228 N CB -1.001 37.453 38.487 -0.056 0.000 1.451 228 N HN 0.248 nan 8.380 nan 0.000 0.555 229 V N -2.379 117.472 119.914 -0.104 0.000 3.036 229 V HA 0.376 4.496 4.120 -0.001 0.000 0.308 229 V C 0.649 176.720 176.094 -0.037 0.000 1.070 229 V CA -1.244 61.020 62.300 -0.059 0.000 1.056 229 V CB 1.157 32.954 31.823 -0.044 0.000 1.084 229 V HN 0.051 nan 8.190 nan 0.000 0.471 230 K N 2.707 123.101 120.400 -0.010 0.000 2.469 230 K HA 0.252 4.571 4.320 -0.001 0.000 0.274 230 K C -2.319 174.289 176.600 0.013 0.000 0.983 230 K CA -1.378 54.909 56.287 0.000 0.000 0.974 230 K CB -0.095 32.410 32.500 0.008 0.000 0.913 230 K HN 0.683 nan 8.250 nan 0.000 0.493 231 P HA 0.039 nan 4.420 nan 0.000 0.271 231 P C 0.534 177.859 177.300 0.042 0.000 1.226 231 P CA 0.319 63.437 63.100 0.030 0.000 0.765 231 P CB 0.631 32.344 31.700 0.021 0.000 0.835 232 G N 2.497 111.337 108.800 0.066 0.000 2.284 232 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.201 232 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.201 232 G C 0.049 174.992 174.900 0.071 0.000 0.998 232 G CA -0.484 44.653 45.100 0.060 0.000 0.651 232 G HN 0.558 nan 8.290 nan 0.000 0.489 233 Q N 1.179 121.033 119.800 0.090 0.000 2.267 233 Q HA 0.425 4.765 4.340 -0.001 0.000 0.255 233 Q C -0.373 175.729 176.000 0.170 0.000 0.923 233 Q CA -0.582 55.281 55.803 0.101 0.000 0.925 233 Q CB 1.225 30.013 28.738 0.084 0.000 1.195 233 Q HN 0.307 nan 8.270 nan 0.000 0.417 234 D N 1.527 121.991 120.400 0.106 0.000 2.362 234 D HA 0.102 4.741 4.640 -0.001 0.000 0.238 234 D C -1.125 175.266 176.300 0.153 0.000 1.212 234 D CA 0.555 54.588 54.000 0.055 0.000 0.902 234 D CB 0.451 41.252 40.800 0.000 0.000 1.180 234 D HN 0.400 nan 8.370 nan 0.000 0.445 235 Y N -1.201 119.107 120.300 0.013 0.000 2.677 235 Y HA 0.502 5.051 4.550 -0.001 0.000 0.334 235 Y C -1.995 173.893 175.900 -0.019 0.000 1.196 235 Y CA -1.354 56.737 58.100 -0.015 0.000 1.059 235 Y CB 0.344 38.776 38.460 -0.048 0.000 1.315 235 Y HN 0.135 nan 8.280 nan 0.000 0.455 236 L N 2.136 123.418 121.223 0.098 0.000 2.334 236 L HA 0.853 5.192 4.340 -0.001 0.000 0.272 236 L C -0.500 176.308 176.870 -0.103 0.000 1.020 236 L CA -1.105 53.735 54.840 0.001 0.000 0.812 236 L CB 1.731 43.839 42.059 0.082 0.000 1.264 236 L HN 0.770 nan 8.230 nan 0.000 0.439 237 V N 0.735 120.411 119.914 -0.396 0.000 3.159 237 V HA 0.470 4.590 4.120 -0.001 0.000 0.308 237 V C -1.288 174.636 176.094 -0.283 0.000 1.190 237 V CA -0.735 61.298 62.300 -0.445 0.000 1.037 237 V CB 2.581 33.974 31.823 -0.716 0.000 1.060 237 V HN 0.771 nan 8.190 nan 0.000 0.437 238 D N 2.799 123.074 120.400 -0.209 0.000 2.302 238 D HA 0.446 5.086 4.640 -0.001 0.000 0.248 238 D C -0.758 175.589 176.300 0.077 0.000 1.094 238 D CA 0.469 54.456 54.000 -0.022 0.000 0.897 238 D CB 0.548 41.318 40.800 -0.050 0.000 1.200 238 D HN 0.796 nan 8.370 nan 0.000 0.429 239 H N -0.654 118.417 119.070 0.000 0.000 3.014 239 H HA 0.358 4.913 4.556 -0.001 0.000 0.337 239 H C -1.342 173.977 175.328 -0.016 0.000 1.320 239 H CA -0.812 55.236 56.048 -0.001 0.000 1.128 239 H CB 0.561 30.375 29.762 0.087 0.000 1.862 239 H HN 0.217 nan 8.280 nan 0.000 0.536 240 S N 0.066 115.605 115.700 -0.268 0.000 2.617 240 S HA 0.370 4.840 4.470 -0.001 0.000 0.269 240 S C 1.227 175.594 174.600 -0.390 0.000 1.292 240 S CA -0.389 57.670 58.200 -0.234 0.000 1.010 240 S CB -0.115 63.103 63.200 0.029 0.000 0.944 240 S HN 0.599 nan 8.310 nan 0.000 0.536 241 I N -0.126 120.289 120.570 -0.258 0.000 3.927 241 I HA 0.491 4.660 4.170 -0.001 0.000 0.332 241 I C -1.036 174.949 176.117 -0.220 0.000 1.485 241 I CA -0.559 60.612 61.300 -0.214 0.000 1.131 241 I CB -0.065 37.764 38.000 -0.284 0.000 1.092 241 I HN 0.234 nan 8.210 nan 0.000 0.410 242 F N 0.999 120.939 119.950 -0.017 0.000 2.458 242 F HA 0.569 5.095 4.527 -0.001 0.000 0.330 242 F C -0.180 175.564 175.800 -0.093 0.000 1.082 242 F CA -0.754 57.201 58.000 -0.074 0.000 0.995 242 F CB 1.365 40.177 39.000 -0.313 0.000 1.170 242 F HN -0.206 nan 8.300 nan 0.000 0.478 243 F N 2.015 122.185 119.950 0.366 0.000 2.408 243 F HA 0.370 4.897 4.527 -0.001 0.000 0.344 243 F C -0.709 175.189 175.800 0.164 0.000 1.112 243 F CA -0.647 57.588 58.000 0.391 0.000 1.096 243 F CB 0.666 39.914 39.000 0.413 0.000 1.129 243 F HN 0.237 nan 8.300 nan 0.000 0.486 244 Y N 4.242 124.850 120.300 0.513 0.000 2.353 244 Y HA 0.432 4.982 4.550 -0.001 0.000 0.340 244 Y C -0.373 175.738 175.900 0.353 0.000 0.972 244 Y CA -0.979 57.404 58.100 0.473 0.000 1.157 244 Y CB 1.002 39.798 38.460 0.560 0.000 1.157 244 Y HN 0.342 nan 8.280 nan 0.000 0.495 245 L N 5.647 127.042 121.223 0.287 0.000 2.264 245 L HA 0.516 4.855 4.340 -0.001 0.000 0.289 245 L C -0.921 176.028 176.870 0.132 0.000 1.044 245 L CA -0.558 54.365 54.840 0.140 0.000 0.807 245 L CB 0.321 42.328 42.059 -0.087 0.000 1.192 245 L HN 0.502 nan 8.230 nan 0.000 0.425 246 M N 3.432 123.157 119.600 0.209 0.000 2.456 246 M HA 0.390 4.869 4.480 -0.001 0.000 0.324 246 M C -0.524 175.764 176.300 -0.019 0.000 1.124 246 M CA -0.938 54.445 55.300 0.140 0.000 0.959 246 M CB 1.497 34.234 32.600 0.230 0.000 1.692 246 M HN 0.590 nan 8.290 nan 0.000 0.444 247 D N 3.119 123.365 120.400 -0.258 0.000 2.451 247 D HA 0.371 5.011 4.640 -0.001 0.000 0.259 247 D C -1.981 173.886 176.300 -0.723 0.000 1.201 247 D CA -1.541 51.923 54.000 -0.893 0.000 1.028 247 D CB 0.111 40.358 40.800 -0.922 0.000 1.095 247 D HN 0.295 nan 8.370 nan 0.000 0.539 248 P HA -0.153 nan 4.420 nan 0.000 0.226 248 P C 0.279 177.459 177.300 -0.200 0.000 1.146 248 P CA 1.182 64.025 63.100 -0.428 0.000 0.773 248 P CB 0.129 31.626 31.700 -0.340 0.000 0.772 249 E N -1.311 118.787 120.200 -0.170 0.000 2.474 249 E HA 0.236 4.585 4.350 -0.001 0.000 0.195 249 E C 1.252 177.821 176.600 -0.051 0.000 1.039 249 E CA 0.293 56.657 56.400 -0.060 0.000 0.881 249 E CB -0.168 29.538 29.700 0.009 0.000 0.970 249 E HN 0.199 nan 8.360 nan 0.000 0.486 250 G N 1.298 110.057 108.800 -0.068 0.000 2.176 250 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.253 250 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.253 250 G C 0.327 175.250 174.900 0.038 0.000 0.979 250 G CA -0.104 44.998 45.100 0.003 0.000 0.641 250 G HN 0.121 nan 8.290 nan 0.000 0.530 251 Q N -0.452 119.350 119.800 0.005 0.000 2.394 251 Q HA 0.494 4.833 4.340 -0.001 0.000 0.248 251 Q C 0.177 176.236 176.000 0.098 0.000 0.992 251 Q CA -0.737 55.094 55.803 0.047 0.000 0.888 251 Q CB 0.716 29.473 28.738 0.031 0.000 1.257 251 Q HN 0.463 nan 8.270 nan 0.000 0.462 252 F N 1.889 121.838 119.950 -0.002 0.000 2.467 252 F HA 0.131 4.658 4.527 -0.001 0.000 0.362 252 F C 0.347 176.153 175.800 0.010 0.000 1.090 252 F CA -0.059 57.961 58.000 0.033 0.000 1.202 252 F CB 0.519 39.524 39.000 0.008 0.000 1.113 252 F HN 0.233 nan 8.300 nan 0.000 0.541 253 V N 3.443 122.889 119.914 -0.781 0.000 3.048 253 V HA 0.203 4.322 4.120 -0.001 0.000 0.241 253 V C -0.090 175.310 176.094 -1.155 0.000 1.129 253 V CA 0.684 62.526 62.300 -0.762 0.000 1.128 253 V CB -0.087 31.472 31.823 -0.439 0.000 0.849 253 V HN 0.821 nan 8.190 nan 0.000 0.475 254 D N -1.546 118.079 120.400 -1.292 0.000 2.742 254 D HA 0.517 5.157 4.640 -0.001 0.000 0.262 254 D C -1.697 174.461 176.300 -0.237 0.000 1.240 254 D CA 0.185 53.715 54.000 -0.784 0.000 0.752 254 D CB 2.241 42.699 40.800 -0.570 0.000 1.290 254 D HN 0.143 nan 8.370 nan 0.000 0.420 255 A N 1.970 124.801 122.820 0.018 0.000 2.323 255 A HA 0.585 4.904 4.320 -0.001 0.000 0.305 255 A C -1.138 176.545 177.584 0.165 0.000 1.275 255 A CA -0.471 51.551 52.037 -0.025 0.000 0.804 255 A CB 0.273 19.047 19.000 -0.377 0.000 1.152 255 A HN 0.248 nan 8.150 nan 0.000 0.487 256 L N 2.657 124.052 121.223 0.287 0.000 2.290 256 L HA 0.570 4.910 4.340 -0.001 0.000 0.284 256 L C 1.082 178.411 176.870 0.765 0.000 1.078 256 L CA 0.658 55.758 54.840 0.433 0.000 0.815 256 L CB 0.982 43.101 42.059 0.101 0.000 1.162 256 L HN 0.744 nan 8.230 nan 0.000 0.435 257 G N 2.755 112.034 108.800 0.798 0.000 2.795 257 G HA2 0.368 4.328 3.960 -0.001 0.000 0.267 257 G HA3 0.368 4.328 3.960 -0.001 0.000 0.267 257 G C 0.658 175.760 174.900 0.338 0.000 1.362 257 G CA -0.610 44.699 45.100 0.349 0.000 1.048 257 G HN 0.624 nan 8.290 nan 0.000 0.547 258 R N -0.194 120.369 120.500 0.104 0.000 2.357 258 R HA -0.039 4.301 4.340 -0.001 0.000 0.202 258 R C 0.939 177.308 176.300 0.115 0.000 1.047 258 R CA 1.047 57.220 56.100 0.122 0.000 1.034 258 R CB -0.992 29.326 30.300 0.029 0.000 0.875 258 R HN 0.487 nan 8.270 nan 0.000 0.473 259 N N 0.223 118.974 118.700 0.084 0.000 2.244 259 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 259 N C -0.204 175.207 175.510 -0.165 0.000 1.016 259 N CA 0.905 53.891 53.050 -0.107 0.000 0.866 259 N CB -0.276 38.038 38.487 -0.289 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 0.228 4.778 4.550 -0.001 0.000 0.326 260 Y C 0.677 176.763 175.900 0.311 0.000 1.151 260 Y CA -1.218 57.017 58.100 0.225 0.000 1.195 260 Y CB 0.687 39.282 38.460 0.224 0.000 1.210 260 Y HN 0.046 nan 8.280 nan 0.000 0.483 261 D N 0.550 121.202 120.400 0.421 0.000 2.592 261 D HA 0.174 4.814 4.640 -0.001 0.000 0.259 261 D C 0.298 176.917 176.300 0.532 0.000 1.144 261 D CA -0.517 53.691 54.000 0.348 0.000 1.080 261 D CB 0.803 41.718 40.800 0.192 0.000 1.225 261 D HN 0.472 nan 8.370 nan 0.000 0.619 262 E N 0.266 120.686 120.200 0.367 0.000 2.086 262 E HA -0.223 4.127 4.350 -0.001 0.000 0.200 262 E C 1.849 178.702 176.600 0.421 0.000 1.012 262 E CA 2.041 58.698 56.400 0.427 0.000 0.812 262 E CB -0.246 29.561 29.700 0.179 0.000 0.743 262 E HN 0.479 nan 8.360 nan 0.000 0.453 263 K N -0.426 120.118 120.400 0.241 0.000 1.995 263 K HA 0.004 4.323 4.320 -0.001 0.000 0.207 263 K C 2.493 179.145 176.600 0.087 0.000 1.041 263 K CA 1.473 57.844 56.287 0.141 0.000 0.942 263 K CB -0.590 31.974 32.500 0.105 0.000 0.731 263 K HN 0.023 nan 8.250 nan 0.000 0.439 264 T N 0.401 115.030 114.554 0.125 0.000 2.788 264 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 264 T C 1.924 176.677 174.700 0.087 0.000 1.044 264 T CA 1.525 63.697 62.100 0.121 0.000 1.139 264 T CB -0.574 68.391 68.868 0.160 0.000 0.867 264 T HN 0.474 nan 8.240 nan 0.000 0.454 265 G N 0.340 109.168 108.800 0.047 0.000 2.422 265 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.218 265 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.218 265 G C 1.661 175.985 174.900 -0.960 0.000 1.146 265 G CA 1.039 45.807 45.100 -0.554 0.000 0.769 265 G HN 0.494 nan 8.290 nan 0.000 0.547 266 V N 1.087 120.577 119.914 -0.706 0.000 2.453 266 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 266 V C 2.534 178.373 176.094 -0.425 0.000 1.048 266 V CA 1.955 63.921 62.300 -0.557 0.000 1.049 266 V CB -0.337 31.346 31.823 -0.234 0.000 0.672 266 V HN 0.229 nan 8.190 nan 0.000 0.457 267 D N 0.166 120.401 120.400 -0.275 0.000 2.092 267 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 267 D C 2.178 178.306 176.300 -0.286 0.000 0.994 267 D CA 1.392 55.258 54.000 -0.223 0.000 0.828 267 D CB -0.226 40.516 40.800 -0.098 0.000 0.963 267 D HN 0.233 nan 8.370 nan 0.000 0.450 268 K N 0.615 120.841 120.400 -0.289 0.000 2.063 268 K HA -0.058 4.262 4.320 -0.001 0.000 0.208 268 K C 2.084 178.467 176.600 -0.362 0.000 1.048 268 K CA 0.849 56.940 56.287 -0.326 0.000 0.928 268 K CB -0.466 31.798 32.500 -0.395 0.000 0.713 268 K HN 0.177 nan 8.250 nan 0.000 0.442 269 I N -0.406 119.904 120.570 -0.432 0.000 2.252 269 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 269 I C 1.985 177.850 176.117 -0.419 0.000 1.102 269 I CA 0.814 61.873 61.300 -0.403 0.000 1.385 269 I CB -0.214 37.482 38.000 -0.507 0.000 1.064 269 I HN -0.067 nan 8.210 nan 0.000 0.414 270 V N 0.871 120.498 119.914 -0.478 0.000 2.343 270 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 270 V C 2.502 178.388 176.094 -0.346 0.000 1.051 270 V CA 2.074 64.075 62.300 -0.500 0.000 1.036 270 V CB -0.662 30.733 31.823 -0.713 0.000 0.654 270 V HN 0.500 nan 8.190 nan 0.000 0.451 271 E N -0.611 119.389 120.200 -0.333 0.000 2.038 271 E HA -0.275 4.075 4.350 -0.001 0.000 0.195 271 E C 2.279 178.713 176.600 -0.277 0.000 1.000 271 E CA 1.733 57.953 56.400 -0.300 0.000 0.803 271 E CB -0.155 29.323 29.700 -0.371 0.000 0.750 271 E HN 0.693 nan 8.360 nan 0.000 0.448 272 H N -0.096 118.844 119.070 -0.216 0.000 2.293 272 H HA -0.127 4.429 4.556 -0.001 0.000 0.300 272 H C 2.420 177.650 175.328 -0.164 0.000 1.082 272 H CA 1.503 57.444 56.048 -0.177 0.000 1.308 272 H CB -0.731 28.888 29.762 -0.238 0.000 1.375 272 H HN 0.175 nan 8.280 nan 0.000 0.495 273 V N 1.548 121.294 119.914 -0.280 0.000 2.392 273 V HA -0.233 3.887 4.120 -0.001 0.000 0.249 273 V C 2.129 178.233 176.094 0.017 0.000 1.059 273 V CA 1.802 63.871 62.300 -0.386 0.000 1.051 273 V CB -0.156 31.281 31.823 -0.643 0.000 0.658 273 V HN 0.233 nan 8.190 nan 0.000 0.455 274 K N 1.201 121.579 120.400 -0.037 0.000 2.007 274 K HA 0.005 4.324 4.320 -0.001 0.000 0.206 274 K C 2.099 178.739 176.600 0.066 0.000 1.047 274 K CA 1.641 57.939 56.287 0.018 0.000 0.937 274 K CB -1.040 31.438 32.500 -0.037 0.000 0.718 274 K HN 0.719 nan 8.250 nan 0.000 0.438 275 S N 0.738 116.466 115.700 0.047 0.000 2.881 275 S HA -0.065 4.404 4.470 -0.001 0.000 0.228 275 S C 0.295 174.983 174.600 0.146 0.000 0.965 275 S CA -0.422 57.814 58.200 0.060 0.000 0.998 275 S CB -0.932 62.277 63.200 0.016 0.000 0.795 275 S HN 0.237 nan 8.310 nan 0.000 0.518 276 Y N 2.236 122.586 120.300 0.083 0.000 2.650 276 Y HA 0.496 5.045 4.550 -0.001 0.000 0.343 276 Y C -0.562 175.388 175.900 0.082 0.000 1.078 276 Y CA -1.696 56.481 58.100 0.128 0.000 1.356 276 Y CB 0.039 38.665 38.460 0.275 0.000 1.204 276 Y HN 0.066 nan 8.280 nan 0.000 0.508 277 V N 9.636 129.367 119.914 -0.306 0.000 2.405 277 V HA 0.212 4.331 4.120 -0.001 0.000 0.264 277 V C -1.901 173.802 176.094 -0.650 0.000 1.048 277 V CA -1.766 60.295 62.300 -0.397 0.000 0.966 277 V CB 0.314 32.040 31.823 -0.163 0.000 1.015 277 V HN 0.667 nan 8.190 nan 0.000 0.477 278 P HA 0.143 nan 4.420 nan 0.000 0.267 278 P C 0.457 177.642 177.300 -0.191 0.000 1.205 278 P CA 0.860 63.609 63.100 -0.585 0.000 0.765 278 P CB 1.130 32.609 31.700 -0.368 0.000 0.828 279 A N 3.057 125.846 122.820 -0.052 0.000 2.952 279 A HA -0.250 4.070 4.320 -0.001 0.000 0.252 279 A C 1.346 178.919 177.584 -0.019 0.000 1.323 279 A CA 1.604 53.634 52.037 -0.013 0.000 0.957 279 A CB -2.643 16.346 19.000 -0.019 0.000 1.130 279 A HN 0.650 nan 8.150 nan 0.000 0.799 280 E N -0.062 120.120 120.200 -0.030 0.000 2.190 280 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 280 E C 1.650 178.255 176.600 0.009 0.000 0.978 280 E CA 1.074 57.463 56.400 -0.019 0.000 0.839 280 E CB -0.529 29.148 29.700 -0.038 0.000 0.787 280 E HN 0.890 nan 8.360 nan 0.000 0.473 281 Q N 0.616 120.434 119.800 0.031 0.000 2.119 281 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 281 Q C 2.228 178.243 176.000 0.024 0.000 0.972 281 Q CA 1.168 56.993 55.803 0.036 0.000 0.847 281 Q CB -0.192 28.580 28.738 0.058 0.000 0.903 281 Q HN 0.040 nan 8.270 nan 0.000 0.433 282 R N 0.981 121.495 120.500 0.023 0.000 2.080 282 R HA -0.022 4.318 4.340 -0.001 0.000 0.236 282 R C 2.210 178.520 176.300 0.016 0.000 1.137 282 R CA 1.888 57.998 56.100 0.018 0.000 0.943 282 R CB -1.330 28.980 30.300 0.016 0.000 0.846 282 R HN 0.479 nan 8.270 nan 0.000 0.431 283 A N 1.840 124.667 122.820 0.013 0.000 1.884 283 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 283 A C 0.950 178.539 177.584 0.009 0.000 1.197 283 A CA 1.354 53.398 52.037 0.012 0.000 0.637 283 A CB -0.459 18.544 19.000 0.005 0.000 0.827 283 A HN 0.140 nan 8.150 nan 0.000 0.450 284 K N 1.312 121.716 120.400 0.005 0.000 2.245 284 K HA 0.079 4.398 4.320 -0.001 0.000 0.281 284 K C 0.412 177.005 176.600 -0.011 0.000 1.079 284 K CA 0.279 56.565 56.287 -0.002 0.000 1.000 284 K CB 0.078 32.579 32.500 0.002 0.000 1.038 284 K HN 0.808 nan 8.250 nan 0.000 0.430 285 Q N 1.214 121.000 119.800 -0.024 0.000 2.816 285 Q HA 0.272 4.612 4.340 -0.001 0.000 0.351 285 Q C -1.297 174.640 176.000 -0.106 0.000 0.761 285 Q CA -0.730 55.043 55.803 -0.051 0.000 0.852 285 Q CB 0.470 29.205 28.738 -0.004 0.000 1.280 285 Q HN 0.095 nan 8.270 nan 0.000 0.513 286 K N 1.292 121.584 120.400 -0.180 0.000 2.805 286 K HA 0.398 4.717 4.320 -0.001 0.000 0.227 286 K C -0.909 175.676 176.600 -0.026 0.000 1.207 286 K CA 0.098 56.214 56.287 -0.286 0.000 1.153 286 K CB 0.178 32.047 32.500 -1.051 0.000 1.688 286 K HN 0.667 nan 8.250 nan 0.000 0.467 287 E N -0.140 120.083 120.200 0.037 0.000 3.898 287 E HA -0.342 4.007 4.350 -0.001 0.000 0.328 287 E C 0.482 177.207 176.600 0.208 0.000 0.770 287 E CA 0.342 56.809 56.400 0.112 0.000 1.267 287 E CB -1.529 28.242 29.700 0.119 0.000 1.646 287 E HN 0.531 nan 8.360 nan 0.000 0.420 288 A N -1.249 121.692 122.820 0.202 0.000 3.244 288 A HA -0.258 4.062 4.320 -0.001 0.000 0.233 288 A C 0.708 178.450 177.584 0.264 0.000 0.701 288 A CA 1.829 54.008 52.037 0.237 0.000 1.381 288 A CB -1.996 17.186 19.000 0.303 0.000 1.208 288 A HN 0.304 nan 8.150 nan 0.000 0.685 289 W N -0.783 120.583 121.300 0.110 0.000 3.223 289 W HA 0.557 5.216 4.660 -0.001 0.000 0.389 289 W C 1.265 177.875 176.519 0.153 0.000 1.118 289 W CA 0.480 57.889 57.345 0.106 0.000 1.902 289 W CB -0.461 29.038 29.460 0.065 0.000 1.094 289 W HN 0.612 nan 8.180 nan 0.000 0.666 290 Y N 0.111 120.529 120.300 0.197 0.000 2.558 290 Y HA -0.037 4.512 4.550 -0.001 0.000 0.273 290 Y C 2.387 178.349 175.900 0.103 0.000 1.100 290 Y CA 1.026 59.207 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 0.847 116.764 115.700 0.361 0.000 2.455 291 S HA -0.193 4.276 4.470 -0.001 0.000 0.199 291 S C 1.438 176.180 174.600 0.236 0.000 1.169 291 S CA 0.976 59.324 58.200 0.246 0.000 1.503 291 S CB -1.315 61.970 63.200 0.141 0.000 0.960 291 S HN 0.460 nan 8.310 nan 0.000 0.385 292 F N 0.374 120.321 119.950 -0.005 0.000 2.381 292 F HA 0.539 5.065 4.527 -0.001 0.000 0.244 292 F C 0.791 176.543 175.800 -0.081 0.000 1.263 292 F CA -0.465 57.507 58.000 -0.047 0.000 1.004 292 F CB 0.404 39.359 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 -0.127 0.000 2.949 293 L HA 0.000 4.339 4.340 -0.001 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