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 1t0p_1_A DATA FIRST_RESID 127 DATA SEQUENCE MGNVDLVFLF DGSMSLQPDE FQKILDFMKD VMKKLSNTSY QFAAVQFSTS DATA SEQUENCE YKTEFDFSDY VKWKDPDALL KHVKHMLLLT NTFGAINYVA TEVFREELGA DATA SEQUENCE RPDATKVLII ITDGEATDSG NIDAAKDIIR YIIGIGKHFQ TKESQETLHK DATA SEQUENCE FASKPASEFV cILDTFEcLK DLFT 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 127 M HA 0.000 nan 4.480 nan 0.000 0.227 127 M C 0.000 176.280 176.300 -0.034 0.000 1.140 127 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 127 M CB 0.000 32.614 32.600 0.022 0.000 1.302 128 G N 2.983 111.746 108.800 -0.061 0.000 2.621 128 G HA2 0.347 4.302 3.960 -0.009 0.000 0.271 128 G HA3 0.347 4.302 3.960 -0.009 0.000 0.271 128 G C -0.605 174.209 174.900 -0.143 0.000 1.236 128 G CA -0.713 44.335 45.100 -0.086 0.000 0.958 128 G HN 0.857 nan 8.290 nan 0.000 0.512 129 N N -1.776 116.832 118.700 -0.154 0.000 2.508 129 N HA 0.361 5.096 4.740 -0.009 0.000 0.264 129 N C -0.808 174.513 175.510 -0.315 0.000 1.216 129 N CA -0.197 52.725 53.050 -0.213 0.000 0.943 129 N CB 1.436 39.824 38.487 -0.166 0.000 1.113 129 N HN 0.144 nan 8.380 nan 0.000 0.447 130 V N 1.571 121.199 119.914 -0.476 0.000 2.525 130 V HA 0.199 4.313 4.120 -0.009 0.000 0.299 130 V C -1.027 174.789 176.094 -0.463 0.000 1.034 130 V CA -0.819 61.137 62.300 -0.574 0.000 0.863 130 V CB 1.803 32.956 31.823 -1.117 0.000 0.999 130 V HN 0.608 nan 8.190 nan 0.000 0.423 131 D N 4.351 124.589 120.400 -0.270 0.000 2.373 131 D HA 0.514 5.149 4.640 -0.009 0.000 0.227 131 D C -0.555 175.834 176.300 0.149 0.000 1.091 131 D CA 0.078 53.987 54.000 -0.151 0.000 0.840 131 D CB 2.049 42.685 40.800 -0.273 0.000 1.060 131 D HN 0.431 nan 8.370 nan 0.000 0.502 132 L N 2.621 123.908 121.223 0.108 0.000 2.322 132 L HA 0.540 4.875 4.340 -0.009 0.000 0.281 132 L C -1.244 175.669 176.870 0.071 0.000 1.014 132 L CA -0.717 54.186 54.840 0.105 0.000 0.815 132 L CB 1.560 43.622 42.059 0.006 0.000 1.247 132 L HN 0.027 nan 8.230 nan 0.000 0.421 133 V N 4.896 124.805 119.914 -0.010 0.000 2.448 133 V HA 0.378 4.492 4.120 -0.009 0.000 0.295 133 V C -0.579 175.437 176.094 -0.130 0.000 1.025 133 V CA -0.376 61.833 62.300 -0.151 0.000 0.859 133 V CB 1.464 33.129 31.823 -0.265 0.000 0.988 133 V HN 0.471 nan 8.190 nan 0.000 0.431 134 F N 5.355 125.339 119.950 0.056 0.000 2.404 134 F HA 0.484 5.007 4.527 -0.007 0.000 0.358 134 F C -0.014 175.913 175.800 0.211 0.000 1.120 134 F CA -0.442 57.641 58.000 0.138 0.000 1.144 134 F CB 1.271 40.323 39.000 0.086 0.000 1.133 134 F HN 0.294 nan 8.300 nan 0.000 0.495 135 L N 7.607 129.059 121.223 0.382 0.000 2.283 135 L HA 0.489 4.824 4.340 -0.009 0.000 0.281 135 L C -0.967 176.232 176.870 0.547 0.000 1.033 135 L CA -0.702 54.335 54.840 0.329 0.000 0.848 135 L CB -0.337 41.771 42.059 0.082 0.000 1.226 135 L HN 0.351 nan 8.230 nan 0.000 0.429 136 F N 1.296 121.461 119.950 0.359 0.000 2.443 136 F HA 0.540 5.064 4.527 -0.005 0.000 0.335 136 F C 0.106 175.885 175.800 -0.035 0.000 1.104 136 F CA -1.321 56.812 58.000 0.222 0.000 1.013 136 F CB 0.565 39.603 39.000 0.064 0.000 1.136 136 F HN 0.375 nan 8.300 nan 0.000 0.470 137 D N 2.432 122.732 120.400 -0.166 0.000 2.346 137 D HA 0.199 4.834 4.640 -0.009 0.000 0.260 137 D C 0.746 176.938 176.300 -0.179 0.000 1.252 137 D CA 0.297 53.885 54.000 -0.686 0.000 0.895 137 D CB 1.337 41.982 40.800 -0.259 0.000 1.097 137 D HN 0.932 nan 8.370 nan 0.000 0.489 138 G N 2.400 111.015 108.800 -0.310 0.000 3.605 138 G HA2 0.074 4.029 3.960 -0.009 0.000 0.277 138 G HA3 0.074 4.029 3.960 -0.009 0.000 0.277 138 G C 0.614 175.491 174.900 -0.038 0.000 1.093 138 G CA -0.109 44.974 45.100 -0.029 0.000 0.821 138 G HN 0.477 nan 8.290 nan 0.000 0.532 139 S N -0.736 114.910 115.700 -0.089 0.000 2.600 139 S HA 0.264 4.729 4.470 -0.009 0.000 0.265 139 S C 1.521 176.098 174.600 -0.038 0.000 1.325 139 S CA -0.301 57.858 58.200 -0.068 0.000 1.002 139 S CB 1.232 64.410 63.200 -0.037 0.000 0.921 139 S HN 0.020 nan 8.310 nan 0.000 0.554 140 M N 2.208 121.758 119.600 -0.084 0.000 2.358 140 M HA -0.066 4.408 4.480 -0.009 0.000 0.264 140 M C 1.954 178.259 176.300 0.008 0.000 1.064 140 M CA 1.903 57.148 55.300 -0.092 0.000 1.093 140 M CB -1.034 31.516 32.600 -0.083 0.000 1.401 140 M HN 0.894 nan 8.290 nan 0.000 0.440 141 S N -0.793 114.949 115.700 0.069 0.000 2.507 141 S HA 0.040 4.504 4.470 -0.009 0.000 0.235 141 S C 0.651 175.345 174.600 0.157 0.000 0.988 141 S CA 0.132 58.426 58.200 0.156 0.000 0.944 141 S CB -0.774 62.564 63.200 0.230 0.000 0.762 141 S HN 0.494 nan 8.310 nan 0.000 0.526 142 L N 2.074 123.382 121.223 0.141 0.000 2.295 142 L HA 0.386 4.721 4.340 -0.009 0.000 0.285 142 L C 0.233 177.204 176.870 0.169 0.000 1.035 142 L CA -0.718 54.213 54.840 0.152 0.000 0.806 142 L CB 1.412 43.579 42.059 0.180 0.000 1.214 142 L HN 0.200 nan 8.230 nan 0.000 0.426 143 Q N 3.754 123.626 119.800 0.119 0.000 2.454 143 Q HA 0.050 4.385 4.340 -0.009 0.000 0.247 143 Q C -1.570 174.532 176.000 0.169 0.000 1.028 143 Q CA -1.434 54.436 55.803 0.110 0.000 0.910 143 Q CB 0.498 29.272 28.738 0.061 0.000 1.276 143 Q HN 0.355 nan 8.270 nan 0.000 0.489 144 P HA -0.241 nan 4.420 nan 0.000 0.216 144 P C 0.654 178.039 177.300 0.142 0.000 1.150 144 P CA 1.597 64.811 63.100 0.189 0.000 0.843 144 P CB 0.086 31.862 31.700 0.126 0.000 0.787 145 D N -0.190 120.262 120.400 0.086 0.000 2.178 145 D HA -0.177 4.457 4.640 -0.009 0.000 0.202 145 D C 1.524 177.844 176.300 0.034 0.000 0.974 145 D CA 1.212 55.241 54.000 0.048 0.000 0.841 145 D CB -0.799 40.017 40.800 0.027 0.000 0.953 145 D HN 0.254 nan 8.370 nan 0.000 0.478 146 E N -0.533 119.699 120.200 0.053 0.000 2.107 146 E HA -0.084 4.261 4.350 -0.009 0.000 0.191 146 E C 1.827 178.443 176.600 0.027 0.000 0.982 146 E CA 0.451 56.868 56.400 0.029 0.000 0.809 146 E CB -0.299 29.427 29.700 0.044 0.000 0.756 146 E HN 0.222 nan 8.360 nan 0.000 0.459 147 F N 1.997 121.878 119.950 -0.115 0.000 2.134 147 F HA -0.220 4.303 4.527 -0.007 0.000 0.299 147 F C 2.455 178.145 175.800 -0.183 0.000 1.097 147 F CA 1.581 59.444 58.000 -0.228 0.000 1.264 147 F CB -0.038 38.623 39.000 -0.565 0.000 1.001 147 F HN -0.075 nan 8.300 nan 0.000 0.479 148 Q N 0.865 120.616 119.800 -0.082 0.000 2.167 148 Q HA -0.166 4.169 4.340 -0.009 0.000 0.202 148 Q C 2.029 177.910 176.000 -0.198 0.000 0.970 148 Q CA 1.774 57.481 55.803 -0.159 0.000 0.855 148 Q CB -0.266 28.445 28.738 -0.044 0.000 0.911 148 Q HN 0.386 nan 8.270 nan 0.000 0.438 149 K N -0.383 119.932 120.400 -0.141 0.000 2.148 149 K HA -0.054 4.260 4.320 -0.009 0.000 0.204 149 K C 1.982 178.484 176.600 -0.164 0.000 1.050 149 K CA 1.228 57.442 56.287 -0.122 0.000 0.942 149 K CB -0.089 32.360 32.500 -0.085 0.000 0.724 149 K HN 0.286 nan 8.250 nan 0.000 0.446 150 I N 1.077 121.500 120.570 -0.246 0.000 2.202 150 I HA -0.290 3.875 4.170 -0.009 0.000 0.242 150 I C 2.163 178.041 176.117 -0.399 0.000 1.091 150 I CA 1.184 62.316 61.300 -0.279 0.000 1.368 150 I CB -0.264 37.546 38.000 -0.316 0.000 1.058 150 I HN 0.116 nan 8.210 nan 0.000 0.410 151 L N 0.352 121.228 121.223 -0.578 0.000 2.012 151 L HA -0.261 4.074 4.340 -0.009 0.000 0.210 151 L C 2.202 178.821 176.870 -0.419 0.000 1.073 151 L CA 1.374 55.850 54.840 -0.606 0.000 0.748 151 L CB -0.752 40.963 42.059 -0.574 0.000 0.891 151 L HN 0.275 nan 8.230 nan 0.000 0.431 152 D N -0.411 119.815 120.400 -0.290 0.000 2.144 152 D HA -0.213 4.421 4.640 -0.009 0.000 0.199 152 D C 1.891 178.062 176.300 -0.216 0.000 0.984 152 D CA 1.155 55.024 54.000 -0.218 0.000 0.834 152 D CB -0.219 40.497 40.800 -0.141 0.000 0.955 152 D HN 0.232 nan 8.370 nan 0.000 0.465 153 F N 1.182 120.925 119.950 -0.344 0.000 2.102 153 F HA -0.132 4.389 4.527 -0.010 0.000 0.298 153 F C 2.322 177.838 175.800 -0.473 0.000 1.105 153 F CA 1.273 59.053 58.000 -0.366 0.000 1.239 153 F CB -0.266 38.551 39.000 -0.305 0.000 0.991 153 F HN -0.176 nan 8.300 nan 0.000 0.474 154 M N 0.159 119.375 119.600 -0.639 0.000 2.159 154 M HA -0.223 4.252 4.480 -0.009 0.000 0.263 154 M C 2.064 177.821 176.300 -0.906 0.000 1.063 154 M CA 1.828 56.459 55.300 -1.114 0.000 1.110 154 M CB -0.481 31.412 32.600 -1.180 0.000 1.374 154 M HN 0.081 nan 8.290 nan 0.000 0.411 155 K N -0.006 120.030 120.400 -0.607 0.000 2.057 155 K HA -0.173 4.142 4.320 -0.009 0.000 0.206 155 K C 1.647 178.007 176.600 -0.399 0.000 1.050 155 K CA 1.476 57.497 56.287 -0.443 0.000 0.935 155 K CB -0.207 32.099 32.500 -0.322 0.000 0.715 155 K HN 0.185 nan 8.250 nan 0.000 0.439 156 D N 0.415 120.565 120.400 -0.417 0.000 2.117 156 D HA -0.112 4.523 4.640 -0.009 0.000 0.198 156 D C 1.758 177.822 176.300 -0.392 0.000 0.982 156 D CA 0.707 54.495 54.000 -0.354 0.000 0.828 156 D CB 0.121 40.724 40.800 -0.329 0.000 0.967 156 D HN -0.124 nan 8.370 nan 0.000 0.464 157 V N 0.447 120.008 119.914 -0.589 0.000 2.343 157 V HA -0.255 3.860 4.120 -0.009 0.000 0.247 157 V C 2.566 178.478 176.094 -0.303 0.000 1.051 157 V CA 1.569 63.599 62.300 -0.450 0.000 1.036 157 V CB -0.440 31.034 31.823 -0.580 0.000 0.654 157 V HN 0.307 nan 8.190 nan 0.000 0.451 158 M N -0.805 118.514 119.600 -0.469 0.000 2.159 158 M HA -0.188 4.287 4.480 -0.009 0.000 0.263 158 M C 2.267 178.448 176.300 -0.198 0.000 1.063 158 M CA 1.744 56.711 55.300 -0.556 0.000 1.110 158 M CB -0.430 31.745 32.600 -0.708 0.000 1.374 158 M HN 0.249 nan 8.290 nan 0.000 0.411 159 K N 0.129 120.433 120.400 -0.161 0.000 2.097 159 K HA -0.149 4.166 4.320 -0.009 0.000 0.206 159 K C 1.865 178.469 176.600 0.007 0.000 1.049 159 K CA 1.129 57.382 56.287 -0.057 0.000 0.933 159 K CB -0.041 32.407 32.500 -0.086 0.000 0.717 159 K HN 0.028 nan 8.250 nan 0.000 0.442 160 K N 0.691 121.096 120.400 0.008 0.000 2.288 160 K HA 0.031 4.346 4.320 -0.009 0.000 0.201 160 K C 1.249 177.988 176.600 0.232 0.000 1.048 160 K CA 0.728 57.085 56.287 0.117 0.000 0.956 160 K CB 0.231 32.800 32.500 0.115 0.000 0.746 160 K HN 0.069 nan 8.250 nan 0.000 0.461 161 L N 0.920 122.231 121.223 0.147 0.000 2.741 161 L HA 0.162 4.497 4.340 -0.009 0.000 0.237 161 L C 0.044 177.067 176.870 0.255 0.000 1.178 161 L CA -0.424 54.489 54.840 0.121 0.000 0.973 161 L CB 0.060 42.123 42.059 0.007 0.000 1.255 161 L HN 0.027 nan 8.230 nan 0.000 0.498 162 S N -0.785 115.056 115.700 0.234 0.000 2.585 162 S HA 0.029 4.493 4.470 -0.009 0.000 0.273 162 S C 0.905 175.637 174.600 0.220 0.000 1.339 162 S CA -0.314 58.056 58.200 0.283 0.000 1.028 162 S CB 0.821 64.136 63.200 0.193 0.000 0.906 162 S HN 0.548 nan 8.310 nan 0.000 0.528 163 N N 0.300 119.132 118.700 0.221 0.000 2.740 163 N HA -0.204 4.531 4.740 -0.009 0.000 0.248 163 N C -0.114 175.489 175.510 0.155 0.000 1.062 163 N CA 0.931 54.075 53.050 0.156 0.000 0.704 163 N CB -1.429 37.123 38.487 0.108 0.000 0.968 163 N HN 1.090 nan 8.380 nan 0.000 0.547 164 T N -4.231 110.440 114.554 0.195 0.000 2.645 164 T HA 0.455 4.799 4.350 -0.009 0.000 0.273 164 T C 1.200 176.000 174.700 0.167 0.000 0.960 164 T CA 0.124 62.334 62.100 0.183 0.000 1.051 164 T CB 0.980 69.981 68.868 0.222 0.000 1.366 164 T HN 0.171 nan 8.240 nan 0.000 0.536 165 S N -1.341 114.445 115.700 0.144 0.000 2.607 165 S HA 0.146 4.610 4.470 -0.009 0.000 0.224 165 S C -0.162 174.381 174.600 -0.095 0.000 0.969 165 S CA -0.339 57.868 58.200 0.012 0.000 0.927 165 S CB -1.015 62.149 63.200 -0.060 0.000 0.772 165 S HN 0.583 nan 8.310 nan 0.000 0.533 166 Y N 2.319 122.535 120.300 -0.139 0.000 2.299 166 Y HA 0.548 5.094 4.550 -0.006 0.000 0.326 166 Y C 0.806 176.431 175.900 -0.458 0.000 1.164 166 Y CA -0.566 57.313 58.100 -0.370 0.000 1.234 166 Y CB 0.787 38.957 38.460 -0.482 0.000 1.219 166 Y HN 0.249 nan 8.280 nan 0.000 0.497 167 Q N 2.899 122.401 119.800 -0.496 0.000 2.397 167 Q HA 0.539 4.874 4.340 -0.009 0.000 0.275 167 Q C -1.645 174.065 176.000 -0.483 0.000 1.090 167 Q CA -0.834 54.796 55.803 -0.288 0.000 0.809 167 Q CB 2.713 31.521 28.738 0.118 0.000 1.362 167 Q HN 0.557 nan 8.270 nan 0.000 0.431 168 F N 0.145 120.107 119.950 0.020 0.000 2.598 168 F HA 0.883 5.406 4.527 -0.006 0.000 0.327 168 F C -0.092 175.673 175.800 -0.059 0.000 1.057 168 F CA -0.930 57.116 58.000 0.076 0.000 0.957 168 F CB 1.943 40.951 39.000 0.013 0.000 1.278 168 F HN 0.585 nan 8.300 nan 0.000 0.484 169 A N 0.591 123.251 122.820 -0.266 0.000 2.594 169 A HA 0.914 5.229 4.320 -0.009 0.000 0.295 169 A C -1.863 175.252 177.584 -0.783 0.000 1.071 169 A CA -0.559 50.925 52.037 -0.922 0.000 0.685 169 A CB 1.379 19.531 19.000 -1.414 0.000 1.285 169 A HN 1.244 nan 8.150 nan 0.000 0.405 170 A N 0.589 122.758 122.820 -1.087 0.000 2.393 170 A HA 0.759 5.074 4.320 -0.009 0.000 0.306 170 A C -1.304 176.224 177.584 -0.093 0.000 1.050 170 A CA -0.512 51.309 52.037 -0.361 0.000 0.724 170 A CB 1.575 20.407 19.000 -0.280 0.000 1.248 170 A HN 1.552 nan 8.150 nan 0.000 0.424 171 V N 2.441 122.429 119.914 0.124 0.000 2.577 171 V HA 0.410 4.525 4.120 -0.009 0.000 0.303 171 V C -0.136 175.839 176.094 -0.198 0.000 1.042 171 V CA -0.488 61.840 62.300 0.046 0.000 0.872 171 V CB 1.609 33.481 31.823 0.081 0.000 0.998 171 V HN 0.988 nan 8.190 nan 0.000 0.423 172 Q N 4.296 123.837 119.800 -0.432 0.000 2.243 172 Q HA 0.631 4.966 4.340 -0.009 0.000 0.252 172 Q C -1.395 174.476 176.000 -0.214 0.000 0.909 172 Q CA -0.521 54.748 55.803 -0.890 0.000 0.922 172 Q CB 1.441 29.749 28.738 -0.718 0.000 1.215 172 Q HN 0.732 nan 8.270 nan 0.000 0.427 173 F N 1.110 120.899 119.950 -0.269 0.000 2.551 173 F HA 0.789 5.311 4.527 -0.009 0.000 0.316 173 F C -0.409 175.397 175.800 0.010 0.000 1.089 173 F CA -0.636 57.366 58.000 0.002 0.000 0.915 173 F CB 1.910 40.947 39.000 0.061 0.000 1.186 173 F HN 0.508 nan 8.300 nan 0.000 0.456 174 S N 1.132 116.901 115.700 0.115 0.000 4.135 174 S HA 0.220 4.684 4.470 -0.009 0.000 0.190 174 S C 1.017 175.662 174.600 0.076 0.000 1.236 174 S CA 0.605 58.803 58.200 -0.003 0.000 1.194 174 S CB 0.487 63.627 63.200 -0.100 0.000 1.975 174 S HN 0.766 nan 8.310 nan 0.000 0.727 175 T N 1.954 116.478 114.554 -0.050 0.000 2.851 175 T HA 0.305 4.649 4.350 -0.009 0.000 0.262 175 T C 0.628 175.147 174.700 -0.301 0.000 1.043 175 T CA 0.956 63.002 62.100 -0.090 0.000 1.140 175 T CB -0.184 68.626 68.868 -0.097 0.000 0.872 175 T HN 0.373 nan 8.240 nan 0.000 0.446 176 S N -0.334 115.128 115.700 -0.397 0.000 2.766 176 S HA 0.679 5.143 4.470 -0.009 0.000 0.307 176 S C -1.519 172.633 174.600 -0.746 0.000 1.121 176 S CA -0.784 56.975 58.200 -0.735 0.000 0.980 176 S CB 0.786 63.743 63.200 -0.404 0.000 1.159 176 S HN 0.257 nan 8.310 nan 0.000 0.546 177 Y N 0.816 120.945 120.300 -0.284 0.000 2.446 177 Y HA 0.662 5.207 4.550 -0.009 0.000 0.345 177 Y C 0.012 175.663 175.900 -0.415 0.000 0.984 177 Y CA -1.180 56.652 58.100 -0.448 0.000 1.058 177 Y CB 1.123 39.016 38.460 -0.945 0.000 1.220 177 Y HN 0.454 nan 8.280 nan 0.000 0.455 178 K N 1.184 121.526 120.400 -0.096 0.000 2.541 178 K HA 0.426 4.741 4.320 -0.009 0.000 0.250 178 K C -1.268 175.380 176.600 0.081 0.000 0.950 178 K CA -0.459 55.826 56.287 -0.004 0.000 0.805 178 K CB 1.249 33.757 32.500 0.014 0.000 1.166 178 K HN 0.734 nan 8.250 nan 0.000 0.430 179 T N 4.280 118.931 114.554 0.162 0.000 2.743 179 T HA 0.046 4.391 4.350 -0.009 0.000 0.290 179 T C 0.958 175.727 174.700 0.115 0.000 0.908 179 T CA -0.269 61.906 62.100 0.125 0.000 1.092 179 T CB 0.743 69.678 68.868 0.113 0.000 0.882 179 T HN 0.512 nan 8.240 nan 0.000 0.531 180 E N 2.306 122.593 120.200 0.144 0.000 2.152 180 E HA 0.034 4.378 4.350 -0.009 0.000 0.192 180 E C 0.356 177.174 176.600 0.364 0.000 0.983 180 E CA 0.863 57.464 56.400 0.334 0.000 0.818 180 E CB 0.083 30.034 29.700 0.418 0.000 0.758 180 E HN 0.787 nan 8.360 nan 0.000 0.467 181 F N -0.156 119.859 119.950 0.107 0.000 2.688 181 F HA 0.371 4.893 4.527 -0.008 0.000 0.308 181 F C -1.451 174.331 175.800 -0.030 0.000 1.117 181 F CA -1.703 56.316 58.000 0.032 0.000 0.976 181 F CB 0.865 39.884 39.000 0.031 0.000 1.291 181 F HN -0.270 nan 8.300 nan 0.000 0.439 182 D N 1.727 122.202 120.400 0.125 0.000 2.569 182 D HA 0.392 5.026 4.640 -0.009 0.000 0.266 182 D C 0.572 176.914 176.300 0.071 0.000 1.164 182 D CA -0.639 53.298 54.000 -0.106 0.000 1.071 182 D CB 0.357 41.134 40.800 -0.039 0.000 1.183 182 D HN 0.353 nan 8.370 nan 0.000 0.613 183 F N -0.106 119.958 119.950 0.190 0.000 2.126 183 F HA -0.130 4.391 4.527 -0.009 0.000 0.299 183 F C 2.657 178.627 175.800 0.282 0.000 1.096 183 F CA 1.355 59.501 58.000 0.244 0.000 1.255 183 F CB -0.861 38.212 39.000 0.122 0.000 0.997 183 F HN 0.203 nan 8.300 nan 0.000 0.479 184 S N -0.373 115.549 115.700 0.371 0.000 2.382 184 S HA -0.178 4.287 4.470 -0.009 0.000 0.228 184 S C 1.687 176.458 174.600 0.285 0.000 1.027 184 S CA 1.345 59.711 58.200 0.277 0.000 0.991 184 S CB -0.361 62.961 63.200 0.204 0.000 0.823 184 S HN 0.373 nan 8.310 nan 0.000 0.469 185 D N 0.066 120.654 120.400 0.312 0.000 2.117 185 D HA -0.100 4.535 4.640 -0.009 0.000 0.197 185 D C 1.652 178.148 176.300 0.327 0.000 0.987 185 D CA 0.993 55.181 54.000 0.313 0.000 0.829 185 D CB -0.283 40.670 40.800 0.256 0.000 0.961 185 D HN 0.454 nan 8.370 nan 0.000 0.460 186 Y N 1.903 122.379 120.300 0.293 0.000 2.145 186 Y HA -0.213 4.331 4.550 -0.011 0.000 0.286 186 Y C 2.264 178.315 175.900 0.252 0.000 1.145 186 Y CA 1.031 59.288 58.100 0.263 0.000 1.148 186 Y CB -0.417 38.303 38.460 0.434 0.000 0.981 186 Y HN -0.235 nan 8.280 nan 0.000 0.507 187 V N 0.920 120.934 119.914 0.166 0.000 2.332 187 V HA -0.318 3.797 4.120 -0.009 0.000 0.248 187 V C 2.428 178.516 176.094 -0.010 0.000 1.055 187 V CA 2.393 64.725 62.300 0.053 0.000 1.038 187 V CB -0.687 31.227 31.823 0.152 0.000 0.651 187 V HN 0.363 nan 8.190 nan 0.000 0.450 188 K N -1.586 118.859 120.400 0.075 0.000 2.062 188 K HA -0.168 4.146 4.320 -0.009 0.000 0.205 188 K C 1.943 178.493 176.600 -0.083 0.000 1.051 188 K CA 1.658 57.959 56.287 0.023 0.000 0.941 188 K CB -0.128 32.441 32.500 0.115 0.000 0.719 188 K HN 0.500 nan 8.250 nan 0.000 0.440 189 W N 0.616 121.835 121.300 -0.135 0.000 2.574 189 W HA 0.219 4.872 4.660 -0.012 0.000 0.282 189 W C 0.200 176.582 176.519 -0.229 0.000 1.197 189 W CA 0.113 57.365 57.345 -0.155 0.000 1.376 189 W CB 0.367 29.743 29.460 -0.141 0.000 1.091 189 W HN -0.078 nan 8.180 nan 0.000 0.569 190 K N 1.048 121.329 120.400 -0.198 0.000 3.012 190 K HA -0.247 4.068 4.320 -0.009 0.000 0.259 190 K C -0.835 175.703 176.600 -0.103 0.000 0.989 190 K CA 1.094 57.134 56.287 -0.411 0.000 0.728 190 K CB -1.336 30.993 32.500 -0.286 0.000 1.260 190 K HN 0.072 nan 8.250 nan 0.000 0.480 191 D N -1.015 119.379 120.400 -0.009 0.000 2.358 191 D HA 0.207 4.841 4.640 -0.009 0.000 0.253 191 D C -2.097 174.161 176.300 -0.070 0.000 1.288 191 D CA -2.270 51.742 54.000 0.021 0.000 0.950 191 D CB 1.606 42.480 40.800 0.125 0.000 1.197 191 D HN -0.233 nan 8.370 nan 0.000 0.550 192 P HA -0.095 nan 4.420 nan 0.000 0.215 192 P C 0.831 177.995 177.300 -0.226 0.000 1.153 192 P CA 0.884 63.854 63.100 -0.217 0.000 0.853 192 P CB 0.516 32.087 31.700 -0.214 0.000 0.788 193 D N -0.603 119.703 120.400 -0.157 0.000 2.104 193 D HA -0.143 4.492 4.640 -0.009 0.000 0.194 193 D C 2.011 178.232 176.300 -0.131 0.000 0.994 193 D CA 1.732 55.650 54.000 -0.137 0.000 0.830 193 D CB -0.856 39.891 40.800 -0.089 0.000 0.959 193 D HN 0.078 nan 8.370 nan 0.000 0.452 194 A N 0.622 123.378 122.820 -0.105 0.000 1.930 194 A HA -0.080 4.235 4.320 -0.009 0.000 0.217 194 A C 2.401 179.796 177.584 -0.315 0.000 1.175 194 A CA 0.783 52.739 52.037 -0.136 0.000 0.627 194 A CB -0.717 18.306 19.000 0.038 0.000 0.815 194 A HN 0.196 nan 8.150 nan 0.000 0.443 195 L N -1.137 119.857 121.223 -0.382 0.000 2.201 195 L HA -0.036 4.298 4.340 -0.009 0.000 0.212 195 L C 1.850 178.629 176.870 -0.151 0.000 1.105 195 L CA 0.745 55.302 54.840 -0.472 0.000 0.775 195 L CB -0.215 41.296 42.059 -0.914 0.000 0.913 195 L HN 0.331 nan 8.230 nan 0.000 0.440 196 L N -1.164 119.957 121.223 -0.170 0.000 2.693 196 L HA 0.052 4.387 4.340 -0.009 0.000 0.235 196 L C 2.190 178.930 176.870 -0.216 0.000 1.127 196 L CA -0.002 54.740 54.840 -0.163 0.000 0.914 196 L CB -0.011 41.913 42.059 -0.225 0.000 1.193 196 L HN 0.106 nan 8.230 nan 0.000 0.502 197 K N 0.659 120.982 120.400 -0.127 0.000 2.103 197 K HA -0.229 4.085 4.320 -0.009 0.000 0.207 197 K C 2.160 178.723 176.600 -0.063 0.000 1.048 197 K CA 1.668 57.903 56.287 -0.088 0.000 0.930 197 K CB -0.042 32.429 32.500 -0.048 0.000 0.716 197 K HN 0.520 nan 8.250 nan 0.000 0.444 198 H N -0.668 118.381 119.070 -0.035 0.000 2.524 198 H HA 0.031 4.581 4.556 -0.009 0.000 0.282 198 H C 0.271 175.632 175.328 0.055 0.000 1.016 198 H CA 0.175 56.225 56.048 0.003 0.000 1.270 198 H CB -0.750 29.006 29.762 -0.010 0.000 1.394 198 H HN -0.122 nan 8.280 nan 0.000 0.568 199 V N 2.372 121.928 119.914 -0.596 0.000 2.625 199 V HA -0.123 3.992 4.120 -0.009 0.000 0.305 199 V C 0.647 176.779 176.094 0.064 0.000 1.055 199 V CA 0.818 62.975 62.300 -0.238 0.000 1.209 199 V CB 0.116 31.878 31.823 -0.101 0.000 0.877 199 V HN 0.376 nan 8.190 nan 0.000 0.489 200 K N 4.251 124.731 120.400 0.133 0.000 2.323 200 K HA 0.318 4.633 4.320 -0.009 0.000 0.259 200 K C -0.135 176.535 176.600 0.117 0.000 0.947 200 K CA -0.770 55.593 56.287 0.127 0.000 0.819 200 K CB 0.846 33.394 32.500 0.080 0.000 1.109 200 K HN 0.890 nan 8.250 nan 0.000 0.429 201 H N 5.302 124.282 119.070 -0.151 0.000 3.091 201 H HA -0.010 4.542 4.556 -0.008 0.000 0.289 201 H C 1.088 176.205 175.328 -0.351 0.000 0.995 201 H CA -0.078 55.608 56.048 -0.604 0.000 1.461 201 H CB 0.682 29.960 29.762 -0.806 0.000 1.510 201 H HN 0.652 nan 8.280 nan 0.000 0.546 202 M N 4.322 123.842 119.600 -0.132 0.000 2.086 202 M HA -0.146 4.328 4.480 -0.009 0.000 0.261 202 M C 1.054 177.200 176.300 -0.256 0.000 1.067 202 M CA 1.181 56.386 55.300 -0.157 0.000 1.116 202 M CB 0.057 32.584 32.600 -0.121 0.000 1.348 202 M HN 0.730 nan 8.290 nan 0.000 0.407 203 L N 0.278 121.255 121.223 -0.409 0.000 3.608 203 L HA -0.253 4.082 4.340 -0.009 0.000 0.422 203 L C -0.136 176.598 176.870 -0.227 0.000 1.260 203 L CA -0.231 54.345 54.840 -0.440 0.000 0.889 203 L CB -2.073 39.694 42.059 -0.487 0.000 1.821 203 L HN 0.318 nan 8.230 nan 0.000 0.884 204 L N -1.755 119.370 121.223 -0.163 0.000 2.876 204 L HA 0.558 4.893 4.340 -0.009 0.000 0.227 204 L C 0.835 177.669 176.870 -0.060 0.000 2.036 204 L CA -1.069 53.710 54.840 -0.102 0.000 2.532 204 L CB 0.256 42.259 42.059 -0.094 0.000 2.567 204 L HN -0.033 nan 8.230 nan 0.000 0.601 205 L N -0.646 120.560 121.223 -0.028 0.000 2.540 205 L HA 0.281 4.616 4.340 -0.009 0.000 0.215 205 L C -0.207 176.701 176.870 0.064 0.000 1.204 205 L CA -0.121 54.731 54.840 0.020 0.000 0.841 205 L CB 0.247 42.326 42.059 0.033 0.000 1.420 205 L HN 0.470 nan 8.230 nan 0.000 0.519 206 T N 0.119 114.754 114.554 0.135 0.000 3.401 206 T HA 0.218 4.562 4.350 -0.009 0.000 0.341 206 T C -0.271 174.633 174.700 0.340 0.000 1.674 206 T CA -0.487 61.761 62.100 0.247 0.000 1.600 206 T CB -0.397 68.609 68.868 0.229 0.000 0.974 206 T HN 0.300 nan 8.240 nan 0.000 0.672 207 N N 2.008 120.930 118.700 0.369 0.000 3.124 207 N HA 0.101 4.836 4.740 -0.009 0.000 0.284 207 N C 1.277 176.966 175.510 0.297 0.000 1.209 207 N CA -0.053 53.210 53.050 0.355 0.000 1.149 207 N CB 0.780 39.461 38.487 0.323 0.000 1.434 207 N HN 0.407 nan 8.380 nan 0.000 0.529 208 T N -0.590 114.050 114.554 0.144 0.000 2.821 208 T HA -0.065 4.280 4.350 -0.009 0.000 0.267 208 T C 1.578 175.964 174.700 -0.524 0.000 1.046 208 T CA 0.994 62.841 62.100 -0.423 0.000 1.139 208 T CB -0.204 68.340 68.868 -0.541 0.000 0.871 208 T HN 0.324 nan 8.240 nan 0.000 0.454 209 F N 1.789 121.651 119.950 -0.147 0.000 2.095 209 F HA 0.029 4.551 4.527 -0.008 0.000 0.298 209 F C 2.813 178.541 175.800 -0.119 0.000 1.104 209 F CA 1.235 59.202 58.000 -0.054 0.000 1.232 209 F CB -0.971 38.107 39.000 0.130 0.000 0.987 209 F HN 0.240 nan 8.300 nan 0.000 0.475 210 G N -0.692 108.202 108.800 0.155 0.000 2.432 210 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.219 210 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.219 210 G C 1.841 176.491 174.900 -0.417 0.000 1.135 210 G CA 0.776 45.929 45.100 0.087 0.000 0.767 210 G HN 0.466 nan 8.290 nan 0.000 0.550 211 A N 0.872 123.192 122.820 -0.834 0.000 1.902 211 A HA 0.044 4.359 4.320 -0.009 0.000 0.217 211 A C 2.377 179.568 177.584 -0.655 0.000 1.181 211 A CA 1.263 52.522 52.037 -1.296 0.000 0.623 211 A CB -0.344 17.948 19.000 -1.181 0.000 0.818 211 A HN 0.374 nan 8.150 nan 0.000 0.443 212 I N -0.036 120.221 120.570 -0.522 0.000 2.315 212 I HA -0.238 3.926 4.170 -0.009 0.000 0.248 212 I C 2.196 178.221 176.117 -0.154 0.000 1.117 212 I CA 1.017 62.120 61.300 -0.327 0.000 1.404 212 I CB -0.430 37.354 38.000 -0.359 0.000 1.071 212 I HN 0.375 nan 8.210 nan 0.000 0.419 213 N N 0.251 118.882 118.700 -0.116 0.000 2.188 213 N HA -0.221 4.514 4.740 -0.009 0.000 0.184 213 N C 1.935 177.446 175.510 0.003 0.000 1.018 213 N CA 1.289 54.328 53.050 -0.019 0.000 0.858 213 N CB -0.219 38.289 38.487 0.035 0.000 0.989 213 N HN 0.373 nan 8.380 nan 0.000 0.426 214 Y N 2.219 122.416 120.300 -0.173 0.000 2.181 214 Y HA -0.180 4.365 4.550 -0.009 0.000 0.288 214 Y C 2.288 178.139 175.900 -0.082 0.000 1.146 214 Y CA 1.218 59.251 58.100 -0.112 0.000 1.164 214 Y CB -0.388 37.954 38.460 -0.197 0.000 0.982 214 Y HN -0.237 nan 8.280 nan 0.000 0.515 215 V N 0.595 120.477 119.914 -0.053 0.000 2.295 215 V HA -0.335 3.780 4.120 -0.009 0.000 0.246 215 V C 2.720 178.824 176.094 0.017 0.000 1.049 215 V CA 1.874 64.119 62.300 -0.091 0.000 1.024 215 V CB -1.594 30.211 31.823 -0.031 0.000 0.648 215 V HN 0.587 nan 8.190 nan 0.000 0.447 216 A N 0.452 123.320 122.820 0.080 0.000 1.908 216 A HA -0.248 4.067 4.320 -0.009 0.000 0.218 216 A C 2.418 180.053 177.584 0.085 0.000 1.181 216 A CA 2.831 54.952 52.037 0.140 0.000 0.627 216 A CB -0.751 18.277 19.000 0.047 0.000 0.818 216 A HN 0.661 nan 8.150 nan 0.000 0.445 217 T N -4.615 109.935 114.554 -0.008 0.000 3.023 217 T HA 0.139 4.484 4.350 -0.009 0.000 0.249 217 T C 1.207 175.851 174.700 -0.093 0.000 1.050 217 T CA 0.802 62.885 62.100 -0.028 0.000 1.088 217 T CB 0.152 69.009 68.868 -0.018 0.000 0.946 217 T HN 0.322 nan 8.240 nan 0.000 0.480 218 E N 0.756 120.801 120.200 -0.258 0.000 2.473 218 E HA 0.284 4.629 4.350 -0.009 0.000 0.204 218 E C 1.809 178.202 176.600 -0.346 0.000 0.994 218 E CA 0.242 56.412 56.400 -0.383 0.000 0.945 218 E CB 0.766 29.990 29.700 -0.793 0.000 0.990 218 E HN 0.445 nan 8.360 nan 0.000 0.493 219 V N -0.297 119.442 119.914 -0.291 0.000 2.908 219 V HA 0.102 4.216 4.120 -0.009 0.000 0.240 219 V C 0.571 176.633 176.094 -0.054 0.000 1.117 219 V CA 0.295 62.450 62.300 -0.241 0.000 1.133 219 V CB -0.053 31.543 31.823 -0.379 0.000 0.857 219 V HN 0.018 nan 8.190 nan 0.000 0.478 220 F N 3.260 123.257 119.950 0.077 0.000 2.678 220 F HA 0.387 4.908 4.527 -0.009 0.000 0.358 220 F C 0.833 176.652 175.800 0.033 0.000 1.256 220 F CA 0.189 58.254 58.000 0.109 0.000 1.278 220 F CB -0.636 38.378 39.000 0.023 0.000 1.681 220 F HN -0.003 nan 8.300 nan 0.000 0.661 221 R N 0.858 121.475 120.500 0.195 0.000 2.628 221 R HA 0.168 4.503 4.340 -0.009 0.000 0.288 221 R C 1.013 177.372 176.300 0.097 0.000 0.980 221 R CA -0.752 55.413 56.100 0.108 0.000 0.891 221 R CB 1.838 32.177 30.300 0.065 0.000 1.188 221 R HN 0.375 nan 8.270 nan 0.000 0.450 222 E N 1.696 121.928 120.200 0.053 0.000 2.160 222 E HA -0.236 4.109 4.350 -0.009 0.000 0.195 222 E C 0.442 177.077 176.600 0.058 0.000 0.991 222 E CA 1.636 58.058 56.400 0.037 0.000 0.810 222 E CB 0.359 30.068 29.700 0.015 0.000 0.742 222 E HN 0.519 nan 8.360 nan 0.000 0.466 223 E N -0.033 120.203 120.200 0.060 0.000 2.265 223 E HA -0.115 4.230 4.350 -0.009 0.000 0.196 223 E C 1.362 178.014 176.600 0.088 0.000 0.996 223 E CA 0.761 57.198 56.400 0.062 0.000 0.832 223 E CB 0.079 29.808 29.700 0.048 0.000 0.756 223 E HN 0.333 nan 8.360 nan 0.000 0.491 224 L N -1.251 120.044 121.223 0.120 0.000 2.700 224 L HA 0.320 4.655 4.340 -0.009 0.000 0.234 224 L C 1.089 178.118 176.870 0.264 0.000 1.156 224 L CA 0.286 55.223 54.840 0.163 0.000 0.946 224 L CB 0.259 42.403 42.059 0.141 0.000 1.216 224 L HN 0.339 nan 8.230 nan 0.000 0.493 225 G N 0.048 108.975 108.800 0.212 0.000 2.179 225 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.220 225 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.220 225 G C 0.453 175.398 174.900 0.076 0.000 0.990 225 G CA -0.115 45.113 45.100 0.213 0.000 0.646 225 G HN 0.440 nan 8.290 nan 0.000 0.517 226 A N 0.264 123.081 122.820 -0.005 0.000 2.483 226 A HA 0.664 4.979 4.320 -0.009 0.000 0.238 226 A C 0.692 178.158 177.584 -0.196 0.000 1.070 226 A CA 0.393 52.221 52.037 -0.349 0.000 0.770 226 A CB 0.207 19.112 19.000 -0.158 0.000 1.008 226 A HN 0.517 nan 8.150 nan 0.000 0.497 227 R N 2.551 122.899 120.500 -0.253 0.000 2.265 227 R HA 0.302 4.637 4.340 -0.009 0.000 0.328 227 R C -2.115 174.103 176.300 -0.136 0.000 0.969 227 R CA -1.618 54.388 56.100 -0.156 0.000 0.832 227 R CB 1.081 31.285 30.300 -0.160 0.000 1.139 227 R HN 0.469 nan 8.270 nan 0.000 0.457 228 P HA -0.247 nan 4.420 nan 0.000 0.217 228 P C 0.580 177.820 177.300 -0.100 0.000 1.148 228 P CA 1.329 64.377 63.100 -0.087 0.000 0.828 228 P CB 0.204 31.867 31.700 -0.060 0.000 0.783 229 D N -0.961 119.380 120.400 -0.098 0.000 2.277 229 D HA -0.013 4.622 4.640 -0.009 0.000 0.208 229 D C 0.760 176.986 176.300 -0.123 0.000 0.962 229 D CA 0.115 54.056 54.000 -0.097 0.000 0.865 229 D CB -0.415 40.337 40.800 -0.081 0.000 0.939 229 D HN 0.034 nan 8.370 nan 0.000 0.510 230 A N 1.001 123.730 122.820 -0.152 0.000 2.445 230 A HA 0.297 4.612 4.320 -0.009 0.000 0.242 230 A C 0.345 177.810 177.584 -0.198 0.000 1.075 230 A CA -0.078 51.847 52.037 -0.187 0.000 0.777 230 A CB 0.210 19.075 19.000 -0.225 0.000 1.013 230 A HN 0.127 nan 8.150 nan 0.000 0.493 231 T N 2.917 117.350 114.554 -0.202 0.000 2.851 231 T HA 0.246 4.591 4.350 -0.009 0.000 0.298 231 T C 0.128 174.699 174.700 -0.215 0.000 0.977 231 T CA 0.171 62.157 62.100 -0.190 0.000 1.126 231 T CB 0.197 68.971 68.868 -0.157 0.000 0.916 231 T HN 0.536 nan 8.240 nan 0.000 0.529 232 K N 2.531 122.767 120.400 -0.273 0.000 2.227 232 K HA 0.570 4.884 4.320 -0.009 0.000 0.280 232 K C -0.828 175.683 176.600 -0.148 0.000 1.041 232 K CA -0.610 55.453 56.287 -0.372 0.000 0.905 232 K CB 1.232 33.180 32.500 -0.921 0.000 1.068 232 K HN 0.267 nan 8.250 nan 0.000 0.470 233 V N 3.922 123.883 119.914 0.078 0.000 2.735 233 V HA 0.383 4.498 4.120 -0.009 0.000 0.310 233 V C -1.197 175.051 176.094 0.255 0.000 1.061 233 V CA -1.046 61.352 62.300 0.162 0.000 0.913 233 V CB 1.898 33.830 31.823 0.182 0.000 1.005 233 V HN 0.505 nan 8.190 nan 0.000 0.428 234 L N 5.383 126.740 121.223 0.224 0.000 2.356 234 L HA 0.651 4.986 4.340 -0.009 0.000 0.277 234 L C -0.742 176.256 176.870 0.214 0.000 0.996 234 L CA -0.165 54.788 54.840 0.189 0.000 0.822 234 L CB 1.517 43.666 42.059 0.151 0.000 1.256 234 L HN 0.554 nan 8.230 nan 0.000 0.413 235 I N 6.582 127.238 120.570 0.144 0.000 2.359 235 I HA 0.359 4.524 4.170 -0.009 0.000 0.284 235 I C -0.488 175.796 176.117 0.279 0.000 1.018 235 I CA -0.333 61.106 61.300 0.232 0.000 1.173 235 I CB 1.072 39.164 38.000 0.153 0.000 1.326 235 I HN 0.468 nan 8.210 nan 0.000 0.462 236 I N 7.527 128.256 120.570 0.265 0.000 2.297 236 I HA 0.332 4.496 4.170 -0.009 0.000 0.291 236 I C -0.103 176.185 176.117 0.285 0.000 1.033 236 I CA -0.325 61.121 61.300 0.245 0.000 1.253 236 I CB 0.731 38.801 38.000 0.116 0.000 1.396 236 I HN 0.387 nan 8.210 nan 0.000 0.476 237 I N 6.147 126.915 120.570 0.329 0.000 2.307 237 I HA 0.438 4.603 4.170 -0.009 0.000 0.289 237 I C 0.265 176.521 176.117 0.232 0.000 1.021 237 I CA 0.092 61.524 61.300 0.221 0.000 1.224 237 I CB 1.353 39.477 38.000 0.205 0.000 1.376 237 I HN 0.574 nan 8.210 nan 0.000 0.470 238 T N 2.273 116.929 114.554 0.169 0.000 2.718 238 T HA 0.144 4.489 4.350 -0.009 0.000 0.306 238 T C -0.589 174.229 174.700 0.196 0.000 1.485 238 T CA -0.554 61.676 62.100 0.217 0.000 0.997 238 T CB 1.408 70.508 68.868 0.386 0.000 1.504 238 T HN 0.696 nan 8.240 nan 0.000 0.497 239 D N -0.299 120.261 120.400 0.266 0.000 2.339 239 D HA 0.312 4.947 4.640 -0.009 0.000 0.217 239 D C 1.510 178.109 176.300 0.497 0.000 1.050 239 D CA 0.989 55.209 54.000 0.367 0.000 0.856 239 D CB -0.285 40.705 40.800 0.316 0.000 0.922 239 D HN 1.234 nan 8.370 nan 0.000 0.518 240 G N -0.118 108.955 108.800 0.455 0.000 2.225 240 G HA2 -0.308 3.647 3.960 -0.009 0.000 0.254 240 G HA3 -0.308 3.647 3.960 -0.009 0.000 0.254 240 G C 0.104 175.201 174.900 0.327 0.000 0.988 240 G CA 0.160 45.510 45.100 0.416 0.000 0.625 240 G HN 0.464 nan 8.290 nan 0.000 0.527 241 E N 0.399 120.772 120.200 0.288 0.000 2.374 241 E HA 0.583 4.928 4.350 -0.009 0.000 0.260 241 E C 0.241 177.019 176.600 0.296 0.000 1.101 241 E CA 0.297 56.833 56.400 0.226 0.000 0.907 241 E CB 1.272 31.058 29.700 0.143 0.000 1.014 241 E HN 0.943 nan 8.360 nan 0.000 0.427 242 A N 0.711 123.699 122.820 0.281 0.000 2.437 242 A HA 0.316 4.631 4.320 -0.009 0.000 0.293 242 A C 0.198 177.945 177.584 0.272 0.000 1.038 242 A CA -0.691 51.560 52.037 0.356 0.000 0.708 242 A CB 1.148 20.482 19.000 0.557 0.000 1.251 242 A HN 0.641 nan 8.150 nan 0.000 0.409 243 T N -1.593 113.105 114.554 0.241 0.000 3.086 243 T HA 0.230 4.574 4.350 -0.009 0.000 0.250 243 T C 0.296 175.091 174.700 0.157 0.000 1.074 243 T CA 0.787 62.985 62.100 0.162 0.000 0.988 243 T CB -0.480 68.461 68.868 0.122 0.000 0.988 243 T HN 0.759 nan 8.240 nan 0.000 0.530 244 D N 1.292 121.832 120.400 0.234 0.000 2.689 244 D HA 0.659 5.294 4.640 -0.009 0.000 0.255 244 D C -0.280 176.052 176.300 0.053 0.000 1.113 244 D CA -0.697 53.402 54.000 0.166 0.000 1.115 244 D CB 1.363 42.287 40.800 0.208 0.000 1.334 244 D HN 0.293 nan 8.370 nan 0.000 0.621 245 S N -3.112 112.471 115.700 -0.195 0.000 2.776 245 S HA 0.870 5.334 4.470 -0.009 0.000 0.292 245 S C 0.292 174.471 174.600 -0.703 0.000 1.187 245 S CA -0.146 57.618 58.200 -0.727 0.000 0.834 245 S CB 1.491 64.459 63.200 -0.388 0.000 1.199 245 S HN 1.584 nan 8.310 nan 0.000 0.514 246 G N 0.770 109.117 108.800 -0.755 0.000 2.225 246 G HA2 0.166 4.121 3.960 -0.009 0.000 0.203 246 G HA3 0.166 4.121 3.960 -0.009 0.000 0.203 246 G C -1.679 173.135 174.900 -0.143 0.000 1.335 246 G CA -0.190 44.731 45.100 -0.299 0.000 1.183 246 G HN 1.668 nan 8.290 nan 0.000 0.488 247 N N -0.605 118.181 118.700 0.144 0.000 2.732 247 N HA 0.564 5.299 4.740 -0.009 0.000 0.259 247 N C -0.080 175.609 175.510 0.299 0.000 1.402 247 N CA -0.330 52.880 53.050 0.266 0.000 0.829 247 N CB 2.084 40.645 38.487 0.122 0.000 1.495 247 N HN 1.366 nan 8.380 nan 0.000 0.511 248 I N -2.860 117.850 120.570 0.234 0.000 3.424 248 I HA 0.372 4.537 4.170 -0.009 0.000 0.339 248 I C -0.422 175.736 176.117 0.067 0.000 1.549 248 I CA -0.528 60.854 61.300 0.137 0.000 1.049 248 I CB 0.205 38.273 38.000 0.112 0.000 1.439 248 I HN 0.148 nan 8.210 nan 0.000 0.500 249 D N 2.693 123.130 120.400 0.061 0.000 2.182 249 D HA -0.148 4.486 4.640 -0.009 0.000 0.201 249 D C 2.281 178.585 176.300 0.007 0.000 0.986 249 D CA 1.679 55.695 54.000 0.027 0.000 0.847 249 D CB 0.251 41.066 40.800 0.025 0.000 0.942 249 D HN 0.626 nan 8.370 nan 0.000 0.467 250 A N 0.449 123.277 122.820 0.014 0.000 2.070 250 A HA 0.080 4.394 4.320 -0.009 0.000 0.220 250 A C 1.937 179.509 177.584 -0.020 0.000 1.159 250 A CA 1.535 53.571 52.037 -0.000 0.000 0.656 250 A CB -0.127 18.881 19.000 0.013 0.000 0.800 250 A HN 0.202 nan 8.150 nan 0.000 0.453 251 A N -0.052 122.755 122.820 -0.021 0.000 2.574 251 A HA 0.312 4.626 4.320 -0.009 0.000 0.283 251 A C 1.486 179.028 177.584 -0.070 0.000 1.270 251 A CA 0.426 52.435 52.037 -0.047 0.000 0.945 251 A CB -0.384 18.596 19.000 -0.033 0.000 1.127 251 A HN 0.615 nan 8.150 nan 0.000 0.522 252 K N -0.512 119.851 120.400 -0.062 0.000 2.280 252 K HA -0.100 4.215 4.320 -0.009 0.000 0.202 252 K C -0.137 176.402 176.600 -0.102 0.000 1.047 252 K CA 1.535 57.779 56.287 -0.072 0.000 0.942 252 K CB -0.036 32.433 32.500 -0.051 0.000 0.739 252 K HN 0.154 nan 8.250 nan 0.000 0.457 253 D N 0.834 121.163 120.400 -0.118 0.000 2.342 253 D HA 0.201 4.836 4.640 -0.009 0.000 0.221 253 D C -0.126 176.059 176.300 -0.191 0.000 1.101 253 D CA 0.136 54.050 54.000 -0.144 0.000 0.837 253 D CB 0.246 40.962 40.800 -0.140 0.000 0.938 253 D HN 0.269 nan 8.370 nan 0.000 0.508 254 I N 1.354 121.811 120.570 -0.188 0.000 2.378 254 I HA 0.258 4.423 4.170 -0.009 0.000 0.291 254 I C 0.366 176.383 176.117 -0.165 0.000 0.992 254 I CA -0.809 60.369 61.300 -0.203 0.000 1.154 254 I CB 2.162 40.056 38.000 -0.176 0.000 1.315 254 I HN -0.350 nan 8.210 nan 0.000 0.448 255 I N 6.674 127.160 120.570 -0.141 0.000 2.517 255 I HA 0.157 4.321 4.170 -0.009 0.000 0.285 255 I C 0.207 176.241 176.117 -0.139 0.000 1.106 255 I CA 0.063 61.246 61.300 -0.196 0.000 1.402 255 I CB 0.116 38.087 38.000 -0.048 0.000 1.399 255 I HN 0.466 nan 8.210 nan 0.000 0.535 256 R N 6.220 126.532 120.500 -0.313 0.000 2.360 256 R HA 0.485 4.820 4.340 -0.009 0.000 0.318 256 R C -1.441 174.782 176.300 -0.128 0.000 0.950 256 R CA -0.698 55.325 56.100 -0.128 0.000 0.837 256 R CB 1.319 31.562 30.300 -0.096 0.000 1.165 256 R HN 0.393 nan 8.270 nan 0.000 0.458 257 Y N 2.505 122.901 120.300 0.160 0.000 2.387 257 Y HA 0.418 4.964 4.550 -0.007 0.000 0.330 257 Y C 0.402 176.436 175.900 0.223 0.000 1.133 257 Y CA -0.917 57.346 58.100 0.272 0.000 1.152 257 Y CB 1.409 40.047 38.460 0.296 0.000 1.215 257 Y HN 0.272 nan 8.280 nan 0.000 0.466 258 I N 5.008 125.815 120.570 0.395 0.000 2.389 258 I HA 0.260 4.425 4.170 -0.009 0.000 0.288 258 I C -0.869 175.417 176.117 0.281 0.000 0.999 258 I CA -0.707 60.789 61.300 0.326 0.000 1.129 258 I CB 1.409 39.619 38.000 0.350 0.000 1.288 258 I HN 0.463 nan 8.210 nan 0.000 0.444 259 I N 5.643 126.319 120.570 0.178 0.000 2.359 259 I HA 0.327 4.492 4.170 -0.009 0.000 0.284 259 I C 0.817 176.798 176.117 -0.226 0.000 1.018 259 I CA -0.290 61.011 61.300 0.002 0.000 1.173 259 I CB 1.154 39.145 38.000 -0.015 0.000 1.326 259 I HN 0.524 nan 8.210 nan 0.000 0.462 260 G N 6.863 115.299 108.800 -0.606 0.000 2.415 260 G HA2 0.614 4.569 3.960 -0.009 0.000 0.269 260 G HA3 0.614 4.569 3.960 -0.009 0.000 0.269 260 G C -0.697 173.693 174.900 -0.850 0.000 1.209 260 G CA -0.258 44.005 45.100 -1.395 0.000 0.835 260 G HN 0.590 nan 8.290 nan 0.000 0.534 261 I N 0.530 120.790 120.570 -0.516 0.000 2.842 261 I HA 0.643 4.808 4.170 -0.009 0.000 0.297 261 I C -0.106 175.985 176.117 -0.045 0.000 1.380 261 I CA 0.156 61.320 61.300 -0.227 0.000 1.018 261 I CB 2.017 39.910 38.000 -0.178 0.000 1.311 261 I HN 1.360 nan 8.210 nan 0.000 0.439 262 G N 5.788 114.590 108.800 0.003 0.000 2.697 262 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.686 262 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.686 262 G C -0.034 174.902 174.900 0.060 0.000 1.179 262 G CA -0.106 45.019 45.100 0.041 0.000 0.765 262 G HN 1.093 nan 8.290 nan 0.000 0.649 263 K N -0.351 120.017 120.400 -0.053 0.000 2.209 263 K HA -0.122 4.192 4.320 -0.009 0.000 0.204 263 K C 1.393 177.967 176.600 -0.044 0.000 1.048 263 K CA 1.792 58.027 56.287 -0.086 0.000 0.940 263 K CB -0.070 32.314 32.500 -0.192 0.000 0.729 263 K HN 0.602 nan 8.250 nan 0.000 0.451 264 H N -0.508 118.642 119.070 0.134 0.000 2.547 264 H HA -0.001 4.550 4.556 -0.008 0.000 0.272 264 H C 1.523 176.950 175.328 0.166 0.000 0.989 264 H CA 0.467 56.591 56.048 0.127 0.000 1.214 264 H CB -0.219 29.614 29.762 0.119 0.000 1.389 264 H HN 0.257 nan 8.280 nan 0.000 0.577 265 F N 2.246 122.286 119.950 0.149 0.000 2.095 265 F HA -0.192 4.331 4.527 -0.007 0.000 0.298 265 F C 1.992 177.854 175.800 0.103 0.000 1.104 265 F CA 1.401 59.475 58.000 0.125 0.000 1.232 265 F CB 0.123 39.182 39.000 0.098 0.000 0.987 265 F HN 0.004 nan 8.300 nan 0.000 0.475 266 Q N 0.739 120.549 119.800 0.017 0.000 2.482 266 Q HA 0.022 4.357 4.340 -0.009 0.000 0.209 266 Q C 0.733 176.693 176.000 -0.067 0.000 0.961 266 Q CA 0.733 56.479 55.803 -0.095 0.000 0.945 266 Q CB -1.064 27.690 28.738 0.027 0.000 1.012 266 Q HN 0.502 nan 8.270 nan 0.000 0.515 267 T N -2.925 111.620 114.554 -0.016 0.000 2.860 267 T HA 0.137 4.481 4.350 -0.009 0.000 0.299 267 T C 1.150 175.818 174.700 -0.052 0.000 1.045 267 T CA -0.431 61.670 62.100 0.002 0.000 1.071 267 T CB 1.569 70.476 68.868 0.065 0.000 0.985 267 T HN 0.055 nan 8.240 nan 0.000 0.537 268 K N 0.630 121.004 120.400 -0.044 0.000 2.063 268 K HA -0.204 4.111 4.320 -0.009 0.000 0.208 268 K C 2.195 178.749 176.600 -0.077 0.000 1.048 268 K CA 1.745 57.990 56.287 -0.069 0.000 0.928 268 K CB -0.191 32.280 32.500 -0.049 0.000 0.713 268 K HN 0.867 nan 8.250 nan 0.000 0.442 269 E N 0.048 120.222 120.200 -0.043 0.000 2.058 269 E HA -0.182 4.163 4.350 -0.009 0.000 0.194 269 E C 1.847 178.427 176.600 -0.032 0.000 0.997 269 E CA 1.681 58.062 56.400 -0.033 0.000 0.801 269 E CB -0.018 29.674 29.700 -0.013 0.000 0.746 269 E HN 0.262 nan 8.360 nan 0.000 0.450 270 S N 0.616 116.305 115.700 -0.018 0.000 2.356 270 S HA -0.148 4.317 4.470 -0.009 0.000 0.223 270 S C 1.894 176.453 174.600 -0.068 0.000 1.032 270 S CA 0.997 59.200 58.200 0.005 0.000 1.005 270 S CB -0.181 63.046 63.200 0.045 0.000 0.867 270 S HN 0.301 nan 8.310 nan 0.000 0.449 271 Q N 1.061 120.761 119.800 -0.167 0.000 2.135 271 Q HA -0.117 4.218 4.340 -0.009 0.000 0.204 271 Q C 1.953 177.735 176.000 -0.362 0.000 0.981 271 Q CA 1.216 56.873 55.803 -0.244 0.000 0.856 271 Q CB -0.380 28.195 28.738 -0.272 0.000 0.902 271 Q HN 0.672 nan 8.270 nan 0.000 0.425 272 E N -0.326 119.706 120.200 -0.279 0.000 2.152 272 E HA -0.079 4.265 4.350 -0.009 0.000 0.192 272 E C 1.918 178.416 176.600 -0.170 0.000 0.983 272 E CA 1.217 57.458 56.400 -0.266 0.000 0.818 272 E CB 0.096 29.700 29.700 -0.161 0.000 0.758 272 E HN 0.304 nan 8.360 nan 0.000 0.467 273 T N 2.069 116.549 114.554 -0.122 0.000 2.770 273 T HA -0.118 4.226 4.350 -0.009 0.000 0.263 273 T C 2.015 176.510 174.700 -0.341 0.000 1.039 273 T CA 1.234 63.236 62.100 -0.163 0.000 1.142 273 T CB -0.243 68.616 68.868 -0.016 0.000 0.868 273 T HN 0.161 nan 8.240 nan 0.000 0.435 274 L N 0.141 121.324 121.223 -0.067 0.000 2.191 274 L HA 0.024 4.359 4.340 -0.009 0.000 0.212 274 L C 2.045 178.965 176.870 0.083 0.000 1.103 274 L CA 1.794 56.689 54.840 0.091 0.000 0.769 274 L CB -1.295 40.939 42.059 0.292 0.000 0.908 274 L HN 0.119 nan 8.230 nan 0.000 0.438 275 H N 0.852 119.847 119.070 -0.124 0.000 2.491 275 H HA 0.017 4.568 4.556 -0.009 0.000 0.290 275 H C 1.807 177.050 175.328 -0.142 0.000 1.050 275 H CA 1.249 57.246 56.048 -0.085 0.000 1.309 275 H CB -0.196 29.527 29.762 -0.064 0.000 1.392 275 H HN 0.498 nan 8.280 nan 0.000 0.554 276 K N -0.562 119.721 120.400 -0.195 0.000 2.432 276 K HA 0.006 4.320 4.320 -0.009 0.000 0.196 276 K C 0.563 177.006 176.600 -0.262 0.000 1.038 276 K CA 0.594 56.715 56.287 -0.276 0.000 0.986 276 K CB 0.334 32.598 32.500 -0.394 0.000 0.782 276 K HN 0.191 nan 8.250 nan 0.000 0.485 277 F N 0.579 120.482 119.950 -0.078 0.000 2.553 277 F HA 0.291 4.813 4.527 -0.009 0.000 0.282 277 F C 1.151 176.891 175.800 -0.100 0.000 1.089 277 F CA -1.080 56.840 58.000 -0.134 0.000 1.411 277 F CB -0.680 38.224 39.000 -0.160 0.000 1.125 277 F HN -0.229 nan 8.300 nan 0.000 0.610 278 A N 0.617 123.507 122.820 0.116 0.000 2.445 278 A HA 0.411 4.726 4.320 -0.009 0.000 0.242 278 A C 0.765 178.266 177.584 -0.138 0.000 1.075 278 A CA -0.140 51.904 52.037 0.012 0.000 0.777 278 A CB -0.112 18.922 19.000 0.055 0.000 1.013 278 A HN 0.164 nan 8.150 nan 0.000 0.493 279 S N 0.501 115.979 115.700 -0.370 0.000 2.589 279 S HA 0.251 4.716 4.470 -0.009 0.000 0.265 279 S C 0.238 174.620 174.600 -0.362 0.000 1.342 279 S CA -0.148 57.673 58.200 -0.631 0.000 1.005 279 S CB 0.373 62.685 63.200 -1.480 0.000 0.909 279 S HN 0.604 nan 8.310 nan 0.000 0.555 280 K N 2.044 122.311 120.400 -0.221 0.000 2.164 280 K HA 0.467 4.782 4.320 -0.009 0.000 0.258 280 K C -2.443 174.292 176.600 0.225 0.000 0.951 280 K CA -1.796 54.507 56.287 0.027 0.000 0.844 280 K CB 0.761 33.251 32.500 -0.018 0.000 1.099 280 K HN 0.402 nan 8.250 nan 0.000 0.435 281 P HA 0.089 nan 4.420 nan 0.000 0.277 281 P C -0.089 177.301 177.300 0.150 0.000 1.240 281 P CA -0.302 62.870 63.100 0.120 0.000 0.798 281 P CB 1.413 33.150 31.700 0.062 0.000 0.979 282 A N 2.320 125.148 122.820 0.014 0.000 1.978 282 A HA -0.175 4.140 4.320 -0.009 0.000 0.220 282 A C 2.200 179.798 177.584 0.023 0.000 1.170 282 A CA 2.125 54.140 52.037 -0.037 0.000 0.636 282 A CB -1.566 17.251 19.000 -0.305 0.000 0.810 282 A HN 0.694 nan 8.150 nan 0.000 0.448 283 S N -0.534 115.173 115.700 0.011 0.000 2.419 283 S HA -0.186 4.278 4.470 -0.009 0.000 0.233 283 S C 1.711 176.293 174.600 -0.029 0.000 1.016 283 S CA 1.433 59.639 58.200 0.009 0.000 0.974 283 S CB -0.232 62.971 63.200 0.005 0.000 0.786 283 S HN 0.749 nan 8.310 nan 0.000 0.492 284 E N -0.329 119.802 120.200 -0.114 0.000 2.307 284 E HA 0.135 4.479 4.350 -0.009 0.000 0.195 284 E C 0.572 176.860 176.600 -0.520 0.000 0.975 284 E CA 0.255 56.442 56.400 -0.355 0.000 0.878 284 E CB 0.115 29.462 29.700 -0.590 0.000 0.845 284 E HN 0.682 nan 8.360 nan 0.000 0.488 285 F N 0.179 120.127 119.950 -0.004 0.000 2.682 285 F HA 0.249 4.771 4.527 -0.009 0.000 0.308 285 F C -0.027 175.852 175.800 0.132 0.000 1.093 285 F CA -0.369 57.599 58.000 -0.053 0.000 1.244 285 F CB 1.480 40.305 39.000 -0.292 0.000 1.052 285 F HN -0.209 nan 8.300 nan 0.000 0.573 286 V N 0.898 120.967 119.914 0.258 0.000 2.487 286 V HA 0.559 4.673 4.120 -0.009 0.000 0.298 286 V C -0.151 176.102 176.094 0.264 0.000 1.028 286 V CA -1.190 61.281 62.300 0.285 0.000 0.860 286 V CB 1.361 33.334 31.823 0.250 0.000 0.991 286 V HN 0.351 nan 8.190 nan 0.000 0.427 287 c N 4.004 122.769 118.600 0.274 0.000 3.293 287 c HA 0.811 5.376 4.570 -0.009 0.000 0.362 287 c C -0.553 173.598 174.090 0.101 0.000 1.539 287 c CA -1.123 55.328 56.329 0.204 0.000 1.201 287 c CB 1.154 43.765 42.510 0.168 0.000 1.770 287 c HN 0.980 nan 8.230 nan 0.000 0.440 288 I N -0.156 120.437 120.570 0.038 0.000 2.577 288 I HA 0.516 4.680 4.170 -0.009 0.000 0.305 288 I C 0.969 177.017 176.117 -0.115 0.000 0.986 288 I CA -0.891 60.342 61.300 -0.112 0.000 1.189 288 I CB 1.428 39.398 38.000 -0.051 0.000 1.355 288 I HN 0.953 nan 8.210 nan 0.000 0.476 289 L N 2.098 123.167 121.223 -0.257 0.000 2.083 289 L HA -0.175 4.160 4.340 -0.009 0.000 0.209 289 L C 1.936 178.755 176.870 -0.084 0.000 1.083 289 L CA 2.048 56.660 54.840 -0.381 0.000 0.752 289 L CB -0.282 41.467 42.059 -0.517 0.000 0.899 289 L HN 0.967 nan 8.230 nan 0.000 0.433 290 D N -1.139 119.243 120.400 -0.031 0.000 2.149 290 D HA -0.208 4.427 4.640 -0.009 0.000 0.198 290 D C 1.859 178.218 176.300 0.098 0.000 0.990 290 D CA 1.918 55.951 54.000 0.054 0.000 0.839 290 D CB 0.164 40.965 40.800 0.002 0.000 0.948 290 D HN 0.552 nan 8.370 nan 0.000 0.460 291 T N -3.023 111.520 114.554 -0.018 0.000 2.959 291 T HA 0.060 4.405 4.350 -0.009 0.000 0.254 291 T C 1.111 175.365 174.700 -0.744 0.000 1.003 291 T CA 0.209 62.102 62.100 -0.346 0.000 0.950 291 T CB -0.776 67.959 68.868 -0.220 0.000 1.090 291 T HN 0.288 nan 8.240 nan 0.000 0.503 292 F N 2.187 122.168 119.950 0.051 0.000 2.926 292 F HA -0.225 4.294 4.527 -0.013 0.000 0.236 292 F C 0.637 176.504 175.800 0.112 0.000 1.013 292 F CA 0.058 58.130 58.000 0.120 0.000 0.826 292 F CB -2.580 36.609 39.000 0.314 0.000 0.695 292 F HN 0.125 nan 8.300 nan 0.000 0.810 293 E N 0.887 121.059 120.200 -0.046 0.000 2.118 293 E HA -0.218 4.126 4.350 -0.009 0.000 0.195 293 E C 2.384 179.032 176.600 0.079 0.000 0.992 293 E CA 1.721 58.100 56.400 -0.036 0.000 0.804 293 E CB -0.682 28.990 29.700 -0.047 0.000 0.741 293 E HN 0.910 nan 8.360 nan 0.000 0.458 294 c N -0.241 118.443 118.600 0.139 0.000 2.449 294 c HA 0.112 4.676 4.570 -0.009 0.000 0.283 294 c C 2.382 176.595 174.090 0.204 0.000 1.453 294 c CA -0.164 56.272 56.329 0.178 0.000 1.779 294 c CB -1.321 41.329 42.510 0.233 0.000 1.779 294 c HN 0.216 nan 8.230 nan 0.000 0.546 295 L N 0.191 121.536 121.223 0.204 0.000 2.529 295 L HA 0.091 4.426 4.340 -0.009 0.000 0.223 295 L C 2.567 179.599 176.870 0.270 0.000 1.113 295 L CA 0.618 55.537 54.840 0.132 0.000 0.861 295 L CB -0.475 41.730 42.059 0.243 0.000 1.012 295 L HN 0.310 nan 8.230 nan 0.000 0.461 296 K N -0.006 120.560 120.400 0.277 0.000 2.360 296 K HA -0.179 4.135 4.320 -0.009 0.000 0.201 296 K C 1.371 178.159 176.600 0.314 0.000 1.046 296 K CA 0.851 57.314 56.287 0.293 0.000 0.945 296 K CB -0.041 32.527 32.500 0.113 0.000 0.750 296 K HN 0.216 nan 8.250 nan 0.000 0.464 297 D N 0.928 121.458 120.400 0.216 0.000 2.312 297 D HA -0.054 4.580 4.640 -0.009 0.000 0.211 297 D C 1.530 177.938 176.300 0.181 0.000 0.964 297 D CA 0.602 54.708 54.000 0.178 0.000 0.877 297 D CB 0.221 41.104 40.800 0.139 0.000 0.924 297 D HN 0.194 nan 8.370 nan 0.000 0.515 298 L N -0.458 120.850 121.223 0.142 0.000 2.456 298 L HA -0.090 4.244 4.340 -0.009 0.000 0.224 298 L C 1.633 178.380 176.870 -0.205 0.000 1.148 298 L CA 0.482 55.302 54.840 -0.033 0.000 0.825 298 L CB -0.247 41.642 42.059 -0.283 0.000 0.937 298 L HN 0.004 nan 8.230 nan 0.000 0.450 299 F N -0.950 119.026 119.950 0.044 0.000 2.656 299 F HA 0.016 4.539 4.527 -0.007 0.000 0.291 299 F C 1.961 177.801 175.800 0.066 0.000 1.122 299 F CA -0.055 57.967 58.000 0.036 0.000 1.427 299 F CB -0.245 38.762 39.000 0.012 0.000 1.125 299 F HN 0.007 nan 8.300 nan 0.000 0.583 300 T N 0.000 114.690 114.554 0.226 0.000 3.816 300 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 300 T CA 0.000 62.191 62.100 0.151 0.000 1.349 300 T CB 0.000 68.941 68.868 0.122 0.000 0.612 300 T HN 0.000 nan 8.240 nan 0.000 0.658