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 2h6l_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVFEFEVGKG FLLRLDYGKD LVRQIEEFLE EKGIHAAHIS AIGAVRSAVI DATA SEQUENCE GYYDQEKKEY VKKELXEPLE ILSLSGNVSX KDSKPFCHIH VLLGKDGEVY DATA SEQUENCE GGHLFSAEVF ACEVFVLPLS GEAPERAFDE QTGLFLWLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.025 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.577 32.500 0.128 0.000 1.064 3 V N 3.387 123.152 119.914 -0.248 0.000 2.409 3 V HA 0.565 4.686 4.120 0.001 0.000 0.291 3 V C -0.901 174.926 176.094 -0.445 0.000 1.020 3 V CA -0.740 61.455 62.300 -0.175 0.000 0.848 3 V CB 0.907 32.666 31.823 -0.106 0.000 0.990 3 V HN 0.556 nan 8.190 nan 0.000 0.430 4 F N 2.558 122.477 119.950 -0.051 0.000 2.402 4 F HA 0.509 5.036 4.527 0.001 0.000 0.355 4 F C 0.383 175.952 175.800 -0.386 0.000 1.123 4 F CA -0.507 57.346 58.000 -0.246 0.000 1.021 4 F CB 1.528 40.422 39.000 -0.177 0.000 1.160 4 F HN 0.471 nan 8.300 nan 0.000 0.451 5 E N 3.315 123.247 120.200 -0.445 0.000 2.231 5 E HA 0.659 5.010 4.350 0.001 0.000 0.277 5 E C -1.454 174.726 176.600 -0.700 0.000 0.999 5 E CA -0.300 55.887 56.400 -0.356 0.000 0.827 5 E CB 1.059 30.640 29.700 -0.198 0.000 1.101 5 E HN 0.459 nan 8.360 nan 0.000 0.393 6 F N 0.749 120.714 119.950 0.025 0.000 2.715 6 F HA 0.412 4.940 4.527 0.001 0.000 0.318 6 F C -0.237 175.569 175.800 0.011 0.000 1.141 6 F CA -0.923 57.086 58.000 0.015 0.000 0.950 6 F CB 1.737 40.742 39.000 0.008 0.000 1.374 6 F HN 0.317 nan 8.300 nan 0.000 0.477 7 E N 0.782 121.124 120.200 0.237 0.000 2.266 7 E HA 0.620 4.971 4.350 0.001 0.000 0.268 7 E C -1.472 175.192 176.600 0.107 0.000 0.879 7 E CA -0.980 55.495 56.400 0.126 0.000 0.762 7 E CB 2.896 32.645 29.700 0.081 0.000 1.199 7 E HN 0.466 nan 8.360 nan 0.000 0.422 8 V N -0.183 119.775 119.914 0.072 0.000 2.713 8 V HA 0.919 5.040 4.120 0.001 0.000 0.307 8 V C 0.307 176.421 176.094 0.033 0.000 1.052 8 V CA 0.166 62.495 62.300 0.048 0.000 0.967 8 V CB 1.481 33.333 31.823 0.049 0.000 1.019 8 V HN 0.844 nan 8.190 nan 0.000 0.459 9 G N 2.768 111.578 108.800 0.017 0.000 3.198 9 G HA2 0.227 4.187 3.960 0.001 0.000 0.212 9 G HA3 0.227 4.187 3.960 0.001 0.000 0.212 9 G C 0.266 175.149 174.900 -0.029 0.000 1.467 9 G CA -0.376 44.725 45.100 0.002 0.000 0.740 9 G HN 0.659 nan 8.290 nan 0.000 0.930 10 K N 0.089 120.455 120.400 -0.057 0.000 2.132 10 K HA 0.645 4.965 4.320 0.001 0.000 0.241 10 K C -0.492 175.990 176.600 -0.196 0.000 1.000 10 K CA -0.291 55.892 56.287 -0.173 0.000 0.911 10 K CB 1.938 34.290 32.500 -0.246 0.000 1.093 10 K HN 0.313 nan 8.250 nan 0.000 0.460 11 G N 0.641 109.215 108.800 -0.377 0.000 2.706 11 G HA2 0.662 4.622 3.960 0.001 0.000 0.297 11 G HA3 0.662 4.622 3.960 0.001 0.000 0.297 11 G C -1.748 172.898 174.900 -0.424 0.000 1.403 11 G CA -0.516 44.476 45.100 -0.180 0.000 0.954 11 G HN 0.304 nan 8.290 nan 0.000 0.500 12 F N 0.098 120.111 119.950 0.105 0.000 2.569 12 F HA 0.620 5.148 4.527 0.001 0.000 0.312 12 F C -0.125 175.723 175.800 0.080 0.000 1.109 12 F CA -0.782 57.260 58.000 0.070 0.000 0.919 12 F CB 2.607 41.631 39.000 0.040 0.000 1.211 12 F HN 0.168 nan 8.300 nan 0.000 0.446 13 L N 4.580 125.941 121.223 0.230 0.000 2.356 13 L HA 0.641 4.981 4.340 0.001 0.000 0.277 13 L C -1.112 175.759 176.870 0.003 0.000 0.996 13 L CA -0.637 54.284 54.840 0.136 0.000 0.822 13 L CB 1.769 43.892 42.059 0.108 0.000 1.256 13 L HN 0.481 nan 8.230 nan 0.000 0.413 14 L N 3.480 124.655 121.223 -0.081 0.000 2.346 14 L HA 0.622 4.963 4.340 0.001 0.000 0.274 14 L C -0.243 176.571 176.870 -0.093 0.000 1.007 14 L CA -0.718 54.024 54.840 -0.164 0.000 0.818 14 L CB 2.147 43.997 42.059 -0.349 0.000 1.284 14 L HN 0.551 nan 8.230 nan 0.000 0.424 15 R N 2.461 122.914 120.500 -0.078 0.000 2.239 15 R HA 0.481 4.822 4.340 0.001 0.000 0.332 15 R C -1.100 175.167 176.300 -0.055 0.000 0.988 15 R CA -0.781 55.289 56.100 -0.050 0.000 0.859 15 R CB 0.803 31.083 30.300 -0.035 0.000 1.148 15 R HN 0.431 nan 8.270 nan 0.000 0.482 16 L N 2.709 123.902 121.223 -0.051 0.000 2.464 16 L HA 0.153 4.494 4.340 0.001 0.000 0.264 16 L C 0.331 177.189 176.870 -0.020 0.000 1.199 16 L CA 0.457 55.271 54.840 -0.043 0.000 0.818 16 L CB 0.623 42.657 42.059 -0.041 0.000 1.102 16 L HN 0.596 nan 8.230 nan 0.000 0.473 17 D N 0.369 120.764 120.400 -0.009 0.000 2.304 17 D HA 0.030 4.671 4.640 0.001 0.000 0.250 17 D C -0.446 175.881 176.300 0.045 0.000 1.107 17 D CA -0.135 53.878 54.000 0.022 0.000 0.885 17 D CB 0.643 41.456 40.800 0.022 0.000 1.192 17 D HN 0.348 nan 8.370 nan 0.000 0.436 18 Y N 0.922 121.179 120.300 -0.071 0.000 2.610 18 Y HA 0.248 4.798 4.550 0.001 0.000 0.332 18 Y C 1.479 177.361 175.900 -0.029 0.000 1.201 18 Y CA 1.010 59.065 58.100 -0.076 0.000 1.465 18 Y CB 0.542 38.922 38.460 -0.133 0.000 1.283 18 Y HN 0.677 nan 8.280 nan 0.000 0.563 19 G N 3.473 111.987 108.800 -0.477 0.000 2.162 19 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 19 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 19 G C -0.019 174.823 174.900 -0.096 0.000 0.976 19 G CA 0.253 45.191 45.100 -0.270 0.000 0.655 19 G HN 0.510 nan 8.290 nan 0.000 0.533 20 K N 0.417 120.775 120.400 -0.072 0.000 2.221 20 K HA 0.483 4.804 4.320 0.001 0.000 0.243 20 K C -0.470 176.104 176.600 -0.043 0.000 0.968 20 K CA -0.970 55.295 56.287 -0.036 0.000 0.846 20 K CB 1.348 33.840 32.500 -0.013 0.000 1.141 20 K HN 0.202 nan 8.250 nan 0.000 0.434 21 D N 1.193 121.576 120.400 -0.029 0.000 2.417 21 D HA -0.005 4.635 4.640 0.001 0.000 0.250 21 D C 1.284 177.566 176.300 -0.030 0.000 1.166 21 D CA 0.030 54.014 54.000 -0.027 0.000 0.881 21 D CB 0.679 41.469 40.800 -0.017 0.000 1.164 21 D HN 0.447 nan 8.370 nan 0.000 0.467 22 L N 4.180 125.382 121.223 -0.033 0.000 1.970 22 L HA -0.207 4.133 4.340 0.001 0.000 0.212 22 L C 1.835 178.677 176.870 -0.046 0.000 1.071 22 L CA 1.330 56.147 54.840 -0.039 0.000 0.751 22 L CB -0.153 41.884 42.059 -0.038 0.000 0.889 22 L HN 0.478 nan 8.230 nan 0.000 0.432 23 V N 0.039 119.921 119.914 -0.052 0.000 2.332 23 V HA -0.264 3.857 4.120 0.001 0.000 0.248 23 V C 2.775 178.836 176.094 -0.055 0.000 1.055 23 V CA 1.752 64.009 62.300 -0.072 0.000 1.038 23 V CB -0.994 30.778 31.823 -0.086 0.000 0.651 23 V HN 0.458 nan 8.190 nan 0.000 0.450 24 R N 0.186 120.665 120.500 -0.034 0.000 2.081 24 R HA -0.140 4.200 4.340 0.001 0.000 0.235 24 R C 2.288 178.581 176.300 -0.011 0.000 1.131 24 R CA 1.430 57.518 56.100 -0.020 0.000 0.960 24 R CB -0.690 29.603 30.300 -0.011 0.000 0.856 24 R HN 0.643 nan 8.270 nan 0.000 0.436 25 Q N 0.165 119.957 119.800 -0.013 0.000 2.084 25 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 25 Q C 2.302 178.313 176.000 0.019 0.000 0.978 25 Q CA 1.230 57.032 55.803 -0.002 0.000 0.844 25 Q CB -0.153 28.574 28.738 -0.019 0.000 0.898 25 Q HN 0.343 nan 8.270 nan 0.000 0.426 26 I N 0.927 121.495 120.570 -0.002 0.000 2.226 26 I HA -0.261 3.910 4.170 0.001 0.000 0.245 26 I C 2.112 178.269 176.117 0.067 0.000 1.100 26 I CA 1.207 62.525 61.300 0.029 0.000 1.374 26 I CB -0.302 37.682 38.000 -0.027 0.000 1.057 26 I HN 0.232 nan 8.210 nan 0.000 0.413 27 E N 0.717 120.921 120.200 0.006 0.000 2.110 27 E HA -0.240 4.111 4.350 0.001 0.000 0.193 27 E C 2.006 178.607 176.600 0.003 0.000 0.988 27 E CA 1.166 57.562 56.400 -0.008 0.000 0.804 27 E CB -0.127 29.555 29.700 -0.029 0.000 0.745 27 E HN 0.581 nan 8.360 nan 0.000 0.458 28 E N 0.266 120.478 120.200 0.021 0.000 2.106 28 E HA -0.168 4.182 4.350 0.001 0.000 0.192 28 E C 1.853 178.464 176.600 0.018 0.000 0.984 28 E CA 0.740 57.149 56.400 0.016 0.000 0.806 28 E CB -0.189 29.526 29.700 0.025 0.000 0.750 28 E HN 0.178 nan 8.360 nan 0.000 0.458 29 F N 1.675 121.571 119.950 -0.091 0.000 2.102 29 F HA -0.164 4.364 4.527 0.001 0.000 0.298 29 F C 1.848 177.557 175.800 -0.151 0.000 1.105 29 F CA 1.294 59.214 58.000 -0.134 0.000 1.239 29 F CB -0.199 38.705 39.000 -0.161 0.000 0.991 29 F HN -0.100 nan 8.300 nan 0.000 0.474 30 L N 0.009 121.077 121.223 -0.258 0.000 2.083 30 L HA -0.186 4.154 4.340 0.001 0.000 0.209 30 L C 2.529 179.251 176.870 -0.246 0.000 1.083 30 L CA 1.383 56.035 54.840 -0.314 0.000 0.752 30 L CB -0.832 41.171 42.059 -0.094 0.000 0.899 30 L HN 0.155 nan 8.230 nan 0.000 0.433 31 E N 0.147 120.257 120.200 -0.150 0.000 2.047 31 E HA -0.264 4.087 4.350 0.001 0.000 0.191 31 E C 2.023 178.544 176.600 -0.131 0.000 0.987 31 E CA 1.246 57.591 56.400 -0.092 0.000 0.799 31 E CB -0.055 29.613 29.700 -0.052 0.000 0.752 31 E HN 0.535 nan 8.360 nan 0.000 0.449 32 E N 0.814 120.905 120.200 -0.183 0.000 2.110 32 E HA -0.182 4.168 4.350 0.001 0.000 0.193 32 E C 1.583 178.036 176.600 -0.244 0.000 0.988 32 E CA 1.054 57.346 56.400 -0.180 0.000 0.804 32 E CB 0.252 29.857 29.700 -0.158 0.000 0.745 32 E HN -0.075 nan 8.360 nan 0.000 0.458 33 K N -0.747 119.400 120.400 -0.422 0.000 2.379 33 K HA 0.091 4.411 4.320 0.001 0.000 0.194 33 K C 0.968 177.412 176.600 -0.261 0.000 1.031 33 K CA 0.784 56.824 56.287 -0.411 0.000 1.037 33 K CB 0.706 32.754 32.500 -0.753 0.000 0.824 33 K HN 0.295 nan 8.250 nan 0.000 0.516 34 G N 2.417 111.094 108.800 -0.205 0.000 2.225 34 G HA2 -0.192 3.768 3.960 0.001 0.000 0.264 34 G HA3 -0.192 3.768 3.960 0.001 0.000 0.264 34 G C -0.111 174.674 174.900 -0.191 0.000 1.060 34 G CA -0.251 44.769 45.100 -0.133 0.000 0.833 34 G HN 0.136 nan 8.290 nan 0.000 0.498 35 I N 0.703 121.194 120.570 -0.131 0.000 2.312 35 I HA 0.274 4.445 4.170 0.001 0.000 0.291 35 I C 1.141 177.323 176.117 0.108 0.000 1.031 35 I CA -0.222 61.023 61.300 -0.091 0.000 1.293 35 I CB 0.394 38.314 38.000 -0.133 0.000 1.403 35 I HN 0.307 nan 8.210 nan 0.000 0.484 36 H N 4.041 123.072 119.070 -0.066 0.000 2.648 36 H HA 0.478 5.034 4.556 0.001 0.000 0.265 36 H C 0.454 175.738 175.328 -0.073 0.000 0.961 36 H CA -0.170 55.850 56.048 -0.047 0.000 1.185 36 H CB 1.273 31.024 29.762 -0.019 0.000 1.449 36 H HN 0.697 nan 8.280 nan 0.000 0.523 37 A N 1.087 123.902 122.820 -0.009 0.000 2.459 37 A HA 0.769 5.090 4.320 0.001 0.000 0.296 37 A C -1.193 176.244 177.584 -0.244 0.000 1.039 37 A CA -0.039 51.885 52.037 -0.190 0.000 0.698 37 A CB 1.433 20.233 19.000 -0.333 0.000 1.261 37 A HN 0.268 nan 8.150 nan 0.000 0.405 38 A N 1.341 124.024 122.820 -0.228 0.000 2.544 38 A HA 0.695 5.016 4.320 0.001 0.000 0.291 38 A C -1.422 176.111 177.584 -0.084 0.000 1.055 38 A CA -0.467 51.469 52.037 -0.168 0.000 0.651 38 A CB 0.602 19.543 19.000 -0.099 0.000 1.296 38 A HN 1.355 nan 8.150 nan 0.000 0.431 39 H N 0.683 119.654 119.070 -0.166 0.000 2.457 39 H HA 0.758 5.315 4.556 0.001 0.000 0.335 39 H C -1.298 173.951 175.328 -0.133 0.000 1.115 39 H CA -0.455 55.526 56.048 -0.113 0.000 1.219 39 H CB 0.844 30.558 29.762 -0.080 0.000 1.471 39 H HN 0.546 nan 8.280 nan 0.000 0.491 40 I N 2.767 122.968 120.570 -0.615 0.000 2.646 40 I HA 0.237 4.407 4.170 0.001 0.000 0.299 40 I C -0.288 175.530 176.117 -0.498 0.000 1.036 40 I CA -0.585 60.436 61.300 -0.464 0.000 1.074 40 I CB 2.099 39.952 38.000 -0.246 0.000 1.258 40 I HN 0.421 nan 8.210 nan 0.000 0.430 41 S N 3.441 119.001 115.700 -0.233 0.000 2.537 41 S HA 0.922 5.393 4.470 0.001 0.000 0.270 41 S C -1.559 173.045 174.600 0.006 0.000 1.142 41 S CA -0.288 57.867 58.200 -0.076 0.000 0.870 41 S CB 1.829 65.066 63.200 0.062 0.000 1.112 41 S HN 0.892 nan 8.310 nan 0.000 0.466 42 A N 2.679 125.503 122.820 0.006 0.000 2.608 42 A HA 0.855 5.175 4.320 0.001 0.000 0.292 42 A C -1.298 176.295 177.584 0.016 0.000 1.066 42 A CA -0.615 51.430 52.037 0.013 0.000 0.676 42 A CB 0.866 19.859 19.000 -0.012 0.000 1.277 42 A HN 1.586 nan 8.150 nan 0.000 0.413 43 I N -2.353 118.229 120.570 0.020 0.000 3.191 43 I HA 0.999 5.169 4.170 0.001 0.000 0.313 43 I C 0.204 176.340 176.117 0.032 0.000 1.193 43 I CA -0.351 60.964 61.300 0.024 0.000 0.968 43 I CB 2.068 40.081 38.000 0.023 0.000 1.262 43 I HN 2.010 nan 8.210 nan 0.000 0.456 44 G N 1.624 110.451 108.800 0.045 0.000 2.292 44 G HA2 0.556 4.516 3.960 0.001 0.000 0.194 44 G HA3 0.556 4.516 3.960 0.001 0.000 0.194 44 G C -1.653 173.301 174.900 0.090 0.000 1.329 44 G CA 0.025 45.167 45.100 0.072 0.000 1.100 44 G HN 1.732 nan 8.290 nan 0.000 0.470 45 A N -1.325 121.577 122.820 0.136 0.000 2.572 45 A HA 1.009 5.330 4.320 0.001 0.000 0.295 45 A C -0.406 177.265 177.584 0.144 0.000 1.072 45 A CA 0.184 52.297 52.037 0.127 0.000 0.691 45 A CB 1.568 20.649 19.000 0.135 0.000 1.291 45 A HN 2.335 nan 8.150 nan 0.000 0.404 46 V N -0.754 119.201 119.914 0.067 0.000 3.001 46 V HA 0.653 4.774 4.120 0.001 0.000 0.314 46 V C 0.588 176.681 176.094 -0.001 0.000 1.099 46 V CA -0.861 61.467 62.300 0.046 0.000 0.989 46 V CB 1.727 33.558 31.823 0.014 0.000 1.040 46 V HN 0.944 nan 8.190 nan 0.000 0.434 47 R N 1.483 121.975 120.500 -0.014 0.000 2.173 47 R HA 0.311 4.652 4.340 0.001 0.000 0.208 47 R C 0.581 176.855 176.300 -0.043 0.000 1.035 47 R CA 1.098 57.172 56.100 -0.043 0.000 1.004 47 R CB 0.235 30.504 30.300 -0.052 0.000 0.917 47 R HN 0.999 nan 8.270 nan 0.000 0.462 48 S N -1.190 114.488 115.700 -0.037 0.000 2.636 48 S HA 0.790 5.261 4.470 0.001 0.000 0.268 48 S C -1.449 173.134 174.600 -0.029 0.000 1.159 48 S CA -0.572 57.606 58.200 -0.037 0.000 0.815 48 S CB 2.079 65.257 63.200 -0.036 0.000 1.130 48 S HN 0.166 nan 8.310 nan 0.000 0.471 49 A N -0.230 122.572 122.820 -0.031 0.000 2.566 49 A HA 0.748 5.069 4.320 0.001 0.000 0.290 49 A C -1.908 175.673 177.584 -0.005 0.000 1.071 49 A CA -0.596 51.433 52.037 -0.013 0.000 0.658 49 A CB 1.039 20.033 19.000 -0.009 0.000 1.285 49 A HN 1.633 nan 8.150 nan 0.000 0.427 50 V N 1.884 121.823 119.914 0.040 0.000 2.488 50 V HA 0.552 4.672 4.120 0.001 0.000 0.293 50 V C -0.153 176.065 176.094 0.207 0.000 1.027 50 V CA -0.043 62.307 62.300 0.084 0.000 0.862 50 V CB 0.905 32.770 31.823 0.071 0.000 1.008 50 V HN 1.027 nan 8.190 nan 0.000 0.428 51 I N 1.861 122.549 120.570 0.197 0.000 3.617 51 I HA 1.143 5.313 4.170 0.001 0.000 0.283 51 I C 0.306 176.647 176.117 0.373 0.000 1.160 51 I CA -0.927 60.521 61.300 0.248 0.000 1.084 51 I CB 2.390 40.458 38.000 0.114 0.000 1.365 51 I HN 0.699 nan 8.210 nan 0.000 0.494 52 G N 0.091 109.086 108.800 0.324 0.000 2.356 52 G HA2 0.469 4.429 3.960 0.001 0.000 0.294 52 G HA3 0.469 4.429 3.960 0.001 0.000 0.294 52 G C -2.150 172.973 174.900 0.371 0.000 1.423 52 G CA -0.604 44.707 45.100 0.352 0.000 0.806 52 G HN 1.021 nan 8.290 nan 0.000 0.527 53 Y N -1.412 119.086 120.300 0.330 0.000 2.570 53 Y HA 0.820 5.370 4.550 0.000 0.000 0.345 53 Y C -1.254 174.876 175.900 0.382 0.000 1.014 53 Y CA -2.264 56.018 58.100 0.304 0.000 1.063 53 Y CB 1.745 40.308 38.460 0.172 0.000 1.272 53 Y HN 0.644 nan 8.280 nan 0.000 0.477 54 Y N 2.748 123.233 120.300 0.308 0.000 2.367 54 Y HA 0.265 4.816 4.550 0.001 0.000 0.342 54 Y C -0.102 175.851 175.900 0.089 0.000 0.979 54 Y CA -1.031 57.057 58.100 -0.020 0.000 1.161 54 Y CB 0.623 38.927 38.460 -0.260 0.000 1.155 54 Y HN 0.812 nan 8.280 nan 0.000 0.503 55 D N 5.366 125.543 120.400 -0.372 0.000 2.338 55 D HA 0.002 4.642 4.640 0.001 0.000 0.255 55 D C 0.264 176.275 176.300 -0.481 0.000 1.237 55 D CA 0.336 54.197 54.000 -0.232 0.000 0.883 55 D CB 1.074 41.756 40.800 -0.196 0.000 1.087 55 D HN 0.809 nan 8.370 nan 0.000 0.485 56 Q N 2.226 121.922 119.800 -0.174 0.000 2.488 56 Q HA -0.114 4.226 4.340 0.001 0.000 0.211 56 Q C 0.720 176.668 176.000 -0.085 0.000 0.967 56 Q CA 0.745 56.503 55.803 -0.075 0.000 0.926 56 Q CB 0.501 29.275 28.738 0.060 0.000 0.992 56 Q HN 0.426 nan 8.270 nan 0.000 0.506 57 E N 0.730 120.865 120.200 -0.108 0.000 2.094 57 E HA 0.020 4.370 4.350 0.001 0.000 0.193 57 E C 1.296 177.838 176.600 -0.096 0.000 0.950 57 E CA 0.742 57.099 56.400 -0.072 0.000 0.842 57 E CB 0.294 29.967 29.700 -0.045 0.000 0.816 57 E HN 0.055 nan 8.360 nan 0.000 0.465 58 K N 0.574 120.896 120.400 -0.129 0.000 2.362 58 K HA 0.001 4.321 4.320 0.001 0.000 0.200 58 K C -0.223 176.274 176.600 -0.171 0.000 1.046 58 K CA 0.443 56.656 56.287 -0.123 0.000 0.952 58 K CB 0.016 32.447 32.500 -0.115 0.000 0.753 58 K HN -0.052 nan 8.250 nan 0.000 0.466 59 K N 1.548 121.759 120.400 -0.314 0.000 3.244 59 K HA -0.207 4.114 4.320 0.001 0.000 0.270 59 K C -1.021 175.357 176.600 -0.369 0.000 1.016 59 K CA 0.975 57.034 56.287 -0.380 0.000 0.754 59 K CB -1.384 31.093 32.500 -0.039 0.000 1.326 59 K HN 0.563 nan 8.250 nan 0.000 0.465 60 E N -1.018 118.789 120.200 -0.655 0.000 2.392 60 E HA 0.337 4.688 4.350 0.001 0.000 0.279 60 E C -1.060 175.344 176.600 -0.326 0.000 0.964 60 E CA -1.159 55.076 56.400 -0.276 0.000 0.777 60 E CB 0.852 30.494 29.700 -0.097 0.000 1.249 60 E HN 0.038 nan 8.360 nan 0.000 0.449 61 Y N 0.621 120.962 120.300 0.067 0.000 2.326 61 Y HA 0.384 4.934 4.550 0.000 0.000 0.333 61 Y C 0.095 175.921 175.900 -0.123 0.000 1.240 61 Y CA -0.257 57.895 58.100 0.086 0.000 1.365 61 Y CB 1.558 40.187 38.460 0.282 0.000 1.289 61 Y HN 0.304 nan 8.280 nan 0.000 0.548 62 V N 3.938 123.793 119.914 -0.099 0.000 2.376 62 V HA 0.308 4.429 4.120 0.001 0.000 0.287 62 V C -0.496 175.462 176.094 -0.227 0.000 1.015 62 V CA -1.410 60.690 62.300 -0.334 0.000 0.834 62 V CB 1.112 32.444 31.823 -0.819 0.000 1.001 62 V HN 0.649 nan 8.190 nan 0.000 0.428 63 K N 3.360 123.683 120.400 -0.127 0.000 2.098 63 K HA 0.639 4.959 4.320 0.001 0.000 0.257 63 K C -0.380 176.203 176.600 -0.029 0.000 0.999 63 K CA -0.715 55.532 56.287 -0.067 0.000 0.924 63 K CB 1.386 33.754 32.500 -0.220 0.000 1.028 63 K HN 0.511 nan 8.250 nan 0.000 0.466 64 K N 1.782 122.196 120.400 0.024 0.000 2.535 64 K HA 0.164 4.484 4.320 0.001 0.000 0.250 64 K C -1.317 175.268 176.600 -0.024 0.000 0.948 64 K CA -0.370 55.922 56.287 0.009 0.000 0.796 64 K CB 1.498 34.027 32.500 0.048 0.000 1.216 64 K HN 0.533 nan 8.250 nan 0.000 0.432 65 E N 3.826 123.995 120.200 -0.053 0.000 2.266 65 E HA 0.404 4.754 4.350 0.001 0.000 0.277 65 E C -0.588 175.944 176.600 -0.113 0.000 1.018 65 E CA -0.533 55.828 56.400 -0.066 0.000 0.840 65 E CB 1.440 31.107 29.700 -0.055 0.000 1.082 65 E HN 0.376 nan 8.360 nan 0.000 0.395 69 P HA 0.102 nan 4.420 nan 0.000 0.264 69 P C -1.164 176.105 177.300 -0.051 0.000 1.183 69 P CA -0.015 63.033 63.100 -0.086 0.000 0.763 69 P CB 0.317 31.927 31.700 -0.150 0.000 0.807 70 L N 2.473 123.672 121.223 -0.040 0.000 2.424 70 L HA 0.352 4.692 4.340 0.001 0.000 0.258 70 L C 0.030 176.900 176.870 0.001 0.000 0.995 70 L CA -0.711 54.132 54.840 0.005 0.000 0.821 70 L CB 1.826 43.917 42.059 0.053 0.000 1.383 70 L HN 0.279 nan 8.230 nan 0.000 0.410 71 E N 1.906 122.115 120.200 0.014 0.000 2.313 71 E HA 0.369 4.720 4.350 0.001 0.000 0.272 71 E C -0.576 176.045 176.600 0.035 0.000 1.038 71 E CA -0.397 56.015 56.400 0.021 0.000 0.863 71 E CB 1.627 31.337 29.700 0.017 0.000 1.060 71 E HN 0.382 nan 8.360 nan 0.000 0.402 72 I N 4.077 124.669 120.570 0.037 0.000 2.294 72 I HA 0.001 4.171 4.170 0.001 0.000 0.295 72 I C 1.444 177.579 176.117 0.030 0.000 1.098 72 I CA -0.033 61.287 61.300 0.034 0.000 1.277 72 I CB 0.238 38.256 38.000 0.030 0.000 1.434 72 I HN 0.334 nan 8.210 nan 0.000 0.498 73 L N 3.639 124.880 121.223 0.030 0.000 2.240 73 L HA 0.056 4.397 4.340 0.001 0.000 0.211 73 L C 0.935 177.820 176.870 0.024 0.000 1.106 73 L CA 0.825 55.679 54.840 0.024 0.000 0.793 73 L CB -0.205 41.866 42.059 0.021 0.000 0.927 73 L HN 0.584 nan 8.230 nan 0.000 0.446 74 S N -0.471 115.244 115.700 0.026 0.000 2.563 74 S HA 0.520 4.990 4.470 0.001 0.000 0.279 74 S C -1.509 173.104 174.600 0.021 0.000 1.155 74 S CA -0.596 57.619 58.200 0.026 0.000 0.928 74 S CB 1.376 64.594 63.200 0.031 0.000 1.107 74 S HN 0.088 nan 8.310 nan 0.000 0.462 75 L N 3.926 125.156 121.223 0.012 0.000 2.482 75 L HA 0.803 5.143 4.340 0.001 0.000 0.269 75 L C -0.893 175.962 176.870 -0.025 0.000 0.967 75 L CA 0.096 54.931 54.840 -0.008 0.000 0.851 75 L CB 1.727 43.775 42.059 -0.018 0.000 1.242 75 L HN 0.675 nan 8.230 nan 0.000 0.404 76 S N 2.861 118.540 115.700 -0.036 0.000 2.546 76 S HA 1.011 5.482 4.470 0.001 0.000 0.274 76 S C -0.542 173.984 174.600 -0.124 0.000 1.121 76 S CA 0.258 58.418 58.200 -0.066 0.000 0.887 76 S CB 1.986 65.191 63.200 0.008 0.000 1.094 76 S HN 1.043 nan 8.310 nan 0.000 0.474 77 G N 2.334 111.035 108.800 -0.165 0.000 2.427 77 G HA2 0.501 4.461 3.960 0.001 0.000 0.306 77 G HA3 0.501 4.461 3.960 0.001 0.000 0.306 77 G C -2.012 172.835 174.900 -0.089 0.000 1.280 77 G CA -0.439 44.558 45.100 -0.172 0.000 0.837 77 G HN 1.155 nan 8.290 nan 0.000 0.482 78 N N -2.188 116.498 118.700 -0.024 0.000 2.610 78 N HA 0.683 5.424 4.740 0.001 0.000 0.264 78 N C -1.458 174.100 175.510 0.080 0.000 1.348 78 N CA -0.761 52.334 53.050 0.074 0.000 0.819 78 N CB 2.136 40.770 38.487 0.244 0.000 1.521 78 N HN 0.580 nan 8.380 nan 0.000 0.497 79 V N 0.039 119.983 119.914 0.050 0.000 2.628 79 V HA 0.891 5.012 4.120 0.001 0.000 0.306 79 V C -0.244 175.888 176.094 0.063 0.000 1.045 79 V CA -0.338 61.989 62.300 0.046 0.000 0.905 79 V CB 0.997 32.812 31.823 -0.014 0.000 0.997 79 V HN 1.102 nan 8.190 nan 0.000 0.436 83 D N 3.065 123.395 120.400 -0.117 0.000 2.708 83 D HA -0.195 4.446 4.640 0.001 0.000 0.236 83 D C -0.246 176.017 176.300 -0.063 0.000 1.146 83 D CA 1.961 55.907 54.000 -0.089 0.000 0.662 83 D CB -1.492 39.241 40.800 -0.112 0.000 1.059 83 D HN 1.138 nan 8.370 nan 0.000 0.428 84 S N -2.178 113.484 115.700 -0.064 0.000 3.641 84 S HA -0.346 4.125 4.470 0.001 0.000 0.346 84 S C 0.118 174.649 174.600 -0.114 0.000 1.074 84 S CA 1.848 60.000 58.200 -0.080 0.000 1.026 84 S CB -1.717 61.452 63.200 -0.052 0.000 0.908 84 S HN 0.979 nan 8.310 nan 0.000 0.479 85 K N -1.375 118.958 120.400 -0.112 0.000 2.562 85 K HA 0.661 4.981 4.320 0.001 0.000 0.267 85 K C -3.426 173.137 176.600 -0.061 0.000 0.938 85 K CA -2.208 54.013 56.287 -0.111 0.000 0.840 85 K CB 1.227 33.702 32.500 -0.042 0.000 1.390 85 K HN -0.004 nan 8.250 nan 0.000 0.428 86 P HA -0.089 nan 4.420 nan 0.000 0.258 86 P C -1.213 176.148 177.300 0.103 0.000 1.172 86 P CA 0.360 63.467 63.100 0.010 0.000 0.762 86 P CB -0.028 31.677 31.700 0.009 0.000 0.764 87 F N 4.895 124.836 119.950 -0.016 0.000 2.467 87 F HA 0.385 4.912 4.527 0.001 0.000 0.336 87 F C -0.542 175.281 175.800 0.040 0.000 1.123 87 F CA -0.704 57.299 58.000 0.006 0.000 0.964 87 F CB 1.014 40.018 39.000 0.007 0.000 1.136 87 F HN 0.281 nan 8.300 nan 0.000 0.447 88 C N 5.240 124.114 119.300 -0.710 0.000 2.388 88 C HA 0.313 4.774 4.460 0.001 0.000 0.362 88 C C -0.260 174.361 174.990 -0.616 0.000 1.266 88 C CA -0.367 58.360 59.018 -0.485 0.000 2.028 88 C CB -0.239 27.297 27.740 -0.339 0.000 2.440 88 C HN 0.845 nan 8.230 nan 0.000 0.547 89 H N 3.265 122.147 119.070 -0.314 0.000 2.762 89 H HA 0.648 5.204 4.556 0.001 0.000 0.310 89 H C -1.056 174.127 175.328 -0.242 0.000 1.004 89 H CA -0.559 55.361 56.048 -0.214 0.000 1.267 89 H CB 0.341 30.103 29.762 0.001 0.000 1.437 89 H HN 0.647 nan 8.280 nan 0.000 0.498 90 I N 4.606 125.064 120.570 -0.186 0.000 2.608 90 I HA 0.259 4.430 4.170 0.001 0.000 0.295 90 I C -0.499 175.551 176.117 -0.112 0.000 1.049 90 I CA -0.667 60.503 61.300 -0.216 0.000 1.063 90 I CB 2.452 40.341 38.000 -0.186 0.000 1.248 90 I HN 0.625 nan 8.210 nan 0.000 0.424 91 H N 4.009 122.928 119.070 -0.252 0.000 2.524 91 H HA 0.753 5.310 4.556 0.001 0.000 0.353 91 H C -0.929 174.339 175.328 -0.099 0.000 1.136 91 H CA -0.942 55.006 56.048 -0.167 0.000 1.193 91 H CB 2.800 32.492 29.762 -0.117 0.000 1.558 91 H HN 0.425 nan 8.280 nan 0.000 0.515 92 V N 0.951 120.877 119.914 0.021 0.000 3.181 92 V HA 0.616 4.736 4.120 0.001 0.000 0.308 92 V C -1.334 174.780 176.094 0.033 0.000 1.214 92 V CA -1.040 61.272 62.300 0.019 0.000 1.053 92 V CB 2.453 34.276 31.823 0.001 0.000 1.069 92 V HN 0.532 nan 8.190 nan 0.000 0.441 93 L N 2.082 123.330 121.223 0.042 0.000 2.441 93 L HA 0.685 5.026 4.340 0.001 0.000 0.270 93 L C -1.412 175.495 176.870 0.062 0.000 0.973 93 L CA -0.271 54.602 54.840 0.054 0.000 0.842 93 L CB 1.769 43.852 42.059 0.040 0.000 1.239 93 L HN 0.502 nan 8.230 nan 0.000 0.406 94 L N 2.484 123.768 121.223 0.102 0.000 2.341 94 L HA 1.030 5.370 4.340 0.001 0.000 0.267 94 L C 0.448 177.407 176.870 0.147 0.000 1.009 94 L CA -0.456 54.451 54.840 0.113 0.000 0.819 94 L CB 1.652 43.783 42.059 0.121 0.000 1.323 94 L HN 0.686 nan 8.230 nan 0.000 0.425 95 G N 1.367 110.230 108.800 0.104 0.000 2.350 95 G HA2 0.395 4.356 3.960 0.001 0.000 0.276 95 G HA3 0.395 4.356 3.960 0.001 0.000 0.276 95 G C -1.944 172.971 174.900 0.025 0.000 1.313 95 G CA -0.541 44.604 45.100 0.075 0.000 0.903 95 G HN 0.698 nan 8.290 nan 0.000 0.490 96 K N -0.393 120.002 120.400 -0.008 0.000 2.570 96 K HA 0.557 4.877 4.320 0.001 0.000 0.256 96 K C -0.657 175.925 176.600 -0.030 0.000 0.939 96 K CA -0.326 55.953 56.287 -0.013 0.000 0.833 96 K CB 2.455 34.952 32.500 -0.006 0.000 1.318 96 K HN 0.593 nan 8.250 nan 0.000 0.433 97 D N 1.748 122.133 120.400 -0.025 0.000 3.845 97 D HA -0.256 4.385 4.640 0.001 0.000 0.144 97 D C 1.066 177.340 176.300 -0.043 0.000 0.889 97 D CA 2.484 56.467 54.000 -0.029 0.000 1.096 97 D CB -1.155 39.630 40.800 -0.026 0.000 0.515 97 D HN 0.876 nan 8.370 nan 0.000 0.525 98 G N 0.881 109.651 108.800 -0.051 0.000 3.042 98 G HA2 0.086 4.046 3.960 0.001 0.000 0.212 98 G HA3 0.086 4.046 3.960 0.001 0.000 0.212 98 G C 0.324 175.158 174.900 -0.111 0.000 1.166 98 G CA 0.430 45.490 45.100 -0.067 0.000 0.767 98 G HN 0.360 nan 8.290 nan 0.000 0.546 99 E N 1.230 121.353 120.200 -0.128 0.000 1.936 99 E HA 0.396 4.746 4.350 0.001 0.000 0.267 99 E C -1.010 175.391 176.600 -0.331 0.000 1.076 99 E CA -0.239 56.020 56.400 -0.235 0.000 0.870 99 E CB 0.655 30.265 29.700 -0.150 0.000 1.093 99 E HN -0.041 nan 8.360 nan 0.000 0.411 100 V N 5.078 124.746 119.914 -0.409 0.000 2.604 100 V HA 0.408 4.529 4.120 0.001 0.000 0.305 100 V C -0.991 174.836 176.094 -0.446 0.000 1.043 100 V CA -0.746 61.360 62.300 -0.323 0.000 0.888 100 V CB 1.174 32.914 31.823 -0.138 0.000 0.995 100 V HN 0.495 nan 8.190 nan 0.000 0.429 101 Y N 1.372 121.681 120.300 0.015 0.000 2.570 101 Y HA 0.898 5.448 4.550 0.000 0.000 0.345 101 Y C 0.583 176.497 175.900 0.023 0.000 1.014 101 Y CA -0.684 57.431 58.100 0.024 0.000 1.063 101 Y CB 2.633 41.112 38.460 0.031 0.000 1.272 101 Y HN 0.812 nan 8.280 nan 0.000 0.477 102 G N -0.682 108.237 108.800 0.199 0.000 2.698 102 G HA2 0.636 4.596 3.960 0.001 0.000 0.293 102 G HA3 0.636 4.596 3.960 0.001 0.000 0.293 102 G C -0.862 174.091 174.900 0.088 0.000 1.437 102 G CA -0.241 44.924 45.100 0.108 0.000 0.852 102 G HN 1.105 nan 8.290 nan 0.000 0.499 103 G N -1.152 107.652 108.800 0.006 0.000 2.343 103 G HA2 0.436 4.396 3.960 0.001 0.000 0.289 103 G HA3 0.436 4.396 3.960 0.001 0.000 0.289 103 G C -1.268 173.486 174.900 -0.244 0.000 1.295 103 G CA -0.570 44.497 45.100 -0.055 0.000 0.869 103 G HN 1.234 nan 8.290 nan 0.000 0.522 104 H N -0.448 118.405 119.070 -0.361 0.000 2.886 104 H HA 0.491 5.047 4.556 0.001 0.000 0.329 104 H C 0.216 175.305 175.328 -0.398 0.000 1.044 104 H CA -0.088 55.717 56.048 -0.405 0.000 1.456 104 H CB 0.942 30.507 29.762 -0.328 0.000 1.464 104 H HN 0.578 nan 8.280 nan 0.000 0.573 105 L N 5.809 126.717 121.223 -0.525 0.000 2.290 105 L HA 0.165 4.506 4.340 0.001 0.000 0.284 105 L C -0.717 175.891 176.870 -0.438 0.000 1.078 105 L CA 0.332 54.968 54.840 -0.340 0.000 0.815 105 L CB 0.119 42.049 42.059 -0.215 0.000 1.162 105 L HN 0.738 nan 8.230 nan 0.000 0.435 106 F N 1.573 121.512 119.950 -0.019 0.000 2.453 106 F HA 0.310 4.838 4.527 0.001 0.000 0.284 106 F C 0.988 176.766 175.800 -0.037 0.000 1.065 106 F CA 0.577 58.571 58.000 -0.010 0.000 1.411 106 F CB 0.079 39.075 39.000 -0.006 0.000 1.131 106 F HN 0.621 nan 8.300 nan 0.000 0.582 107 S N -0.621 115.163 115.700 0.139 0.000 2.578 107 S HA 0.810 5.280 4.470 0.001 0.000 0.272 107 S C -1.306 173.309 174.600 0.025 0.000 1.145 107 S CA -0.412 57.822 58.200 0.056 0.000 0.835 107 S CB 1.426 64.661 63.200 0.058 0.000 1.104 107 S HN 0.526 nan 8.310 nan 0.000 0.458 108 A N 0.955 123.774 122.820 -0.001 0.000 2.532 108 A HA 0.694 5.014 4.320 0.001 0.000 0.296 108 A C -0.958 176.610 177.584 -0.026 0.000 1.058 108 A CA -0.511 51.519 52.037 -0.012 0.000 0.729 108 A CB 1.358 20.351 19.000 -0.012 0.000 1.285 108 A HN 0.967 nan 8.150 nan 0.000 0.396 109 E N 2.113 122.291 120.200 -0.036 0.000 2.223 109 E HA 0.439 4.789 4.350 0.001 0.000 0.282 109 E C -0.540 176.017 176.600 -0.071 0.000 1.046 109 E CA -0.351 56.010 56.400 -0.064 0.000 0.857 109 E CB 0.820 30.473 29.700 -0.078 0.000 1.055 109 E HN 0.466 nan 8.360 nan 0.000 0.409 110 V N 6.295 126.158 119.914 -0.086 0.000 2.637 110 V HA -0.044 4.077 4.120 0.001 0.000 0.296 110 V C 0.521 176.543 176.094 -0.120 0.000 1.046 110 V CA 0.330 62.591 62.300 -0.065 0.000 1.066 110 V CB 0.755 32.546 31.823 -0.054 0.000 0.968 110 V HN 0.760 nan 8.190 nan 0.000 0.483 111 F N 3.886 123.753 119.950 -0.138 0.000 2.390 111 F HA 0.662 5.190 4.527 0.001 0.000 0.281 111 F C 0.829 176.684 175.800 0.093 0.000 1.016 111 F CA 0.547 58.497 58.000 -0.085 0.000 1.286 111 F CB 0.273 39.270 39.000 -0.006 0.000 1.134 111 F HN 0.492 nan 8.300 nan 0.000 0.597 112 A N -0.069 122.805 122.820 0.090 0.000 2.480 112 A HA 0.582 4.902 4.320 0.001 0.000 0.289 112 A C -1.770 175.849 177.584 0.058 0.000 1.044 112 A CA -0.506 51.532 52.037 0.001 0.000 0.761 112 A CB 0.418 19.408 19.000 -0.016 0.000 1.289 112 A HN 0.315 nan 8.150 nan 0.000 0.401 113 C N 2.335 121.644 119.300 0.016 0.000 2.535 113 C HA 0.748 5.208 4.460 0.001 0.000 0.319 113 C C -0.922 174.064 174.990 -0.006 0.000 1.171 113 C CA -0.252 58.774 59.018 0.012 0.000 1.394 113 C CB 1.049 28.789 27.740 0.001 0.000 1.990 113 C HN 0.860 nan 8.230 nan 0.000 0.466 114 E N 4.219 124.420 120.200 0.001 0.000 2.155 114 E HA 0.520 4.870 4.350 0.001 0.000 0.264 114 E C -1.012 175.592 176.600 0.007 0.000 0.886 114 E CA -0.450 55.949 56.400 -0.001 0.000 0.752 114 E CB 1.898 31.602 29.700 0.008 0.000 1.133 114 E HN 0.523 nan 8.360 nan 0.000 0.414 115 V N 3.553 123.461 119.914 -0.010 0.000 2.483 115 V HA 0.349 4.469 4.120 0.001 0.000 0.295 115 V C -0.620 175.518 176.094 0.072 0.000 1.035 115 V CA -0.890 61.408 62.300 -0.003 0.000 0.896 115 V CB 0.981 32.757 31.823 -0.078 0.000 0.986 115 V HN 0.543 nan 8.190 nan 0.000 0.447 116 F N 5.484 125.397 119.950 -0.061 0.000 2.427 116 F HA 0.738 5.266 4.527 0.001 0.000 0.346 116 F C -0.449 175.341 175.800 -0.017 0.000 1.120 116 F CA -1.003 56.981 58.000 -0.027 0.000 1.033 116 F CB 1.457 40.447 39.000 -0.016 0.000 1.126 116 F HN 0.241 nan 8.300 nan 0.000 0.462 117 V N 7.885 127.499 119.914 -0.500 0.000 2.444 117 V HA 0.372 4.492 4.120 0.001 0.000 0.294 117 V C -0.984 174.759 176.094 -0.585 0.000 1.022 117 V CA -0.760 61.284 62.300 -0.426 0.000 0.850 117 V CB 1.481 33.297 31.823 -0.011 0.000 0.992 117 V HN 0.657 nan 8.190 nan 0.000 0.426 118 L N 9.133 130.009 121.223 -0.578 0.000 2.313 118 L HA 0.609 4.949 4.340 0.001 0.000 0.273 118 L C -2.247 174.550 176.870 -0.122 0.000 1.028 118 L CA -1.755 52.877 54.840 -0.346 0.000 0.871 118 L CB 1.486 43.390 42.059 -0.259 0.000 1.242 118 L HN 0.398 nan 8.230 nan 0.000 0.434 119 P HA 0.123 nan 4.420 nan 0.000 0.271 119 P C -1.104 176.147 177.300 -0.081 0.000 1.218 119 P CA -0.078 63.010 63.100 -0.021 0.000 0.780 119 P CB 1.062 32.815 31.700 0.089 0.000 0.901 120 L N 1.685 122.798 121.223 -0.184 0.000 2.319 120 L HA 0.298 4.639 4.340 0.001 0.000 0.281 120 L C 0.760 177.596 176.870 -0.058 0.000 1.005 120 L CA -0.643 54.038 54.840 -0.264 0.000 0.828 120 L CB 1.755 43.284 42.059 -0.883 0.000 1.227 120 L HN 0.338 nan 8.230 nan 0.000 0.415 121 S N 2.375 118.150 115.700 0.124 0.000 2.439 121 S HA 0.799 5.270 4.470 0.001 0.000 0.282 121 S C 0.118 174.924 174.600 0.343 0.000 1.170 121 S CA 0.246 58.553 58.200 0.179 0.000 1.054 121 S CB 0.341 63.598 63.200 0.096 0.000 0.956 121 S HN 0.908 nan 8.310 nan 0.000 0.490 122 G N 3.538 112.544 108.800 0.344 0.000 2.327 122 G HA2 0.198 4.158 3.960 0.001 0.000 0.291 122 G HA3 0.198 4.158 3.960 0.001 0.000 0.291 122 G C -1.851 173.142 174.900 0.156 0.000 1.290 122 G CA -0.880 44.320 45.100 0.167 0.000 0.857 122 G HN 0.479 nan 8.290 nan 0.000 0.520 123 E N 0.691 120.877 120.200 -0.024 0.000 2.328 123 E HA 0.465 4.816 4.350 0.001 0.000 0.265 123 E C 0.787 177.493 176.600 0.176 0.000 1.057 123 E CA 0.343 56.778 56.400 0.059 0.000 0.916 123 E CB 1.005 30.714 29.700 0.015 0.000 0.993 123 E HN 0.903 nan 8.360 nan 0.000 0.446 124 A N 6.640 129.582 122.820 0.202 0.000 2.450 124 A HA 0.286 4.607 4.320 0.001 0.000 0.255 124 A C -1.875 175.671 177.584 -0.064 0.000 1.096 124 A CA -1.114 51.005 52.037 0.137 0.000 0.778 124 A CB -0.162 18.916 19.000 0.131 0.000 1.031 124 A HN 0.335 nan 8.150 nan 0.000 0.494 125 P HA 0.205 nan 4.420 nan 0.000 0.275 125 P C -0.672 176.440 177.300 -0.313 0.000 1.227 125 P CA 0.037 62.652 63.100 -0.809 0.000 0.781 125 P CB 0.885 31.251 31.700 -2.223 0.000 0.906 126 E N 2.156 122.334 120.200 -0.037 0.000 2.183 126 E HA 0.324 4.674 4.350 0.001 0.000 0.271 126 E C -0.172 176.574 176.600 0.242 0.000 0.919 126 E CA -0.794 55.665 56.400 0.099 0.000 0.781 126 E CB 1.684 31.441 29.700 0.095 0.000 1.140 126 E HN 0.299 nan 8.360 nan 0.000 0.402 127 R N 1.393 122.032 120.500 0.231 0.000 2.254 127 R HA 0.544 4.885 4.340 0.001 0.000 0.318 127 R C -0.677 175.765 176.300 0.237 0.000 1.031 127 R CA -0.242 56.004 56.100 0.243 0.000 0.905 127 R CB 1.262 31.637 30.300 0.124 0.000 1.050 127 R HN 0.426 nan 8.270 nan 0.000 0.456 128 A N 3.097 126.075 122.820 0.263 0.000 2.454 128 A HA 0.435 4.756 4.320 0.001 0.000 0.302 128 A C -1.065 176.627 177.584 0.179 0.000 1.079 128 A CA -0.750 51.460 52.037 0.288 0.000 0.731 128 A CB 0.877 19.989 19.000 0.188 0.000 1.299 128 A HN 0.673 nan 8.150 nan 0.000 0.413 129 F N 1.274 121.173 119.950 -0.085 0.000 2.608 129 F HA 0.304 4.831 4.527 0.001 0.000 0.380 129 F C 0.217 175.864 175.800 -0.255 0.000 1.083 129 F CA 0.798 58.484 58.000 -0.524 0.000 1.266 129 F CB 0.442 39.148 39.000 -0.489 0.000 1.076 129 F HN 0.605 nan 8.300 nan 0.000 0.574 130 D N 4.313 124.113 120.400 -0.999 0.000 2.425 130 D HA 0.153 4.793 4.640 0.001 0.000 0.240 130 D C 0.711 176.477 176.300 -0.891 0.000 1.080 130 D CA -0.388 53.220 54.000 -0.654 0.000 0.836 130 D CB 1.314 41.871 40.800 -0.405 0.000 1.125 130 D HN 0.610 nan 8.370 nan 0.000 0.525 131 E N 2.720 122.623 120.200 -0.495 0.000 2.097 131 E HA -0.300 4.050 4.350 0.001 0.000 0.196 131 E C 1.540 178.014 176.600 -0.210 0.000 1.000 131 E CA 1.725 57.969 56.400 -0.261 0.000 0.804 131 E CB 0.041 29.720 29.700 -0.034 0.000 0.740 131 E HN 0.693 nan 8.360 nan 0.000 0.454 132 Q N -0.934 118.760 119.800 -0.177 0.000 2.077 132 Q HA -0.178 4.162 4.340 0.001 0.000 0.206 132 Q C 1.860 177.793 176.000 -0.112 0.000 0.989 132 Q CA 2.616 58.351 55.803 -0.113 0.000 0.853 132 Q CB -0.142 28.542 28.738 -0.089 0.000 0.907 132 Q HN 0.552 nan 8.270 nan 0.000 0.418 133 T N -5.728 108.719 114.554 -0.179 0.000 3.015 133 T HA 0.326 4.676 4.350 0.001 0.000 0.250 133 T C 1.287 175.930 174.700 -0.095 0.000 1.057 133 T CA 0.619 62.651 62.100 -0.114 0.000 1.066 133 T CB 0.810 69.584 68.868 -0.156 0.000 0.959 133 T HN 0.490 nan 8.240 nan 0.000 0.488 134 G N 1.242 109.840 108.800 -0.336 0.000 2.176 134 G HA2 -0.162 3.799 3.960 0.001 0.000 0.253 134 G HA3 -0.162 3.799 3.960 0.001 0.000 0.253 134 G C -0.079 174.620 174.900 -0.335 0.000 0.979 134 G CA 0.184 45.115 45.100 -0.281 0.000 0.641 134 G HN 0.499 nan 8.290 nan 0.000 0.530 135 L N -0.504 120.433 121.223 -0.477 0.000 2.416 135 L HA 0.723 5.064 4.340 0.001 0.000 0.263 135 L C 0.436 177.022 176.870 -0.473 0.000 1.065 135 L CA -0.852 53.744 54.840 -0.406 0.000 0.798 135 L CB 0.143 41.946 42.059 -0.426 0.000 1.267 135 L HN 0.011 nan 8.230 nan 0.000 0.467 136 F N 1.883 121.732 119.950 -0.170 0.000 2.303 136 F HA 0.423 4.950 4.527 0.001 0.000 0.368 136 F C 0.376 176.071 175.800 -0.176 0.000 1.105 136 F CA -0.167 57.762 58.000 -0.119 0.000 1.153 136 F CB 0.434 39.376 39.000 -0.098 0.000 1.362 136 F HN 0.073 nan 8.300 nan 0.000 0.511 137 L N 1.564 122.745 121.223 -0.071 0.000 2.365 137 L HA 0.442 4.783 4.340 0.001 0.000 0.267 137 L C -0.198 176.716 176.870 0.074 0.000 1.033 137 L CA -1.201 53.565 54.840 -0.124 0.000 0.802 137 L CB 0.892 42.866 42.059 -0.142 0.000 1.267 137 L HN 0.370 nan 8.230 nan 0.000 0.457 138 W N 1.140 122.485 121.300 0.076 0.000 2.158 138 W HA 0.118 4.778 4.660 0.001 0.000 0.339 138 W C 0.561 177.199 176.519 0.198 0.000 1.294 138 W CA -0.324 57.078 57.345 0.095 0.000 1.231 138 W CB 0.302 29.769 29.460 0.012 0.000 1.143 138 W HN 0.365 nan 8.180 nan 0.000 0.571 139 L N 0.634 122.136 121.223 0.465 0.000 2.738 139 L HA 0.354 4.695 4.340 0.001 0.000 0.175 139 L C 0.319 177.417 176.870 0.381 0.000 1.125 139 L CA 1.313 56.359 54.840 0.342 0.000 0.857 139 L CB -0.183 42.008 42.059 0.220 0.000 1.300 139 L HN 0.541 nan 8.230 nan 0.000 0.499 140 E N 0.000 120.425 120.200 0.375 0.000 2.725 140 E HA 0.000 4.350 4.350 0.001 0.000 0.291 140 E CA 0.000 56.604 56.400 0.339 0.000 0.976 140 E CB 0.000 29.787 29.700 0.145 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440