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 1auy_1_A DATA FIRST_RESID 27 DATA SEQUENCE SPLTIKQPFQ SEVLFAGTKD AEASLTIANI DSVSTLTTFY RHASLESLWV DATA SEQUENCE TIHPTLQAPT FPTTVGVCWV PAQSPVTPAQ ITKTYGGQIF CIGGAIQTLS DATA SEQUENCE PLIVKCPLEM MQPRVKDSIQ YLDSPKLLIS ITAQPTAPPA STCIITVSGT DATA SEQUENCE LSMHSPLITD TST 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.539 174.600 -0.101 0.000 1.055 27 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 27 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 28 P HA 0.463 nan 4.420 nan 0.000 0.269 28 P C -1.110 176.136 177.300 -0.089 0.000 1.209 28 P CA -0.303 62.729 63.100 -0.113 0.000 0.776 28 P CB 0.196 31.800 31.700 -0.161 0.000 0.876 29 L N 1.814 123.042 121.223 0.008 0.000 2.490 29 L HA 0.286 4.626 4.340 -0.000 0.000 0.274 29 L C 1.183 178.104 176.870 0.085 0.000 1.201 29 L CA 0.772 55.634 54.840 0.036 0.000 0.869 29 L CB -0.504 41.592 42.059 0.062 0.000 1.123 29 L HN 0.562 nan 8.230 nan 0.000 0.484 30 T N 0.292 114.885 114.554 0.064 0.000 2.924 30 T HA 0.912 5.262 4.350 -0.000 0.000 0.291 30 T C -0.444 174.289 174.700 0.055 0.000 1.045 30 T CA -0.818 61.339 62.100 0.096 0.000 1.015 30 T CB 1.786 70.698 68.868 0.073 0.000 1.103 30 T HN 0.267 nan 8.240 nan 0.000 0.496 31 I N -0.900 119.679 120.570 0.015 0.000 3.002 31 I HA 0.720 4.890 4.170 -0.000 0.000 0.310 31 I C -0.584 175.511 176.117 -0.037 0.000 1.087 31 I CA -1.454 59.843 61.300 -0.006 0.000 1.017 31 I CB 1.667 39.663 38.000 -0.008 0.000 1.226 31 I HN 0.668 nan 8.210 nan 0.000 0.443 32 K N 2.110 122.503 120.400 -0.012 0.000 2.324 32 K HA 0.650 4.970 4.320 -0.000 0.000 0.253 32 K C -1.172 175.435 176.600 0.010 0.000 0.932 32 K CA -0.916 55.369 56.287 -0.003 0.000 0.799 32 K CB 2.040 34.549 32.500 0.015 0.000 1.154 32 K HN 0.468 nan 8.250 nan 0.000 0.425 33 Q N 2.819 122.634 119.800 0.025 0.000 2.304 33 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 33 Q C -2.619 173.445 176.000 0.106 0.000 1.035 33 Q CA -1.875 53.962 55.803 0.057 0.000 0.781 33 Q CB 2.566 31.334 28.738 0.051 0.000 1.261 33 Q HN 0.435 nan 8.270 nan 0.000 0.444 34 P HA 0.575 nan 4.420 nan 0.000 0.281 34 P C -0.995 176.368 177.300 0.105 0.000 1.264 34 P CA -0.396 62.725 63.100 0.034 0.000 0.824 34 P CB 0.902 32.605 31.700 0.005 0.000 1.092 35 F N -2.227 117.682 119.950 -0.068 0.000 2.678 35 F HA 0.606 5.133 4.527 -0.000 0.000 0.308 35 F C -1.711 174.009 175.800 -0.132 0.000 1.118 35 F CA -1.076 56.877 58.000 -0.078 0.000 0.959 35 F CB 1.706 40.663 39.000 -0.072 0.000 1.305 35 F HN 0.341 nan 8.300 nan 0.000 0.443 36 Q N 2.635 122.478 119.800 0.071 0.000 2.269 36 Q HA 0.602 4.942 4.340 -0.000 0.000 0.263 36 Q C -1.782 174.281 176.000 0.105 0.000 0.983 36 Q CA -0.555 55.238 55.803 -0.017 0.000 0.777 36 Q CB 2.033 30.737 28.738 -0.058 0.000 1.273 36 Q HN 1.029 nan 8.270 nan 0.000 0.440 37 S N 2.504 118.286 115.700 0.136 0.000 2.503 37 S HA 0.484 4.954 4.470 -0.000 0.000 0.301 37 S C -0.527 174.077 174.600 0.007 0.000 1.087 37 S CA -0.851 57.395 58.200 0.076 0.000 1.042 37 S CB 1.680 64.928 63.200 0.079 0.000 1.043 37 S HN 0.670 nan 8.310 nan 0.000 0.489 38 E N 1.632 121.815 120.200 -0.028 0.000 2.257 38 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 38 E C 0.116 176.674 176.600 -0.070 0.000 1.049 38 E CA -0.347 55.986 56.400 -0.111 0.000 0.876 38 E CB 1.276 30.896 29.700 -0.133 0.000 1.035 38 E HN 0.500 nan 8.360 nan 0.000 0.419 39 V N 4.510 124.367 119.914 -0.094 0.000 3.431 39 V HA 0.146 4.266 4.120 -0.000 0.000 0.253 39 V C -0.203 175.861 176.094 -0.049 0.000 1.184 39 V CA 0.331 62.602 62.300 -0.049 0.000 1.104 39 V CB 0.287 32.088 31.823 -0.037 0.000 0.799 39 V HN 0.464 nan 8.190 nan 0.000 0.462 40 L N -1.191 119.963 121.223 -0.115 0.000 2.735 40 L HA 0.426 4.766 4.340 -0.000 0.000 0.258 40 L C -1.826 174.964 176.870 -0.133 0.000 0.920 40 L CA -0.289 54.522 54.840 -0.049 0.000 0.958 40 L CB 1.520 43.561 42.059 -0.030 0.000 1.499 40 L HN -0.048 nan 8.230 nan 0.000 0.441 41 F N 3.865 123.809 119.950 -0.010 0.000 2.404 41 F HA 0.875 5.402 4.527 -0.000 0.000 0.339 41 F C 0.703 176.497 175.800 -0.011 0.000 1.105 41 F CA 0.556 58.550 58.000 -0.009 0.000 1.087 41 F CB 1.883 40.874 39.000 -0.015 0.000 1.143 41 F HN 0.687 nan 8.300 nan 0.000 0.491 42 A N 1.208 124.114 122.820 0.143 0.000 2.588 42 A HA 0.757 5.077 4.320 -0.000 0.000 0.290 42 A C 0.318 177.936 177.584 0.055 0.000 1.136 42 A CA -0.149 51.935 52.037 0.078 0.000 0.681 42 A CB 1.245 20.268 19.000 0.039 0.000 1.282 42 A HN 1.295 nan 8.150 nan 0.000 0.421 43 G N -1.439 107.376 108.800 0.025 0.000 2.336 43 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.194 43 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.194 43 G C 0.908 175.778 174.900 -0.050 0.000 0.999 43 G CA 1.067 46.169 45.100 0.004 0.000 0.669 43 G HN 2.012 nan 8.290 nan 0.000 0.482 44 T N -0.969 113.554 114.554 -0.052 0.000 3.100 44 T HA 0.494 4.844 4.350 -0.000 0.000 0.253 44 T C 0.550 175.208 174.700 -0.070 0.000 1.118 44 T CA 1.282 63.326 62.100 -0.094 0.000 1.058 44 T CB 0.015 68.835 68.868 -0.081 0.000 0.953 44 T HN 1.155 nan 8.240 nan 0.000 0.515 45 K N -0.197 120.180 120.400 -0.038 0.000 2.639 45 K HA 0.394 4.714 4.320 -0.000 0.000 0.279 45 K C -2.335 174.258 176.600 -0.012 0.000 0.976 45 K CA -1.089 55.182 56.287 -0.027 0.000 0.861 45 K CB 0.383 32.868 32.500 -0.024 0.000 1.436 45 K HN -0.226 nan 8.250 nan 0.000 0.400 46 D N 0.707 121.102 120.400 -0.009 0.000 2.472 46 D HA 0.435 5.075 4.640 -0.000 0.000 0.237 46 D C -0.445 175.853 176.300 -0.002 0.000 1.141 46 D CA 0.685 54.683 54.000 -0.002 0.000 0.875 46 D CB 1.179 41.978 40.800 -0.002 0.000 1.192 46 D HN 0.777 nan 8.370 nan 0.000 0.450 47 A N 1.850 124.670 122.820 0.000 0.000 2.608 47 A HA 0.582 4.902 4.320 -0.000 0.000 0.292 47 A C -0.971 176.611 177.584 -0.003 0.000 1.066 47 A CA -0.803 51.234 52.037 -0.000 0.000 0.676 47 A CB 1.506 20.508 19.000 0.003 0.000 1.277 47 A HN 0.456 nan 8.150 nan 0.000 0.413 48 E N -0.546 119.650 120.200 -0.006 0.000 2.336 48 E HA 0.754 5.104 4.350 -0.000 0.000 0.267 48 E C -0.709 175.883 176.600 -0.013 0.000 0.906 48 E CA -0.893 55.501 56.400 -0.011 0.000 0.781 48 E CB 2.563 32.257 29.700 -0.009 0.000 1.261 48 E HN 1.225 nan 8.360 nan 0.000 0.436 49 A N 0.794 123.601 122.820 -0.022 0.000 2.566 49 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 49 A C -1.185 176.380 177.584 -0.032 0.000 1.059 49 A CA -0.647 51.376 52.037 -0.024 0.000 0.691 49 A CB 1.916 20.898 19.000 -0.030 0.000 1.282 49 A HN 0.356 nan 8.150 nan 0.000 0.401 50 S N 1.471 117.158 115.700 -0.021 0.000 2.216 50 S HA 0.418 4.888 4.470 -0.000 0.000 0.156 50 S C -0.890 173.707 174.600 -0.005 0.000 1.665 50 S CA -0.301 57.889 58.200 -0.017 0.000 1.262 50 S CB -0.284 62.914 63.200 -0.003 0.000 1.207 50 S HN 0.544 nan 8.310 nan 0.000 0.427 51 L N 2.445 123.660 121.223 -0.013 0.000 2.305 51 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 51 L C 0.906 177.804 176.870 0.045 0.000 1.085 51 L CA -0.448 54.398 54.840 0.010 0.000 0.813 51 L CB 0.192 42.253 42.059 0.003 0.000 1.157 51 L HN 0.409 nan 8.230 nan 0.000 0.436 52 T N -0.363 114.223 114.554 0.053 0.000 2.747 52 T HA 0.328 4.678 4.350 -0.000 0.000 0.301 52 T C 1.199 175.950 174.700 0.084 0.000 0.952 52 T CA -0.627 61.520 62.100 0.079 0.000 0.983 52 T CB 0.216 69.119 68.868 0.058 0.000 0.930 52 T HN 0.585 nan 8.240 nan 0.000 0.494 53 I N 1.366 122.022 120.570 0.143 0.000 2.800 53 I HA 0.079 4.249 4.170 -0.000 0.000 0.266 53 I C 2.158 178.301 176.117 0.044 0.000 1.249 53 I CA 0.992 62.370 61.300 0.129 0.000 1.458 53 I CB -0.602 37.549 38.000 0.251 0.000 1.093 53 I HN 0.628 nan 8.210 nan 0.000 0.466 54 A N 0.910 123.754 122.820 0.041 0.000 2.172 54 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 54 A C 1.811 179.377 177.584 -0.029 0.000 1.154 54 A CA 1.691 53.730 52.037 0.004 0.000 0.701 54 A CB -1.068 17.950 19.000 0.030 0.000 0.789 54 A HN 0.711 nan 8.150 nan 0.000 0.465 55 N N -0.651 118.036 118.700 -0.021 0.000 2.171 55 N HA 0.237 4.977 4.740 -0.000 0.000 0.212 55 N C 0.157 175.636 175.510 -0.052 0.000 1.184 55 N CA -0.238 52.790 53.050 -0.037 0.000 0.888 55 N CB 0.356 38.833 38.487 -0.017 0.000 1.038 55 N HN 0.649 nan 8.380 nan 0.000 0.517 56 I N 0.190 120.724 120.570 -0.060 0.000 2.710 56 I HA -0.006 4.164 4.170 -0.000 0.000 0.286 56 I C 1.131 177.184 176.117 -0.107 0.000 1.181 56 I CA -0.552 60.710 61.300 -0.064 0.000 1.430 56 I CB 0.685 38.662 38.000 -0.038 0.000 1.367 56 I HN 0.106 nan 8.210 nan 0.000 0.577 57 D N 4.696 125.053 120.400 -0.072 0.000 2.412 57 D HA -0.386 4.254 4.640 -0.000 0.000 0.191 57 D C 1.780 178.013 176.300 -0.112 0.000 1.019 57 D CA 2.604 56.561 54.000 -0.073 0.000 0.866 57 D CB -0.945 39.834 40.800 -0.036 0.000 0.966 57 D HN 0.808 nan 8.370 nan 0.000 0.459 58 S N 0.655 116.275 115.700 -0.133 0.000 2.368 58 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 58 S C 2.475 176.883 174.600 -0.319 0.000 1.030 58 S CA 1.287 59.383 58.200 -0.172 0.000 0.999 58 S CB -0.949 62.193 63.200 -0.097 0.000 0.844 58 S HN 0.253 nan 8.310 nan 0.000 0.459 59 V N 1.707 121.317 119.914 -0.507 0.000 2.469 59 V HA -0.164 3.956 4.120 -0.000 0.000 0.251 59 V C 2.940 178.877 176.094 -0.263 0.000 1.064 59 V CA 2.003 63.989 62.300 -0.522 0.000 1.066 59 V CB -0.908 30.616 31.823 -0.498 0.000 0.667 59 V HN 0.681 nan 8.190 nan 0.000 0.461 60 S N -0.057 115.525 115.700 -0.197 0.000 2.336 60 S HA -0.184 4.286 4.470 -0.000 0.000 0.216 60 S C 2.344 176.862 174.600 -0.136 0.000 1.032 60 S CA 2.080 60.197 58.200 -0.139 0.000 0.973 60 S CB -0.433 62.700 63.200 -0.112 0.000 0.888 60 S HN 0.803 nan 8.310 nan 0.000 0.455 61 T N 0.760 115.238 114.554 -0.127 0.000 2.849 61 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 61 T C 1.833 176.475 174.700 -0.097 0.000 1.066 61 T CA 1.336 63.366 62.100 -0.117 0.000 1.130 61 T CB -0.591 68.232 68.868 -0.075 0.000 0.864 61 T HN 0.382 nan 8.240 nan 0.000 0.481 62 L N 1.431 122.603 121.223 -0.085 0.000 2.072 62 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 62 L C 3.102 180.000 176.870 0.046 0.000 1.079 62 L CA 1.644 56.472 54.840 -0.020 0.000 0.752 62 L CB -0.752 41.270 42.059 -0.061 0.000 0.906 62 L HN 0.504 nan 8.230 nan 0.000 0.436 63 T N -5.228 109.321 114.554 -0.008 0.000 3.194 63 T HA -0.040 4.310 4.350 -0.000 0.000 0.251 63 T C 1.553 176.278 174.700 0.041 0.000 1.132 63 T CA 0.614 62.760 62.100 0.076 0.000 1.028 63 T CB -0.237 68.628 68.868 -0.004 0.000 0.976 63 T HN 0.100 nan 8.240 nan 0.000 0.535 64 T N 1.946 116.424 114.554 -0.126 0.000 2.699 64 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 64 T C 0.437 174.893 174.700 -0.406 0.000 1.036 64 T CA 1.375 63.247 62.100 -0.379 0.000 1.147 64 T CB -0.443 67.990 68.868 -0.725 0.000 0.862 64 T HN 0.566 nan 8.240 nan 0.000 0.446 65 F N 0.181 120.087 119.950 -0.074 0.000 2.730 65 F HA 0.405 4.932 4.527 -0.000 0.000 0.295 65 F C -0.417 174.991 175.800 -0.654 0.000 1.143 65 F CA -1.209 56.599 58.000 -0.320 0.000 1.367 65 F CB -0.347 38.430 39.000 -0.372 0.000 0.970 65 F HN 0.100 nan 8.300 nan 0.000 0.514 66 Y N -1.125 119.215 120.300 0.067 0.000 2.512 66 Y HA 0.464 5.014 4.550 -0.000 0.000 0.348 66 Y C 1.242 177.085 175.900 -0.095 0.000 0.990 66 Y CA -1.456 56.650 58.100 0.010 0.000 1.033 66 Y CB 1.478 39.944 38.460 0.010 0.000 1.259 66 Y HN -0.220 nan 8.280 nan 0.000 0.461 67 R N 0.243 120.708 120.500 -0.059 0.000 2.210 67 R HA 0.080 4.420 4.340 -0.000 0.000 0.203 67 R C -0.727 175.204 176.300 -0.615 0.000 1.010 67 R CA 0.578 56.468 56.100 -0.351 0.000 1.008 67 R CB 0.131 30.153 30.300 -0.463 0.000 0.923 67 R HN 0.747 nan 8.270 nan 0.000 0.469 68 H N -1.238 117.758 119.070 -0.123 0.000 2.759 68 H HA 0.573 5.129 4.556 -0.000 0.000 0.354 68 H C -1.155 174.085 175.328 -0.146 0.000 1.074 68 H CA -0.588 55.343 56.048 -0.195 0.000 1.226 68 H CB 2.174 31.657 29.762 -0.465 0.000 1.648 68 H HN 0.072 nan 8.280 nan 0.000 0.529 69 A N 2.076 124.927 122.820 0.052 0.000 2.488 69 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 69 A C -0.962 176.648 177.584 0.042 0.000 1.044 69 A CA -0.656 51.391 52.037 0.016 0.000 0.693 69 A CB 1.895 20.889 19.000 -0.010 0.000 1.272 69 A HN 0.527 nan 8.150 nan 0.000 0.402 70 S N 1.269 116.989 115.700 0.035 0.000 2.549 70 S HA 0.692 5.162 4.470 -0.000 0.000 0.280 70 S C -0.992 173.629 174.600 0.034 0.000 1.109 70 S CA -0.525 57.697 58.200 0.036 0.000 0.905 70 S CB 0.820 64.043 63.200 0.039 0.000 1.081 70 S HN 0.676 nan 8.310 nan 0.000 0.477 71 L N 4.029 125.271 121.223 0.032 0.000 2.331 71 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 71 L C 1.296 178.182 176.870 0.027 0.000 1.106 71 L CA -0.261 54.608 54.840 0.047 0.000 0.824 71 L CB 0.637 42.718 42.059 0.036 0.000 1.142 71 L HN 0.745 nan 8.230 nan 0.000 0.443 72 E N 1.147 121.370 120.200 0.039 0.000 2.162 72 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 72 E C 0.245 176.863 176.600 0.030 0.000 0.953 72 E CA 0.527 56.944 56.400 0.028 0.000 0.849 72 E CB 0.662 30.382 29.700 0.034 0.000 0.810 72 E HN 0.709 nan 8.360 nan 0.000 0.470 73 S N 0.070 115.802 115.700 0.053 0.000 2.588 73 S HA 0.684 5.154 4.470 -0.000 0.000 0.275 73 S C -0.822 173.829 174.600 0.086 0.000 1.130 73 S CA -0.917 57.348 58.200 0.108 0.000 0.855 73 S CB 2.654 65.987 63.200 0.222 0.000 1.116 73 S HN 0.097 nan 8.310 nan 0.000 0.472 74 L N 1.906 123.223 121.223 0.158 0.000 2.735 74 L HA 0.595 4.935 4.340 -0.000 0.000 0.258 74 L C -2.486 174.442 176.870 0.098 0.000 0.920 74 L CA -0.244 54.563 54.840 -0.055 0.000 0.958 74 L CB 1.622 43.551 42.059 -0.215 0.000 1.499 74 L HN 1.204 nan 8.230 nan 0.000 0.441 75 W N 4.101 125.351 121.300 -0.083 0.000 3.066 75 W HA 0.692 5.352 4.660 -0.000 0.000 0.330 75 W C -2.128 174.624 176.519 0.388 0.000 1.253 75 W CA -1.140 56.286 57.345 0.136 0.000 1.187 75 W CB 0.982 30.474 29.460 0.053 0.000 1.434 75 W HN 0.347 nan 8.180 nan 0.000 0.572 76 V N 2.043 122.389 119.914 0.719 0.000 2.630 76 V HA 0.826 4.946 4.120 -0.000 0.000 0.305 76 V C -0.696 175.558 176.094 0.267 0.000 1.046 76 V CA 0.024 62.528 62.300 0.341 0.000 0.934 76 V CB 1.703 33.588 31.823 0.104 0.000 1.003 76 V HN 0.809 nan 8.190 nan 0.000 0.451 77 T N 6.400 121.020 114.554 0.111 0.000 2.912 77 T HA 0.610 4.960 4.350 -0.000 0.000 0.299 77 T C -1.051 173.587 174.700 -0.102 0.000 1.052 77 T CA -0.501 61.606 62.100 0.012 0.000 0.996 77 T CB 1.106 70.005 68.868 0.052 0.000 1.070 77 T HN 0.535 nan 8.240 nan 0.000 0.465 78 I N 5.445 125.882 120.570 -0.221 0.000 2.359 78 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 78 I C 0.178 176.170 176.117 -0.209 0.000 1.018 78 I CA -0.869 60.325 61.300 -0.177 0.000 1.173 78 I CB 0.904 38.765 38.000 -0.230 0.000 1.326 78 I HN 0.598 nan 8.210 nan 0.000 0.462 79 H N 7.278 126.299 119.070 -0.081 0.000 2.705 79 H HA 0.268 4.824 4.556 -0.000 0.000 0.291 79 H C -2.284 173.022 175.328 -0.036 0.000 1.085 79 H CA -1.695 54.321 56.048 -0.053 0.000 1.357 79 H CB 0.906 30.640 29.762 -0.047 0.000 1.419 79 H HN 0.315 nan 8.280 nan 0.000 0.462 80 P HA 0.050 nan 4.420 nan 0.000 0.276 80 P C 0.118 177.463 177.300 0.076 0.000 1.252 80 P CA -0.230 62.903 63.100 0.055 0.000 0.802 80 P CB 1.697 33.413 31.700 0.025 0.000 1.035 81 T N -1.897 112.703 114.554 0.077 0.000 2.742 81 T HA 0.246 4.596 4.350 -0.000 0.000 0.282 81 T C 1.196 175.942 174.700 0.077 0.000 1.025 81 T CA -0.731 61.417 62.100 0.080 0.000 1.020 81 T CB 0.045 68.969 68.868 0.093 0.000 1.317 81 T HN 0.034 nan 8.240 nan 0.000 0.538 82 L N 1.021 122.288 121.223 0.074 0.000 2.010 82 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 82 L C 2.837 179.762 176.870 0.092 0.000 1.077 82 L CA 1.993 56.875 54.840 0.070 0.000 0.773 82 L CB -1.224 40.876 42.059 0.068 0.000 0.892 82 L HN 0.668 nan 8.230 nan 0.000 0.436 83 Q N -1.074 118.809 119.800 0.140 0.000 2.170 83 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 83 Q C 2.314 178.459 176.000 0.242 0.000 0.976 83 Q CA 1.368 57.322 55.803 0.251 0.000 0.858 83 Q CB -0.777 28.127 28.738 0.277 0.000 0.907 83 Q HN 0.596 nan 8.270 nan 0.000 0.433 84 A N 1.981 124.894 122.820 0.155 0.000 1.896 84 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 84 A C -0.322 177.315 177.584 0.088 0.000 1.206 84 A CA 2.042 54.153 52.037 0.123 0.000 0.647 84 A CB -1.800 17.248 19.000 0.080 0.000 0.828 84 A HN 0.298 nan 8.150 nan 0.000 0.455 85 P HA -0.179 nan 4.420 nan 0.000 0.214 85 P C 1.955 179.218 177.300 -0.062 0.000 1.163 85 P CA 2.350 65.449 63.100 -0.003 0.000 0.889 85 P CB -0.294 31.399 31.700 -0.011 0.000 0.790 86 T N -2.456 112.013 114.554 -0.142 0.000 2.821 86 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 86 T C 0.248 174.631 174.700 -0.528 0.000 1.046 86 T CA 0.913 62.761 62.100 -0.421 0.000 1.139 86 T CB -0.723 67.719 68.868 -0.710 0.000 0.871 86 T HN -0.137 nan 8.240 nan 0.000 0.454 87 F N 2.292 122.252 119.950 0.017 0.000 2.443 87 F HA 0.526 5.053 4.527 -0.000 0.000 0.369 87 F C -2.620 173.192 175.800 0.020 0.000 1.090 87 F CA -2.980 55.031 58.000 0.018 0.000 1.129 87 F CB 1.294 40.305 39.000 0.019 0.000 1.367 87 F HN -0.045 nan 8.300 nan 0.000 0.465 88 P HA 0.095 nan 4.420 nan 0.000 0.266 88 P C -0.356 177.015 177.300 0.118 0.000 1.193 88 P CA 0.411 63.576 63.100 0.109 0.000 0.770 88 P CB 0.722 32.467 31.700 0.074 0.000 0.836 89 T N 1.425 116.035 114.554 0.093 0.000 2.916 89 T HA 0.352 4.702 4.350 -0.000 0.000 0.298 89 T C -0.580 174.163 174.700 0.070 0.000 1.031 89 T CA -0.494 61.653 62.100 0.078 0.000 0.993 89 T CB 1.138 70.049 68.868 0.072 0.000 1.045 89 T HN 0.081 nan 8.240 nan 0.000 0.454 90 T N 2.593 117.182 114.554 0.058 0.000 2.733 90 T HA 0.528 4.878 4.350 -0.000 0.000 0.294 90 T C -0.420 174.316 174.700 0.059 0.000 0.956 90 T CA -0.403 61.731 62.100 0.057 0.000 0.987 90 T CB 0.596 69.486 68.868 0.036 0.000 0.920 90 T HN 0.517 nan 8.240 nan 0.000 0.470 91 V N 3.487 123.456 119.914 0.092 0.000 2.483 91 V HA 0.925 5.045 4.120 -0.000 0.000 0.297 91 V C -0.128 176.047 176.094 0.135 0.000 1.027 91 V CA -0.322 62.033 62.300 0.092 0.000 0.855 91 V CB 1.369 33.239 31.823 0.078 0.000 0.995 91 V HN 0.871 nan 8.190 nan 0.000 0.424 92 G N 5.175 114.014 108.800 0.064 0.000 2.416 92 G HA2 0.709 4.669 3.960 -0.000 0.000 0.329 92 G HA3 0.709 4.669 3.960 -0.000 0.000 0.329 92 G C -0.761 174.148 174.900 0.016 0.000 1.173 92 G CA -0.170 44.951 45.100 0.034 0.000 0.929 92 G HN 1.695 nan 8.290 nan 0.000 0.475 93 V N -1.544 118.381 119.914 0.018 0.000 3.001 93 V HA 0.892 5.012 4.120 -0.000 0.000 0.314 93 V C -0.550 175.478 176.094 -0.110 0.000 1.099 93 V CA -1.338 60.917 62.300 -0.075 0.000 0.989 93 V CB 1.406 33.187 31.823 -0.070 0.000 1.040 93 V HN 1.203 nan 8.190 nan 0.000 0.434 94 C N 3.074 122.246 119.300 -0.213 0.000 3.094 94 C HA 0.628 5.088 4.460 -0.000 0.000 0.414 94 C C -1.417 173.481 174.990 -0.154 0.000 0.993 94 C CA -0.579 58.364 59.018 -0.124 0.000 1.217 94 C CB 0.193 27.904 27.740 -0.047 0.000 1.603 94 C HN 1.045 nan 8.230 nan 0.000 0.564 95 W N 4.266 125.597 121.300 0.051 0.000 2.313 95 W HA 0.701 5.361 4.660 -0.000 0.000 0.328 95 W C 0.124 176.679 176.519 0.060 0.000 1.197 95 W CA -0.289 57.091 57.345 0.059 0.000 1.235 95 W CB 1.474 30.976 29.460 0.069 0.000 1.158 95 W HN 0.597 nan 8.180 nan 0.000 0.578 96 V N 3.798 123.925 119.914 0.354 0.000 3.077 96 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 96 V C -2.353 173.851 176.094 0.185 0.000 1.276 96 V CA -2.376 60.054 62.300 0.216 0.000 0.993 96 V CB 2.661 34.569 31.823 0.142 0.000 1.076 96 V HN 0.245 nan 8.190 nan 0.000 0.434 97 P HA 0.182 nan 4.420 nan 0.000 0.268 97 P C 0.457 177.815 177.300 0.097 0.000 1.204 97 P CA 0.378 63.538 63.100 0.101 0.000 0.768 97 P CB 0.846 32.590 31.700 0.073 0.000 0.842 98 A N 3.975 126.852 122.820 0.095 0.000 1.997 98 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 98 A C 1.744 179.368 177.584 0.067 0.000 1.172 98 A CA 1.864 53.951 52.037 0.084 0.000 0.645 98 A CB -1.106 17.943 19.000 0.082 0.000 0.813 98 A HN 0.751 nan 8.150 nan 0.000 0.454 99 Q N -0.457 119.381 119.800 0.064 0.000 2.444 99 Q HA 0.184 4.524 4.340 -0.000 0.000 0.206 99 Q C 0.692 176.721 176.000 0.048 0.000 0.948 99 Q CA 0.589 56.424 55.803 0.053 0.000 0.946 99 Q CB -0.321 28.447 28.738 0.051 0.000 1.027 99 Q HN 0.389 nan 8.270 nan 0.000 0.513 100 S N 2.678 118.411 115.700 0.055 0.000 2.505 100 S HA 0.146 4.616 4.470 -0.000 0.000 0.276 100 S C -1.378 173.248 174.600 0.043 0.000 1.274 100 S CA -1.434 56.797 58.200 0.051 0.000 1.053 100 S CB 0.918 64.157 63.200 0.064 0.000 0.919 100 S HN 0.210 nan 8.310 nan 0.000 0.490 101 P HA 0.023 nan 4.420 nan 0.000 0.237 101 P C 0.764 178.080 177.300 0.027 0.000 1.178 101 P CA 0.060 63.177 63.100 0.029 0.000 0.766 101 P CB 0.004 31.719 31.700 0.024 0.000 0.876 102 V N 1.219 121.152 119.914 0.032 0.000 3.178 102 V HA 0.142 4.262 4.120 -0.000 0.000 0.306 102 V C 0.631 176.738 176.094 0.021 0.000 1.107 102 V CA 0.898 63.215 62.300 0.028 0.000 1.195 102 V CB 0.790 32.635 31.823 0.037 0.000 0.993 102 V HN 0.353 nan 8.190 nan 0.000 0.493 103 T N 3.117 117.679 114.554 0.014 0.000 2.907 103 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 103 T C -2.150 172.550 174.700 -0.001 0.000 1.066 103 T CA -1.539 60.565 62.100 0.006 0.000 1.012 103 T CB 1.901 70.772 68.868 0.005 0.000 1.184 103 T HN 0.430 nan 8.240 nan 0.000 0.522 104 P HA 0.038 nan 4.420 nan 0.000 0.218 104 P C 1.416 178.708 177.300 -0.012 0.000 1.148 104 P CA 1.425 64.515 63.100 -0.017 0.000 0.822 104 P CB -0.219 31.469 31.700 -0.019 0.000 0.784 105 A N -0.186 122.629 122.820 -0.007 0.000 2.178 105 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 105 A C 1.436 179.017 177.584 -0.005 0.000 1.157 105 A CA 1.182 53.216 52.037 -0.005 0.000 0.689 105 A CB -0.922 18.077 19.000 -0.002 0.000 0.787 105 A HN 0.374 nan 8.150 nan 0.000 0.465 106 Q N -0.889 118.910 119.800 -0.003 0.000 2.182 106 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 106 Q C 0.684 176.684 176.000 -0.001 0.000 0.861 106 Q CA -0.328 55.475 55.803 0.000 0.000 1.098 106 Q CB 0.038 28.781 28.738 0.008 0.000 1.188 106 Q HN 0.569 nan 8.270 nan 0.000 0.464 107 I N 1.282 121.844 120.570 -0.013 0.000 2.113 107 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 107 I C 1.979 178.080 176.117 -0.025 0.000 1.070 107 I CA 1.927 63.214 61.300 -0.021 0.000 1.332 107 I CB -0.341 37.636 38.000 -0.037 0.000 1.044 107 I HN 0.323 nan 8.210 nan 0.000 0.402 108 T N -1.405 113.130 114.554 -0.033 0.000 3.155 108 T HA -0.089 4.261 4.350 -0.000 0.000 0.264 108 T C 1.475 176.167 174.700 -0.014 0.000 1.160 108 T CA 0.716 62.794 62.100 -0.037 0.000 1.075 108 T CB -0.258 68.585 68.868 -0.043 0.000 0.921 108 T HN 0.345 nan 8.240 nan 0.000 0.533 109 K N 0.379 120.779 120.400 0.001 0.000 2.354 109 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 109 K C 0.251 176.874 176.600 0.039 0.000 1.038 109 K CA 0.176 56.474 56.287 0.017 0.000 1.052 109 K CB 0.625 33.134 32.500 0.015 0.000 0.861 109 K HN 0.234 nan 8.250 nan 0.000 0.535 110 T N 0.173 114.751 114.554 0.039 0.000 2.907 110 T HA 0.058 4.408 4.350 -0.000 0.000 0.284 110 T C 0.313 175.074 174.700 0.102 0.000 1.004 110 T CA -0.455 61.691 62.100 0.076 0.000 1.063 110 T CB 1.041 69.947 68.868 0.063 0.000 0.992 110 T HN 0.049 nan 8.240 nan 0.000 0.483 111 Y N 2.989 123.304 120.300 0.026 0.000 2.053 111 Y HA -0.138 4.412 4.550 -0.000 0.000 0.277 111 Y C 2.417 178.342 175.900 0.041 0.000 1.159 111 Y CA 2.368 60.486 58.100 0.030 0.000 1.125 111 Y CB -0.919 37.562 38.460 0.034 0.000 0.969 111 Y HN 0.781 nan 8.280 nan 0.000 0.492 112 G N -0.398 108.390 108.800 -0.020 0.000 2.442 112 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 112 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 112 G C 1.065 175.909 174.900 -0.093 0.000 1.141 112 G CA 0.503 45.557 45.100 -0.077 0.000 0.763 112 G HN 0.760 nan 8.290 nan 0.000 0.554 113 G N -0.266 108.499 108.800 -0.058 0.000 2.411 113 G HA2 0.210 4.170 3.960 -0.000 0.000 0.256 113 G HA3 0.210 4.170 3.960 -0.000 0.000 0.256 113 G C -0.239 174.584 174.900 -0.127 0.000 0.757 113 G CA 0.246 45.302 45.100 -0.074 0.000 0.985 113 G HN 0.495 nan 8.290 nan 0.000 0.334 114 Q N 0.803 120.512 119.800 -0.152 0.000 2.309 114 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 114 Q C -0.825 174.946 176.000 -0.381 0.000 1.040 114 Q CA -0.706 54.911 55.803 -0.309 0.000 0.834 114 Q CB 2.253 30.773 28.738 -0.364 0.000 1.345 114 Q HN 0.576 nan 8.270 nan 0.000 0.414 115 I N 3.374 123.667 120.570 -0.462 0.000 2.389 115 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 115 I C -0.983 174.870 176.117 -0.439 0.000 0.999 115 I CA -0.457 60.652 61.300 -0.317 0.000 1.129 115 I CB 0.834 38.739 38.000 -0.158 0.000 1.288 115 I HN 0.452 nan 8.210 nan 0.000 0.444 116 F N 4.628 124.568 119.950 -0.018 0.000 2.497 116 F HA 0.403 4.930 4.527 0.000 0.000 0.331 116 F C 0.521 176.318 175.800 -0.005 0.000 1.060 116 F CA -0.761 57.232 58.000 -0.012 0.000 0.989 116 F CB 1.262 40.255 39.000 -0.013 0.000 1.245 116 F HN 0.329 nan 8.300 nan 0.000 0.486 117 C N 5.028 124.452 119.300 0.206 0.000 2.717 117 C HA 0.534 4.994 4.460 -0.000 0.000 0.306 117 C C -0.187 174.868 174.990 0.108 0.000 1.225 117 C CA -0.971 58.118 59.018 0.119 0.000 1.658 117 C CB -2.231 25.554 27.740 0.075 0.000 1.714 117 C HN 0.458 nan 8.230 nan 0.000 0.463 118 I N 3.252 123.885 120.570 0.104 0.000 2.815 118 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 118 I C 1.668 177.823 176.117 0.063 0.000 1.209 118 I CA 1.880 63.217 61.300 0.062 0.000 1.431 118 I CB -0.538 37.488 38.000 0.042 0.000 1.351 118 I HN 0.966 nan 8.210 nan 0.000 0.585 119 G N 4.059 112.889 108.800 0.050 0.000 2.179 119 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 119 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 119 G C 0.563 175.487 174.900 0.041 0.000 0.977 119 G CA 0.124 45.255 45.100 0.052 0.000 0.641 119 G HN 1.124 nan 8.290 nan 0.000 0.533 120 G N -0.466 108.361 108.800 0.044 0.000 2.441 120 G HA2 0.727 4.687 3.960 -0.000 0.000 0.334 120 G HA3 0.727 4.687 3.960 -0.000 0.000 0.334 120 G C 0.556 175.476 174.900 0.033 0.000 1.161 120 G CA 0.168 45.291 45.100 0.038 0.000 0.935 120 G HN 1.651 nan 8.290 nan 0.000 0.488 121 A N 0.933 123.768 122.820 0.025 0.000 2.500 121 A HA 0.273 4.593 4.320 -0.000 0.000 0.286 121 A C 0.679 178.280 177.584 0.028 0.000 1.170 121 A CA 0.542 52.591 52.037 0.021 0.000 0.951 121 A CB -1.076 17.933 19.000 0.015 0.000 0.965 121 A HN 1.441 nan 8.150 nan 0.000 0.551 122 I N 0.004 120.589 120.570 0.026 0.000 5.566 122 I HA -0.177 3.993 4.170 -0.000 0.000 0.126 122 I C 0.484 176.627 176.117 0.043 0.000 1.814 122 I CA 1.404 62.722 61.300 0.029 0.000 2.037 122 I CB -2.384 35.634 38.000 0.030 0.000 3.360 122 I HN 0.777 nan 8.210 nan 0.000 0.169 123 Q N -0.777 119.044 119.800 0.034 0.000 1.989 123 Q HA 0.367 4.707 4.340 -0.000 0.000 0.215 123 Q C -0.054 175.948 176.000 0.004 0.000 0.809 123 Q CA 0.188 56.009 55.803 0.030 0.000 1.024 123 Q CB 1.238 30.025 28.738 0.081 0.000 1.236 123 Q HN 0.412 nan 8.270 nan 0.000 0.429 124 T N 1.241 115.795 114.554 0.001 0.000 3.504 124 T HA 0.406 4.756 4.350 -0.000 0.000 0.286 124 T C -1.229 173.467 174.700 -0.008 0.000 1.530 124 T CA -0.183 61.918 62.100 0.002 0.000 1.652 124 T CB 0.371 69.247 68.868 0.014 0.000 0.895 124 T HN 0.106 nan 8.240 nan 0.000 0.674 125 L N 0.873 122.079 121.223 -0.030 0.000 2.526 125 L HA 0.493 4.833 4.340 -0.000 0.000 0.263 125 L C 1.003 177.829 176.870 -0.073 0.000 0.943 125 L CA -0.321 54.497 54.840 -0.037 0.000 0.859 125 L CB 2.218 44.255 42.059 -0.036 0.000 1.313 125 L HN 0.349 nan 8.230 nan 0.000 0.406 126 S N 4.229 119.891 115.700 -0.064 0.000 2.365 126 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 126 S C -1.411 173.068 174.600 -0.201 0.000 1.037 126 S CA 1.406 59.532 58.200 -0.123 0.000 1.060 126 S CB -0.681 62.490 63.200 -0.048 0.000 0.974 126 S HN 0.691 nan 8.310 nan 0.000 0.427 127 P HA 0.119 nan 4.420 nan 0.000 0.238 127 P C -0.838 176.371 177.300 -0.151 0.000 1.679 127 P CA 0.165 63.186 63.100 -0.133 0.000 1.080 127 P CB -0.396 31.250 31.700 -0.091 0.000 1.961 128 L N 4.538 125.630 121.223 -0.218 0.000 2.407 128 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 128 L C -0.120 176.593 176.870 -0.262 0.000 1.108 128 L CA -0.529 54.125 54.840 -0.311 0.000 0.995 128 L CB -0.103 41.712 42.059 -0.405 0.000 1.349 128 L HN 0.087 nan 8.230 nan 0.000 0.423 129 I N 3.016 123.505 120.570 -0.136 0.000 2.525 129 I HA 0.433 4.603 4.170 -0.000 0.000 0.301 129 I C -0.024 176.144 176.117 0.085 0.000 0.992 129 I CA -0.719 60.584 61.300 0.004 0.000 1.162 129 I CB 2.191 40.158 38.000 -0.055 0.000 1.332 129 I HN -0.029 nan 8.210 nan 0.000 0.458 130 V N 5.745 125.802 119.914 0.238 0.000 2.445 130 V HA 0.232 4.352 4.120 -0.000 0.000 0.283 130 V C 0.136 176.524 176.094 0.490 0.000 1.014 130 V CA -1.027 61.468 62.300 0.326 0.000 0.852 130 V CB 1.587 33.620 31.823 0.349 0.000 1.021 130 V HN 0.610 nan 8.190 nan 0.000 0.435 131 K N 1.844 122.410 120.400 0.277 0.000 2.355 131 K HA 0.208 4.528 4.320 -0.000 0.000 0.270 131 K C 0.087 176.718 176.600 0.051 0.000 1.003 131 K CA -0.053 56.348 56.287 0.189 0.000 0.957 131 K CB 1.264 33.769 32.500 0.009 0.000 0.939 131 K HN 0.727 nan 8.250 nan 0.000 0.482 132 C N 5.374 124.452 119.300 -0.370 0.000 2.347 132 C HA 0.323 4.783 4.460 -0.000 0.000 0.353 132 C C -2.001 172.776 174.990 -0.355 0.000 1.273 132 C CA -1.824 56.639 59.018 -0.924 0.000 1.861 132 C CB 0.013 26.662 27.740 -1.818 0.000 2.420 132 C HN 0.509 nan 8.230 nan 0.000 0.542 133 P HA 0.093 nan 4.420 nan 0.000 0.256 133 P C 0.882 178.139 177.300 -0.071 0.000 1.688 133 P CA 0.347 63.416 63.100 -0.053 0.000 1.162 133 P CB 0.070 31.800 31.700 0.049 0.000 1.870 134 L N 2.013 123.174 121.223 -0.104 0.000 2.191 134 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 134 L C 2.527 179.368 176.870 -0.048 0.000 1.103 134 L CA 1.387 56.174 54.840 -0.088 0.000 0.769 134 L CB -0.636 41.372 42.059 -0.086 0.000 0.908 134 L HN 0.307 nan 8.230 nan 0.000 0.438 135 E N -0.001 120.180 120.200 -0.032 0.000 2.409 135 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 135 E C 1.789 178.383 176.600 -0.010 0.000 1.024 135 E CA 1.097 57.484 56.400 -0.020 0.000 0.861 135 E CB -0.226 29.467 29.700 -0.013 0.000 0.788 135 E HN 0.387 nan 8.360 nan 0.000 0.521 136 M N 0.514 120.115 119.600 0.002 0.000 2.495 136 M HA 0.238 4.718 4.480 -0.000 0.000 0.237 136 M C 0.619 176.929 176.300 0.017 0.000 1.131 136 M CA 0.166 55.478 55.300 0.021 0.000 1.032 136 M CB 0.072 32.709 32.600 0.062 0.000 1.513 136 M HN 0.256 nan 8.290 nan 0.000 0.488 137 M N -3.231 116.367 119.600 -0.003 0.000 3.557 137 M HA 0.468 4.948 4.480 -0.000 0.000 0.301 137 M C -1.128 175.150 176.300 -0.038 0.000 1.451 137 M CA -1.024 54.272 55.300 -0.005 0.000 0.816 137 M CB 0.986 33.596 32.600 0.017 0.000 1.848 137 M HN -0.386 nan 8.290 nan 0.000 0.456 138 Q N 2.549 122.322 119.800 -0.046 0.000 2.398 138 Q HA 0.400 4.740 4.340 -0.000 0.000 0.251 138 Q C -2.161 173.788 176.000 -0.085 0.000 0.999 138 Q CA -1.702 54.038 55.803 -0.105 0.000 0.874 138 Q CB 1.601 30.252 28.738 -0.145 0.000 1.215 138 Q HN 0.413 nan 8.270 nan 0.000 0.470 139 P HA -0.011 nan 4.420 nan 0.000 0.241 139 P C -0.149 177.132 177.300 -0.032 0.000 1.191 139 P CA 0.265 63.335 63.100 -0.050 0.000 0.771 139 P CB 0.457 32.130 31.700 -0.044 0.000 0.929 140 R N 1.015 121.471 120.500 -0.072 0.000 2.370 140 R HA 0.129 4.469 4.340 -0.000 0.000 0.309 140 R C 1.215 177.569 176.300 0.090 0.000 1.059 140 R CA 0.056 56.161 56.100 0.008 0.000 0.981 140 R CB 0.892 31.171 30.300 -0.034 0.000 0.972 140 R HN 0.036 nan 8.270 nan 0.000 0.437 141 V N -0.232 119.733 119.914 0.085 0.000 3.528 141 V HA 0.284 4.404 4.120 -0.000 0.000 0.294 141 V C 0.346 176.484 176.094 0.073 0.000 1.404 141 V CA 0.303 62.648 62.300 0.076 0.000 1.065 141 V CB -0.175 31.662 31.823 0.023 0.000 0.904 141 V HN 0.625 nan 8.190 nan 0.000 0.435 142 K N 0.295 120.751 120.400 0.092 0.000 2.588 142 K HA 0.569 4.889 4.320 -0.000 0.000 0.250 142 K C -1.917 174.729 176.600 0.077 0.000 0.972 142 K CA -0.262 56.053 56.287 0.048 0.000 0.821 142 K CB 2.174 34.673 32.500 -0.001 0.000 1.249 142 K HN 0.286 nan 8.250 nan 0.000 0.442 143 D N 0.235 120.654 120.400 0.031 0.000 2.759 143 D HA 0.300 4.940 4.640 -0.000 0.000 0.321 143 D C 0.125 176.387 176.300 -0.064 0.000 1.267 143 D CA -0.417 53.620 54.000 0.062 0.000 0.933 143 D CB 1.856 42.779 40.800 0.204 0.000 1.431 143 D HN 0.280 nan 8.370 nan 0.000 0.504 144 S N -0.699 114.995 115.700 -0.010 0.000 2.481 144 S HA 0.140 4.610 4.470 -0.000 0.000 0.231 144 S C 1.009 175.551 174.600 -0.098 0.000 0.996 144 S CA 0.294 58.469 58.200 -0.043 0.000 0.942 144 S CB -0.471 62.752 63.200 0.038 0.000 0.768 144 S HN 0.404 nan 8.310 nan 0.000 0.520 145 I N -1.169 119.286 120.570 -0.193 0.000 2.892 145 I HA 0.638 4.808 4.170 -0.000 0.000 0.306 145 I C -0.860 174.977 176.117 -0.467 0.000 1.078 145 I CA -1.333 59.784 61.300 -0.305 0.000 1.032 145 I CB 1.709 39.504 38.000 -0.342 0.000 1.229 145 I HN -0.280 nan 8.210 nan 0.000 0.435 146 Q N 2.644 122.239 119.800 -0.341 0.000 2.294 146 Q HA 0.387 4.727 4.340 -0.000 0.000 0.257 146 Q C -1.886 173.938 176.000 -0.294 0.000 0.955 146 Q CA -0.001 55.649 55.803 -0.256 0.000 0.936 146 Q CB 0.731 29.399 28.738 -0.117 0.000 1.188 146 Q HN 0.529 nan 8.270 nan 0.000 0.420 147 Y N 3.182 123.491 120.300 0.015 0.000 2.352 147 Y HA 0.217 4.767 4.550 -0.000 0.000 0.326 147 Y C 0.673 176.584 175.900 0.019 0.000 1.166 147 Y CA -0.638 57.474 58.100 0.019 0.000 1.182 147 Y CB 1.005 39.478 38.460 0.023 0.000 1.216 147 Y HN 0.617 nan 8.280 nan 0.000 0.474 148 L N 0.750 122.097 121.223 0.207 0.000 2.416 148 L HA 0.039 4.379 4.340 -0.000 0.000 0.216 148 L C 0.271 177.202 176.870 0.103 0.000 1.098 148 L CA 0.576 55.488 54.840 0.119 0.000 0.840 148 L CB -0.068 42.045 42.059 0.090 0.000 0.981 148 L HN 0.638 nan 8.230 nan 0.000 0.462 149 D N -1.254 119.210 120.400 0.106 0.000 2.643 149 D HA 0.046 4.686 4.640 -0.000 0.000 0.244 149 D C 0.710 177.044 176.300 0.057 0.000 1.257 149 D CA -0.183 53.858 54.000 0.069 0.000 0.831 149 D CB -0.010 40.815 40.800 0.042 0.000 1.043 149 D HN -0.006 nan 8.370 nan 0.000 0.488 150 S N 0.308 116.057 115.700 0.081 0.000 2.589 150 S HA 0.318 4.788 4.470 -0.000 0.000 0.265 150 S C -2.418 172.232 174.600 0.082 0.000 1.342 150 S CA -0.888 57.353 58.200 0.069 0.000 1.005 150 S CB 0.687 63.942 63.200 0.091 0.000 0.909 150 S HN -0.101 nan 8.310 nan 0.000 0.555 151 P HA 0.302 nan 4.420 nan 0.000 0.271 151 P C -1.124 176.310 177.300 0.224 0.000 1.216 151 P CA -0.153 63.032 63.100 0.140 0.000 0.776 151 P CB 0.384 32.118 31.700 0.057 0.000 0.881 152 K N 2.995 123.570 120.400 0.292 0.000 2.443 152 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 152 K C -1.606 175.143 176.600 0.248 0.000 0.933 152 K CA -0.899 55.528 56.287 0.234 0.000 0.792 152 K CB 0.992 33.574 32.500 0.137 0.000 1.185 152 K HN 0.220 nan 8.250 nan 0.000 0.425 153 L N 5.287 126.552 121.223 0.070 0.000 2.325 153 L HA 0.505 4.845 4.340 -0.000 0.000 0.279 153 L C -1.528 175.228 176.870 -0.191 0.000 1.054 153 L CA -0.372 54.293 54.840 -0.292 0.000 0.804 153 L CB 1.156 42.896 42.059 -0.532 0.000 1.200 153 L HN 0.653 nan 8.230 nan 0.000 0.436 154 L N 6.341 127.427 121.223 -0.229 0.000 2.333 154 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 154 L C -0.705 176.075 176.870 -0.150 0.000 1.004 154 L CA -0.445 54.317 54.840 -0.131 0.000 0.820 154 L CB 1.631 43.642 42.059 -0.079 0.000 1.247 154 L HN 0.553 nan 8.230 nan 0.000 0.416 155 I N 1.810 122.319 120.570 -0.101 0.000 2.569 155 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 155 I C -0.231 175.861 176.117 -0.043 0.000 1.028 155 I CA -0.475 60.777 61.300 -0.080 0.000 1.082 155 I CB 2.258 40.212 38.000 -0.077 0.000 1.264 155 I HN 0.482 nan 8.210 nan 0.000 0.429 156 S N 6.122 121.806 115.700 -0.027 0.000 2.620 156 S HA 0.549 5.019 4.470 -0.000 0.000 0.244 156 S C -1.017 173.584 174.600 0.001 0.000 1.192 156 S CA -0.392 57.801 58.200 -0.013 0.000 1.148 156 S CB 0.189 63.380 63.200 -0.015 0.000 1.106 156 S HN 0.376 nan 8.310 nan 0.000 0.474 157 I N 3.813 124.384 120.570 0.003 0.000 2.385 157 I HA 0.497 4.667 4.170 -0.000 0.000 0.294 157 I C 0.596 176.720 176.117 0.011 0.000 0.988 157 I CA 0.115 61.423 61.300 0.012 0.000 1.265 157 I CB 1.932 39.939 38.000 0.012 0.000 1.388 157 I HN 0.627 nan 8.210 nan 0.000 0.480 158 T N 4.652 119.216 114.554 0.016 0.000 2.985 158 T HA 0.857 5.207 4.350 -0.000 0.000 0.315 158 T C -0.505 174.207 174.700 0.020 0.000 1.001 158 T CA -0.607 61.501 62.100 0.014 0.000 1.016 158 T CB 0.708 69.584 68.868 0.013 0.000 0.993 158 T HN 0.706 nan 8.240 nan 0.000 0.454 159 A N 3.992 126.819 122.820 0.012 0.000 2.242 159 A HA 0.718 5.038 4.320 -0.000 0.000 0.304 159 A C 0.456 178.053 177.584 0.021 0.000 1.100 159 A CA -0.745 51.300 52.037 0.012 0.000 0.860 159 A CB 0.465 19.455 19.000 -0.017 0.000 1.168 159 A HN 0.801 nan 8.150 nan 0.000 0.503 160 Q N 0.612 120.434 119.800 0.036 0.000 2.330 160 Q HA 0.102 4.442 4.340 -0.000 0.000 0.279 160 Q C -1.356 174.662 176.000 0.030 0.000 1.024 160 Q CA -1.295 54.547 55.803 0.066 0.000 0.900 160 Q CB 0.664 29.494 28.738 0.155 0.000 1.221 160 Q HN 0.514 nan 8.270 nan 0.000 0.396 161 P HA -0.114 nan 4.420 nan 0.000 0.216 161 P C 0.003 177.314 177.300 0.018 0.000 1.150 161 P CA 1.174 64.287 63.100 0.021 0.000 0.837 161 P CB 0.216 31.932 31.700 0.027 0.000 0.786 162 T N 1.758 116.341 114.554 0.047 0.000 2.997 162 T HA 0.488 4.838 4.350 -0.000 0.000 0.311 162 T C 0.499 175.206 174.700 0.012 0.000 1.079 162 T CA -0.372 61.761 62.100 0.054 0.000 0.982 162 T CB 0.005 68.938 68.868 0.108 0.000 1.032 162 T HN 0.162 nan 8.240 nan 0.000 0.581 163 A N 5.527 128.296 122.820 -0.086 0.000 2.547 163 A HA 0.384 4.704 4.320 -0.000 0.000 0.233 163 A C -2.044 175.206 177.584 -0.557 0.000 1.067 163 A CA -0.836 51.053 52.037 -0.246 0.000 0.763 163 A CB -0.228 18.673 19.000 -0.165 0.000 1.007 163 A HN 0.417 nan 8.150 nan 0.000 0.506 164 P HA 0.292 nan 4.420 nan 0.000 0.276 164 P C -2.010 174.996 177.300 -0.490 0.000 1.252 164 P CA -1.324 60.917 63.100 -1.431 0.000 0.802 164 P CB 0.239 31.247 31.700 -1.153 0.000 1.035 165 P HA -0.046 nan 4.420 nan 0.000 0.215 165 P C 0.030 177.282 177.300 -0.079 0.000 1.157 165 P CA 1.544 64.596 63.100 -0.079 0.000 0.863 165 P CB 0.068 31.781 31.700 0.022 0.000 0.787 166 A N -1.683 121.098 122.820 -0.065 0.000 2.437 166 A HA 0.610 4.930 4.320 -0.000 0.000 0.288 166 A C -0.354 177.211 177.584 -0.032 0.000 1.201 166 A CA -0.445 51.569 52.037 -0.038 0.000 0.795 166 A CB 0.512 19.512 19.000 0.000 0.000 1.359 166 A HN -0.086 nan 8.150 nan 0.000 0.435 167 S N 0.354 116.064 115.700 0.016 0.000 2.562 167 S HA 0.289 4.759 4.470 -0.000 0.000 0.281 167 S C 1.388 176.037 174.600 0.082 0.000 1.333 167 S CA 0.321 58.557 58.200 0.061 0.000 1.052 167 S CB 0.838 64.132 63.200 0.156 0.000 0.884 167 S HN 0.928 nan 8.310 nan 0.000 0.506 168 T N -2.399 112.200 114.554 0.075 0.000 3.067 168 T HA 0.156 4.506 4.350 -0.000 0.000 0.257 168 T C 0.709 175.462 174.700 0.089 0.000 1.105 168 T CA 0.216 62.374 62.100 0.098 0.000 1.104 168 T CB -0.859 68.072 68.868 0.104 0.000 0.925 168 T HN 0.885 nan 8.240 nan 0.000 0.498 169 C N 0.048 119.397 119.300 0.082 0.000 3.181 169 C HA 0.743 5.203 4.460 -0.000 0.000 0.362 169 C C -1.086 173.919 174.990 0.025 0.000 1.125 169 C CA -2.027 57.028 59.018 0.061 0.000 1.265 169 C CB 0.297 28.059 27.740 0.037 0.000 1.632 169 C HN 0.414 nan 8.230 nan 0.000 0.525 170 I N 2.270 122.825 120.570 -0.024 0.000 2.359 170 I HA 0.499 4.669 4.170 -0.000 0.000 0.294 170 I C -0.243 175.796 176.117 -0.130 0.000 0.987 170 I CA -0.529 60.619 61.300 -0.253 0.000 1.225 170 I CB 1.354 39.111 38.000 -0.404 0.000 1.366 170 I HN 0.586 nan 8.210 nan 0.000 0.466 171 I N 5.654 126.103 120.570 -0.200 0.000 2.339 171 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 171 I C 0.179 176.233 176.117 -0.104 0.000 0.994 171 I CA -0.167 61.079 61.300 -0.090 0.000 1.191 171 I CB 1.756 39.703 38.000 -0.088 0.000 1.343 171 I HN 0.643 nan 8.210 nan 0.000 0.458 172 T N 2.923 117.472 114.554 -0.008 0.000 2.924 172 T HA 0.715 5.065 4.350 -0.000 0.000 0.291 172 T C -0.661 174.034 174.700 -0.009 0.000 1.045 172 T CA -0.791 61.298 62.100 -0.018 0.000 1.015 172 T CB 2.176 71.047 68.868 0.005 0.000 1.103 172 T HN 0.142 nan 8.240 nan 0.000 0.496 173 V N 2.155 122.065 119.914 -0.008 0.000 2.409 173 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 173 V C -0.248 175.744 176.094 -0.170 0.000 1.020 173 V CA -0.519 61.782 62.300 0.000 0.000 0.848 173 V CB 1.610 33.535 31.823 0.170 0.000 0.990 173 V HN 1.142 nan 8.190 nan 0.000 0.430 174 S N 2.569 117.864 115.700 -0.675 0.000 2.600 174 S HA 1.000 5.470 4.470 -0.000 0.000 0.300 174 S C 0.222 173.790 174.600 -1.720 0.000 1.087 174 S CA -0.128 57.321 58.200 -1.250 0.000 0.965 174 S CB 2.122 64.542 63.200 -1.301 0.000 1.089 174 S HN 1.225 nan 8.310 nan 0.000 0.496 175 G N 0.271 107.908 108.800 -1.940 0.000 2.341 175 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 175 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 175 G C -1.798 172.658 174.900 -0.741 0.000 1.274 175 G CA -0.541 43.855 45.100 -1.173 0.000 0.853 175 G HN 0.662 nan 8.290 nan 0.000 0.493 176 T N 0.694 115.150 114.554 -0.163 0.000 2.921 176 T HA 0.625 4.975 4.350 -0.000 0.000 0.297 176 T C -0.501 174.285 174.700 0.143 0.000 1.013 176 T CA -0.321 61.800 62.100 0.035 0.000 0.990 176 T CB 1.406 70.295 68.868 0.034 0.000 1.023 176 T HN 0.478 nan 8.240 nan 0.000 0.447 177 L N 1.973 123.296 121.223 0.167 0.000 2.325 177 L HA 0.694 5.034 4.340 -0.000 0.000 0.278 177 L C 0.303 177.186 176.870 0.022 0.000 1.023 177 L CA -0.787 54.108 54.840 0.093 0.000 0.811 177 L CB 1.882 43.975 42.059 0.057 0.000 1.249 177 L HN 0.548 nan 8.230 nan 0.000 0.431 178 S N 3.969 119.674 115.700 0.008 0.000 2.498 178 S HA 0.736 5.206 4.470 -0.000 0.000 0.324 178 S C -0.525 174.061 174.600 -0.024 0.000 1.071 178 S CA -0.614 57.585 58.200 -0.001 0.000 1.113 178 S CB 0.380 63.599 63.200 0.031 0.000 0.976 178 S HN 0.490 nan 8.310 nan 0.000 0.462 179 M N 3.726 123.256 119.600 -0.117 0.000 2.716 179 M HA 0.628 5.108 4.480 -0.000 0.000 0.307 179 M C -0.684 175.604 176.300 -0.020 0.000 1.223 179 M CA -0.791 54.390 55.300 -0.199 0.000 0.871 179 M CB 2.312 34.520 32.600 -0.653 0.000 1.739 179 M HN 0.943 nan 8.290 nan 0.000 0.475 180 H N -2.454 116.700 119.070 0.140 0.000 2.950 180 H HA 0.572 5.128 4.556 -0.000 0.000 0.307 180 H C -1.293 174.298 175.328 0.438 0.000 1.403 180 H CA -1.072 55.155 56.048 0.297 0.000 1.145 180 H CB 0.861 30.716 29.762 0.154 0.000 1.844 180 H HN 0.664 nan 8.280 nan 0.000 0.515 181 S N 1.870 117.912 115.700 0.569 0.000 3.471 181 S HA -0.089 4.381 4.470 -0.000 0.000 0.577 181 S C -2.685 172.024 174.600 0.182 0.000 0.626 181 S CA 0.113 58.548 58.200 0.391 0.000 1.399 181 S CB -0.919 62.593 63.200 0.520 0.000 0.984 181 S HN 0.849 nan 8.310 nan 0.000 0.905 182 P HA 0.189 nan 4.420 nan 0.000 0.267 182 P C -0.179 177.084 177.300 -0.063 0.000 1.205 182 P CA -0.517 62.522 63.100 -0.101 0.000 0.765 182 P CB 0.571 32.202 31.700 -0.115 0.000 0.828 183 L N 5.589 126.763 121.223 -0.082 0.000 2.319 183 L HA 0.197 4.537 4.340 -0.000 0.000 0.280 183 L C 0.191 177.062 176.870 0.002 0.000 1.099 183 L CA -0.182 54.637 54.840 -0.035 0.000 0.828 183 L CB -0.189 41.849 42.059 -0.035 0.000 1.150 183 L HN 0.227 nan 8.230 nan 0.000 0.442 184 I N 5.904 126.472 120.570 -0.003 0.000 2.243 184 I HA 0.125 4.295 4.170 -0.000 0.000 0.297 184 I C 0.699 176.831 176.117 0.025 0.000 1.161 184 I CA 0.257 61.559 61.300 0.003 0.000 1.298 184 I CB -0.704 37.291 38.000 -0.009 0.000 1.475 184 I HN 0.728 nan 8.210 nan 0.000 0.561 185 T N 3.372 117.971 114.554 0.075 0.000 2.675 185 T HA 0.254 4.604 4.350 -0.000 0.000 0.241 185 T C -0.707 174.053 174.700 0.099 0.000 0.949 185 T CA -0.303 61.848 62.100 0.086 0.000 1.077 185 T CB 1.450 70.379 68.868 0.102 0.000 1.797 185 T HN 0.465 nan 8.240 nan 0.000 0.551 186 D N 0.568 121.048 120.400 0.133 0.000 2.280 186 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 186 D C 0.712 177.141 176.300 0.215 0.000 1.082 186 D CA -0.351 53.716 54.000 0.111 0.000 0.834 186 D CB 1.366 42.207 40.800 0.069 0.000 1.100 186 D HN 0.527 nan 8.370 nan 0.000 0.486 187 T N 0.194 114.800 114.554 0.085 0.000 3.206 187 T HA 0.039 4.389 4.350 -0.000 0.000 0.253 187 T C 1.669 176.400 174.700 0.052 0.000 1.042 187 T CA -0.045 62.069 62.100 0.023 0.000 0.931 187 T CB 0.050 68.736 68.868 -0.304 0.000 1.029 187 T HN 0.207 nan 8.240 nan 0.000 0.564 188 S N 1.836 117.574 115.700 0.064 0.000 2.383 188 S HA -0.038 4.432 4.470 -0.000 0.000 0.229 188 S C 0.986 175.625 174.600 0.065 0.000 1.030 188 S CA 1.539 59.765 58.200 0.043 0.000 1.002 188 S CB -0.352 62.870 63.200 0.036 0.000 0.829 188 S HN 0.911 nan 8.310 nan 0.000 0.467 189 T N 0.000 114.621 114.554 0.111 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 189 T CA 0.000 62.169 62.100 0.116 0.000 1.349 189 T CB 0.000 68.905 68.868 0.061 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658