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 1ifv_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVFAFEDEHP SAVAQAKLFK ALTKDSDDII PKVIEQIQSV EIVEGNGGPG DATA SEQUENCE TVKKITASHG GHTSYVLHKI DAIDEASFEY NYSIVGGTGL DESLEKITFE DATA SEQUENCE SKLLSGPDGG SIGKIKVKFH TKGDVLSDAV REEAKARGTG LFKAVEGYVL DATA SEQUENCE ANPNY 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.661 174.900 -0.398 0.000 0.946 1 G CA 0.000 44.910 45.100 -0.318 0.000 0.502 2 V N 0.519 120.065 119.914 -0.614 0.000 2.443 2 V HA 0.588 4.706 4.120 -0.002 0.000 0.293 2 V C -1.216 174.513 176.094 -0.609 0.000 1.021 2 V CA -0.548 61.429 62.300 -0.539 0.000 0.848 2 V CB 0.987 32.495 31.823 -0.525 0.000 0.998 2 V HN 0.531 nan 8.190 nan 0.000 0.424 3 F N 3.133 123.016 119.950 -0.112 0.000 2.411 3 F HA 0.797 5.323 4.527 -0.002 0.000 0.352 3 F C 0.520 176.194 175.800 -0.209 0.000 1.123 3 F CA -0.586 57.324 58.000 -0.151 0.000 1.044 3 F CB 1.780 40.791 39.000 0.019 0.000 1.135 3 F HN 0.530 nan 8.300 nan 0.000 0.461 4 A N 4.344 126.959 122.820 -0.341 0.000 2.318 4 A HA 0.842 5.161 4.320 -0.002 0.000 0.317 4 A C -1.443 175.748 177.584 -0.654 0.000 1.159 4 A CA -0.450 51.384 52.037 -0.340 0.000 0.799 4 A CB 0.380 19.239 19.000 -0.234 0.000 1.194 4 A HN 0.591 nan 8.150 nan 0.000 0.479 5 F N 0.537 120.528 119.950 0.069 0.000 2.532 5 F HA 0.616 5.142 4.527 -0.002 0.000 0.321 5 F C 0.367 176.175 175.800 0.013 0.000 1.089 5 F CA -0.376 57.658 58.000 0.057 0.000 0.926 5 F CB 2.278 41.342 39.000 0.107 0.000 1.168 5 F HN 0.663 nan 8.300 nan 0.000 0.459 6 E N 1.398 121.685 120.200 0.144 0.000 2.266 6 E HA 0.506 4.855 4.350 -0.002 0.000 0.268 6 E C -1.908 174.717 176.600 0.041 0.000 0.879 6 E CA -0.711 55.725 56.400 0.060 0.000 0.762 6 E CB 2.053 31.758 29.700 0.007 0.000 1.199 6 E HN 0.681 nan 8.360 nan 0.000 0.422 7 D N 1.510 121.901 120.400 -0.015 0.000 2.661 7 D HA 0.285 4.923 4.640 -0.002 0.000 0.228 7 D C -1.310 174.840 176.300 -0.250 0.000 1.183 7 D CA -0.514 53.411 54.000 -0.125 0.000 0.844 7 D CB 1.785 42.511 40.800 -0.123 0.000 1.555 7 D HN 0.203 nan 8.370 nan 0.000 0.453 8 E N 0.457 120.450 120.200 -0.345 0.000 2.212 8 E HA 0.397 4.746 4.350 -0.002 0.000 0.268 8 E C -0.937 175.379 176.600 -0.474 0.000 0.902 8 E CA -0.853 55.367 56.400 -0.300 0.000 0.779 8 E CB 1.497 31.119 29.700 -0.129 0.000 1.172 8 E HN 0.375 nan 8.360 nan 0.000 0.409 9 H N 2.517 121.570 119.070 -0.027 0.000 2.991 9 H HA 0.278 4.832 4.556 -0.002 0.000 0.304 9 H C -2.488 172.903 175.328 0.105 0.000 1.040 9 H CA -2.038 54.033 56.048 0.039 0.000 1.410 9 H CB 1.301 31.076 29.762 0.021 0.000 1.529 9 H HN 0.228 nan 8.280 nan 0.000 0.509 10 P HA 0.098 nan 4.420 nan 0.000 0.271 10 P C -0.135 177.267 177.300 0.171 0.000 1.218 10 P CA 0.013 63.197 63.100 0.141 0.000 0.780 10 P CB 1.083 32.837 31.700 0.091 0.000 0.901 11 S N 0.999 116.782 115.700 0.138 0.000 2.579 11 S HA 0.641 5.110 4.470 -0.002 0.000 0.272 11 S C 0.176 174.817 174.600 0.068 0.000 1.141 11 S CA -0.216 58.054 58.200 0.115 0.000 0.843 11 S CB 1.109 64.397 63.200 0.146 0.000 1.122 11 S HN 0.275 nan 8.310 nan 0.000 0.468 12 A N 1.968 124.815 122.820 0.046 0.000 2.267 12 A HA 0.458 4.777 4.320 -0.002 0.000 0.213 12 A C 0.365 177.962 177.584 0.020 0.000 1.192 12 A CA 0.190 52.245 52.037 0.029 0.000 0.851 12 A CB -0.290 18.724 19.000 0.022 0.000 0.881 12 A HN 0.747 nan 8.150 nan 0.000 0.494 13 V N 1.092 121.019 119.914 0.021 0.000 2.637 13 V HA 0.427 4.546 4.120 -0.002 0.000 0.296 13 V C 0.953 177.051 176.094 0.007 0.000 1.046 13 V CA -0.409 61.900 62.300 0.015 0.000 1.066 13 V CB 0.563 32.393 31.823 0.011 0.000 0.968 13 V HN 0.461 nan 8.190 nan 0.000 0.483 14 A N 3.495 126.314 122.820 -0.001 0.000 2.407 14 A HA 0.240 4.559 4.320 -0.002 0.000 0.248 14 A C 1.159 178.699 177.584 -0.075 0.000 1.082 14 A CA -0.177 51.841 52.037 -0.032 0.000 0.785 14 A CB 0.153 19.143 19.000 -0.017 0.000 1.020 14 A HN 0.968 nan 8.150 nan 0.000 0.489 15 Q N 1.516 121.200 119.800 -0.193 0.000 2.062 15 Q HA -0.299 4.040 4.340 -0.002 0.000 0.209 15 Q C 2.311 178.088 176.000 -0.373 0.000 0.996 15 Q CA 2.261 57.805 55.803 -0.431 0.000 0.859 15 Q CB -0.406 27.777 28.738 -0.924 0.000 0.920 15 Q HN 0.938 nan 8.270 nan 0.000 0.415 16 A N 0.884 123.581 122.820 -0.206 0.000 1.972 16 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 16 A C 1.985 179.679 177.584 0.183 0.000 1.169 16 A CA 1.593 53.718 52.037 0.145 0.000 0.635 16 A CB -0.356 18.763 19.000 0.197 0.000 0.810 16 A HN 0.217 nan 8.150 nan 0.000 0.446 17 K N -0.986 119.473 120.400 0.099 0.000 2.031 17 K HA -0.034 4.284 4.320 -0.002 0.000 0.205 17 K C 1.894 178.581 176.600 0.144 0.000 1.049 17 K CA 1.171 57.529 56.287 0.118 0.000 0.939 17 K CB -0.223 32.328 32.500 0.087 0.000 0.717 17 K HN 0.343 nan 8.250 nan 0.000 0.438 18 L N 0.673 121.957 121.223 0.102 0.000 2.093 18 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 18 L C 1.921 178.868 176.870 0.127 0.000 1.085 18 L CA 1.496 56.384 54.840 0.079 0.000 0.755 18 L CB -0.609 41.482 42.059 0.052 0.000 0.904 18 L HN 0.147 nan 8.230 nan 0.000 0.435 19 F N 0.704 120.684 119.950 0.050 0.000 2.102 19 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 19 F C 2.588 178.426 175.800 0.063 0.000 1.105 19 F CA 2.219 60.286 58.000 0.111 0.000 1.239 19 F CB -0.371 38.802 39.000 0.288 0.000 0.991 19 F HN 0.158 nan 8.300 nan 0.000 0.474 20 K N 0.374 120.872 120.400 0.164 0.000 2.032 20 K HA -0.218 4.100 4.320 -0.002 0.000 0.209 20 K C 2.228 178.811 176.600 -0.028 0.000 1.048 20 K CA 1.577 57.895 56.287 0.051 0.000 0.927 20 K CB -0.576 32.004 32.500 0.133 0.000 0.712 20 K HN 0.280 nan 8.250 nan 0.000 0.441 21 A N 1.525 124.374 122.820 0.048 0.000 1.873 21 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 21 A C 2.227 179.701 177.584 -0.183 0.000 1.193 21 A CA 1.794 53.822 52.037 -0.015 0.000 0.629 21 A CB -0.827 18.155 19.000 -0.029 0.000 0.826 21 A HN 0.380 nan 8.150 nan 0.000 0.447 22 L N -0.452 120.626 121.223 -0.243 0.000 2.083 22 L HA -0.163 4.175 4.340 -0.002 0.000 0.209 22 L C 2.831 179.321 176.870 -0.633 0.000 1.083 22 L CA 1.901 56.526 54.840 -0.358 0.000 0.752 22 L CB -0.594 41.295 42.059 -0.283 0.000 0.899 22 L HN 0.703 nan 8.230 nan 0.000 0.433 23 T N -5.118 108.999 114.554 -0.727 0.000 3.037 23 T HA 0.057 4.406 4.350 -0.002 0.000 0.251 23 T C 1.707 176.188 174.700 -0.365 0.000 1.079 23 T CA 0.033 61.686 62.100 -0.745 0.000 1.067 23 T CB 0.314 68.654 68.868 -0.881 0.000 0.948 23 T HN 0.179 nan 8.240 nan 0.000 0.496 24 K N 0.413 120.665 120.400 -0.247 0.000 2.367 24 K HA 0.164 4.483 4.320 -0.002 0.000 0.198 24 K C 0.726 177.269 176.600 -0.093 0.000 1.132 24 K CA 0.547 56.759 56.287 -0.126 0.000 0.941 24 K CB 0.665 33.127 32.500 -0.063 0.000 1.052 24 K HN 0.201 nan 8.250 nan 0.000 0.507 25 D N 0.430 120.772 120.400 -0.096 0.000 2.398 25 D HA 0.004 4.642 4.640 -0.002 0.000 0.210 25 D C 1.360 177.542 176.300 -0.197 0.000 1.094 25 D CA 0.295 54.236 54.000 -0.098 0.000 0.839 25 D CB 0.783 41.580 40.800 -0.005 0.000 0.963 25 D HN 0.044 nan 8.370 nan 0.000 0.506 26 S N 0.747 116.320 115.700 -0.212 0.000 2.419 26 S HA -0.176 4.293 4.470 -0.002 0.000 0.233 26 S C 1.451 175.926 174.600 -0.208 0.000 1.016 26 S CA 0.879 58.941 58.200 -0.231 0.000 0.974 26 S CB -0.050 63.028 63.200 -0.204 0.000 0.786 26 S HN -0.044 nan 8.310 nan 0.000 0.492 27 D N 2.010 122.309 120.400 -0.170 0.000 2.178 27 D HA -0.049 4.589 4.640 -0.002 0.000 0.201 27 D C 1.514 177.721 176.300 -0.155 0.000 0.980 27 D CA 1.208 55.120 54.000 -0.147 0.000 0.842 27 D CB -0.319 40.413 40.800 -0.112 0.000 0.948 27 D HN 0.466 nan 8.370 nan 0.000 0.472 28 D N -0.309 119.986 120.400 -0.174 0.000 2.162 28 D HA 0.038 4.676 4.640 -0.002 0.000 0.205 28 D C 2.364 178.502 176.300 -0.270 0.000 0.964 28 D CA 0.187 54.078 54.000 -0.182 0.000 0.847 28 D CB 0.102 40.812 40.800 -0.150 0.000 0.988 28 D HN 0.241 nan 8.370 nan 0.000 0.480 29 I N 1.171 121.499 120.570 -0.403 0.000 2.133 29 I HA -0.212 3.957 4.170 -0.002 0.000 0.238 29 I C 2.522 178.416 176.117 -0.372 0.000 1.074 29 I CA 0.754 61.693 61.300 -0.603 0.000 1.342 29 I CB -0.228 37.288 38.000 -0.808 0.000 1.053 29 I HN -0.104 nan 8.210 nan 0.000 0.404 30 I N 0.847 121.252 120.570 -0.275 0.000 2.145 30 I HA -0.256 3.913 4.170 -0.002 0.000 0.244 30 I C -0.515 175.514 176.117 -0.148 0.000 1.075 30 I CA 1.901 63.088 61.300 -0.189 0.000 1.332 30 I CB -1.602 36.302 38.000 -0.160 0.000 1.033 30 I HN 0.206 nan 8.210 nan 0.000 0.410 31 P HA -0.095 nan 4.420 nan 0.000 0.225 31 P C 1.241 178.485 177.300 -0.093 0.000 1.156 31 P CA 1.217 64.253 63.100 -0.107 0.000 0.787 31 P CB 0.031 31.670 31.700 -0.101 0.000 0.802 32 K N -0.655 119.678 120.400 -0.112 0.000 2.031 32 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 32 K C 1.851 178.420 176.600 -0.052 0.000 1.049 32 K CA 1.166 57.407 56.287 -0.076 0.000 0.939 32 K CB -0.657 31.791 32.500 -0.087 0.000 0.717 32 K HN -0.012 nan 8.250 nan 0.000 0.438 33 V N 1.764 121.635 119.914 -0.072 0.000 2.407 33 V HA -0.068 4.050 4.120 -0.002 0.000 0.245 33 V C 1.252 177.323 176.094 -0.038 0.000 1.041 33 V CA 0.965 63.242 62.300 -0.037 0.000 1.040 33 V CB -0.193 31.605 31.823 -0.041 0.000 0.671 33 V HN 0.198 nan 8.190 nan 0.000 0.455 34 I N 1.009 121.546 120.570 -0.056 0.000 2.291 34 I HA 0.159 4.328 4.170 -0.002 0.000 0.292 34 I C 1.397 177.484 176.117 -0.050 0.000 1.064 34 I CA -0.279 60.993 61.300 -0.046 0.000 1.269 34 I CB 1.119 39.090 38.000 -0.049 0.000 1.418 34 I HN 0.156 nan 8.210 nan 0.000 0.485 35 E N 5.031 125.207 120.200 -0.040 0.000 2.048 35 E HA -0.296 4.053 4.350 -0.002 0.000 0.202 35 E C 1.854 178.417 176.600 -0.063 0.000 1.021 35 E CA 1.881 58.256 56.400 -0.042 0.000 0.825 35 E CB -0.167 29.515 29.700 -0.029 0.000 0.756 35 E HN 0.794 nan 8.360 nan 0.000 0.454 36 Q N 0.339 120.089 119.800 -0.083 0.000 2.369 36 Q HA 0.005 4.344 4.340 -0.002 0.000 0.206 36 Q C 0.897 176.818 176.000 -0.132 0.000 0.963 36 Q CA 0.372 56.092 55.803 -0.138 0.000 0.894 36 Q CB -0.185 28.405 28.738 -0.246 0.000 0.965 36 Q HN 0.217 nan 8.270 nan 0.000 0.475 37 I N 2.842 123.354 120.570 -0.096 0.000 2.406 37 I HA -0.046 4.123 4.170 -0.002 0.000 0.293 37 I C 0.913 176.983 176.117 -0.079 0.000 1.101 37 I CA -0.290 60.959 61.300 -0.085 0.000 1.334 37 I CB 1.052 39.005 38.000 -0.079 0.000 1.421 37 I HN 0.243 nan 8.210 nan 0.000 0.513 38 Q N 4.066 123.822 119.800 -0.073 0.000 2.096 38 Q HA 0.007 4.346 4.340 -0.002 0.000 0.197 38 Q C 0.513 176.474 176.000 -0.064 0.000 0.964 38 Q CA 0.752 56.517 55.803 -0.063 0.000 0.838 38 Q CB 0.156 28.861 28.738 -0.055 0.000 0.906 38 Q HN 0.815 nan 8.270 nan 0.000 0.444 39 S N -1.782 113.877 115.700 -0.068 0.000 2.587 39 S HA 0.567 5.036 4.470 -0.002 0.000 0.269 39 S C -0.963 173.586 174.600 -0.085 0.000 1.154 39 S CA -1.007 57.150 58.200 -0.073 0.000 0.824 39 S CB 1.861 65.023 63.200 -0.064 0.000 1.118 39 S HN -0.122 nan 8.310 nan 0.000 0.462 40 V N 1.508 121.366 119.914 -0.093 0.000 2.380 40 V HA 0.491 4.610 4.120 -0.002 0.000 0.286 40 V C -0.728 175.314 176.094 -0.087 0.000 1.015 40 V CA -0.385 61.850 62.300 -0.108 0.000 0.834 40 V CB 1.085 32.832 31.823 -0.127 0.000 1.009 40 V HN 0.919 nan 8.190 nan 0.000 0.428 41 E N 4.707 124.859 120.200 -0.080 0.000 2.171 41 E HA 0.546 4.895 4.350 -0.002 0.000 0.271 41 E C -0.816 175.752 176.600 -0.054 0.000 0.916 41 E CA -0.686 55.676 56.400 -0.064 0.000 0.774 41 E CB 2.746 32.408 29.700 -0.064 0.000 1.128 41 E HN 0.545 nan 8.360 nan 0.000 0.403 42 I N 3.485 124.029 120.570 -0.043 0.000 2.396 42 I HA -0.029 4.140 4.170 -0.002 0.000 0.289 42 I C 1.074 177.178 176.117 -0.022 0.000 1.056 42 I CA -0.058 61.225 61.300 -0.029 0.000 1.365 42 I CB 1.043 39.029 38.000 -0.023 0.000 1.407 42 I HN 0.493 nan 8.210 nan 0.000 0.509 43 V N 4.966 124.873 119.914 -0.012 0.000 2.535 43 V HA 0.009 4.128 4.120 -0.002 0.000 0.246 43 V C 0.410 176.503 176.094 -0.001 0.000 1.045 43 V CA 1.264 63.559 62.300 -0.009 0.000 1.058 43 V CB -0.280 31.544 31.823 0.002 0.000 0.689 43 V HN 0.770 nan 8.190 nan 0.000 0.461 44 E N -1.760 118.444 120.200 0.006 0.000 2.422 44 E HA 0.519 4.868 4.350 -0.002 0.000 0.289 44 E C -0.433 176.176 176.600 0.014 0.000 0.985 44 E CA 0.496 56.901 56.400 0.009 0.000 0.812 44 E CB 1.518 31.226 29.700 0.013 0.000 1.226 44 E HN 0.443 nan 8.360 nan 0.000 0.419 45 G N 2.782 111.589 108.800 0.012 0.000 2.479 45 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.686 45 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.686 45 G C -0.326 174.580 174.900 0.010 0.000 1.295 45 G CA -0.191 44.918 45.100 0.015 0.000 0.922 45 G HN 0.815 nan 8.290 nan 0.000 0.582 46 N N -0.002 118.705 118.700 0.011 0.000 2.214 46 N HA 0.446 5.185 4.740 -0.002 0.000 0.214 46 N C 1.544 177.056 175.510 0.003 0.000 1.132 46 N CA 1.096 54.149 53.050 0.005 0.000 0.856 46 N CB 0.853 39.344 38.487 0.006 0.000 1.020 46 N HN 2.394 nan 8.380 nan 0.000 0.509 47 G N -1.631 107.174 108.800 0.009 0.000 2.259 47 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 47 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 47 G C 0.469 175.383 174.900 0.024 0.000 1.001 47 G CA -0.133 44.970 45.100 0.006 0.000 0.627 47 G HN 0.742 nan 8.290 nan 0.000 0.501 48 G N 0.718 109.537 108.800 0.032 0.000 2.516 48 G HA2 0.573 4.531 3.960 -0.002 0.000 0.276 48 G HA3 0.573 4.531 3.960 -0.002 0.000 0.276 48 G C -2.201 172.743 174.900 0.073 0.000 1.390 48 G CA -0.544 44.586 45.100 0.050 0.000 1.050 48 G HN 0.261 nan 8.290 nan 0.000 0.519 49 P HA 0.191 nan 4.420 nan 0.000 0.265 49 P C 0.887 178.229 177.300 0.070 0.000 1.187 49 P CA 1.624 64.779 63.100 0.092 0.000 0.766 49 P CB 0.895 32.646 31.700 0.086 0.000 0.820 50 G N 1.356 110.199 108.800 0.071 0.000 2.268 50 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.240 50 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.240 50 G C 0.416 175.350 174.900 0.056 0.000 1.010 50 G CA 0.195 45.329 45.100 0.056 0.000 0.618 50 G HN 0.616 nan 8.290 nan 0.000 0.516 51 T N 1.109 115.699 114.554 0.061 0.000 2.946 51 T HA 0.429 4.777 4.350 -0.002 0.000 0.311 51 T C 0.285 175.023 174.700 0.064 0.000 1.063 51 T CA 0.549 62.680 62.100 0.053 0.000 1.139 51 T CB 2.079 70.976 68.868 0.048 0.000 0.994 51 T HN 0.603 nan 8.240 nan 0.000 0.547 52 V N 4.331 124.276 119.914 0.052 0.000 2.495 52 V HA 0.463 4.582 4.120 -0.002 0.000 0.298 52 V C -0.045 176.074 176.094 0.042 0.000 1.031 52 V CA -0.757 61.581 62.300 0.063 0.000 0.871 52 V CB 1.810 33.667 31.823 0.057 0.000 0.988 52 V HN 0.754 nan 8.190 nan 0.000 0.432 53 K N 3.149 123.577 120.400 0.047 0.000 2.328 53 K HA 0.645 4.964 4.320 -0.002 0.000 0.246 53 K C -0.911 175.679 176.600 -0.017 0.000 0.955 53 K CA -0.938 55.344 56.287 -0.009 0.000 0.817 53 K CB 2.721 35.187 32.500 -0.057 0.000 1.208 53 K HN 0.551 nan 8.250 nan 0.000 0.432 54 K N 2.823 123.197 120.400 -0.043 0.000 2.450 54 K HA 0.382 4.701 4.320 -0.002 0.000 0.257 54 K C -1.357 175.204 176.600 -0.065 0.000 0.953 54 K CA -0.560 55.720 56.287 -0.011 0.000 0.844 54 K CB 0.748 33.234 32.500 -0.022 0.000 1.103 54 K HN 0.437 nan 8.250 nan 0.000 0.429 55 I N 3.443 123.966 120.570 -0.079 0.000 2.339 55 I HA 0.187 4.355 4.170 -0.002 0.000 0.290 55 I C -0.376 175.745 176.117 0.006 0.000 0.994 55 I CA -0.129 61.104 61.300 -0.112 0.000 1.191 55 I CB 2.077 39.919 38.000 -0.263 0.000 1.343 55 I HN 0.544 nan 8.210 nan 0.000 0.458 56 T N 5.912 120.465 114.554 -0.002 0.000 2.795 56 T HA 0.791 5.140 4.350 -0.002 0.000 0.282 56 T C -0.044 174.653 174.700 -0.006 0.000 0.980 56 T CA -0.540 61.584 62.100 0.039 0.000 1.012 56 T CB 1.405 70.278 68.868 0.009 0.000 0.936 56 T HN 0.627 nan 8.240 nan 0.000 0.457 57 A N 2.160 124.984 122.820 0.007 0.000 2.346 57 A HA 0.915 5.233 4.320 -0.002 0.000 0.313 57 A C -0.273 177.252 177.584 -0.098 0.000 1.140 57 A CA -0.838 51.160 52.037 -0.065 0.000 0.826 57 A CB 1.700 20.669 19.000 -0.052 0.000 1.332 57 A HN 0.669 nan 8.150 nan 0.000 0.457 58 S N -0.782 114.779 115.700 -0.232 0.000 2.689 58 S HA 0.589 5.057 4.470 -0.002 0.000 0.274 58 S C -1.096 173.329 174.600 -0.292 0.000 1.176 58 S CA -0.527 57.567 58.200 -0.176 0.000 1.014 58 S CB 0.183 63.332 63.200 -0.084 0.000 1.071 58 S HN 0.800 nan 8.310 nan 0.000 0.478 59 H N 1.801 120.917 119.070 0.078 0.000 3.164 59 H HA 0.664 5.219 4.556 -0.002 0.000 0.252 59 H C 1.715 177.090 175.328 0.078 0.000 1.619 59 H CA 0.054 56.150 56.048 0.080 0.000 1.642 59 H CB -0.335 29.490 29.762 0.105 0.000 1.612 59 H HN 0.704 nan 8.280 nan 0.000 0.951 60 G N -0.334 108.606 108.800 0.233 0.000 4.004 60 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.252 60 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.252 60 G C 1.323 176.294 174.900 0.119 0.000 0.862 60 G CA 1.512 46.693 45.100 0.135 0.000 0.721 60 G HN 0.781 nan 8.290 nan 0.000 1.453 61 G N -1.762 107.118 108.800 0.133 0.000 3.062 61 G HA2 0.331 4.290 3.960 -0.002 0.000 0.228 61 G HA3 0.331 4.290 3.960 -0.002 0.000 0.228 61 G C 0.321 175.297 174.900 0.126 0.000 1.094 61 G CA 0.524 45.685 45.100 0.102 0.000 0.782 61 G HN 0.803 nan 8.290 nan 0.000 0.541 62 H N 1.106 120.223 119.070 0.080 0.000 2.742 62 H HA 0.514 5.069 4.556 -0.002 0.000 0.302 62 H C 0.087 175.496 175.328 0.134 0.000 1.069 62 H CA 0.266 56.373 56.048 0.097 0.000 1.446 62 H CB 0.876 30.691 29.762 0.089 0.000 1.462 62 H HN -0.007 nan 8.280 nan 0.000 0.499 63 T N 3.231 117.582 114.554 -0.338 0.000 2.934 63 T HA 0.591 4.940 4.350 -0.002 0.000 0.283 63 T C -0.873 173.647 174.700 -0.301 0.000 1.005 63 T CA -0.088 61.899 62.100 -0.188 0.000 1.041 63 T CB 0.313 69.125 68.868 -0.093 0.000 1.042 63 T HN 0.797 nan 8.240 nan 0.000 0.505 64 S N 2.170 117.861 115.700 -0.015 0.000 2.567 64 S HA 0.693 5.162 4.470 -0.002 0.000 0.270 64 S C -1.566 173.119 174.600 0.141 0.000 1.152 64 S CA -0.983 57.250 58.200 0.055 0.000 0.835 64 S CB 1.170 64.462 63.200 0.154 0.000 1.115 64 S HN 1.005 nan 8.310 nan 0.000 0.459 65 Y N -1.048 119.273 120.300 0.035 0.000 2.644 65 Y HA 0.915 5.464 4.550 -0.002 0.000 0.338 65 Y C -1.446 174.486 175.900 0.052 0.000 1.119 65 Y CA -1.413 56.701 58.100 0.023 0.000 1.060 65 Y CB 1.060 39.517 38.460 -0.005 0.000 1.294 65 Y HN 0.824 nan 8.280 nan 0.000 0.472 66 V N 2.400 122.380 119.914 0.110 0.000 3.049 66 V HA 0.584 4.703 4.120 -0.002 0.000 0.309 66 V C -1.563 174.652 176.094 0.201 0.000 1.148 66 V CA -1.088 61.260 62.300 0.078 0.000 0.990 66 V CB 2.351 34.252 31.823 0.130 0.000 1.039 66 V HN 0.810 nan 8.190 nan 0.000 0.430 67 L N 5.295 126.651 121.223 0.222 0.000 2.296 67 L HA 0.607 4.945 4.340 -0.002 0.000 0.286 67 L C -0.339 176.720 176.870 0.314 0.000 1.023 67 L CA -0.230 54.742 54.840 0.219 0.000 0.812 67 L CB 1.368 43.542 42.059 0.193 0.000 1.223 67 L HN 0.635 nan 8.230 nan 0.000 0.421 68 H N 2.913 122.038 119.070 0.091 0.000 2.469 68 H HA 0.369 4.924 4.556 -0.002 0.000 0.342 68 H C -0.745 174.640 175.328 0.095 0.000 1.115 68 H CA -0.943 55.172 56.048 0.111 0.000 1.204 68 H CB 2.379 32.164 29.762 0.038 0.000 1.492 68 H HN 0.397 nan 8.280 nan 0.000 0.499 69 K N 3.977 124.508 120.400 0.218 0.000 2.244 69 K HA 0.223 4.541 4.320 -0.002 0.000 0.260 69 K C -0.800 175.896 176.600 0.161 0.000 0.951 69 K CA -0.827 55.547 56.287 0.147 0.000 0.826 69 K CB 0.916 33.473 32.500 0.095 0.000 1.108 69 K HN 0.430 nan 8.250 nan 0.000 0.433 70 I N 4.938 125.597 120.570 0.148 0.000 2.363 70 I HA 0.009 4.178 4.170 -0.002 0.000 0.292 70 I C 0.764 176.956 176.117 0.124 0.000 1.075 70 I CA 0.034 61.436 61.300 0.170 0.000 1.333 70 I CB 0.717 38.829 38.000 0.187 0.000 1.415 70 I HN 0.760 nan 8.210 nan 0.000 0.502 71 D N 5.044 125.503 120.400 0.099 0.000 2.149 71 D HA 0.154 4.793 4.640 -0.002 0.000 0.206 71 D C 0.714 177.061 176.300 0.079 0.000 0.967 71 D CA 0.964 55.002 54.000 0.064 0.000 0.848 71 D CB 0.680 41.494 40.800 0.024 0.000 0.998 71 D HN 0.612 nan 8.370 nan 0.000 0.474 72 A N -0.059 122.825 122.820 0.108 0.000 2.574 72 A HA 0.670 4.989 4.320 -0.002 0.000 0.297 72 A C -1.479 176.244 177.584 0.231 0.000 1.062 72 A CA -0.537 51.582 52.037 0.136 0.000 0.686 72 A CB 1.495 20.558 19.000 0.104 0.000 1.285 72 A HN 0.045 nan 8.150 nan 0.000 0.403 73 I N 2.135 122.848 120.570 0.238 0.000 2.531 73 I HA 0.264 4.433 4.170 -0.002 0.000 0.283 73 I C -1.558 174.729 176.117 0.284 0.000 1.083 73 I CA -0.309 61.193 61.300 0.337 0.000 1.071 73 I CB 1.942 40.100 38.000 0.263 0.000 1.210 73 I HN 0.638 nan 8.210 nan 0.000 0.450 74 D N 5.830 126.416 120.400 0.309 0.000 2.453 74 D HA 0.146 4.785 4.640 -0.002 0.000 0.238 74 D C 0.716 177.018 176.300 0.003 0.000 1.088 74 D CA -0.115 53.960 54.000 0.126 0.000 0.854 74 D CB 1.779 42.611 40.800 0.055 0.000 1.076 74 D HN 0.593 nan 8.370 nan 0.000 0.533 75 E N 2.538 122.719 120.200 -0.032 0.000 2.106 75 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 75 E C 1.748 177.897 176.600 -0.752 0.000 0.984 75 E CA 0.996 57.209 56.400 -0.312 0.000 0.806 75 E CB 0.271 29.944 29.700 -0.044 0.000 0.750 75 E HN 0.567 nan 8.360 nan 0.000 0.458 76 A N 0.559 123.096 122.820 -0.471 0.000 1.933 76 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 76 A C 2.211 179.447 177.584 -0.580 0.000 1.175 76 A CA 1.974 53.719 52.037 -0.487 0.000 0.628 76 A CB -0.406 18.450 19.000 -0.240 0.000 0.814 76 A HN 0.375 nan 8.150 nan 0.000 0.444 77 S N -2.976 112.469 115.700 -0.424 0.000 2.556 77 S HA 0.321 4.790 4.470 -0.002 0.000 0.216 77 S C 0.370 174.871 174.600 -0.165 0.000 0.970 77 S CA 0.123 58.180 58.200 -0.238 0.000 0.912 77 S CB -0.706 62.445 63.200 -0.081 0.000 0.790 77 S HN 0.644 nan 8.310 nan 0.000 0.504 78 F N 1.188 120.912 119.950 -0.378 0.000 3.039 78 F HA -0.170 4.356 4.527 -0.002 0.000 0.287 78 F C 0.139 175.901 175.800 -0.064 0.000 0.956 78 F CA 0.359 57.964 58.000 -0.657 0.000 0.971 78 F CB -2.046 36.717 39.000 -0.395 0.000 0.943 78 F HN 0.329 nan 8.300 nan 0.000 0.766 79 E N 0.088 120.426 120.200 0.231 0.000 2.171 79 E HA 0.512 4.861 4.350 -0.002 0.000 0.271 79 E C -0.977 175.996 176.600 0.622 0.000 0.916 79 E CA -1.061 55.568 56.400 0.382 0.000 0.774 79 E CB 1.941 31.761 29.700 0.201 0.000 1.128 79 E HN 0.224 nan 8.360 nan 0.000 0.403 80 Y N 3.132 123.668 120.300 0.394 0.000 2.315 80 Y HA 0.364 4.913 4.550 -0.002 0.000 0.324 80 Y C -1.663 174.390 175.900 0.254 0.000 1.062 80 Y CA -1.010 57.278 58.100 0.314 0.000 1.159 80 Y CB 0.758 39.383 38.460 0.275 0.000 1.145 80 Y HN 0.474 nan 8.280 nan 0.000 0.442 81 N N 5.988 124.627 118.700 -0.102 0.000 2.284 81 N HA 0.536 5.275 4.740 -0.002 0.000 0.300 81 N C -1.825 173.578 175.510 -0.178 0.000 1.047 81 N CA -0.797 52.138 53.050 -0.191 0.000 0.821 81 N CB 2.130 40.586 38.487 -0.051 0.000 1.337 81 N HN 0.565 nan 8.380 nan 0.000 0.482 82 Y N -1.278 118.844 120.300 -0.296 0.000 2.581 82 Y HA 0.747 5.296 4.550 -0.002 0.000 0.345 82 Y C -1.115 174.726 175.900 -0.097 0.000 1.036 82 Y CA -0.969 57.017 58.100 -0.190 0.000 1.042 82 Y CB 1.293 39.610 38.460 -0.239 0.000 1.289 82 Y HN 0.231 nan 8.280 nan 0.000 0.471 83 S N 1.824 117.565 115.700 0.068 0.000 2.568 83 S HA 0.635 5.104 4.470 -0.002 0.000 0.293 83 S C -0.969 173.673 174.600 0.070 0.000 1.089 83 S CA -0.847 57.343 58.200 -0.018 0.000 0.945 83 S CB 1.351 64.521 63.200 -0.050 0.000 1.077 83 S HN 0.606 nan 8.310 nan 0.000 0.485 84 I N 2.849 123.450 120.570 0.052 0.000 2.307 84 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 84 I C 0.909 177.076 176.117 0.083 0.000 1.021 84 I CA -0.387 60.989 61.300 0.126 0.000 1.224 84 I CB 1.269 39.367 38.000 0.164 0.000 1.376 84 I HN 0.570 nan 8.210 nan 0.000 0.470 85 V N 2.532 122.506 119.914 0.100 0.000 3.660 85 V HA 0.624 4.743 4.120 -0.002 0.000 0.276 85 V C 0.676 176.809 176.094 0.065 0.000 1.317 85 V CA 0.337 62.673 62.300 0.059 0.000 1.097 85 V CB -0.126 31.729 31.823 0.054 0.000 0.863 85 V HN 0.814 nan 8.190 nan 0.000 0.438 86 G N -1.895 106.955 108.800 0.084 0.000 2.356 86 G HA2 0.655 4.614 3.960 -0.002 0.000 0.294 86 G HA3 0.655 4.614 3.960 -0.002 0.000 0.294 86 G C -0.440 174.469 174.900 0.015 0.000 1.423 86 G CA 0.188 45.324 45.100 0.059 0.000 0.806 86 G HN 1.530 nan 8.290 nan 0.000 0.527 87 G N -2.066 106.680 108.800 -0.090 0.000 2.362 87 G HA2 0.464 4.423 3.960 -0.002 0.000 0.656 87 G HA3 0.464 4.423 3.960 -0.002 0.000 0.656 87 G C 0.764 175.416 174.900 -0.412 0.000 1.376 87 G CA 0.605 45.429 45.100 -0.459 0.000 0.971 87 G HN 2.051 nan 8.290 nan 0.000 0.636 88 T N -2.007 112.149 114.554 -0.663 0.000 3.007 88 T HA 0.160 4.508 4.350 -0.002 0.000 0.270 88 T C 2.308 176.924 174.700 -0.140 0.000 1.107 88 T CA 2.034 63.968 62.100 -0.277 0.000 1.118 88 T CB 0.023 68.774 68.868 -0.196 0.000 0.889 88 T HN 1.742 nan 8.240 nan 0.000 0.506 89 G N 0.641 109.337 108.800 -0.174 0.000 2.712 89 G HA2 0.270 4.228 3.960 -0.002 0.000 0.212 89 G HA3 0.270 4.228 3.960 -0.002 0.000 0.212 89 G C 0.322 175.236 174.900 0.024 0.000 1.142 89 G CA -0.255 44.831 45.100 -0.023 0.000 0.789 89 G HN 0.527 nan 8.290 nan 0.000 0.535 90 L N 1.179 122.402 121.223 0.001 0.000 2.265 90 L HA 0.462 4.800 4.340 -0.002 0.000 0.288 90 L C -0.363 176.533 176.870 0.044 0.000 1.058 90 L CA -1.195 53.674 54.840 0.049 0.000 0.809 90 L CB 1.187 43.272 42.059 0.044 0.000 1.179 90 L HN 0.013 nan 8.230 nan 0.000 0.429 91 D N 2.509 122.951 120.400 0.070 0.000 2.423 91 D HA -0.018 4.621 4.640 -0.002 0.000 0.238 91 D C 0.882 177.212 176.300 0.049 0.000 1.142 91 D CA 0.413 54.444 54.000 0.053 0.000 0.884 91 D CB 0.938 41.773 40.800 0.059 0.000 1.199 91 D HN 0.712 nan 8.370 nan 0.000 0.438 92 E N 0.751 120.970 120.200 0.032 0.000 2.267 92 E HA -0.178 4.171 4.350 -0.002 0.000 0.197 92 E C 1.611 178.235 176.600 0.040 0.000 0.998 92 E CA 1.001 57.420 56.400 0.032 0.000 0.830 92 E CB -0.071 29.642 29.700 0.021 0.000 0.751 92 E HN 0.517 nan 8.360 nan 0.000 0.491 93 S N 0.109 115.834 115.700 0.042 0.000 2.527 93 S HA 0.036 4.505 4.470 -0.002 0.000 0.222 93 S C 0.838 175.488 174.600 0.084 0.000 0.985 93 S CA 0.041 58.269 58.200 0.048 0.000 0.921 93 S CB -0.089 63.125 63.200 0.023 0.000 0.772 93 S HN 0.029 nan 8.310 nan 0.000 0.529 94 L N 0.956 122.240 121.223 0.101 0.000 2.331 94 L HA 0.506 4.845 4.340 -0.002 0.000 0.275 94 L C 1.038 177.975 176.870 0.111 0.000 1.022 94 L CA -0.655 54.269 54.840 0.141 0.000 0.812 94 L CB 1.473 43.643 42.059 0.186 0.000 1.257 94 L HN 0.027 nan 8.230 nan 0.000 0.435 95 E N 1.312 121.587 120.200 0.124 0.000 2.166 95 E HA 0.025 4.374 4.350 -0.002 0.000 0.192 95 E C -0.303 176.322 176.600 0.042 0.000 0.967 95 E CA 0.522 56.968 56.400 0.077 0.000 0.840 95 E CB 0.526 30.272 29.700 0.077 0.000 0.795 95 E HN 0.552 nan 8.360 nan 0.000 0.470 96 K N -0.350 120.086 120.400 0.060 0.000 2.772 96 K HA 0.395 4.714 4.320 -0.002 0.000 0.292 96 K C -1.695 174.921 176.600 0.027 0.000 1.049 96 K CA -0.667 55.619 56.287 -0.002 0.000 0.846 96 K CB 0.785 33.207 32.500 -0.129 0.000 1.514 96 K HN -0.124 nan 8.250 nan 0.000 0.373 97 I N 1.073 121.610 120.570 -0.055 0.000 2.545 97 I HA 0.365 4.534 4.170 -0.002 0.000 0.292 97 I C -0.989 174.956 176.117 -0.286 0.000 1.040 97 I CA -0.932 60.237 61.300 -0.218 0.000 1.068 97 I CB 2.596 40.410 38.000 -0.309 0.000 1.251 97 I HN 0.630 nan 8.210 nan 0.000 0.424 98 T N 5.327 119.633 114.554 -0.413 0.000 2.812 98 T HA 0.541 4.890 4.350 -0.002 0.000 0.282 98 T C -0.761 173.529 174.700 -0.684 0.000 0.990 98 T CA -0.363 61.503 62.100 -0.390 0.000 0.960 98 T CB 0.736 69.507 68.868 -0.162 0.000 0.948 98 T HN 0.105 nan 8.240 nan 0.000 0.438 99 F N 2.228 121.815 119.950 -0.605 0.000 2.404 99 F HA 0.397 4.922 4.527 -0.002 0.000 0.354 99 F C 0.943 176.475 175.800 -0.447 0.000 1.122 99 F CA -0.830 56.813 58.000 -0.594 0.000 1.080 99 F CB 1.182 39.607 39.000 -0.959 0.000 1.131 99 F HN 0.433 nan 8.300 nan 0.000 0.471 100 E N 2.059 122.179 120.200 -0.132 0.000 2.145 100 E HA 0.449 4.798 4.350 -0.002 0.000 0.270 100 E C -0.959 175.653 176.600 0.020 0.000 0.906 100 E CA -0.606 55.756 56.400 -0.064 0.000 0.761 100 E CB 1.863 31.528 29.700 -0.059 0.000 1.116 100 E HN 0.412 nan 8.360 nan 0.000 0.408 101 S N 2.677 118.430 115.700 0.089 0.000 2.482 101 S HA 0.441 4.910 4.470 -0.002 0.000 0.303 101 S C -0.714 174.036 174.600 0.250 0.000 1.091 101 S CA -0.702 57.613 58.200 0.190 0.000 1.057 101 S CB 1.277 64.679 63.200 0.336 0.000 1.031 101 S HN 0.351 nan 8.310 nan 0.000 0.485 102 K N 3.165 123.692 120.400 0.212 0.000 2.535 102 K HA 0.446 4.765 4.320 -0.002 0.000 0.250 102 K C -1.648 175.077 176.600 0.207 0.000 0.948 102 K CA -0.527 55.893 56.287 0.221 0.000 0.796 102 K CB 0.907 33.492 32.500 0.141 0.000 1.216 102 K HN 0.542 nan 8.250 nan 0.000 0.432 103 L N 6.302 127.670 121.223 0.241 0.000 2.255 103 L HA 0.392 4.731 4.340 -0.002 0.000 0.289 103 L C -0.189 176.721 176.870 0.067 0.000 1.046 103 L CA -0.745 54.181 54.840 0.143 0.000 0.816 103 L CB 0.496 42.597 42.059 0.070 0.000 1.197 103 L HN 0.465 nan 8.230 nan 0.000 0.427 104 L N 1.528 122.787 121.223 0.059 0.000 2.416 104 L HA 0.383 4.722 4.340 -0.002 0.000 0.262 104 L C 0.658 177.532 176.870 0.006 0.000 1.093 104 L CA -0.497 54.371 54.840 0.046 0.000 0.801 104 L CB 1.383 43.471 42.059 0.047 0.000 1.191 104 L HN 0.526 nan 8.230 nan 0.000 0.459 105 S N 0.163 115.870 115.700 0.011 0.000 2.510 105 S HA 0.407 4.876 4.470 -0.002 0.000 0.279 105 S C 0.287 174.892 174.600 0.009 0.000 1.284 105 S CA -0.524 57.674 58.200 -0.003 0.000 1.059 105 S CB 0.987 64.196 63.200 0.014 0.000 0.901 105 S HN 0.752 nan 8.310 nan 0.000 0.491 106 G N 2.714 111.517 108.800 0.006 0.000 2.820 106 G HA2 0.688 4.646 3.960 -0.002 0.000 0.291 106 G HA3 0.688 4.646 3.960 -0.002 0.000 0.291 106 G C -3.069 171.840 174.900 0.015 0.000 1.323 106 G CA -1.719 43.392 45.100 0.018 0.000 1.055 106 G HN 0.421 nan 8.290 nan 0.000 0.520 107 P HA 0.282 nan 4.420 nan 0.000 0.276 107 P C -0.633 176.676 177.300 0.015 0.000 1.244 107 P CA -0.237 62.873 63.100 0.016 0.000 0.801 107 P CB 0.614 32.325 31.700 0.017 0.000 1.006 108 D N 0.379 120.787 120.400 0.013 0.000 2.981 108 D HA -0.161 4.478 4.640 -0.002 0.000 0.223 108 D C 0.946 177.251 176.300 0.009 0.000 1.151 108 D CA 1.574 55.581 54.000 0.011 0.000 0.827 108 D CB -1.545 39.263 40.800 0.013 0.000 1.101 108 D HN 0.857 nan 8.370 nan 0.000 0.426 109 G N -0.930 107.874 108.800 0.007 0.000 2.166 109 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 109 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 109 G C 0.804 175.702 174.900 -0.004 0.000 0.986 109 G CA 1.113 46.214 45.100 0.002 0.000 0.683 109 G HN 0.820 nan 8.290 nan 0.000 0.527 110 G N -0.626 108.176 108.800 0.003 0.000 2.531 110 G HA2 0.815 4.774 3.960 -0.002 0.000 0.253 110 G HA3 0.815 4.774 3.960 -0.002 0.000 0.253 110 G C 0.353 175.253 174.900 0.000 0.000 1.439 110 G CA 0.807 45.911 45.100 0.007 0.000 1.056 110 G HN 1.686 nan 8.290 nan 0.000 0.555 111 S N -2.068 113.646 115.700 0.023 0.000 2.685 111 S HA 0.710 5.179 4.470 -0.002 0.000 0.282 111 S C -1.068 173.576 174.600 0.073 0.000 1.159 111 S CA -0.808 57.406 58.200 0.024 0.000 0.833 111 S CB 1.818 65.013 63.200 -0.007 0.000 1.151 111 S HN 0.496 nan 8.310 nan 0.000 0.485 112 I N 1.091 121.706 120.570 0.075 0.000 2.439 112 I HA 0.469 4.637 4.170 -0.002 0.000 0.285 112 I C 0.252 176.436 176.117 0.112 0.000 1.021 112 I CA -0.675 60.681 61.300 0.094 0.000 1.091 112 I CB 1.804 39.837 38.000 0.054 0.000 1.242 112 I HN 0.946 nan 8.210 nan 0.000 0.439 113 G N 5.609 114.503 108.800 0.157 0.000 2.356 113 G HA2 0.252 4.210 3.960 -0.002 0.000 0.300 113 G HA3 0.252 4.210 3.960 -0.002 0.000 0.300 113 G C -0.424 174.456 174.900 -0.034 0.000 1.107 113 G CA -0.399 44.752 45.100 0.085 0.000 0.960 113 G HN 0.567 nan 8.290 nan 0.000 0.418 114 K N 3.604 124.004 120.400 -0.000 0.000 2.253 114 K HA 0.453 4.771 4.320 -0.002 0.000 0.277 114 K C -0.512 176.080 176.600 -0.014 0.000 1.053 114 K CA -0.548 55.727 56.287 -0.021 0.000 0.892 114 K CB 0.565 33.071 32.500 0.010 0.000 1.102 114 K HN 0.376 nan 8.250 nan 0.000 0.469 115 I N 4.478 125.030 120.570 -0.029 0.000 2.389 115 I HA 0.250 4.419 4.170 -0.002 0.000 0.288 115 I C -0.419 175.714 176.117 0.028 0.000 0.999 115 I CA -0.767 60.542 61.300 0.015 0.000 1.129 115 I CB 1.755 39.776 38.000 0.034 0.000 1.288 115 I HN 0.462 nan 8.210 nan 0.000 0.444 116 K N 6.208 126.610 120.400 0.004 0.000 2.307 116 K HA 0.549 4.868 4.320 -0.002 0.000 0.263 116 K C -1.356 175.161 176.600 -0.138 0.000 0.973 116 K CA -0.536 55.729 56.287 -0.035 0.000 0.846 116 K CB 2.057 34.526 32.500 -0.053 0.000 1.100 116 K HN 0.413 nan 8.250 nan 0.000 0.438 117 V N 5.301 125.122 119.914 -0.155 0.000 2.394 117 V HA 0.387 4.506 4.120 -0.002 0.000 0.282 117 V C -1.119 174.770 176.094 -0.343 0.000 1.031 117 V CA -0.494 61.515 62.300 -0.485 0.000 0.881 117 V CB 1.078 32.598 31.823 -0.504 0.000 0.982 117 V HN 0.739 nan 8.190 nan 0.000 0.451 118 K N 6.671 126.786 120.400 -0.476 0.000 2.307 118 K HA 0.477 4.796 4.320 -0.002 0.000 0.263 118 K C -1.499 174.937 176.600 -0.274 0.000 0.973 118 K CA -0.255 55.875 56.287 -0.263 0.000 0.846 118 K CB 1.760 34.137 32.500 -0.204 0.000 1.100 118 K HN 0.584 nan 8.250 nan 0.000 0.438 119 F N 2.541 122.490 119.950 -0.001 0.000 2.404 119 F HA 0.217 4.743 4.527 -0.001 0.000 0.354 119 F C 0.783 176.634 175.800 0.085 0.000 1.122 119 F CA -0.577 57.491 58.000 0.113 0.000 1.080 119 F CB 0.928 40.050 39.000 0.203 0.000 1.131 119 F HN 0.344 nan 8.300 nan 0.000 0.471 120 H N 2.341 121.527 119.070 0.193 0.000 2.685 120 H HA 0.222 4.777 4.556 -0.002 0.000 0.286 120 H C 0.056 175.489 175.328 0.174 0.000 1.102 120 H CA -0.499 55.625 56.048 0.128 0.000 1.254 120 H CB 0.910 30.695 29.762 0.039 0.000 1.397 120 H HN 0.574 nan 8.280 nan 0.000 0.473 121 T N 0.095 114.828 114.554 0.298 0.000 2.909 121 T HA 0.170 4.519 4.350 -0.002 0.000 0.289 121 T C 1.266 176.070 174.700 0.174 0.000 1.005 121 T CA -0.952 61.308 62.100 0.266 0.000 1.084 121 T CB 2.173 71.279 68.868 0.398 0.000 0.975 121 T HN 0.468 nan 8.240 nan 0.000 0.509 122 K N 1.469 121.949 120.400 0.133 0.000 2.103 122 K HA 0.154 4.473 4.320 -0.002 0.000 0.204 122 K C 1.459 178.109 176.600 0.083 0.000 1.052 122 K CA 0.901 57.243 56.287 0.092 0.000 0.945 122 K CB -0.172 32.371 32.500 0.071 0.000 0.722 122 K HN 0.798 nan 8.250 nan 0.000 0.443 123 G N -0.088 108.771 108.800 0.098 0.000 2.990 123 G HA2 0.067 4.026 3.960 -0.002 0.000 0.208 123 G HA3 0.067 4.026 3.960 -0.002 0.000 0.208 123 G C -0.474 174.507 174.900 0.135 0.000 1.334 123 G CA -0.397 44.756 45.100 0.088 0.000 1.024 123 G HN -0.046 nan 8.290 nan 0.000 0.574 124 D N -0.092 120.385 120.400 0.128 0.000 2.368 124 D HA 0.173 4.811 4.640 -0.002 0.000 0.218 124 D C 0.539 177.009 176.300 0.282 0.000 1.112 124 D CA 0.214 54.331 54.000 0.195 0.000 0.834 124 D CB 0.932 41.797 40.800 0.108 0.000 0.953 124 D HN 0.287 nan 8.370 nan 0.000 0.505 125 V N -1.225 118.782 119.914 0.155 0.000 2.876 125 V HA 0.676 4.795 4.120 -0.002 0.000 0.312 125 V C -1.105 174.864 176.094 -0.208 0.000 1.085 125 V CA -1.182 61.103 62.300 -0.025 0.000 0.945 125 V CB 2.736 34.534 31.823 -0.041 0.000 1.017 125 V HN -0.141 nan 8.190 nan 0.000 0.428 126 L N 3.518 124.437 121.223 -0.508 0.000 2.349 126 L HA 0.730 5.069 4.340 -0.002 0.000 0.278 126 L C 0.263 176.892 176.870 -0.402 0.000 0.996 126 L CA 0.089 54.588 54.840 -0.568 0.000 0.825 126 L CB 1.664 43.106 42.059 -1.029 0.000 1.243 126 L HN 1.085 nan 8.230 nan 0.000 0.412 127 S N 2.912 118.438 115.700 -0.289 0.000 2.562 127 S HA 0.080 4.549 4.470 -0.002 0.000 0.281 127 S C 0.892 175.333 174.600 -0.265 0.000 1.333 127 S CA -0.105 57.962 58.200 -0.221 0.000 1.052 127 S CB 0.338 63.448 63.200 -0.150 0.000 0.884 127 S HN 0.793 nan 8.310 nan 0.000 0.506 128 D N 3.943 124.214 120.400 -0.214 0.000 2.117 128 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 128 D C 2.134 178.320 176.300 -0.190 0.000 0.987 128 D CA 1.617 55.486 54.000 -0.219 0.000 0.829 128 D CB -0.527 40.177 40.800 -0.161 0.000 0.961 128 D HN 0.680 nan 8.370 nan 0.000 0.460 129 A N 0.894 123.631 122.820 -0.138 0.000 1.877 129 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 129 A C 2.591 180.118 177.584 -0.096 0.000 1.186 129 A CA 1.240 53.217 52.037 -0.100 0.000 0.620 129 A CB -0.802 18.152 19.000 -0.076 0.000 0.822 129 A HN 0.136 nan 8.150 nan 0.000 0.443 130 V N 0.213 120.056 119.914 -0.120 0.000 2.343 130 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 130 V C 2.672 178.691 176.094 -0.125 0.000 1.051 130 V CA 2.393 64.639 62.300 -0.089 0.000 1.036 130 V CB -0.866 30.893 31.823 -0.106 0.000 0.654 130 V HN 0.718 nan 8.190 nan 0.000 0.451 131 R N -0.013 120.271 120.500 -0.360 0.000 2.073 131 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 131 R C 2.320 178.542 176.300 -0.131 0.000 1.134 131 R CA 1.687 57.471 56.100 -0.525 0.000 0.952 131 R CB -0.207 29.629 30.300 -0.772 0.000 0.850 131 R HN 0.441 nan 8.270 nan 0.000 0.433 132 E N 0.677 120.796 120.200 -0.135 0.000 2.072 132 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 132 E C 1.960 178.585 176.600 0.041 0.000 0.985 132 E CA 1.042 57.412 56.400 -0.049 0.000 0.801 132 E CB -0.098 29.559 29.700 -0.070 0.000 0.750 132 E HN 0.436 nan 8.360 nan 0.000 0.452 133 E N 0.746 120.973 120.200 0.046 0.000 2.051 133 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 133 E C 2.050 178.743 176.600 0.154 0.000 0.991 133 E CA 1.114 57.563 56.400 0.081 0.000 0.799 133 E CB -0.218 29.517 29.700 0.058 0.000 0.748 133 E HN 0.189 nan 8.360 nan 0.000 0.449 134 A N 1.529 124.489 122.820 0.233 0.000 1.902 134 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 134 A C 2.141 179.940 177.584 0.358 0.000 1.181 134 A CA 1.823 54.056 52.037 0.328 0.000 0.623 134 A CB -0.382 18.890 19.000 0.452 0.000 0.818 134 A HN 0.109 nan 8.150 nan 0.000 0.443 135 K N -0.505 120.092 120.400 0.329 0.000 2.097 135 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 135 K C 2.144 178.879 176.600 0.226 0.000 1.050 135 K CA 1.120 57.581 56.287 0.290 0.000 0.938 135 K CB -0.269 32.352 32.500 0.201 0.000 0.718 135 K HN 0.405 nan 8.250 nan 0.000 0.442 136 A N 1.048 123.968 122.820 0.166 0.000 1.872 136 A HA -0.155 4.164 4.320 -0.002 0.000 0.214 136 A C 2.033 179.692 177.584 0.124 0.000 1.187 136 A CA 1.570 53.683 52.037 0.127 0.000 0.614 136 A CB -0.551 18.506 19.000 0.094 0.000 0.826 136 A HN 0.283 nan 8.150 nan 0.000 0.442 137 R N 0.210 120.791 120.500 0.136 0.000 2.096 137 R HA -0.107 4.232 4.340 -0.002 0.000 0.240 137 R C 2.067 178.404 176.300 0.062 0.000 1.139 137 R CA 2.371 58.537 56.100 0.110 0.000 0.952 137 R CB -1.328 29.054 30.300 0.136 0.000 0.854 137 R HN 0.372 nan 8.270 nan 0.000 0.436 138 G N -1.571 107.262 108.800 0.056 0.000 2.422 138 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.218 138 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.218 138 G C 1.271 176.183 174.900 0.019 0.000 1.140 138 G CA 1.107 46.109 45.100 -0.164 0.000 0.775 138 G HN 0.448 nan 8.290 nan 0.000 0.545 139 T N 0.816 115.441 114.554 0.119 0.000 2.857 139 T HA 0.036 4.385 4.350 -0.002 0.000 0.266 139 T C 2.513 177.274 174.700 0.101 0.000 1.048 139 T CA 1.125 63.292 62.100 0.111 0.000 1.139 139 T CB -0.358 68.580 68.868 0.117 0.000 0.874 139 T HN 0.323 nan 8.240 nan 0.000 0.455 140 G N 1.756 110.603 108.800 0.078 0.000 2.440 140 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.218 140 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.218 140 G C 1.470 176.394 174.900 0.040 0.000 1.154 140 G CA 0.494 45.627 45.100 0.054 0.000 0.767 140 G HN 0.432 nan 8.290 nan 0.000 0.552 141 L N -0.834 120.413 121.223 0.041 0.000 2.083 141 L HA -0.006 4.333 4.340 -0.002 0.000 0.209 141 L C 2.576 179.473 176.870 0.045 0.000 1.083 141 L CA 1.125 55.976 54.840 0.019 0.000 0.752 141 L CB -0.490 41.575 42.059 0.009 0.000 0.899 141 L HN 0.276 nan 8.230 nan 0.000 0.433 142 F N 1.234 121.168 119.950 -0.027 0.000 2.084 142 F HA -0.194 4.332 4.527 -0.002 0.000 0.296 142 F C 2.531 178.304 175.800 -0.046 0.000 1.111 142 F CA 1.539 59.531 58.000 -0.012 0.000 1.224 142 F CB -0.097 38.899 39.000 -0.006 0.000 0.991 142 F HN -0.162 nan 8.300 nan 0.000 0.471 143 K N 0.857 121.261 120.400 0.007 0.000 2.147 143 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 143 K C 2.269 178.798 176.600 -0.119 0.000 1.049 143 K CA 1.115 57.351 56.287 -0.085 0.000 0.936 143 K CB -1.185 31.324 32.500 0.014 0.000 0.722 143 K HN 0.406 nan 8.250 nan 0.000 0.446 144 A N 0.979 123.747 122.820 -0.087 0.000 1.898 144 A HA -0.098 4.221 4.320 -0.002 0.000 0.216 144 A C 2.490 180.006 177.584 -0.115 0.000 1.181 144 A CA 1.451 53.441 52.037 -0.080 0.000 0.620 144 A CB -0.521 18.436 19.000 -0.071 0.000 0.819 144 A HN 0.060 nan 8.150 nan 0.000 0.442 145 V N -0.026 119.776 119.914 -0.186 0.000 2.379 145 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 145 V C 2.525 178.498 176.094 -0.201 0.000 1.044 145 V CA 2.006 64.175 62.300 -0.217 0.000 1.036 145 V CB -0.555 31.116 31.823 -0.253 0.000 0.664 145 V HN 0.727 nan 8.190 nan 0.000 0.453 146 E N 0.718 120.723 120.200 -0.325 0.000 2.051 146 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 146 E C 2.283 178.802 176.600 -0.135 0.000 0.991 146 E CA 1.540 57.765 56.400 -0.292 0.000 0.799 146 E CB -0.408 29.019 29.700 -0.454 0.000 0.748 146 E HN 0.553 nan 8.360 nan 0.000 0.449 147 G N 0.026 108.765 108.800 -0.103 0.000 2.442 147 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.219 147 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.219 147 G C 1.437 176.319 174.900 -0.031 0.000 1.141 147 G CA 1.023 46.093 45.100 -0.050 0.000 0.763 147 G HN 0.429 nan 8.290 nan 0.000 0.554 148 Y N 0.969 121.176 120.300 -0.155 0.000 2.200 148 Y HA -0.079 4.470 4.550 -0.002 0.000 0.290 148 Y C 2.766 178.558 175.900 -0.180 0.000 1.137 148 Y CA 1.507 59.503 58.100 -0.173 0.000 1.163 148 Y CB -0.054 38.266 38.460 -0.233 0.000 0.988 148 Y HN 0.042 nan 8.280 nan 0.000 0.518 149 V N 0.307 120.191 119.914 -0.051 0.000 2.548 149 V HA -0.282 3.836 4.120 -0.002 0.000 0.249 149 V C 2.347 178.405 176.094 -0.060 0.000 1.055 149 V CA 1.672 63.935 62.300 -0.062 0.000 1.065 149 V CB -0.603 31.231 31.823 0.020 0.000 0.681 149 V HN 0.442 nan 8.190 nan 0.000 0.462 150 L N 0.033 121.215 121.223 -0.068 0.000 2.093 150 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 150 L C 2.599 179.421 176.870 -0.079 0.000 1.085 150 L CA 1.512 56.320 54.840 -0.053 0.000 0.755 150 L CB -0.551 41.483 42.059 -0.042 0.000 0.904 150 L HN 0.370 nan 8.230 nan 0.000 0.435 151 A N -0.915 121.825 122.820 -0.132 0.000 2.067 151 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 151 A C 0.840 178.308 177.584 -0.195 0.000 1.156 151 A CA 0.786 52.731 52.037 -0.154 0.000 0.683 151 A CB -0.096 18.800 19.000 -0.173 0.000 0.808 151 A HN 0.412 nan 8.150 nan 0.000 0.455 152 N N -0.344 118.203 118.700 -0.256 0.000 2.844 152 N HA 0.218 4.957 4.740 -0.002 0.000 0.268 152 N C -2.484 173.020 175.510 -0.010 0.000 1.574 152 N CA -1.101 51.832 53.050 -0.194 0.000 0.838 152 N CB 1.173 39.418 38.487 -0.403 0.000 1.177 152 N HN 0.019 nan 8.380 nan 0.000 0.495 153 P HA -0.148 nan 4.420 nan 0.000 0.217 153 P C 0.058 177.387 177.300 0.048 0.000 1.162 153 P CA 1.505 64.624 63.100 0.030 0.000 0.901 153 P CB 0.276 31.976 31.700 -0.001 0.000 0.793 154 N N -0.937 117.771 118.700 0.013 0.000 3.170 154 N HA 0.105 4.843 4.740 -0.002 0.000 0.305 154 N C -0.067 175.418 175.510 -0.041 0.000 1.499 154 N CA -0.341 52.682 53.050 -0.045 0.000 1.110 154 N CB -0.279 38.182 38.487 -0.044 0.000 1.390 154 N HN 0.340 nan 8.380 nan 0.000 0.508 155 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 155 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 155 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 155 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758