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 1ggq_1_B DATA FIRST_RESID 40 DATA SEQUENCE PNLTEISKKI TDSNAVLLAV KEVEALLSSI DEIAAKAIGK KIHQNNGLDT DATA SEQUENCE ENNHNGSLLA GAYAISTLIK QKLDGLKNEG LKEKIDAAKK CSETFTNKLK DATA SEQUENCE EKHTDLGKEG VTDADAKEAI LKTNGTKTKG AEELGKLFES VEVLSKAAKE DATA SEQUENCE MLANSVKELT SP 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.300 177.300 -0.001 0.000 1.155 40 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 40 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 41 N N 0.880 119.579 118.700 -0.001 0.000 2.719 41 N HA 0.169 4.916 4.740 0.011 0.000 0.243 41 N C 0.498 176.007 175.510 -0.001 0.000 1.104 41 N CA -0.444 52.605 53.050 -0.001 0.000 0.981 41 N CB 0.196 38.682 38.487 -0.001 0.000 1.290 41 N HN 0.211 nan 8.380 nan 0.000 0.513 42 L N 2.320 123.543 121.223 -0.001 0.000 2.551 42 L HA -0.107 4.240 4.340 0.011 0.000 0.230 42 L C 2.104 178.973 176.870 -0.001 0.000 1.163 42 L CA 1.299 56.139 54.840 -0.001 0.000 0.826 42 L CB -0.549 41.509 42.059 -0.001 0.000 0.943 42 L HN 0.548 nan 8.230 nan 0.000 0.452 43 T N -1.500 113.054 114.554 -0.001 0.000 2.781 43 T HA -0.064 4.293 4.350 0.011 0.000 0.252 43 T C 1.717 176.417 174.700 -0.001 0.000 1.039 43 T CA 0.977 63.076 62.100 -0.001 0.000 1.147 43 T CB 0.029 68.896 68.868 -0.001 0.000 0.865 43 T HN 0.367 nan 8.240 nan 0.000 0.423 44 E N 0.854 121.053 120.200 -0.001 0.000 2.106 44 E HA 0.009 4.366 4.350 0.011 0.000 0.192 44 E C 2.140 178.739 176.600 -0.002 0.000 0.984 44 E CA 0.768 57.167 56.400 -0.001 0.000 0.806 44 E CB -0.224 29.475 29.700 -0.001 0.000 0.750 44 E HN 0.434 nan 8.360 nan 0.000 0.458 45 I N 0.917 121.486 120.570 -0.001 0.000 2.454 45 I HA -0.233 3.943 4.170 0.011 0.000 0.254 45 I C 2.587 178.703 176.117 -0.002 0.000 1.156 45 I CA 0.582 61.881 61.300 -0.002 0.000 1.433 45 I CB -0.182 37.817 38.000 -0.001 0.000 1.082 45 I HN 0.076 nan 8.210 nan 0.000 0.432 46 S N 0.839 116.538 115.700 -0.002 0.000 2.371 46 S HA -0.208 4.269 4.470 0.011 0.000 0.224 46 S C 2.096 176.695 174.600 -0.002 0.000 1.029 46 S CA 1.344 59.542 58.200 -0.002 0.000 0.978 46 S CB -0.082 63.117 63.200 -0.001 0.000 0.833 46 S HN 0.344 nan 8.310 nan 0.000 0.466 47 K N 0.521 120.920 120.400 -0.002 0.000 2.366 47 K HA 0.050 4.377 4.320 0.011 0.000 0.198 47 K C 2.109 178.708 176.600 -0.002 0.000 1.044 47 K CA 0.694 56.980 56.287 -0.002 0.000 0.973 47 K CB -0.048 32.451 32.500 -0.002 0.000 0.767 47 K HN 0.280 nan 8.250 nan 0.000 0.475 48 K N 0.506 120.904 120.400 -0.002 0.000 2.186 48 K HA 0.032 4.359 4.320 0.011 0.000 0.202 48 K C 1.814 178.413 176.600 -0.003 0.000 1.052 48 K CA 0.512 56.797 56.287 -0.003 0.000 0.965 48 K CB 0.176 32.675 32.500 -0.002 0.000 0.746 48 K HN 0.100 nan 8.250 nan 0.000 0.457 49 I N 0.299 120.868 120.570 -0.003 0.000 2.277 49 I HA -0.193 3.984 4.170 0.011 0.000 0.243 49 I C 2.004 178.119 176.117 -0.003 0.000 1.094 49 I CA 0.993 62.291 61.300 -0.003 0.000 1.393 49 I CB -0.289 37.710 38.000 -0.002 0.000 1.078 49 I HN 0.139 nan 8.210 nan 0.000 0.417 50 T N 0.492 115.044 114.554 -0.003 0.000 2.684 50 T HA -0.190 4.167 4.350 0.011 0.000 0.267 50 T C 1.447 176.144 174.700 -0.004 0.000 1.036 50 T CA 1.772 63.871 62.100 -0.003 0.000 1.148 50 T CB -0.284 68.582 68.868 -0.003 0.000 0.863 50 T HN 0.287 nan 8.240 nan 0.000 0.436 51 D N 1.091 121.489 120.400 -0.004 0.000 2.097 51 D HA -0.066 4.581 4.640 0.011 0.000 0.197 51 D C 2.546 178.843 176.300 -0.005 0.000 0.984 51 D CA 1.598 55.595 54.000 -0.004 0.000 0.826 51 D CB -0.609 40.189 40.800 -0.004 0.000 0.973 51 D HN 0.495 nan 8.370 nan 0.000 0.460 52 S N 0.317 116.014 115.700 -0.005 0.000 2.402 52 S HA -0.184 4.293 4.470 0.011 0.000 0.229 52 S C 1.797 176.393 174.600 -0.006 0.000 1.021 52 S CA 1.264 59.460 58.200 -0.006 0.000 0.974 52 S CB -0.434 62.763 63.200 -0.005 0.000 0.800 52 S HN 0.129 nan 8.310 nan 0.000 0.484 53 N N 2.431 121.128 118.700 -0.006 0.000 2.142 53 N HA 0.047 4.794 4.740 0.011 0.000 0.186 53 N C 1.820 177.326 175.510 -0.007 0.000 1.023 53 N CA 1.467 54.514 53.050 -0.006 0.000 0.852 53 N CB -0.735 37.750 38.487 -0.005 0.000 0.998 53 N HN 0.490 nan 8.380 nan 0.000 0.424 54 A N -0.038 122.778 122.820 -0.007 0.000 1.908 54 A HA -0.087 4.240 4.320 0.011 0.000 0.218 54 A C 2.375 179.953 177.584 -0.009 0.000 1.181 54 A CA 1.654 53.687 52.037 -0.007 0.000 0.627 54 A CB -0.918 18.078 19.000 -0.006 0.000 0.818 54 A HN 0.185 nan 8.150 nan 0.000 0.445 55 V N -0.314 119.594 119.914 -0.009 0.000 2.295 55 V HA -0.228 3.899 4.120 0.011 0.000 0.246 55 V C 2.472 178.558 176.094 -0.014 0.000 1.049 55 V CA 1.903 64.197 62.300 -0.011 0.000 1.024 55 V CB -0.846 30.971 31.823 -0.011 0.000 0.648 55 V HN 0.584 nan 8.190 nan 0.000 0.447 56 L N -0.394 120.822 121.223 -0.012 0.000 1.990 56 L HA -0.186 4.161 4.340 0.011 0.000 0.213 56 L C 2.225 179.085 176.870 -0.015 0.000 1.072 56 L CA 1.967 56.798 54.840 -0.014 0.000 0.755 56 L CB -0.737 41.316 42.059 -0.011 0.000 0.889 56 L HN 0.171 nan 8.230 nan 0.000 0.432 57 L N -0.251 120.965 121.223 -0.013 0.000 2.043 57 L HA -0.211 4.136 4.340 0.011 0.000 0.212 57 L C 2.652 179.512 176.870 -0.017 0.000 1.075 57 L CA 2.125 56.957 54.840 -0.013 0.000 0.752 57 L CB -1.342 40.711 42.059 -0.010 0.000 0.891 57 L HN 0.386 nan 8.230 nan 0.000 0.432 58 A N -1.277 121.533 122.820 -0.017 0.000 1.877 58 A HA -0.163 4.164 4.320 0.011 0.000 0.216 58 A C 2.352 179.920 177.584 -0.027 0.000 1.186 58 A CA 1.994 54.019 52.037 -0.020 0.000 0.620 58 A CB -0.965 18.024 19.000 -0.018 0.000 0.822 58 A HN 0.222 nan 8.150 nan 0.000 0.443 59 V N -0.201 119.696 119.914 -0.028 0.000 2.427 59 V HA -0.199 3.928 4.120 0.011 0.000 0.248 59 V C 2.523 178.590 176.094 -0.045 0.000 1.051 59 V CA 2.327 64.604 62.300 -0.038 0.000 1.048 59 V CB -0.568 31.235 31.823 -0.034 0.000 0.666 59 V HN 0.461 nan 8.190 nan 0.000 0.456 60 K N 0.329 120.708 120.400 -0.035 0.000 2.148 60 K HA -0.164 4.163 4.320 0.011 0.000 0.204 60 K C 2.124 178.702 176.600 -0.037 0.000 1.050 60 K CA 1.366 57.633 56.287 -0.034 0.000 0.942 60 K CB -0.282 32.205 32.500 -0.021 0.000 0.724 60 K HN 0.616 nan 8.250 nan 0.000 0.446 61 E N -0.267 119.914 120.200 -0.033 0.000 2.077 61 E HA -0.152 4.205 4.350 0.011 0.000 0.193 61 E C 1.617 178.190 176.600 -0.044 0.000 0.989 61 E CA 1.273 57.654 56.400 -0.030 0.000 0.800 61 E CB 0.109 29.795 29.700 -0.024 0.000 0.746 61 E HN 0.039 nan 8.360 nan 0.000 0.452 62 V N 1.268 121.147 119.914 -0.058 0.000 2.407 62 V HA -0.235 3.892 4.120 0.011 0.000 0.248 62 V C 2.340 178.358 176.094 -0.126 0.000 1.055 62 V CA 2.146 64.397 62.300 -0.082 0.000 1.049 62 V CB -0.542 31.229 31.823 -0.087 0.000 0.662 62 V HN 0.346 nan 8.190 nan 0.000 0.455 63 E N 0.102 120.229 120.200 -0.122 0.000 2.051 63 E HA -0.203 4.154 4.350 0.011 0.000 0.192 63 E C 2.290 178.825 176.600 -0.108 0.000 0.991 63 E CA 1.298 57.603 56.400 -0.157 0.000 0.799 63 E CB -0.225 29.415 29.700 -0.100 0.000 0.748 63 E HN 0.578 nan 8.360 nan 0.000 0.449 64 A N 0.819 123.607 122.820 -0.053 0.000 1.930 64 A HA -0.136 4.191 4.320 0.011 0.000 0.217 64 A C 2.162 179.740 177.584 -0.010 0.000 1.175 64 A CA 0.919 52.946 52.037 -0.015 0.000 0.627 64 A CB -0.611 18.385 19.000 -0.007 0.000 0.815 64 A HN 0.271 nan 8.150 nan 0.000 0.443 65 L N -0.734 120.471 121.223 -0.030 0.000 2.079 65 L HA -0.195 4.152 4.340 0.011 0.000 0.210 65 L C 2.551 179.416 176.870 -0.008 0.000 1.081 65 L CA 1.056 55.887 54.840 -0.015 0.000 0.752 65 L CB -0.493 41.550 42.059 -0.026 0.000 0.896 65 L HN 0.389 nan 8.230 nan 0.000 0.433 66 L N -0.554 120.622 121.223 -0.078 0.000 2.093 66 L HA -0.192 4.155 4.340 0.011 0.000 0.208 66 L C 2.904 179.877 176.870 0.171 0.000 1.085 66 L CA 1.473 56.255 54.840 -0.098 0.000 0.755 66 L CB -0.454 41.221 42.059 -0.641 0.000 0.904 66 L HN 0.406 nan 8.230 nan 0.000 0.435 67 S N -0.689 115.095 115.700 0.140 0.000 2.399 67 S HA -0.202 4.275 4.470 0.011 0.000 0.231 67 S C 2.179 176.856 174.600 0.128 0.000 1.022 67 S CA 1.352 59.667 58.200 0.192 0.000 0.983 67 S CB -0.559 62.709 63.200 0.113 0.000 0.803 67 S HN 0.554 nan 8.310 nan 0.000 0.480 68 S N 2.080 117.834 115.700 0.090 0.000 2.383 68 S HA 0.048 4.525 4.470 0.011 0.000 0.227 68 S C 1.897 176.550 174.600 0.088 0.000 1.026 68 S CA 0.987 59.231 58.200 0.073 0.000 0.981 68 S CB -0.926 62.307 63.200 0.055 0.000 0.818 68 S HN 0.596 nan 8.310 nan 0.000 0.472 69 I N 2.058 122.698 120.570 0.116 0.000 2.315 69 I HA -0.144 4.033 4.170 0.011 0.000 0.248 69 I C 2.145 178.328 176.117 0.109 0.000 1.117 69 I CA 1.459 62.838 61.300 0.132 0.000 1.404 69 I CB -0.459 37.646 38.000 0.175 0.000 1.071 69 I HN 0.243 nan 8.210 nan 0.000 0.419 70 D N 0.494 120.964 120.400 0.115 0.000 2.144 70 D HA -0.194 4.453 4.640 0.011 0.000 0.200 70 D C 2.029 178.342 176.300 0.022 0.000 0.978 70 D CA 1.084 55.102 54.000 0.029 0.000 0.833 70 D CB -0.039 40.752 40.800 -0.015 0.000 0.961 70 D HN 0.247 nan 8.370 nan 0.000 0.470 71 E N 0.879 121.106 120.200 0.044 0.000 2.047 71 E HA -0.114 4.243 4.350 0.011 0.000 0.191 71 E C 2.252 178.872 176.600 0.032 0.000 0.987 71 E CA 0.798 57.218 56.400 0.032 0.000 0.799 71 E CB -0.306 29.417 29.700 0.038 0.000 0.752 71 E HN 0.482 nan 8.360 nan 0.000 0.449 72 I N -2.101 118.496 120.570 0.045 0.000 2.493 72 I HA -0.021 4.156 4.170 0.011 0.000 0.254 72 I C 2.194 178.336 176.117 0.043 0.000 1.160 72 I CA 1.242 62.570 61.300 0.046 0.000 1.445 72 I CB -0.405 37.629 38.000 0.057 0.000 1.086 72 I HN 0.086 nan 8.210 nan 0.000 0.433 73 A N 1.603 124.448 122.820 0.043 0.000 1.898 73 A HA 0.134 4.461 4.320 0.011 0.000 0.216 73 A C 2.529 180.122 177.584 0.016 0.000 1.181 73 A CA 1.630 53.688 52.037 0.035 0.000 0.620 73 A CB -0.818 18.200 19.000 0.031 0.000 0.819 73 A HN 0.565 nan 8.150 nan 0.000 0.442 74 A N -1.065 121.758 122.820 0.005 0.000 2.016 74 A HA 0.037 4.364 4.320 0.011 0.000 0.217 74 A C 1.972 179.557 177.584 0.002 0.000 1.162 74 A CA 1.395 53.429 52.037 -0.004 0.000 0.662 74 A CB -0.034 18.956 19.000 -0.016 0.000 0.812 74 A HN 0.344 nan 8.150 nan 0.000 0.450 75 K N -1.302 119.105 120.400 0.011 0.000 2.399 75 K HA 0.359 4.685 4.320 0.011 0.000 0.196 75 K C 1.647 178.259 176.600 0.019 0.000 1.117 75 K CA 0.984 57.279 56.287 0.012 0.000 0.965 75 K CB -0.005 32.503 32.500 0.013 0.000 0.983 75 K HN 0.327 nan 8.250 nan 0.000 0.531 76 A N 1.217 124.052 122.820 0.026 0.000 2.169 76 A HA 0.264 4.591 4.320 0.011 0.000 0.210 76 A C 1.040 178.645 177.584 0.035 0.000 1.168 76 A CA -0.243 51.813 52.037 0.032 0.000 0.813 76 A CB -0.054 18.969 19.000 0.038 0.000 0.861 76 A HN 0.083 nan 8.150 nan 0.000 0.481 77 I N 0.857 121.447 120.570 0.032 0.000 2.752 77 I HA 0.179 4.356 4.170 0.011 0.000 0.289 77 I C 1.546 177.680 176.117 0.028 0.000 1.197 77 I CA 1.290 62.608 61.300 0.032 0.000 1.432 77 I CB 0.239 38.255 38.000 0.026 0.000 1.359 77 I HN 0.477 nan 8.210 nan 0.000 0.571 78 G N 4.590 113.410 108.800 0.034 0.000 2.225 78 G HA2 -0.232 3.735 3.960 0.011 0.000 0.267 78 G HA3 -0.232 3.735 3.960 0.011 0.000 0.267 78 G C 0.186 175.111 174.900 0.040 0.000 1.024 78 G CA 0.056 45.177 45.100 0.035 0.000 0.784 78 G HN 0.537 nan 8.290 nan 0.000 0.507 79 K N -0.294 120.133 120.400 0.045 0.000 2.331 79 K HA 0.813 5.140 4.320 0.011 0.000 0.238 79 K C 0.326 176.958 176.600 0.054 0.000 1.058 79 K CA -0.431 55.882 56.287 0.045 0.000 0.871 79 K CB 1.995 34.516 32.500 0.035 0.000 1.292 79 K HN 0.631 nan 8.250 nan 0.000 0.470 80 K N -0.544 119.890 120.400 0.056 0.000 2.578 80 K HA 0.387 4.714 4.320 0.011 0.000 0.269 80 K C -0.758 175.883 176.600 0.069 0.000 0.941 80 K CA -0.724 55.597 56.287 0.056 0.000 0.847 80 K CB 0.784 33.316 32.500 0.053 0.000 1.397 80 K HN 0.399 nan 8.250 nan 0.000 0.422 81 I N 2.515 123.119 120.570 0.056 0.000 2.775 81 I HA -0.027 4.150 4.170 0.011 0.000 0.290 81 I C -0.054 176.118 176.117 0.092 0.000 1.203 81 I CA 0.335 61.674 61.300 0.065 0.000 1.433 81 I CB 0.056 38.078 38.000 0.037 0.000 1.354 81 I HN 0.627 nan 8.210 nan 0.000 0.579 82 H N 5.061 124.135 119.070 0.008 0.000 2.589 82 H HA 0.160 4.722 4.556 0.010 0.000 0.351 82 H C 0.733 176.064 175.328 0.006 0.000 1.074 82 H CA -0.771 55.281 56.048 0.007 0.000 1.203 82 H CB 1.428 31.195 29.762 0.007 0.000 1.558 82 H HN 0.629 nan 8.280 nan 0.000 0.522 83 Q N 3.246 122.913 119.800 -0.222 0.000 2.197 83 Q HA -0.207 4.140 4.340 0.011 0.000 0.207 83 Q C 0.109 176.152 176.000 0.073 0.000 0.984 83 Q CA 1.952 57.709 55.803 -0.078 0.000 0.869 83 Q CB 0.070 28.725 28.738 -0.140 0.000 0.906 83 Q HN 0.604 nan 8.270 nan 0.000 0.426 84 N N -0.050 118.823 118.700 0.289 0.000 2.545 84 N HA 0.043 4.790 4.740 0.011 0.000 0.190 84 N C 0.805 176.431 175.510 0.193 0.000 1.043 84 N CA 0.534 53.731 53.050 0.244 0.000 0.879 84 N CB 0.127 38.751 38.487 0.229 0.000 1.210 84 N HN 0.308 nan 8.380 nan 0.000 0.437 85 N N 0.587 119.409 118.700 0.203 0.000 2.336 85 N HA 0.108 4.855 4.740 0.011 0.000 0.189 85 N C 1.359 176.877 175.510 0.012 0.000 1.113 85 N CA 0.672 53.697 53.050 -0.041 0.000 0.858 85 N CB 1.131 39.435 38.487 -0.305 0.000 0.970 85 N HN 0.336 nan 8.380 nan 0.000 0.471 86 G N 1.071 109.934 108.800 0.105 0.000 4.148 86 G HA2 -0.300 3.667 3.960 0.011 0.000 0.221 86 G HA3 -0.300 3.667 3.960 0.011 0.000 0.221 86 G C -0.111 174.840 174.900 0.086 0.000 1.373 86 G CA 0.151 45.298 45.100 0.079 0.000 0.940 86 G HN 0.287 nan 8.290 nan 0.000 0.610 87 L N 0.956 122.206 121.223 0.044 0.000 2.386 87 L HA 0.747 5.094 4.340 0.011 0.000 0.271 87 L C -0.674 176.198 176.870 0.002 0.000 0.993 87 L CA -0.820 54.045 54.840 0.041 0.000 0.819 87 L CB 2.069 44.142 42.059 0.023 0.000 1.294 87 L HN 0.450 nan 8.230 nan 0.000 0.414 88 D N 0.145 120.571 120.400 0.044 0.000 2.566 88 D HA 0.393 5.039 4.640 0.011 0.000 0.254 88 D C -0.721 175.603 176.300 0.040 0.000 1.090 88 D CA -0.197 53.815 54.000 0.019 0.000 1.034 88 D CB 2.140 43.012 40.800 0.120 0.000 1.434 88 D HN 0.324 nan 8.370 nan 0.000 0.509 89 T N 1.180 115.754 114.554 0.033 0.000 2.919 89 T HA 0.412 4.769 4.350 0.011 0.000 0.302 89 T C -0.382 174.350 174.700 0.054 0.000 1.031 89 T CA 0.269 62.391 62.100 0.036 0.000 1.127 89 T CB 0.580 69.463 68.868 0.025 0.000 0.952 89 T HN 0.336 nan 8.240 nan 0.000 0.540 90 E N 3.020 123.256 120.200 0.059 0.000 2.712 90 E HA 0.121 4.478 4.350 0.011 0.000 0.372 90 E C -1.039 175.618 176.600 0.094 0.000 1.058 90 E CA -0.471 55.981 56.400 0.085 0.000 0.747 90 E CB -0.011 29.741 29.700 0.086 0.000 1.596 90 E HN 0.453 nan 8.360 nan 0.000 0.380 91 N N 3.424 122.167 118.700 0.072 0.000 2.530 91 N HA 0.161 4.908 4.740 0.011 0.000 0.273 91 N C -0.292 175.189 175.510 -0.049 0.000 1.173 91 N CA 0.072 53.135 53.050 0.022 0.000 0.967 91 N CB 0.538 39.025 38.487 -0.000 0.000 1.109 91 N HN 0.480 nan 8.380 nan 0.000 0.453 92 N N 1.195 119.838 118.700 -0.094 0.000 2.740 92 N HA -0.196 4.551 4.740 0.011 0.000 0.248 92 N C -0.884 174.386 175.510 -0.399 0.000 1.062 92 N CA 0.635 53.557 53.050 -0.212 0.000 0.704 92 N CB -1.288 37.055 38.487 -0.240 0.000 0.968 92 N HN 0.648 nan 8.380 nan 0.000 0.547 93 H N -0.491 118.585 119.070 0.011 0.000 2.779 93 H HA 0.205 4.768 4.556 0.010 0.000 0.230 93 H C 0.469 175.805 175.328 0.013 0.000 1.365 93 H CA -0.482 55.572 56.048 0.010 0.000 1.086 93 H CB 0.233 30.001 29.762 0.011 0.000 2.038 93 H HN 0.191 nan 8.280 nan 0.000 0.558 94 N N 0.417 119.164 118.700 0.078 0.000 2.370 94 N HA -0.026 4.720 4.740 0.011 0.000 0.198 94 N C 1.918 177.460 175.510 0.055 0.000 1.156 94 N CA 0.275 53.362 53.050 0.062 0.000 0.839 94 N CB 0.681 39.192 38.487 0.039 0.000 0.989 94 N HN 0.479 nan 8.380 nan 0.000 0.468 95 G N 1.692 110.527 108.800 0.059 0.000 2.459 95 G HA2 -0.301 3.666 3.960 0.011 0.000 0.217 95 G HA3 -0.301 3.666 3.960 0.011 0.000 0.217 95 G C 1.703 176.627 174.900 0.040 0.000 1.183 95 G CA 1.368 46.493 45.100 0.043 0.000 0.776 95 G HN 0.469 nan 8.290 nan 0.000 0.552 96 S N 0.509 116.236 115.700 0.045 0.000 2.382 96 S HA -0.075 4.402 4.470 0.011 0.000 0.228 96 S C 2.272 176.901 174.600 0.048 0.000 1.027 96 S CA 1.373 59.597 58.200 0.040 0.000 0.991 96 S CB -0.375 62.846 63.200 0.035 0.000 0.823 96 S HN 0.241 nan 8.310 nan 0.000 0.469 97 L N 1.021 122.276 121.223 0.054 0.000 2.093 97 L HA 0.136 4.482 4.340 0.011 0.000 0.208 97 L C 2.207 179.119 176.870 0.070 0.000 1.085 97 L CA 1.403 56.279 54.840 0.060 0.000 0.755 97 L CB -0.900 41.194 42.059 0.059 0.000 0.904 97 L HN 0.277 nan 8.230 nan 0.000 0.435 98 L N -0.336 120.926 121.223 0.065 0.000 2.056 98 L HA -0.085 4.262 4.340 0.011 0.000 0.207 98 L C 2.690 179.614 176.870 0.090 0.000 1.078 98 L CA 1.756 56.641 54.840 0.074 0.000 0.749 98 L CB -1.633 40.456 42.059 0.050 0.000 0.901 98 L HN 0.422 nan 8.230 nan 0.000 0.433 99 A N -0.077 122.783 122.820 0.066 0.000 1.917 99 A HA -0.173 4.154 4.320 0.011 0.000 0.219 99 A C 2.390 180.047 177.584 0.122 0.000 1.182 99 A CA 1.850 53.931 52.037 0.074 0.000 0.633 99 A CB -1.134 17.890 19.000 0.039 0.000 0.819 99 A HN 0.452 nan 8.150 nan 0.000 0.448 100 G N -0.633 108.224 108.800 0.095 0.000 2.421 100 G HA2 -0.005 3.962 3.960 0.011 0.000 0.216 100 G HA3 -0.005 3.962 3.960 0.011 0.000 0.216 100 G C 1.804 176.770 174.900 0.109 0.000 1.171 100 G CA 1.591 46.746 45.100 0.091 0.000 0.775 100 G HN 0.853 nan 8.290 nan 0.000 0.543 101 A N 0.099 122.993 122.820 0.123 0.000 1.892 101 A HA -0.153 4.173 4.320 0.011 0.000 0.218 101 A C 2.236 179.901 177.584 0.133 0.000 1.188 101 A CA 1.949 54.074 52.037 0.146 0.000 0.631 101 A CB -0.870 18.234 19.000 0.173 0.000 0.822 101 A HN 0.493 nan 8.150 nan 0.000 0.447 102 Y N 0.507 120.810 120.300 0.006 0.000 2.128 102 Y HA -0.169 4.392 4.550 0.017 0.000 0.284 102 Y C 2.730 178.623 175.900 -0.011 0.000 1.154 102 Y CA 1.596 59.669 58.100 -0.045 0.000 1.149 102 Y CB -0.570 37.856 38.460 -0.056 0.000 0.976 102 Y HN 0.328 nan 8.280 nan 0.000 0.505 103 A N 0.277 123.173 122.820 0.126 0.000 1.908 103 A HA -0.207 4.120 4.320 0.011 0.000 0.218 103 A C 2.281 179.853 177.584 -0.020 0.000 1.181 103 A CA 2.104 54.172 52.037 0.053 0.000 0.627 103 A CB -1.173 17.879 19.000 0.087 0.000 0.818 103 A HN 0.595 nan 8.150 nan 0.000 0.445 104 I N 0.491 121.068 120.570 0.012 0.000 2.315 104 I HA -0.229 3.948 4.170 0.011 0.000 0.248 104 I C 2.880 178.994 176.117 -0.005 0.000 1.117 104 I CA 1.469 62.779 61.300 0.017 0.000 1.404 104 I CB -0.280 37.755 38.000 0.058 0.000 1.071 104 I HN 0.544 nan 8.210 nan 0.000 0.419 105 S N 0.468 116.149 115.700 -0.033 0.000 2.368 105 S HA -0.193 4.284 4.470 0.011 0.000 0.224 105 S C 2.161 176.680 174.600 -0.135 0.000 1.029 105 S CA 1.628 59.811 58.200 -0.029 0.000 0.988 105 S CB -1.079 62.068 63.200 -0.089 0.000 0.838 105 S HN 0.572 nan 8.310 nan 0.000 0.462 106 T N 0.282 114.679 114.554 -0.262 0.000 2.867 106 T HA 0.047 4.404 4.350 0.011 0.000 0.268 106 T C 1.737 176.380 174.700 -0.095 0.000 1.057 106 T CA 1.062 63.037 62.100 -0.209 0.000 1.136 106 T CB -0.691 68.039 68.868 -0.231 0.000 0.874 106 T HN 0.299 nan 8.240 nan 0.000 0.466 107 L N 0.674 121.856 121.223 -0.068 0.000 2.093 107 L HA 0.270 4.616 4.340 0.011 0.000 0.208 107 L C 2.285 179.135 176.870 -0.032 0.000 1.085 107 L CA 1.252 56.071 54.840 -0.036 0.000 0.755 107 L CB -0.610 41.437 42.059 -0.019 0.000 0.904 107 L HN 0.298 nan 8.230 nan 0.000 0.435 108 I N -0.444 120.107 120.570 -0.033 0.000 2.252 108 I HA -0.279 3.898 4.170 0.011 0.000 0.245 108 I C 2.471 178.569 176.117 -0.032 0.000 1.102 108 I CA 1.323 62.604 61.300 -0.031 0.000 1.385 108 I CB -0.304 37.682 38.000 -0.022 0.000 1.064 108 I HN 0.258 nan 8.210 nan 0.000 0.414 109 K N 1.303 121.683 120.400 -0.033 0.000 2.057 109 K HA -0.265 4.061 4.320 0.011 0.000 0.207 109 K C 2.113 178.697 176.600 -0.027 0.000 1.049 109 K CA 1.749 58.019 56.287 -0.029 0.000 0.931 109 K CB -0.429 32.047 32.500 -0.040 0.000 0.714 109 K HN 0.311 nan 8.250 nan 0.000 0.440 110 Q N 0.058 119.840 119.800 -0.030 0.000 2.061 110 Q HA -0.203 4.144 4.340 0.011 0.000 0.204 110 Q C 1.562 177.550 176.000 -0.020 0.000 0.984 110 Q CA 1.715 57.505 55.803 -0.022 0.000 0.846 110 Q CB -0.039 28.686 28.738 -0.021 0.000 0.902 110 Q HN 0.121 nan 8.270 nan 0.000 0.421 111 K N 0.407 120.793 120.400 -0.023 0.000 2.097 111 K HA -0.104 4.223 4.320 0.011 0.000 0.206 111 K C 2.155 178.740 176.600 -0.024 0.000 1.049 111 K CA 0.927 57.200 56.287 -0.023 0.000 0.933 111 K CB -0.341 32.142 32.500 -0.027 0.000 0.717 111 K HN 0.346 nan 8.250 nan 0.000 0.442 112 L N 1.049 122.255 121.223 -0.027 0.000 2.056 112 L HA -0.183 4.164 4.340 0.011 0.000 0.207 112 L C 1.667 178.525 176.870 -0.019 0.000 1.078 112 L CA 1.114 55.939 54.840 -0.026 0.000 0.749 112 L CB -0.412 41.630 42.059 -0.027 0.000 0.901 112 L HN 0.072 nan 8.230 nan 0.000 0.433 113 D N 0.068 120.458 120.400 -0.016 0.000 2.264 113 D HA -0.110 4.537 4.640 0.011 0.000 0.208 113 D C 2.057 178.350 176.300 -0.011 0.000 0.966 113 D CA 1.219 55.212 54.000 -0.012 0.000 0.864 113 D CB -0.185 40.609 40.800 -0.011 0.000 0.933 113 D HN 0.329 nan 8.370 nan 0.000 0.499 114 G N -0.176 108.616 108.800 -0.013 0.000 2.712 114 G HA2 0.011 3.978 3.960 0.011 0.000 0.212 114 G HA3 0.011 3.978 3.960 0.011 0.000 0.212 114 G C 0.652 175.545 174.900 -0.012 0.000 1.142 114 G CA -0.220 44.873 45.100 -0.012 0.000 0.789 114 G HN 0.204 nan 8.290 nan 0.000 0.535 115 L N 0.886 122.100 121.223 -0.014 0.000 2.361 115 L HA 0.363 4.710 4.340 0.011 0.000 0.278 115 L C -0.196 176.667 176.870 -0.011 0.000 1.113 115 L CA -0.263 54.569 54.840 -0.014 0.000 0.849 115 L CB 1.177 43.225 42.059 -0.017 0.000 1.155 115 L HN -0.103 nan 8.230 nan 0.000 0.452 116 K N 3.900 124.294 120.400 -0.010 0.000 2.535 116 K HA 0.398 4.725 4.320 0.011 0.000 0.253 116 K C -1.110 175.485 176.600 -0.008 0.000 0.953 116 K CA -0.442 55.840 56.287 -0.008 0.000 0.863 116 K CB 0.931 33.427 32.500 -0.007 0.000 1.111 116 K HN 0.401 nan 8.250 nan 0.000 0.431 117 N N 2.926 121.621 118.700 -0.008 0.000 2.578 117 N HA -0.013 4.734 4.740 0.011 0.000 0.282 117 N C 0.207 175.714 175.510 -0.006 0.000 1.119 117 N CA -0.111 52.935 53.050 -0.007 0.000 0.948 117 N CB 1.421 39.903 38.487 -0.008 0.000 1.546 117 N HN 0.731 nan 8.380 nan 0.000 0.525 118 E N 3.242 123.439 120.200 -0.005 0.000 2.045 118 E HA -0.226 4.130 4.350 0.011 0.000 0.212 118 E C 1.311 177.909 176.600 -0.004 0.000 1.039 118 E CA 2.476 58.873 56.400 -0.004 0.000 0.860 118 E CB -0.494 29.204 29.700 -0.004 0.000 0.776 118 E HN 0.764 nan 8.360 nan 0.000 0.467 119 G N 1.307 110.104 108.800 -0.005 0.000 2.459 119 G HA2 -0.230 3.736 3.960 0.011 0.000 0.217 119 G HA3 -0.230 3.736 3.960 0.011 0.000 0.217 119 G C 1.739 176.635 174.900 -0.006 0.000 1.183 119 G CA 1.173 46.270 45.100 -0.005 0.000 0.776 119 G HN 0.315 nan 8.290 nan 0.000 0.552 120 L N 0.400 121.619 121.223 -0.007 0.000 2.599 120 L HA 0.150 4.497 4.340 0.011 0.000 0.230 120 L C 2.488 179.353 176.870 -0.008 0.000 1.141 120 L CA 0.308 55.143 54.840 -0.008 0.000 0.877 120 L CB -0.211 41.842 42.059 -0.011 0.000 1.009 120 L HN 0.243 nan 8.230 nan 0.000 0.447 121 K N 1.301 121.696 120.400 -0.007 0.000 2.077 121 K HA -0.276 4.050 4.320 0.011 0.000 0.213 121 K C 1.775 178.372 176.600 -0.006 0.000 1.051 121 K CA 2.092 58.376 56.287 -0.006 0.000 0.929 121 K CB 0.011 32.508 32.500 -0.005 0.000 0.715 121 K HN 0.417 nan 8.250 nan 0.000 0.451 122 E N -0.012 120.185 120.200 -0.005 0.000 2.106 122 E HA -0.162 4.195 4.350 0.011 0.000 0.192 122 E C 1.949 178.546 176.600 -0.005 0.000 0.984 122 E CA 1.172 57.570 56.400 -0.004 0.000 0.806 122 E CB 0.077 29.775 29.700 -0.003 0.000 0.750 122 E HN 0.356 nan 8.360 nan 0.000 0.458 123 K N 0.314 120.710 120.400 -0.007 0.000 2.296 123 K HA 0.004 4.331 4.320 0.011 0.000 0.200 123 K C 2.048 178.640 176.600 -0.013 0.000 1.048 123 K CA 0.548 56.829 56.287 -0.010 0.000 0.966 123 K CB 0.140 32.634 32.500 -0.011 0.000 0.754 123 K HN 0.141 nan 8.250 nan 0.000 0.466 124 I N 1.425 121.987 120.570 -0.013 0.000 2.233 124 I HA -0.223 3.954 4.170 0.011 0.000 0.243 124 I C 1.596 177.706 176.117 -0.012 0.000 1.093 124 I CA 1.113 62.404 61.300 -0.015 0.000 1.380 124 I CB -0.193 37.798 38.000 -0.014 0.000 1.067 124 I HN 0.107 nan 8.210 nan 0.000 0.413 125 D N 1.276 121.672 120.400 -0.008 0.000 2.218 125 D HA -0.123 4.524 4.640 0.011 0.000 0.204 125 D C 2.179 178.477 176.300 -0.002 0.000 0.976 125 D CA 1.346 55.343 54.000 -0.004 0.000 0.853 125 D CB 0.082 40.881 40.800 -0.002 0.000 0.939 125 D HN 0.351 nan 8.370 nan 0.000 0.481 126 A N 1.172 123.990 122.820 -0.004 0.000 1.897 126 A HA 0.040 4.367 4.320 0.011 0.000 0.215 126 A C 2.342 179.924 177.584 -0.003 0.000 1.181 126 A CA 1.710 53.746 52.037 -0.002 0.000 0.620 126 A CB -0.436 18.562 19.000 -0.003 0.000 0.821 126 A HN 0.227 nan 8.150 nan 0.000 0.443 127 A N -0.039 122.774 122.820 -0.012 0.000 1.898 127 A HA -0.108 4.219 4.320 0.011 0.000 0.216 127 A C 2.084 179.662 177.584 -0.011 0.000 1.181 127 A CA 1.701 53.726 52.037 -0.020 0.000 0.620 127 A CB -0.399 18.579 19.000 -0.036 0.000 0.819 127 A HN 0.517 nan 8.150 nan 0.000 0.442 128 K N -0.164 120.231 120.400 -0.008 0.000 2.057 128 K HA -0.170 4.157 4.320 0.011 0.000 0.207 128 K C 2.204 178.810 176.600 0.009 0.000 1.049 128 K CA 1.645 57.931 56.287 -0.002 0.000 0.931 128 K CB -0.136 32.362 32.500 -0.004 0.000 0.714 128 K HN 0.518 nan 8.250 nan 0.000 0.440 129 K N 0.843 121.250 120.400 0.011 0.000 2.002 129 K HA -0.157 4.170 4.320 0.011 0.000 0.209 129 K C 2.119 178.739 176.600 0.033 0.000 1.048 129 K CA 1.714 58.013 56.287 0.019 0.000 0.930 129 K CB -0.199 32.311 32.500 0.016 0.000 0.714 129 K HN 0.163 nan 8.250 nan 0.000 0.438 130 C N 0.596 119.915 119.300 0.032 0.000 2.422 130 C HA -0.062 4.405 4.460 0.011 0.000 0.279 130 C C 3.059 178.099 174.990 0.083 0.000 1.305 130 C CA 1.158 60.206 59.018 0.049 0.000 1.757 130 C CB -0.839 26.918 27.740 0.028 0.000 1.962 130 C HN 0.664 nan 8.230 nan 0.000 0.499 131 S N 0.357 116.095 115.700 0.063 0.000 2.359 131 S HA -0.193 4.284 4.470 0.011 0.000 0.224 131 S C 1.832 176.495 174.600 0.105 0.000 1.035 131 S CA 1.654 59.909 58.200 0.093 0.000 1.018 131 S CB -0.287 62.936 63.200 0.038 0.000 0.876 131 S HN 0.693 nan 8.310 nan 0.000 0.448 132 E N -0.257 119.978 120.200 0.059 0.000 2.110 132 E HA -0.097 4.260 4.350 0.011 0.000 0.193 132 E C 2.154 178.791 176.600 0.062 0.000 0.988 132 E CA 1.533 57.958 56.400 0.041 0.000 0.804 132 E CB -0.303 29.413 29.700 0.028 0.000 0.745 132 E HN 0.535 nan 8.360 nan 0.000 0.458 133 T N 1.154 115.761 114.554 0.088 0.000 2.708 133 T HA -0.178 4.179 4.350 0.011 0.000 0.266 133 T C 1.477 176.271 174.700 0.156 0.000 1.037 133 T CA 1.184 63.345 62.100 0.103 0.000 1.146 133 T CB -0.377 68.550 68.868 0.099 0.000 0.865 133 T HN 0.163 nan 8.240 nan 0.000 0.435 134 F N 2.238 122.204 119.950 0.026 0.000 2.075 134 F HA -0.140 4.389 4.527 0.003 0.000 0.297 134 F C 2.477 178.305 175.800 0.047 0.000 1.113 134 F CA 1.519 59.540 58.000 0.036 0.000 1.218 134 F CB -1.210 37.807 39.000 0.029 0.000 0.984 134 F HN 0.054 nan 8.300 nan 0.000 0.472 135 T N 1.200 115.648 114.554 -0.177 0.000 2.699 135 T HA -0.215 4.142 4.350 0.011 0.000 0.268 135 T C 1.689 176.354 174.700 -0.058 0.000 1.036 135 T CA 1.719 63.652 62.100 -0.278 0.000 1.147 135 T CB -0.401 68.341 68.868 -0.209 0.000 0.862 135 T HN 0.280 nan 8.240 nan 0.000 0.446 136 N N 0.606 119.306 118.700 -0.000 0.000 2.331 136 N HA -0.015 4.732 4.740 0.011 0.000 0.180 136 N C 1.819 177.350 175.510 0.035 0.000 1.019 136 N CA 0.743 53.816 53.050 0.039 0.000 0.881 136 N CB -0.161 38.351 38.487 0.042 0.000 0.972 136 N HN 0.256 nan 8.380 nan 0.000 0.435 137 K N 1.433 121.846 120.400 0.022 0.000 2.025 137 K HA 0.103 4.430 4.320 0.011 0.000 0.207 137 K C 1.979 178.586 176.600 0.012 0.000 1.049 137 K CA 0.643 56.952 56.287 0.037 0.000 0.933 137 K CB -0.369 32.180 32.500 0.082 0.000 0.714 137 K HN 0.066 nan 8.250 nan 0.000 0.438 138 L N 0.546 121.741 121.223 -0.047 0.000 2.012 138 L HA -0.248 4.099 4.340 0.011 0.000 0.210 138 L C 2.369 179.241 176.870 0.004 0.000 1.073 138 L CA 1.633 56.453 54.840 -0.034 0.000 0.748 138 L CB -0.463 41.558 42.059 -0.063 0.000 0.891 138 L HN 0.184 nan 8.230 nan 0.000 0.431 139 K N -0.079 120.339 120.400 0.031 0.000 2.057 139 K HA -0.240 4.086 4.320 0.011 0.000 0.207 139 K C 2.061 178.716 176.600 0.091 0.000 1.049 139 K CA 1.579 57.876 56.287 0.017 0.000 0.931 139 K CB -0.158 32.359 32.500 0.029 0.000 0.714 139 K HN 0.329 nan 8.250 nan 0.000 0.440 140 E N 1.108 121.356 120.200 0.080 0.000 2.118 140 E HA -0.181 4.176 4.350 0.011 0.000 0.195 140 E C 0.762 177.404 176.600 0.070 0.000 0.992 140 E CA 1.111 57.572 56.400 0.103 0.000 0.804 140 E CB 0.283 30.019 29.700 0.059 0.000 0.741 140 E HN -0.029 nan 8.360 nan 0.000 0.458 141 K N 0.734 121.144 120.400 0.017 0.000 2.627 141 K HA 0.002 4.329 4.320 0.011 0.000 0.212 141 K C 1.041 177.579 176.600 -0.104 0.000 1.041 141 K CA 0.445 56.696 56.287 -0.059 0.000 1.205 141 K CB -0.338 32.147 32.500 -0.026 0.000 0.936 141 K HN 0.489 nan 8.250 nan 0.000 0.489 142 H N -1.408 117.637 119.070 -0.041 0.000 2.426 142 H HA -0.088 4.474 4.556 0.010 0.000 0.298 142 H C 1.288 176.592 175.328 -0.041 0.000 1.107 142 H CA 1.975 57.989 56.048 -0.057 0.000 1.298 142 H CB -0.442 29.281 29.762 -0.066 0.000 1.377 142 H HN -0.067 nan 8.280 nan 0.000 0.519 143 T N 0.191 114.337 114.554 -0.680 0.000 2.915 143 T HA -0.102 4.254 4.350 0.011 0.000 0.269 143 T C 0.984 175.592 174.700 -0.153 0.000 1.071 143 T CA 1.411 63.296 62.100 -0.358 0.000 1.132 143 T CB -0.103 68.531 68.868 -0.389 0.000 0.878 143 T HN 0.537 nan 8.240 nan 0.000 0.479 144 D N 0.514 120.832 120.400 -0.137 0.000 2.324 144 D HA 0.178 4.825 4.640 0.011 0.000 0.212 144 D C 1.855 178.129 176.300 -0.043 0.000 0.984 144 D CA 0.491 54.447 54.000 -0.073 0.000 0.885 144 D CB 0.123 40.885 40.800 -0.063 0.000 0.996 144 D HN 0.340 nan 8.370 nan 0.000 0.505 145 L N -0.017 121.184 121.223 -0.038 0.000 2.556 145 L HA 0.299 4.646 4.340 0.011 0.000 0.226 145 L C 1.567 178.429 176.870 -0.013 0.000 1.089 145 L CA 0.130 54.960 54.840 -0.016 0.000 0.864 145 L CB 0.284 42.337 42.059 -0.010 0.000 1.067 145 L HN -0.100 nan 8.230 nan 0.000 0.477 146 G N 2.207 111.004 108.800 -0.005 0.000 3.541 146 G HA2 0.318 4.285 3.960 0.011 0.000 0.253 146 G HA3 0.318 4.285 3.960 0.011 0.000 0.253 146 G C -0.005 174.902 174.900 0.011 0.000 1.017 146 G CA -0.056 45.048 45.100 0.006 0.000 1.832 146 G HN 0.381 nan 8.290 nan 0.000 0.649 147 K N -1.531 118.873 120.400 0.006 0.000 2.658 147 K HA 0.308 4.635 4.320 0.011 0.000 0.293 147 K C 0.428 177.043 176.600 0.025 0.000 1.026 147 K CA -0.739 55.556 56.287 0.014 0.000 0.871 147 K CB 0.781 33.288 32.500 0.013 0.000 1.524 147 K HN 0.052 nan 8.250 nan 0.000 0.400 148 E N 0.455 120.680 120.200 0.042 0.000 2.072 148 E HA -0.027 4.330 4.350 0.011 0.000 0.190 148 E C 1.004 177.671 176.600 0.112 0.000 0.982 148 E CA 1.350 57.795 56.400 0.074 0.000 0.803 148 E CB -0.354 29.395 29.700 0.081 0.000 0.755 148 E HN 0.682 nan 8.360 nan 0.000 0.453 149 G N 1.639 110.490 108.800 0.084 0.000 3.581 149 G HA2 0.302 4.269 3.960 0.011 0.000 0.255 149 G HA3 0.302 4.269 3.960 0.011 0.000 0.255 149 G C -0.343 174.524 174.900 -0.054 0.000 1.121 149 G CA -0.531 44.570 45.100 0.002 0.000 1.739 149 G HN 0.102 nan 8.290 nan 0.000 0.646 150 V N 2.025 121.927 119.914 -0.021 0.000 2.508 150 V HA 0.182 4.309 4.120 0.011 0.000 0.281 150 V C 1.284 177.349 176.094 -0.048 0.000 1.041 150 V CA -0.311 61.974 62.300 -0.025 0.000 1.016 150 V CB 0.626 32.450 31.823 0.001 0.000 0.984 150 V HN 0.635 nan 8.190 nan 0.000 0.478 151 T N 1.194 115.718 114.554 -0.051 0.000 2.856 151 T HA 0.073 4.429 4.350 0.011 0.000 0.306 151 T C 0.828 175.511 174.700 -0.029 0.000 1.062 151 T CA -0.528 61.540 62.100 -0.054 0.000 1.083 151 T CB 0.695 69.535 68.868 -0.046 0.000 0.984 151 T HN 0.630 nan 8.240 nan 0.000 0.542 152 D N 1.447 121.831 120.400 -0.026 0.000 2.144 152 D HA -0.058 4.589 4.640 0.011 0.000 0.199 152 D C 2.373 178.671 176.300 -0.004 0.000 0.984 152 D CA 1.604 55.599 54.000 -0.009 0.000 0.834 152 D CB -0.807 39.988 40.800 -0.007 0.000 0.955 152 D HN 0.758 nan 8.370 nan 0.000 0.465 153 A N 1.291 124.105 122.820 -0.010 0.000 1.883 153 A HA -0.209 4.117 4.320 0.011 0.000 0.217 153 A C 1.867 179.449 177.584 -0.002 0.000 1.186 153 A CA 1.868 53.901 52.037 -0.007 0.000 0.624 153 A CB -0.445 18.548 19.000 -0.012 0.000 0.822 153 A HN 0.022 nan 8.150 nan 0.000 0.444 154 D N -0.238 120.158 120.400 -0.005 0.000 2.144 154 D HA 0.035 4.681 4.640 0.011 0.000 0.200 154 D C 2.259 178.567 176.300 0.014 0.000 0.978 154 D CA 1.380 55.380 54.000 -0.000 0.000 0.833 154 D CB -0.444 40.350 40.800 -0.010 0.000 0.961 154 D HN 0.401 nan 8.370 nan 0.000 0.470 155 A N 1.184 124.013 122.820 0.015 0.000 1.883 155 A HA -0.245 4.082 4.320 0.011 0.000 0.217 155 A C 2.031 179.639 177.584 0.041 0.000 1.186 155 A CA 1.638 53.694 52.037 0.032 0.000 0.624 155 A CB -0.447 18.570 19.000 0.029 0.000 0.822 155 A HN 0.158 nan 8.150 nan 0.000 0.444 156 K N -0.299 120.117 120.400 0.027 0.000 2.097 156 K HA -0.144 4.183 4.320 0.011 0.000 0.206 156 K C 1.739 178.357 176.600 0.030 0.000 1.049 156 K CA 1.483 57.785 56.287 0.024 0.000 0.933 156 K CB -0.176 32.330 32.500 0.010 0.000 0.717 156 K HN 0.604 nan 8.250 nan 0.000 0.442 157 E N -0.053 120.165 120.200 0.030 0.000 2.418 157 E HA -0.102 4.255 4.350 0.011 0.000 0.197 157 E C 1.576 178.215 176.600 0.065 0.000 1.026 157 E CA 0.615 57.036 56.400 0.036 0.000 0.862 157 E CB 0.179 29.893 29.700 0.024 0.000 0.799 157 E HN 0.326 nan 8.360 nan 0.000 0.518 158 A N 0.994 123.864 122.820 0.084 0.000 1.993 158 A HA 0.099 4.426 4.320 0.011 0.000 0.207 158 A C 1.929 179.649 177.584 0.228 0.000 1.224 158 A CA 0.217 52.339 52.037 0.141 0.000 0.749 158 A CB 0.107 19.171 19.000 0.107 0.000 0.884 158 A HN 0.277 nan 8.150 nan 0.000 0.467 159 I N -3.816 116.852 120.570 0.164 0.000 4.442 159 I HA 0.448 4.625 4.170 0.011 0.000 0.331 159 I C -0.250 175.905 176.117 0.064 0.000 1.364 159 I CA -0.311 61.093 61.300 0.174 0.000 1.207 159 I CB 0.785 38.906 38.000 0.203 0.000 1.298 159 I HN 0.029 nan 8.210 nan 0.000 0.463 160 L N 3.728 124.971 121.223 0.033 0.000 2.314 160 L HA 0.361 4.708 4.340 0.011 0.000 0.275 160 L C 1.517 178.361 176.870 -0.044 0.000 1.068 160 L CA -0.142 54.690 54.840 -0.014 0.000 0.894 160 L CB 0.729 42.785 42.059 -0.006 0.000 1.275 160 L HN 0.274 nan 8.230 nan 0.000 0.432 161 K N 0.410 120.751 120.400 -0.098 0.000 2.442 161 K HA -0.101 4.226 4.320 0.011 0.000 0.199 161 K C 0.716 177.252 176.600 -0.106 0.000 1.044 161 K CA 1.554 57.766 56.287 -0.125 0.000 0.941 161 K CB -0.395 31.964 32.500 -0.234 0.000 0.759 161 K HN 0.641 nan 8.250 nan 0.000 0.472 162 T N -2.455 112.043 114.554 -0.093 0.000 3.092 162 T HA 0.079 4.436 4.350 0.011 0.000 0.258 162 T C 0.283 174.955 174.700 -0.046 0.000 1.031 162 T CA -0.738 61.318 62.100 -0.073 0.000 0.925 162 T CB -0.284 68.537 68.868 -0.078 0.000 1.036 162 T HN 0.217 nan 8.240 nan 0.000 0.544 163 N N 0.544 119.223 118.700 -0.036 0.000 2.508 163 N HA 0.195 4.942 4.740 0.011 0.000 0.264 163 N C 1.647 177.147 175.510 -0.017 0.000 1.216 163 N CA 0.301 53.339 53.050 -0.021 0.000 0.943 163 N CB 1.129 39.609 38.487 -0.011 0.000 1.113 163 N HN 0.270 nan 8.380 nan 0.000 0.447 164 G N 1.069 109.861 108.800 -0.013 0.000 2.469 164 G HA2 -0.199 3.768 3.960 0.011 0.000 0.219 164 G HA3 -0.199 3.768 3.960 0.011 0.000 0.219 164 G C 0.423 175.319 174.900 -0.007 0.000 1.150 164 G CA 1.301 46.395 45.100 -0.011 0.000 0.763 164 G HN 0.714 nan 8.290 nan 0.000 0.561 165 T N -2.257 112.295 114.554 -0.004 0.000 2.841 165 T HA 0.669 5.026 4.350 0.011 0.000 0.283 165 T C -0.429 174.275 174.700 0.007 0.000 1.000 165 T CA -0.954 61.147 62.100 0.001 0.000 0.977 165 T CB 2.164 71.033 68.868 0.002 0.000 0.979 165 T HN 0.160 nan 8.240 nan 0.000 0.446 166 K N 1.321 121.729 120.400 0.012 0.000 3.123 166 K HA 0.193 4.520 4.320 0.011 0.000 0.209 166 K C 1.065 177.686 176.600 0.036 0.000 1.132 166 K CA -0.470 55.831 56.287 0.024 0.000 0.992 166 K CB 0.288 32.798 32.500 0.018 0.000 0.773 166 K HN 0.796 nan 8.250 nan 0.000 0.458 167 T N -1.808 112.763 114.554 0.029 0.000 3.148 167 T HA 0.061 4.418 4.350 0.011 0.000 0.253 167 T C 0.984 175.706 174.700 0.038 0.000 1.134 167 T CA 0.294 62.412 62.100 0.030 0.000 1.051 167 T CB -0.173 68.705 68.868 0.017 0.000 0.959 167 T HN 0.150 nan 8.240 nan 0.000 0.525 168 K N 0.321 120.751 120.400 0.050 0.000 2.537 168 K HA 0.494 4.820 4.320 0.011 0.000 0.206 168 K C 1.158 177.816 176.600 0.097 0.000 1.041 168 K CA 0.059 56.379 56.287 0.054 0.000 1.090 168 K CB 0.893 33.414 32.500 0.035 0.000 0.833 168 K HN 0.383 nan 8.250 nan 0.000 0.493 169 G N 0.608 109.493 108.800 0.141 0.000 2.705 169 G HA2 -0.244 3.723 3.960 0.011 0.000 0.193 169 G HA3 -0.244 3.723 3.960 0.011 0.000 0.193 169 G C 1.087 176.176 174.900 0.314 0.000 1.015 169 G CA -0.019 45.244 45.100 0.271 0.000 0.743 169 G HN 0.242 nan 8.290 nan 0.000 0.476 170 A N 0.658 123.585 122.820 0.179 0.000 1.972 170 A HA 0.154 4.481 4.320 0.011 0.000 0.219 170 A C 1.913 179.514 177.584 0.029 0.000 1.169 170 A CA 2.551 54.638 52.037 0.084 0.000 0.635 170 A CB -0.345 18.682 19.000 0.045 0.000 0.810 170 A HN 0.661 nan 8.150 nan 0.000 0.446 171 E N 0.352 120.584 120.200 0.054 0.000 2.031 171 E HA -0.193 4.164 4.350 0.011 0.000 0.193 171 E C 1.768 178.388 176.600 0.034 0.000 0.994 171 E CA 1.860 58.280 56.400 0.033 0.000 0.800 171 E CB -0.281 29.445 29.700 0.043 0.000 0.752 171 E HN 0.592 nan 8.360 nan 0.000 0.447 172 E N -0.153 120.100 120.200 0.088 0.000 2.204 172 E HA -0.122 4.235 4.350 0.011 0.000 0.195 172 E C 1.814 178.391 176.600 -0.039 0.000 0.990 172 E CA 0.811 57.272 56.400 0.102 0.000 0.821 172 E CB -0.266 29.584 29.700 0.249 0.000 0.750 172 E HN 0.255 nan 8.360 nan 0.000 0.477 173 L N 0.107 121.200 121.223 -0.215 0.000 2.056 173 L HA 0.043 4.390 4.340 0.011 0.000 0.207 173 L C 2.067 178.853 176.870 -0.139 0.000 1.078 173 L CA 2.177 56.689 54.840 -0.546 0.000 0.749 173 L CB -1.010 40.667 42.059 -0.635 0.000 0.901 173 L HN 0.158 nan 8.230 nan 0.000 0.433 174 G N -0.530 108.218 108.800 -0.085 0.000 2.440 174 G HA2 -0.289 3.678 3.960 0.011 0.000 0.218 174 G HA3 -0.289 3.678 3.960 0.011 0.000 0.218 174 G C 1.690 176.609 174.900 0.032 0.000 1.154 174 G CA 0.943 46.021 45.100 -0.037 0.000 0.767 174 G HN 0.431 nan 8.290 nan 0.000 0.552 175 K N -0.496 119.913 120.400 0.015 0.000 2.097 175 K HA 0.049 4.376 4.320 0.011 0.000 0.205 175 K C 2.352 178.968 176.600 0.027 0.000 1.050 175 K CA 0.715 57.017 56.287 0.026 0.000 0.938 175 K CB -0.250 32.264 32.500 0.023 0.000 0.718 175 K HN 0.268 nan 8.250 nan 0.000 0.442 176 L N 0.694 121.919 121.223 0.003 0.000 2.012 176 L HA -0.139 4.208 4.340 0.011 0.000 0.210 176 L C 1.886 178.727 176.870 -0.047 0.000 1.073 176 L CA 1.656 56.474 54.840 -0.037 0.000 0.748 176 L CB -0.621 41.372 42.059 -0.110 0.000 0.891 176 L HN 0.008 nan 8.230 nan 0.000 0.431 177 F N 0.612 120.495 119.950 -0.113 0.000 2.069 177 F HA -0.263 4.267 4.527 0.006 0.000 0.298 177 F C 2.687 178.454 175.800 -0.056 0.000 1.113 177 F CA 2.212 60.161 58.000 -0.085 0.000 1.214 177 F CB -0.504 38.443 39.000 -0.089 0.000 0.978 177 F HN 0.294 nan 8.300 nan 0.000 0.474 178 E N -0.269 120.016 120.200 0.141 0.000 2.070 178 E HA -0.221 4.136 4.350 0.011 0.000 0.197 178 E C 2.285 178.897 176.600 0.020 0.000 1.004 178 E CA 1.772 58.213 56.400 0.069 0.000 0.805 178 E CB -0.140 29.590 29.700 0.050 0.000 0.744 178 E HN 0.308 nan 8.360 nan 0.000 0.451 179 S N -0.110 115.591 115.700 0.002 0.000 2.359 179 S HA -0.157 4.320 4.470 0.011 0.000 0.224 179 S C 2.060 176.637 174.600 -0.039 0.000 1.035 179 S CA 1.316 59.506 58.200 -0.017 0.000 1.018 179 S CB -0.243 62.945 63.200 -0.019 0.000 0.876 179 S HN 0.161 nan 8.310 nan 0.000 0.448 180 V N 1.937 121.804 119.914 -0.079 0.000 2.427 180 V HA -0.161 3.966 4.120 0.011 0.000 0.248 180 V C 2.311 178.357 176.094 -0.079 0.000 1.051 180 V CA 1.596 63.831 62.300 -0.108 0.000 1.048 180 V CB -0.714 30.985 31.823 -0.207 0.000 0.666 180 V HN 0.480 nan 8.190 nan 0.000 0.456 181 E N -0.129 120.038 120.200 -0.055 0.000 2.153 181 E HA -0.171 4.186 4.350 0.011 0.000 0.194 181 E C 2.242 178.835 176.600 -0.011 0.000 0.988 181 E CA 1.352 57.742 56.400 -0.017 0.000 0.811 181 E CB -0.161 29.556 29.700 0.030 0.000 0.746 181 E HN 0.458 nan 8.360 nan 0.000 0.466 182 V N 1.266 121.173 119.914 -0.010 0.000 2.307 182 V HA -0.228 3.899 4.120 0.011 0.000 0.245 182 V C 2.243 178.329 176.094 -0.014 0.000 1.045 182 V CA 1.372 63.667 62.300 -0.008 0.000 1.024 182 V CB -0.330 31.489 31.823 -0.005 0.000 0.651 182 V HN 0.254 nan 8.190 nan 0.000 0.449 183 L N -0.044 121.166 121.223 -0.022 0.000 2.131 183 L HA -0.099 4.248 4.340 0.011 0.000 0.210 183 L C 2.513 179.369 176.870 -0.024 0.000 1.092 183 L CA 2.310 57.135 54.840 -0.024 0.000 0.759 183 L CB -0.757 41.283 42.059 -0.032 0.000 0.903 183 L HN 0.300 nan 8.230 nan 0.000 0.435 184 S N -1.138 114.546 115.700 -0.028 0.000 2.368 184 S HA -0.152 4.325 4.470 0.011 0.000 0.224 184 S C 2.142 176.734 174.600 -0.014 0.000 1.029 184 S CA 0.852 59.038 58.200 -0.024 0.000 0.988 184 S CB -0.251 62.932 63.200 -0.028 0.000 0.838 184 S HN 0.396 nan 8.310 nan 0.000 0.462 185 K N 1.329 121.723 120.400 -0.010 0.000 1.991 185 K HA -0.015 4.311 4.320 0.011 0.000 0.212 185 K C 2.353 178.949 176.600 -0.006 0.000 1.049 185 K CA 1.423 57.706 56.287 -0.006 0.000 0.932 185 K CB -1.075 31.423 32.500 -0.003 0.000 0.717 185 K HN 0.402 nan 8.250 nan 0.000 0.441 186 A N 1.188 124.004 122.820 -0.008 0.000 1.859 186 A HA -0.189 4.138 4.320 0.011 0.000 0.217 186 A C 2.406 179.985 177.584 -0.008 0.000 1.198 186 A CA 2.776 54.809 52.037 -0.007 0.000 0.629 186 A CB -0.945 18.051 19.000 -0.008 0.000 0.830 186 A HN 0.392 nan 8.150 nan 0.000 0.446 187 A N -0.604 122.209 122.820 -0.011 0.000 1.940 187 A HA -0.206 4.121 4.320 0.011 0.000 0.219 187 A C 2.077 179.656 177.584 -0.009 0.000 1.176 187 A CA 2.548 54.579 52.037 -0.011 0.000 0.631 187 A CB -0.431 18.561 19.000 -0.014 0.000 0.814 187 A HN 0.461 nan 8.150 nan 0.000 0.446 188 K N 0.323 120.717 120.400 -0.009 0.000 2.097 188 K HA -0.117 4.210 4.320 0.011 0.000 0.206 188 K C 1.777 178.374 176.600 -0.005 0.000 1.049 188 K CA 1.945 58.228 56.287 -0.007 0.000 0.933 188 K CB -0.264 32.233 32.500 -0.006 0.000 0.717 188 K HN 0.678 nan 8.250 nan 0.000 0.442 189 E N -0.468 119.729 120.200 -0.005 0.000 2.112 189 E HA -0.077 4.280 4.350 0.011 0.000 0.190 189 E C 1.995 178.593 176.600 -0.004 0.000 0.979 189 E CA 1.045 57.443 56.400 -0.003 0.000 0.814 189 E CB -0.109 29.590 29.700 -0.003 0.000 0.762 189 E HN 0.294 nan 8.360 nan 0.000 0.460 190 M N 0.539 120.137 119.600 -0.004 0.000 2.202 190 M HA -0.153 4.334 4.480 0.011 0.000 0.262 190 M C 2.409 178.707 176.300 -0.004 0.000 1.063 190 M CA 0.965 56.262 55.300 -0.004 0.000 1.097 190 M CB -0.291 32.306 32.600 -0.005 0.000 1.382 190 M HN 0.151 nan 8.290 nan 0.000 0.413 191 L N 0.799 122.019 121.223 -0.004 0.000 2.027 191 L HA -0.015 4.332 4.340 0.011 0.000 0.206 191 L C 2.577 179.445 176.870 -0.003 0.000 1.074 191 L CA 2.064 56.901 54.840 -0.004 0.000 0.745 191 L CB -0.928 41.128 42.059 -0.004 0.000 0.898 191 L HN 0.163 nan 8.230 nan 0.000 0.433 192 A N -0.167 122.651 122.820 -0.003 0.000 1.877 192 A HA -0.228 4.099 4.320 0.011 0.000 0.216 192 A C 2.096 179.679 177.584 -0.002 0.000 1.186 192 A CA 1.873 53.908 52.037 -0.002 0.000 0.620 192 A CB -0.890 18.109 19.000 -0.002 0.000 0.822 192 A HN 0.631 nan 8.150 nan 0.000 0.443 193 N N 0.490 119.189 118.700 -0.002 0.000 2.094 193 N HA -0.127 4.620 4.740 0.011 0.000 0.191 193 N C 1.951 177.460 175.510 -0.002 0.000 1.023 193 N CA 1.750 54.799 53.050 -0.002 0.000 0.857 193 N CB -0.531 37.954 38.487 -0.002 0.000 1.013 193 N HN 0.459 nan 8.380 nan 0.000 0.426 194 S N 0.353 116.051 115.700 -0.002 0.000 2.402 194 S HA -0.023 4.454 4.470 0.011 0.000 0.229 194 S C 2.149 176.748 174.600 -0.002 0.000 1.021 194 S CA 0.565 58.763 58.200 -0.002 0.000 0.974 194 S CB -0.048 63.150 63.200 -0.003 0.000 0.800 194 S HN 0.113 nan 8.310 nan 0.000 0.484 195 V N 1.493 121.406 119.914 -0.002 0.000 2.951 195 V HA 0.024 4.151 4.120 0.011 0.000 0.255 195 V C 1.776 177.869 176.094 -0.001 0.000 1.088 195 V CA 1.158 63.457 62.300 -0.002 0.000 1.109 195 V CB -0.419 31.403 31.823 -0.002 0.000 0.724 195 V HN 0.399 nan 8.190 nan 0.000 0.471 196 K N -0.022 120.377 120.400 -0.001 0.000 2.487 196 K HA 0.019 4.346 4.320 0.011 0.000 0.192 196 K C 1.602 178.202 176.600 -0.001 0.000 1.027 196 K CA 0.326 56.612 56.287 -0.001 0.000 1.054 196 K CB 0.073 32.572 32.500 -0.001 0.000 0.824 196 K HN 0.508 nan 8.250 nan 0.000 0.510 197 E N 0.606 120.805 120.200 -0.001 0.000 2.482 197 E HA -0.019 4.338 4.350 0.011 0.000 0.196 197 E C 1.136 177.736 176.600 -0.001 0.000 1.047 197 E CA 0.317 56.717 56.400 -0.001 0.000 0.869 197 E CB 0.172 29.871 29.700 -0.001 0.000 0.836 197 E HN 0.271 nan 8.360 nan 0.000 0.520 198 L N 0.195 121.418 121.223 -0.001 0.000 2.591 198 L HA 0.040 4.387 4.340 0.011 0.000 0.228 198 L C 1.352 178.221 176.870 -0.001 0.000 1.133 198 L CA 0.779 55.618 54.840 -0.001 0.000 0.880 198 L CB 0.171 42.229 42.059 -0.001 0.000 1.033 198 L HN 0.129 nan 8.230 nan 0.000 0.450 199 T N -5.559 108.995 114.554 -0.001 0.000 3.541 199 T HA 0.324 4.680 4.350 0.011 0.000 0.309 199 T C 0.104 174.803 174.700 -0.001 0.000 0.973 199 T CA -0.344 61.755 62.100 -0.001 0.000 0.993 199 T CB 0.328 69.196 68.868 -0.001 0.000 1.206 199 T HN -0.034 nan 8.240 nan 0.000 0.489 200 S N 1.625 117.324 115.700 -0.001 0.000 2.556 200 S HA 0.744 5.220 4.470 0.011 0.000 0.271 200 S C -2.638 171.961 174.600 -0.001 0.000 1.135 200 S CA -0.934 57.265 58.200 -0.001 0.000 0.858 200 S CB 1.507 64.707 63.200 -0.001 0.000 1.114 200 S HN 0.216 nan 8.310 nan 0.000 0.468 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 201 P CB 0.000 31.700 31.700 -0.001 0.000 0.726