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 1t6n_1_B DATA FIRST_RESID 45 DATA SEQUENCE SGFRDFLLKP ELLRAIVDCG FEHPSEVQHE CIPQAILGMD VLCQAKSGMG DATA SEQUENCE KTAVFVLATL QQLEPVTGQV SVLVMCHTRE LAFQISKEYE RFSKYMPNVK DATA SEQUENCE VAVFFGGLSI KKDEEVLKKN CPHIVVGTPG RILALARNKS LNLKHIKHFI DATA SEQUENCE LDECDKMLEQ LDMRRDVQEI FRMTPHEKQV MMFSATLSKE IRPVCRKFMQ DATA SEQUENCE DPMEIFV 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 45 S HA 0.000 nan 4.470 nan 0.000 0.327 45 S C 0.000 174.537 174.600 -0.105 0.000 1.055 45 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 45 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 46 G N 1.015 109.709 108.800 -0.177 0.000 3.979 46 G HA2 0.188 4.147 3.960 -0.001 0.000 0.113 46 G HA3 0.188 4.147 3.960 -0.001 0.000 0.113 46 G C 0.136 174.686 174.900 -0.583 0.000 1.904 46 G CA 0.324 45.236 45.100 -0.314 0.000 0.982 46 G HN 0.415 nan 8.290 nan 0.000 0.300 47 F N 1.874 121.733 119.950 -0.151 0.000 2.731 47 F HA 0.392 4.918 4.527 -0.001 0.000 0.298 47 F C 2.495 178.236 175.800 -0.097 0.000 1.106 47 F CA 0.154 58.097 58.000 -0.094 0.000 1.329 47 F CB 0.353 39.443 39.000 0.149 0.000 1.100 47 F HN 0.007 nan 8.300 nan 0.000 0.592 48 R N 0.669 121.190 120.500 0.036 0.000 2.241 48 R HA -0.135 4.205 4.340 -0.001 0.000 0.224 48 R C 0.915 177.196 176.300 -0.032 0.000 1.101 48 R CA 1.475 57.589 56.100 0.023 0.000 0.995 48 R CB -0.485 29.820 30.300 0.008 0.000 0.870 48 R HN 0.343 nan 8.270 nan 0.000 0.463 49 D N -1.064 119.238 120.400 -0.165 0.000 2.340 49 D HA -0.065 4.575 4.640 -0.001 0.000 0.217 49 D C 0.809 177.055 176.300 -0.090 0.000 1.081 49 D CA 0.049 53.960 54.000 -0.149 0.000 0.842 49 D CB -0.408 40.272 40.800 -0.200 0.000 0.934 49 D HN 0.202 nan 8.370 nan 0.000 0.511 50 F N -0.044 119.925 119.950 0.031 0.000 2.797 50 F HA 0.184 4.711 4.527 -0.001 0.000 0.302 50 F C 0.703 176.511 175.800 0.014 0.000 1.130 50 F CA -0.594 57.418 58.000 0.020 0.000 1.387 50 F CB 0.267 39.299 39.000 0.054 0.000 1.107 50 F HN -0.150 nan 8.300 nan 0.000 0.577 51 L N 1.270 122.601 121.223 0.180 0.000 3.601 51 L HA -0.247 4.092 4.340 -0.001 0.000 0.469 51 L C -0.942 175.987 176.870 0.098 0.000 1.294 51 L CA 0.296 55.202 54.840 0.109 0.000 0.829 51 L CB -1.126 40.986 42.059 0.088 0.000 1.628 51 L HN 0.027 nan 8.230 nan 0.000 0.868 52 L N 0.899 122.186 121.223 0.106 0.000 2.344 52 L HA 0.479 4.818 4.340 -0.001 0.000 0.272 52 L C 0.783 177.682 176.870 0.048 0.000 1.035 52 L CA -0.973 53.908 54.840 0.068 0.000 0.807 52 L CB 1.256 43.358 42.059 0.071 0.000 1.237 52 L HN 0.322 nan 8.230 nan 0.000 0.442 53 K N 0.811 121.230 120.400 0.031 0.000 2.380 53 K HA 0.166 4.485 4.320 -0.001 0.000 0.267 53 K C -2.207 174.413 176.600 0.033 0.000 0.990 53 K CA -1.163 55.141 56.287 0.028 0.000 0.946 53 K CB 0.144 32.657 32.500 0.021 0.000 0.937 53 K HN 0.160 nan 8.250 nan 0.000 0.491 54 P HA -0.251 nan 4.420 nan 0.000 0.216 54 P C 0.821 178.144 177.300 0.040 0.000 1.167 54 P CA 1.467 64.581 63.100 0.024 0.000 0.914 54 P CB 0.085 31.790 31.700 0.008 0.000 0.793 55 E N -1.063 119.167 120.200 0.050 0.000 2.160 55 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 55 E C 1.934 178.631 176.600 0.161 0.000 0.991 55 E CA 0.928 57.394 56.400 0.110 0.000 0.810 55 E CB -0.922 28.840 29.700 0.105 0.000 0.742 55 E HN 0.213 nan 8.360 nan 0.000 0.466 56 L N 0.463 121.736 121.223 0.084 0.000 2.068 56 L HA -0.041 4.299 4.340 -0.001 0.000 0.204 56 L C 2.229 179.118 176.870 0.032 0.000 1.076 56 L CA 1.021 55.888 54.840 0.044 0.000 0.753 56 L CB -0.655 41.399 42.059 -0.008 0.000 0.910 56 L HN 0.090 nan 8.230 nan 0.000 0.439 57 L N -0.196 121.053 121.223 0.044 0.000 2.083 57 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 57 L C 2.638 179.556 176.870 0.080 0.000 1.083 57 L CA 1.687 56.557 54.840 0.050 0.000 0.752 57 L CB -0.649 41.450 42.059 0.066 0.000 0.899 57 L HN 0.242 nan 8.230 nan 0.000 0.433 58 R N -0.637 119.934 120.500 0.119 0.000 2.081 58 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 58 R C 2.262 178.752 176.300 0.316 0.000 1.131 58 R CA 1.343 57.545 56.100 0.171 0.000 0.960 58 R CB -0.654 29.698 30.300 0.086 0.000 0.856 58 R HN 0.535 nan 8.270 nan 0.000 0.436 59 A N 1.392 124.411 122.820 0.332 0.000 1.902 59 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 59 A C 2.058 179.717 177.584 0.125 0.000 1.181 59 A CA 1.134 53.261 52.037 0.149 0.000 0.623 59 A CB -0.358 18.643 19.000 0.001 0.000 0.818 59 A HN 0.087 nan 8.150 nan 0.000 0.443 60 I N 0.055 120.657 120.570 0.053 0.000 2.127 60 I HA -0.196 3.973 4.170 -0.001 0.000 0.241 60 I C 2.528 178.694 176.117 0.081 0.000 1.075 60 I CA 1.372 62.620 61.300 -0.087 0.000 1.334 60 I CB -1.586 36.211 38.000 -0.338 0.000 1.040 60 I HN 0.151 nan 8.210 nan 0.000 0.405 61 V N 1.154 121.129 119.914 0.101 0.000 2.343 61 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 61 V C 2.049 178.231 176.094 0.148 0.000 1.051 61 V CA 1.865 64.245 62.300 0.132 0.000 1.036 61 V CB -0.754 31.133 31.823 0.105 0.000 0.654 61 V HN 0.306 nan 8.190 nan 0.000 0.451 62 D N -0.911 119.588 120.400 0.165 0.000 2.264 62 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 62 D C 1.838 178.220 176.300 0.137 0.000 0.966 62 D CA 0.960 55.056 54.000 0.160 0.000 0.864 62 D CB -0.284 40.662 40.800 0.244 0.000 0.933 62 D HN 0.437 nan 8.370 nan 0.000 0.499 63 C N -0.504 118.902 119.300 0.177 0.000 2.626 63 C HA 0.374 4.833 4.460 -0.001 0.000 0.266 63 C C 1.730 176.911 174.990 0.319 0.000 1.317 63 C CA 0.477 59.630 59.018 0.224 0.000 1.716 63 C CB -0.856 27.011 27.740 0.213 0.000 1.819 63 C HN 0.541 nan 8.230 nan 0.000 0.578 64 G N 0.209 109.159 108.800 0.250 0.000 2.132 64 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.228 64 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.228 64 G C -0.258 174.661 174.900 0.030 0.000 1.000 64 G CA -0.488 44.673 45.100 0.102 0.000 0.693 64 G HN 0.387 nan 8.290 nan 0.000 0.515 65 F N 0.858 120.821 119.950 0.023 0.000 2.391 65 F HA 0.579 5.105 4.527 -0.001 0.000 0.359 65 F C 1.090 176.966 175.800 0.127 0.000 1.122 65 F CA -0.928 57.099 58.000 0.044 0.000 1.120 65 F CB 1.444 40.365 39.000 -0.130 0.000 1.142 65 F HN 0.016 nan 8.300 nan 0.000 0.483 66 E N 1.564 121.852 120.200 0.147 0.000 2.676 66 E HA 0.075 4.425 4.350 -0.001 0.000 0.225 66 E C -0.331 176.130 176.600 -0.232 0.000 0.944 66 E CA 0.152 56.527 56.400 -0.042 0.000 1.156 66 E CB 0.426 29.940 29.700 -0.310 0.000 1.117 66 E HN 0.514 nan 8.360 nan 0.000 0.523 67 H N 0.974 120.205 119.070 0.268 0.000 2.541 67 H HA 0.345 4.901 4.556 -0.001 0.000 0.246 67 H C -2.379 173.015 175.328 0.110 0.000 1.341 67 H CA -2.101 54.011 56.048 0.108 0.000 1.469 67 H CB 0.637 30.436 29.762 0.063 0.000 1.472 67 H HN -0.103 nan 8.280 nan 0.000 0.503 68 P HA -0.013 nan 4.420 nan 0.000 0.268 68 P C 0.496 177.829 177.300 0.054 0.000 1.204 68 P CA -0.007 63.007 63.100 -0.144 0.000 0.768 68 P CB 0.890 32.276 31.700 -0.523 0.000 0.842 69 S N 1.539 117.322 115.700 0.138 0.000 2.617 69 S HA 0.096 4.565 4.470 -0.001 0.000 0.259 69 S C 1.106 175.769 174.600 0.106 0.000 1.301 69 S CA -0.357 57.908 58.200 0.108 0.000 0.984 69 S CB 0.490 63.761 63.200 0.120 0.000 0.954 69 S HN 0.462 nan 8.310 nan 0.000 0.572 70 E N -0.006 120.244 120.200 0.084 0.000 2.110 70 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 70 E C 2.002 178.685 176.600 0.138 0.000 0.988 70 E CA 1.175 57.636 56.400 0.100 0.000 0.804 70 E CB -0.488 29.253 29.700 0.067 0.000 0.745 70 E HN 0.491 nan 8.360 nan 0.000 0.458 71 V N 1.687 121.669 119.914 0.113 0.000 2.343 71 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 71 V C 2.254 178.414 176.094 0.110 0.000 1.051 71 V CA 1.917 64.280 62.300 0.105 0.000 1.036 71 V CB -0.564 31.323 31.823 0.107 0.000 0.654 71 V HN 0.254 nan 8.190 nan 0.000 0.451 72 Q N -0.798 119.078 119.800 0.127 0.000 2.167 72 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 72 Q C 2.233 178.306 176.000 0.123 0.000 0.970 72 Q CA 1.799 57.658 55.803 0.094 0.000 0.855 72 Q CB -0.287 28.545 28.738 0.156 0.000 0.911 72 Q HN 0.769 nan 8.270 nan 0.000 0.438 73 H N 0.939 120.102 119.070 0.155 0.000 2.423 73 H HA -0.048 4.508 4.556 -0.001 0.000 0.297 73 H C 1.617 177.038 175.328 0.155 0.000 1.075 73 H CA 1.395 57.596 56.048 0.255 0.000 1.342 73 H CB 0.390 30.229 29.762 0.127 0.000 1.395 73 H HN 0.204 nan 8.280 nan 0.000 0.530 74 E N -1.153 119.091 120.200 0.072 0.000 2.190 74 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 74 E C 2.300 178.879 176.600 -0.035 0.000 0.978 74 E CA 0.811 57.208 56.400 -0.005 0.000 0.839 74 E CB 0.004 29.727 29.700 0.039 0.000 0.787 74 E HN 0.477 nan 8.360 nan 0.000 0.473 75 C N 0.804 120.090 119.300 -0.023 0.000 2.538 75 C HA 0.097 4.557 4.460 -0.001 0.000 0.281 75 C C 2.705 177.648 174.990 -0.079 0.000 1.320 75 C CA -0.191 58.813 59.018 -0.024 0.000 1.714 75 C CB -0.700 27.074 27.740 0.056 0.000 2.095 75 C HN 0.332 nan 8.230 nan 0.000 0.497 76 I N 1.948 122.397 120.570 -0.201 0.000 2.118 76 I HA -0.193 3.976 4.170 -0.001 0.000 0.241 76 I C -0.575 175.388 176.117 -0.256 0.000 1.070 76 I CA 1.946 63.038 61.300 -0.348 0.000 1.327 76 I CB -1.849 35.629 38.000 -0.869 0.000 1.034 76 I HN 0.222 nan 8.210 nan 0.000 0.405 77 P HA -0.187 nan 4.420 nan 0.000 0.216 77 P C 1.503 178.780 177.300 -0.039 0.000 1.150 77 P CA 1.530 64.590 63.100 -0.067 0.000 0.843 77 P CB -0.010 31.678 31.700 -0.020 0.000 0.787 78 Q N -1.296 118.480 119.800 -0.040 0.000 2.163 78 Q HA 0.049 4.389 4.340 -0.001 0.000 0.198 78 Q C 2.240 178.243 176.000 0.005 0.000 0.954 78 Q CA 1.094 56.890 55.803 -0.012 0.000 0.851 78 Q CB -0.550 28.180 28.738 -0.013 0.000 0.928 78 Q HN 0.133 nan 8.270 nan 0.000 0.459 79 A N 1.343 124.165 122.820 0.002 0.000 1.933 79 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 79 A C 1.989 179.598 177.584 0.042 0.000 1.175 79 A CA 0.957 53.020 52.037 0.042 0.000 0.628 79 A CB -0.668 18.367 19.000 0.059 0.000 0.814 79 A HN 0.473 nan 8.150 nan 0.000 0.444 80 I N -0.729 119.840 120.570 -0.002 0.000 2.614 80 I HA -0.130 4.039 4.170 -0.001 0.000 0.258 80 I C 1.344 177.484 176.117 0.038 0.000 1.189 80 I CA 1.039 62.342 61.300 0.005 0.000 1.462 80 I CB -0.001 37.986 38.000 -0.023 0.000 1.092 80 I HN 0.288 nan 8.210 nan 0.000 0.442 81 L N 0.635 121.880 121.223 0.037 0.000 2.591 81 L HA 0.239 4.578 4.340 -0.001 0.000 0.228 81 L C 1.487 178.394 176.870 0.062 0.000 1.133 81 L CA 0.676 55.543 54.840 0.044 0.000 0.880 81 L CB -0.228 41.849 42.059 0.030 0.000 1.033 81 L HN 0.507 nan 8.230 nan 0.000 0.450 82 G N -0.290 108.563 108.800 0.089 0.000 2.175 82 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.244 82 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.244 82 G C 0.341 175.295 174.900 0.090 0.000 0.982 82 G CA -0.277 44.891 45.100 0.113 0.000 0.641 82 G HN 0.215 nan 8.290 nan 0.000 0.527 83 M N 1.176 120.817 119.600 0.070 0.000 2.248 83 M HA 0.263 4.742 4.480 -0.001 0.000 0.337 83 M C 0.133 176.471 176.300 0.064 0.000 1.121 83 M CA 0.018 55.350 55.300 0.053 0.000 1.155 83 M CB 0.192 32.811 32.600 0.031 0.000 1.514 83 M HN 0.054 nan 8.290 nan 0.000 0.452 84 D N 1.592 122.024 120.400 0.053 0.000 2.339 84 D HA 0.436 5.075 4.640 -0.001 0.000 0.245 84 D C -0.780 175.521 176.300 0.003 0.000 1.115 84 D CA 0.039 54.071 54.000 0.053 0.000 0.917 84 D CB 1.102 41.938 40.800 0.059 0.000 1.192 84 D HN 0.186 nan 8.370 nan 0.000 0.428 85 V N 1.869 121.758 119.914 -0.042 0.000 2.760 85 V HA 0.373 4.492 4.120 -0.001 0.000 0.309 85 V C -1.002 174.929 176.094 -0.272 0.000 1.077 85 V CA -0.920 61.290 62.300 -0.150 0.000 0.910 85 V CB 2.204 33.929 31.823 -0.164 0.000 1.008 85 V HN 0.287 nan 8.190 nan 0.000 0.424 86 L N 4.945 125.993 121.223 -0.291 0.000 2.372 86 L HA 0.824 5.164 4.340 -0.001 0.000 0.273 86 L C -0.826 175.779 176.870 -0.441 0.000 0.989 86 L CA -0.053 54.602 54.840 -0.308 0.000 0.841 86 L CB 1.171 43.147 42.059 -0.140 0.000 1.225 86 L HN 0.905 nan 8.230 nan 0.000 0.414 87 C N 5.335 124.358 119.300 -0.462 0.000 2.482 87 C HA 0.661 5.121 4.460 -0.001 0.000 0.317 87 C C -0.830 174.105 174.990 -0.093 0.000 1.197 87 C CA -0.405 58.414 59.018 -0.333 0.000 1.432 87 C CB 1.427 29.010 27.740 -0.263 0.000 2.062 87 C HN 0.931 nan 8.230 nan 0.000 0.471 88 Q N 4.052 123.833 119.800 -0.032 0.000 2.333 88 Q HA 0.726 5.065 4.340 -0.001 0.000 0.268 88 Q C -0.988 175.081 176.000 0.115 0.000 1.007 88 Q CA -0.214 55.661 55.803 0.121 0.000 0.810 88 Q CB 1.637 30.530 28.738 0.257 0.000 1.264 88 Q HN 1.043 nan 8.270 nan 0.000 0.452 89 A N 4.088 126.989 122.820 0.135 0.000 2.488 89 A HA 0.487 4.806 4.320 -0.001 0.000 0.298 89 A C -1.154 176.498 177.584 0.113 0.000 1.044 89 A CA -0.864 51.246 52.037 0.121 0.000 0.693 89 A CB 1.409 20.489 19.000 0.133 0.000 1.272 89 A HN 0.772 nan 8.150 nan 0.000 0.402 90 K N 0.705 121.160 120.400 0.092 0.000 2.286 90 K HA 0.273 4.592 4.320 -0.001 0.000 0.256 90 K C 0.772 177.417 176.600 0.076 0.000 0.999 90 K CA 0.122 56.456 56.287 0.078 0.000 0.908 90 K CB 0.437 32.975 32.500 0.063 0.000 0.981 90 K HN 0.690 nan 8.250 nan 0.000 0.500 91 S N 0.116 115.856 115.700 0.067 0.000 2.552 91 S HA 0.197 4.666 4.470 -0.001 0.000 0.289 91 S C 1.101 175.733 174.600 0.053 0.000 1.304 91 S CA 0.932 59.168 58.200 0.060 0.000 1.063 91 S CB -0.209 63.021 63.200 0.051 0.000 0.848 91 S HN 0.815 nan 8.310 nan 0.000 0.499 92 G N 4.433 113.265 108.800 0.053 0.000 2.195 92 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.246 92 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.246 92 G C 0.701 175.641 174.900 0.066 0.000 0.984 92 G CA 0.410 45.541 45.100 0.052 0.000 0.633 92 G HN 0.618 nan 8.290 nan 0.000 0.525 93 M N 0.646 120.289 119.600 0.072 0.000 2.619 93 M HA 0.282 4.761 4.480 -0.001 0.000 0.251 93 M C 1.864 178.219 176.300 0.092 0.000 1.106 93 M CA 1.160 56.511 55.300 0.084 0.000 1.086 93 M CB -0.991 31.663 32.600 0.089 0.000 1.465 93 M HN 1.517 nan 8.290 nan 0.000 0.506 94 G N 1.148 109.991 108.800 0.072 0.000 2.248 94 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 94 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 94 G C 0.897 175.770 174.900 -0.045 0.000 1.085 94 G CA 0.509 45.636 45.100 0.045 0.000 0.845 94 G HN 0.431 nan 8.290 nan 0.000 0.494 95 K N -0.737 119.633 120.400 -0.049 0.000 2.009 95 K HA -0.097 4.222 4.320 -0.001 0.000 0.210 95 K C 2.674 178.945 176.600 -0.549 0.000 1.049 95 K CA 1.944 58.145 56.287 -0.143 0.000 0.929 95 K CB -0.284 32.245 32.500 0.048 0.000 0.714 95 K HN 0.375 nan 8.250 nan 0.000 0.440 96 T N 1.183 115.413 114.554 -0.540 0.000 2.684 96 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 96 T C 1.987 175.986 174.700 -1.169 0.000 1.036 96 T CA 1.487 62.913 62.100 -1.124 0.000 1.148 96 T CB -0.316 68.222 68.868 -0.550 0.000 0.863 96 T HN 0.358 nan 8.240 nan 0.000 0.436 97 A N 0.908 123.382 122.820 -0.576 0.000 1.978 97 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 97 A C 2.571 179.854 177.584 -0.501 0.000 1.170 97 A CA 1.335 53.104 52.037 -0.446 0.000 0.636 97 A CB -1.010 17.872 19.000 -0.197 0.000 0.810 97 A HN 0.369 nan 8.150 nan 0.000 0.448 98 V N -0.296 119.349 119.914 -0.447 0.000 2.255 98 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 98 V C 2.417 178.356 176.094 -0.259 0.000 1.051 98 V CA 2.397 64.530 62.300 -0.278 0.000 1.018 98 V CB -1.176 30.596 31.823 -0.085 0.000 0.641 98 V HN 0.810 nan 8.190 nan 0.000 0.445 99 F N -0.894 118.843 119.950 -0.354 0.000 2.512 99 F HA 0.117 4.643 4.527 -0.001 0.000 0.296 99 F C 2.024 177.678 175.800 -0.243 0.000 1.110 99 F CA 0.597 58.470 58.000 -0.211 0.000 1.446 99 F CB -1.384 37.517 39.000 -0.163 0.000 1.092 99 F HN -0.065 nan 8.300 nan 0.000 0.554 100 V N 1.540 121.036 119.914 -0.697 0.000 2.307 100 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 100 V C 2.574 178.434 176.094 -0.391 0.000 1.045 100 V CA 1.815 63.660 62.300 -0.758 0.000 1.024 100 V CB -0.572 30.660 31.823 -0.984 0.000 0.651 100 V HN 0.438 nan 8.190 nan 0.000 0.449 101 L N -0.032 120.937 121.223 -0.423 0.000 2.056 101 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 101 L C 2.755 179.499 176.870 -0.211 0.000 1.078 101 L CA 1.558 56.180 54.840 -0.363 0.000 0.749 101 L CB -0.875 40.903 42.059 -0.469 0.000 0.901 101 L HN 0.365 nan 8.230 nan 0.000 0.433 102 A N 0.454 123.174 122.820 -0.167 0.000 1.902 102 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 102 A C 2.437 179.961 177.584 -0.100 0.000 1.181 102 A CA 2.422 54.403 52.037 -0.094 0.000 0.623 102 A CB -0.992 17.998 19.000 -0.016 0.000 0.818 102 A HN 0.534 nan 8.150 nan 0.000 0.443 103 T N -1.984 112.512 114.554 -0.097 0.000 2.904 103 T HA 0.050 4.399 4.350 -0.001 0.000 0.267 103 T C 1.802 176.446 174.700 -0.094 0.000 1.059 103 T CA 1.205 63.180 62.100 -0.209 0.000 1.137 103 T CB -0.423 68.397 68.868 -0.079 0.000 0.879 103 T HN 0.278 nan 8.240 nan 0.000 0.467 104 L N 0.509 121.731 121.223 -0.003 0.000 2.109 104 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 104 L C 3.086 179.943 176.870 -0.022 0.000 1.086 104 L CA 1.259 56.111 54.840 0.019 0.000 0.760 104 L CB -0.525 41.555 42.059 0.034 0.000 0.910 104 L HN 0.309 nan 8.230 nan 0.000 0.437 105 Q N 0.549 120.322 119.800 -0.046 0.000 2.084 105 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 105 Q C 2.002 177.996 176.000 -0.009 0.000 0.978 105 Q CA 1.740 57.525 55.803 -0.030 0.000 0.844 105 Q CB -0.051 28.663 28.738 -0.040 0.000 0.898 105 Q HN 0.490 nan 8.270 nan 0.000 0.426 106 Q N -0.569 119.221 119.800 -0.017 0.000 2.424 106 Q HA 0.119 4.458 4.340 -0.001 0.000 0.204 106 Q C -0.239 175.805 176.000 0.072 0.000 0.933 106 Q CA -0.383 55.448 55.803 0.046 0.000 0.929 106 Q CB 0.190 28.997 28.738 0.115 0.000 1.037 106 Q HN 0.235 nan 8.270 nan 0.000 0.511 107 L N 2.391 123.623 121.223 0.016 0.000 2.601 107 L HA -0.108 4.232 4.340 -0.001 0.000 0.277 107 L C -0.255 176.623 176.870 0.014 0.000 1.219 107 L CA 1.315 56.170 54.840 0.026 0.000 0.915 107 L CB 0.281 42.328 42.059 -0.020 0.000 1.160 107 L HN 0.055 nan 8.230 nan 0.000 0.494 108 E N 6.206 126.421 120.200 0.025 0.000 3.037 108 E HA 0.274 4.623 4.350 -0.001 0.000 0.220 108 E C -2.220 174.360 176.600 -0.034 0.000 1.142 108 E CA -1.725 54.674 56.400 -0.002 0.000 0.888 108 E CB 0.404 30.119 29.700 0.024 0.000 1.329 108 E HN 0.535 nan 8.360 nan 0.000 0.409 109 P HA -0.078 nan 4.420 nan 0.000 0.260 109 P C -0.906 176.344 177.300 -0.083 0.000 1.172 109 P CA 0.237 63.200 63.100 -0.230 0.000 0.760 109 P CB 0.552 31.988 31.700 -0.441 0.000 0.773 110 V N 3.613 123.545 119.914 0.030 0.000 2.525 110 V HA 0.181 4.300 4.120 -0.001 0.000 0.299 110 V C 0.276 176.449 176.094 0.132 0.000 1.034 110 V CA -0.625 61.700 62.300 0.041 0.000 0.863 110 V CB 1.916 33.719 31.823 -0.032 0.000 0.999 110 V HN 0.470 nan 8.190 nan 0.000 0.423 111 T N 3.749 118.370 114.554 0.111 0.000 2.905 111 T HA 0.358 4.707 4.350 -0.001 0.000 0.299 111 T C 1.324 176.032 174.700 0.013 0.000 1.024 111 T CA 1.553 63.709 62.100 0.093 0.000 1.151 111 T CB 0.516 69.415 68.868 0.052 0.000 0.987 111 T HN 1.565 nan 8.240 nan 0.000 0.535 112 G N 2.954 111.734 108.800 -0.032 0.000 2.234 112 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 112 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 112 G C -0.056 174.827 174.900 -0.029 0.000 0.987 112 G CA 0.406 45.483 45.100 -0.038 0.000 0.625 112 G HN 0.871 nan 8.290 nan 0.000 0.532 113 Q N -0.141 119.644 119.800 -0.026 0.000 2.377 113 Q HA 0.744 5.083 4.340 -0.001 0.000 0.271 113 Q C -0.712 175.320 176.000 0.052 0.000 1.077 113 Q CA -1.198 54.609 55.803 0.007 0.000 0.820 113 Q CB 3.029 31.684 28.738 -0.139 0.000 1.347 113 Q HN 0.225 nan 8.270 nan 0.000 0.444 114 V N 2.116 122.084 119.914 0.091 0.000 2.432 114 V HA 0.167 4.287 4.120 -0.001 0.000 0.275 114 V C 0.613 176.785 176.094 0.130 0.000 1.043 114 V CA 0.156 62.510 62.300 0.089 0.000 0.925 114 V CB 1.070 32.939 31.823 0.077 0.000 0.985 114 V HN 1.055 nan 8.190 nan 0.000 0.466 115 S N 2.737 118.516 115.700 0.132 0.000 2.578 115 S HA 0.303 4.772 4.470 -0.001 0.000 0.228 115 S C 0.017 174.730 174.600 0.189 0.000 1.022 115 S CA -0.266 58.027 58.200 0.155 0.000 0.967 115 S CB 0.627 63.919 63.200 0.154 0.000 0.914 115 S HN 0.387 nan 8.310 nan 0.000 0.515 116 V N 2.441 122.438 119.914 0.139 0.000 2.577 116 V HA 0.636 4.755 4.120 -0.001 0.000 0.303 116 V C -1.350 174.774 176.094 0.050 0.000 1.042 116 V CA -0.709 61.673 62.300 0.138 0.000 0.872 116 V CB 1.709 33.580 31.823 0.079 0.000 0.998 116 V HN 0.426 nan 8.190 nan 0.000 0.423 117 L N 6.710 127.961 121.223 0.046 0.000 2.349 117 L HA 0.825 5.164 4.340 -0.001 0.000 0.278 117 L C -0.880 175.901 176.870 -0.149 0.000 0.996 117 L CA -0.105 54.704 54.840 -0.051 0.000 0.825 117 L CB 1.875 43.903 42.059 -0.051 0.000 1.243 117 L HN 0.438 nan 8.230 nan 0.000 0.412 118 V N 6.127 125.961 119.914 -0.133 0.000 2.540 118 V HA 0.618 4.738 4.120 -0.001 0.000 0.302 118 V C -0.112 175.899 176.094 -0.139 0.000 1.035 118 V CA -0.471 61.730 62.300 -0.165 0.000 0.873 118 V CB 1.745 33.550 31.823 -0.030 0.000 0.992 118 V HN 0.801 nan 8.190 nan 0.000 0.428 119 M N 4.842 124.334 119.600 -0.181 0.000 2.457 119 M HA 0.748 5.227 4.480 -0.001 0.000 0.300 119 M C -0.686 175.610 176.300 -0.006 0.000 1.141 119 M CA -0.345 54.906 55.300 -0.081 0.000 0.901 119 M CB 2.339 34.851 32.600 -0.148 0.000 1.687 119 M HN 0.904 nan 8.290 nan 0.000 0.449 120 C N -1.548 117.835 119.300 0.137 0.000 3.336 120 C HA 0.603 5.063 4.460 -0.001 0.000 0.352 120 C C 0.971 176.162 174.990 0.334 0.000 1.567 120 C CA -0.488 58.653 59.018 0.205 0.000 1.328 120 C CB 1.399 29.264 27.740 0.207 0.000 1.922 120 C HN 1.058 nan 8.230 nan 0.000 0.439 121 H N 1.129 120.332 119.070 0.222 0.000 2.300 121 H HA 0.208 4.763 4.556 -0.001 0.000 0.312 121 H C 1.266 176.838 175.328 0.406 0.000 1.057 121 H CA 2.225 58.417 56.048 0.241 0.000 1.380 121 H CB -0.335 29.511 29.762 0.141 0.000 1.424 121 H HN 0.964 nan 8.280 nan 0.000 0.534 122 T N -1.149 113.535 114.554 0.216 0.000 2.869 122 T HA 0.127 4.477 4.350 -0.001 0.000 0.295 122 T C 1.288 175.833 174.700 -0.258 0.000 0.987 122 T CA -0.628 61.494 62.100 0.036 0.000 1.109 122 T CB 1.650 70.539 68.868 0.035 0.000 0.932 122 T HN 0.409 nan 8.240 nan 0.000 0.518 123 R N 1.238 121.457 120.500 -0.467 0.000 2.105 123 R HA -0.148 4.191 4.340 -0.001 0.000 0.239 123 R C 1.766 177.797 176.300 -0.449 0.000 1.135 123 R CA 1.850 57.318 56.100 -1.054 0.000 0.967 123 R CB -0.202 29.881 30.300 -0.362 0.000 0.861 123 R HN 0.810 nan 8.270 nan 0.000 0.442 124 E N 0.586 120.662 120.200 -0.206 0.000 2.077 124 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 124 E C 1.739 178.321 176.600 -0.030 0.000 0.989 124 E CA 1.000 57.352 56.400 -0.081 0.000 0.800 124 E CB -0.255 29.406 29.700 -0.065 0.000 0.746 124 E HN 0.195 nan 8.360 nan 0.000 0.452 125 L N 0.567 121.755 121.223 -0.059 0.000 2.083 125 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 125 L C 2.050 178.910 176.870 -0.016 0.000 1.083 125 L CA 1.903 56.739 54.840 -0.006 0.000 0.752 125 L CB -0.839 41.242 42.059 0.037 0.000 0.899 125 L HN 0.113 nan 8.230 nan 0.000 0.433 126 A N -0.828 121.916 122.820 -0.127 0.000 1.908 126 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 126 A C 2.116 179.598 177.584 -0.171 0.000 1.181 126 A CA 2.146 54.092 52.037 -0.151 0.000 0.627 126 A CB -1.137 17.639 19.000 -0.374 0.000 0.818 126 A HN 0.470 nan 8.150 nan 0.000 0.445 127 F N -0.319 119.537 119.950 -0.157 0.000 2.259 127 F HA -0.111 4.415 4.527 -0.002 0.000 0.298 127 F C 2.676 178.435 175.800 -0.068 0.000 1.088 127 F CA 1.404 59.343 58.000 -0.101 0.000 1.358 127 F CB -0.052 38.880 39.000 -0.114 0.000 1.040 127 F HN 0.179 nan 8.300 nan 0.000 0.505 128 Q N -0.008 119.845 119.800 0.088 0.000 2.172 128 Q HA -0.046 4.294 4.340 -0.001 0.000 0.200 128 Q C 2.495 178.487 176.000 -0.012 0.000 0.964 128 Q CA 1.040 56.859 55.803 0.027 0.000 0.855 128 Q CB -0.408 28.337 28.738 0.012 0.000 0.918 128 Q HN 0.461 nan 8.270 nan 0.000 0.444 129 I N 0.140 120.714 120.570 0.007 0.000 2.286 129 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 129 I C 2.450 178.610 176.117 0.072 0.000 1.115 129 I CA 0.982 62.295 61.300 0.022 0.000 1.392 129 I CB -0.214 37.878 38.000 0.152 0.000 1.065 129 I HN 0.115 nan 8.210 nan 0.000 0.418 130 S N 0.584 116.310 115.700 0.043 0.000 2.368 130 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 130 S C 2.127 176.739 174.600 0.019 0.000 1.030 130 S CA 1.310 59.531 58.200 0.035 0.000 0.999 130 S CB -0.047 63.085 63.200 -0.113 0.000 0.844 130 S HN 0.230 nan 8.310 nan 0.000 0.459 131 K N 1.158 121.544 120.400 -0.023 0.000 2.057 131 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 131 K C 2.156 178.657 176.600 -0.165 0.000 1.049 131 K CA 1.075 57.319 56.287 -0.073 0.000 0.931 131 K CB -0.528 31.935 32.500 -0.062 0.000 0.714 131 K HN 0.512 nan 8.250 nan 0.000 0.440 132 E N -0.013 120.073 120.200 -0.190 0.000 2.058 132 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 132 E C 2.211 178.626 176.600 -0.309 0.000 0.997 132 E CA 1.239 57.434 56.400 -0.342 0.000 0.801 132 E CB -0.351 29.162 29.700 -0.312 0.000 0.746 132 E HN 0.406 nan 8.360 nan 0.000 0.450 133 Y N 1.518 121.730 120.300 -0.146 0.000 2.128 133 Y HA -0.205 4.344 4.550 -0.001 0.000 0.284 133 Y C 2.532 178.353 175.900 -0.131 0.000 1.154 133 Y CA 1.549 59.593 58.100 -0.093 0.000 1.149 133 Y CB -0.071 38.348 38.460 -0.068 0.000 0.976 133 Y HN 0.116 nan 8.280 nan 0.000 0.505 134 E N -0.230 119.978 120.200 0.013 0.000 2.058 134 E HA -0.286 4.063 4.350 -0.001 0.000 0.194 134 E C 2.286 178.784 176.600 -0.170 0.000 0.997 134 E CA 1.208 57.568 56.400 -0.067 0.000 0.801 134 E CB -0.218 29.437 29.700 -0.076 0.000 0.746 134 E HN 0.335 nan 8.360 nan 0.000 0.450 135 R N 0.217 120.532 120.500 -0.308 0.000 2.080 135 R HA -0.150 4.189 4.340 -0.001 0.000 0.236 135 R C 1.912 177.906 176.300 -0.510 0.000 1.137 135 R CA 1.633 57.433 56.100 -0.501 0.000 0.943 135 R CB -0.236 29.579 30.300 -0.807 0.000 0.846 135 R HN 0.189 nan 8.270 nan 0.000 0.431 136 F N -0.193 119.606 119.950 -0.253 0.000 2.780 136 F HA 0.019 4.545 4.527 -0.001 0.000 0.299 136 F C 1.825 177.513 175.800 -0.187 0.000 1.146 136 F CA 0.245 58.082 58.000 -0.271 0.000 1.428 136 F CB 0.404 39.203 39.000 -0.335 0.000 1.115 136 F HN 0.130 nan 8.300 nan 0.000 0.583 137 S N -1.031 114.663 115.700 -0.010 0.000 2.572 137 S HA 0.094 4.564 4.470 -0.001 0.000 0.228 137 S C 1.474 176.020 174.600 -0.090 0.000 0.963 137 S CA -0.467 57.728 58.200 -0.008 0.000 0.939 137 S CB -0.153 63.067 63.200 0.033 0.000 0.804 137 S HN 0.241 nan 8.310 nan 0.000 0.480 138 K N 0.816 121.081 120.400 -0.226 0.000 2.107 138 K HA -0.160 4.159 4.320 -0.001 0.000 0.211 138 K C 0.225 176.591 176.600 -0.389 0.000 1.049 138 K CA 1.844 57.882 56.287 -0.415 0.000 0.927 138 K CB -0.258 31.792 32.500 -0.751 0.000 0.714 138 K HN 0.681 nan 8.250 nan 0.000 0.452 139 Y N -1.069 119.234 120.300 0.006 0.000 2.658 139 Y HA 0.243 4.792 4.550 -0.001 0.000 0.276 139 Y C 0.112 176.013 175.900 0.002 0.000 1.167 139 Y CA -0.603 57.500 58.100 0.004 0.000 1.230 139 Y CB 0.458 38.921 38.460 0.005 0.000 1.144 139 Y HN -0.109 nan 8.280 nan 0.000 0.529 140 M N 0.460 120.110 119.600 0.083 0.000 2.693 140 M HA 0.262 4.741 4.480 -0.001 0.000 0.224 140 M C -2.241 174.076 176.300 0.028 0.000 1.149 140 M CA -1.460 53.869 55.300 0.049 0.000 0.622 140 M CB 0.926 33.542 32.600 0.028 0.000 1.443 140 M HN -0.066 nan 8.290 nan 0.000 0.431 141 P HA -0.181 nan 4.420 nan 0.000 0.217 141 P C 0.779 178.098 177.300 0.033 0.000 1.148 141 P CA 1.436 64.555 63.100 0.031 0.000 0.834 141 P CB 0.061 31.784 31.700 0.039 0.000 0.783 142 N N -0.996 117.723 118.700 0.031 0.000 2.457 142 N HA -0.012 4.727 4.740 -0.001 0.000 0.180 142 N C 0.102 175.672 175.510 0.100 0.000 1.050 142 N CA 0.417 53.499 53.050 0.054 0.000 0.906 142 N CB 0.022 38.525 38.487 0.028 0.000 0.968 142 N HN 0.072 nan 8.380 nan 0.000 0.445 143 V N 2.985 122.926 119.914 0.045 0.000 2.508 143 V HA 0.062 4.181 4.120 -0.001 0.000 0.281 143 V C 0.299 176.488 176.094 0.159 0.000 1.041 143 V CA 0.164 62.522 62.300 0.096 0.000 1.016 143 V CB 0.832 32.655 31.823 -0.000 0.000 0.984 143 V HN 0.015 nan 8.190 nan 0.000 0.478 144 K N 4.156 124.729 120.400 0.287 0.000 2.259 144 K HA 0.745 5.065 4.320 -0.001 0.000 0.252 144 K C -0.983 175.577 176.600 -0.067 0.000 0.936 144 K CA -0.641 55.667 56.287 0.036 0.000 0.810 144 K CB 2.451 34.918 32.500 -0.054 0.000 1.143 144 K HN 0.378 nan 8.250 nan 0.000 0.427 145 V N 0.712 120.549 119.914 -0.130 0.000 2.823 145 V HA 0.802 4.921 4.120 -0.001 0.000 0.312 145 V C -0.638 175.308 176.094 -0.248 0.000 1.072 145 V CA -1.035 61.130 62.300 -0.225 0.000 0.937 145 V CB 1.929 33.594 31.823 -0.263 0.000 1.013 145 V HN 0.901 nan 8.190 nan 0.000 0.430 146 A N 3.055 125.660 122.820 -0.358 0.000 2.435 146 A HA 0.924 5.243 4.320 -0.001 0.000 0.304 146 A C -1.281 175.863 177.584 -0.733 0.000 1.064 146 A CA -0.607 51.113 52.037 -0.527 0.000 0.727 146 A CB 2.083 20.709 19.000 -0.624 0.000 1.284 146 A HN 0.696 nan 8.150 nan 0.000 0.415 147 V N 1.340 120.807 119.914 -0.745 0.000 2.448 147 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 147 V C -1.113 174.676 176.094 -0.509 0.000 1.025 147 V CA -0.066 61.848 62.300 -0.642 0.000 0.859 147 V CB 0.789 32.158 31.823 -0.758 0.000 0.988 147 V HN 0.718 nan 8.190 nan 0.000 0.431 148 F N 4.486 124.423 119.950 -0.021 0.000 2.564 148 F HA 0.411 4.938 4.527 0.000 0.000 0.361 148 F C 0.257 176.107 175.800 0.083 0.000 1.161 148 F CA -0.337 57.679 58.000 0.027 0.000 1.198 148 F CB 1.058 40.051 39.000 -0.011 0.000 1.424 148 F HN 0.430 nan 8.300 nan 0.000 0.517 149 F N 1.790 121.829 119.950 0.148 0.000 2.639 149 F HA 0.452 4.978 4.527 -0.001 0.000 0.300 149 F C 1.207 177.074 175.800 0.112 0.000 1.109 149 F CA 0.184 58.253 58.000 0.115 0.000 1.335 149 F CB -0.054 39.027 39.000 0.135 0.000 1.014 149 F HN 0.522 nan 8.300 nan 0.000 0.537 150 G N 0.271 109.167 108.800 0.160 0.000 2.698 150 G HA2 0.160 4.119 3.960 -0.001 0.000 0.233 150 G HA3 0.160 4.119 3.960 -0.001 0.000 0.233 150 G C 0.888 175.870 174.900 0.136 0.000 1.352 150 G CA -0.287 44.868 45.100 0.091 0.000 0.879 150 G HN 1.248 nan 8.290 nan 0.000 0.567 151 G N -2.540 106.312 108.800 0.086 0.000 2.317 151 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.227 151 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.227 151 G C 0.544 175.482 174.900 0.063 0.000 1.042 151 G CA 1.084 46.235 45.100 0.084 0.000 0.623 151 G HN 1.487 nan 8.290 nan 0.000 0.509 152 L N 0.508 121.772 121.223 0.067 0.000 2.256 152 L HA 0.710 5.049 4.340 -0.001 0.000 0.261 152 L C 1.019 177.905 176.870 0.026 0.000 1.022 152 L CA -0.545 54.324 54.840 0.048 0.000 0.828 152 L CB 1.652 43.748 42.059 0.062 0.000 1.374 152 L HN 0.236 nan 8.230 nan 0.000 0.436 153 S N 0.585 116.294 115.700 0.015 0.000 2.575 153 S HA -0.012 4.458 4.470 -0.001 0.000 0.295 153 S C 1.125 175.713 174.600 -0.020 0.000 1.267 153 S CA -0.087 58.111 58.200 -0.003 0.000 1.074 153 S CB 0.013 63.212 63.200 -0.003 0.000 0.829 153 S HN 0.564 nan 8.310 nan 0.000 0.497 154 I N 4.990 125.537 120.570 -0.039 0.000 2.567 154 I HA -0.132 4.038 4.170 -0.001 0.000 0.257 154 I C 1.718 177.780 176.117 -0.092 0.000 1.184 154 I CA 1.120 62.373 61.300 -0.078 0.000 1.451 154 I CB -0.073 37.879 38.000 -0.080 0.000 1.089 154 I HN 0.618 nan 8.210 nan 0.000 0.441 155 K N 1.197 121.562 120.400 -0.058 0.000 2.103 155 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 155 K C 1.907 178.476 176.600 -0.053 0.000 1.048 155 K CA 1.383 57.638 56.287 -0.052 0.000 0.930 155 K CB -0.374 32.108 32.500 -0.030 0.000 0.716 155 K HN 0.465 nan 8.250 nan 0.000 0.444 156 K N 0.755 121.132 120.400 -0.038 0.000 2.097 156 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 156 K C 1.644 178.221 176.600 -0.038 0.000 1.049 156 K CA 1.318 57.596 56.287 -0.015 0.000 0.933 156 K CB -0.034 32.476 32.500 0.018 0.000 0.717 156 K HN 0.121 nan 8.250 nan 0.000 0.442 157 D N 0.978 121.302 120.400 -0.127 0.000 2.144 157 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 157 D C 1.664 177.764 176.300 -0.333 0.000 0.978 157 D CA 1.055 54.843 54.000 -0.353 0.000 0.833 157 D CB -0.003 40.378 40.800 -0.699 0.000 0.961 157 D HN 0.303 nan 8.370 nan 0.000 0.470 158 E N 0.720 120.791 120.200 -0.215 0.000 2.110 158 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 158 E C 1.954 178.507 176.600 -0.078 0.000 0.988 158 E CA 0.571 56.883 56.400 -0.146 0.000 0.804 158 E CB 0.013 29.651 29.700 -0.103 0.000 0.745 158 E HN 0.366 nan 8.360 nan 0.000 0.458 159 E N 0.674 120.843 120.200 -0.051 0.000 2.118 159 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 159 E C 2.034 178.637 176.600 0.006 0.000 0.992 159 E CA 1.178 57.568 56.400 -0.015 0.000 0.804 159 E CB 0.180 29.878 29.700 -0.002 0.000 0.741 159 E HN 0.051 nan 8.360 nan 0.000 0.458 160 V N 0.887 120.820 119.914 0.031 0.000 2.261 160 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 160 V C 2.308 178.442 176.094 0.067 0.000 1.047 160 V CA 1.244 63.596 62.300 0.087 0.000 1.015 160 V CB -0.437 31.526 31.823 0.234 0.000 0.642 160 V HN 0.312 nan 8.190 nan 0.000 0.446 161 L N 0.000 121.254 121.223 0.051 0.000 2.265 161 L HA -0.099 4.241 4.340 -0.001 0.000 0.215 161 L C 2.182 179.055 176.870 0.005 0.000 1.117 161 L CA 1.665 56.525 54.840 0.033 0.000 0.782 161 L CB -1.106 40.953 42.059 -0.001 0.000 0.914 161 L HN 0.349 nan 8.230 nan 0.000 0.441 162 K N -0.914 119.484 120.400 -0.004 0.000 2.393 162 K HA -0.002 4.317 4.320 -0.001 0.000 0.193 162 K C 1.493 178.091 176.600 -0.003 0.000 1.026 162 K CA 0.483 56.766 56.287 -0.007 0.000 1.064 162 K CB 0.366 32.858 32.500 -0.012 0.000 0.833 162 K HN 0.229 nan 8.250 nan 0.000 0.521 163 K N -0.981 119.420 120.400 0.000 0.000 2.556 163 K HA 0.155 4.474 4.320 -0.001 0.000 0.201 163 K C 0.017 176.613 176.600 -0.006 0.000 1.423 163 K CA 0.010 56.297 56.287 -0.001 0.000 1.010 163 K CB 0.828 33.330 32.500 0.003 0.000 1.409 163 K HN -0.054 nan 8.250 nan 0.000 0.538 164 N N 1.372 120.069 118.700 -0.004 0.000 2.679 164 N HA 0.078 4.817 4.740 -0.001 0.000 0.302 164 N C -1.070 174.415 175.510 -0.041 0.000 1.941 164 N CA -0.188 52.848 53.050 -0.022 0.000 0.875 164 N CB 0.933 39.413 38.487 -0.012 0.000 1.278 164 N HN 0.068 nan 8.380 nan 0.000 0.490 165 C N 3.551 122.820 119.300 -0.051 0.000 2.519 165 C HA 0.074 4.534 4.460 -0.001 0.000 0.402 165 C C -1.475 173.406 174.990 -0.181 0.000 1.475 165 C CA -0.606 58.372 59.018 -0.068 0.000 1.504 165 C CB -0.684 27.021 27.740 -0.058 0.000 2.454 165 C HN 0.438 nan 8.230 nan 0.000 0.615 166 P HA 0.197 nan 4.420 nan 0.000 0.276 166 P C 0.291 177.420 177.300 -0.284 0.000 1.252 166 P CA 0.060 63.012 63.100 -0.248 0.000 0.802 166 P CB 0.556 32.157 31.700 -0.166 0.000 1.035 167 H N 0.022 119.052 119.070 -0.067 0.000 2.547 167 H HA 0.298 4.853 4.556 -0.001 0.000 0.272 167 H C 0.621 175.896 175.328 -0.088 0.000 0.971 167 H CA 0.738 56.752 56.048 -0.056 0.000 1.245 167 H CB 0.474 30.203 29.762 -0.055 0.000 1.440 167 H HN 0.272 nan 8.280 nan 0.000 0.540 168 I N 1.400 121.927 120.570 -0.072 0.000 2.466 168 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 168 I C -0.728 175.248 176.117 -0.235 0.000 1.026 168 I CA -0.670 60.507 61.300 -0.205 0.000 1.078 168 I CB 2.995 40.704 38.000 -0.486 0.000 1.249 168 I HN -0.291 nan 8.210 nan 0.000 0.429 169 V N 6.870 126.679 119.914 -0.175 0.000 2.555 169 V HA 0.524 4.643 4.120 -0.001 0.000 0.302 169 V C -0.295 175.698 176.094 -0.167 0.000 1.038 169 V CA -0.668 61.517 62.300 -0.192 0.000 0.887 169 V CB 2.339 34.132 31.823 -0.050 0.000 0.991 169 V HN 0.409 nan 8.190 nan 0.000 0.434 170 V N 3.506 123.290 119.914 -0.217 0.000 2.588 170 V HA 1.019 5.138 4.120 -0.001 0.000 0.304 170 V C 0.418 176.480 176.094 -0.053 0.000 1.042 170 V CA 0.181 62.416 62.300 -0.108 0.000 0.877 170 V CB 1.313 33.077 31.823 -0.099 0.000 0.996 170 V HN 1.132 nan 8.190 nan 0.000 0.425 171 G N 2.594 111.432 108.800 0.064 0.000 2.428 171 G HA2 0.540 4.499 3.960 -0.001 0.000 0.304 171 G HA3 0.540 4.499 3.960 -0.001 0.000 0.304 171 G C -0.959 173.927 174.900 -0.024 0.000 1.303 171 G CA -0.425 44.761 45.100 0.142 0.000 0.825 171 G HN 0.516 nan 8.290 nan 0.000 0.484 172 T N 1.943 116.274 114.554 -0.371 0.000 2.909 172 T HA 0.465 4.814 4.350 -0.001 0.000 0.286 172 T C -1.613 172.953 174.700 -0.222 0.000 1.002 172 T CA -0.978 60.804 62.100 -0.530 0.000 1.074 172 T CB 2.110 70.389 68.868 -0.981 0.000 0.984 172 T HN 0.160 nan 8.240 nan 0.000 0.495 173 P HA -0.149 nan 4.420 nan 0.000 0.215 173 P C 1.807 179.078 177.300 -0.049 0.000 1.163 173 P CA 1.223 64.291 63.100 -0.054 0.000 0.894 173 P CB -0.172 31.517 31.700 -0.017 0.000 0.791 174 G N -0.292 108.465 108.800 -0.072 0.000 2.529 174 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 174 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 174 G C 1.846 176.713 174.900 -0.055 0.000 1.177 174 G CA 1.273 46.340 45.100 -0.055 0.000 0.773 174 G HN 0.177 nan 8.290 nan 0.000 0.573 175 R N 0.394 120.845 120.500 -0.082 0.000 2.073 175 R HA 0.080 4.419 4.340 -0.001 0.000 0.229 175 R C 2.523 178.797 176.300 -0.044 0.000 1.120 175 R CA 0.785 56.848 56.100 -0.062 0.000 0.967 175 R CB -0.638 29.631 30.300 -0.053 0.000 0.862 175 R HN 0.335 nan 8.270 nan 0.000 0.436 176 I N 0.700 121.258 120.570 -0.019 0.000 2.179 176 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 176 I C 2.087 178.207 176.117 0.005 0.000 1.088 176 I CA 0.973 62.282 61.300 0.015 0.000 1.357 176 I CB -1.105 36.912 38.000 0.028 0.000 1.051 176 I HN 0.234 nan 8.210 nan 0.000 0.409 177 L N 1.435 122.662 121.223 0.006 0.000 2.046 177 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 177 L C 2.565 179.432 176.870 -0.005 0.000 1.077 177 L CA 2.124 56.973 54.840 0.015 0.000 0.747 177 L CB -0.918 41.155 42.059 0.024 0.000 0.896 177 L HN 0.183 nan 8.230 nan 0.000 0.432 178 A N -0.569 122.238 122.820 -0.023 0.000 1.877 178 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 178 A C 2.269 179.824 177.584 -0.049 0.000 1.186 178 A CA 1.966 53.983 52.037 -0.034 0.000 0.620 178 A CB -0.910 18.064 19.000 -0.043 0.000 0.822 178 A HN 0.485 nan 8.150 nan 0.000 0.443 179 L N -0.883 120.297 121.223 -0.071 0.000 2.131 179 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 179 L C 3.014 179.849 176.870 -0.058 0.000 1.092 179 L CA 0.911 55.692 54.840 -0.099 0.000 0.759 179 L CB -0.411 41.546 42.059 -0.169 0.000 0.903 179 L HN 0.459 nan 8.230 nan 0.000 0.435 180 A N 0.010 122.812 122.820 -0.030 0.000 1.897 180 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 180 A C 2.373 179.948 177.584 -0.015 0.000 1.181 180 A CA 1.007 53.037 52.037 -0.012 0.000 0.620 180 A CB -0.343 18.664 19.000 0.011 0.000 0.821 180 A HN 0.273 nan 8.150 nan 0.000 0.443 181 R N 0.440 120.932 120.500 -0.013 0.000 2.096 181 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 181 R C 1.399 177.688 176.300 -0.019 0.000 1.127 181 R CA 1.584 57.677 56.100 -0.012 0.000 0.968 181 R CB -0.425 29.870 30.300 -0.009 0.000 0.861 181 R HN 0.791 nan 8.270 nan 0.000 0.440 182 N N 0.500 119.184 118.700 -0.027 0.000 2.449 182 N HA -0.070 4.670 4.740 -0.001 0.000 0.191 182 N C -0.058 175.435 175.510 -0.029 0.000 1.161 182 N CA 0.312 53.344 53.050 -0.029 0.000 0.863 182 N CB 0.358 38.823 38.487 -0.037 0.000 0.980 182 N HN -0.053 nan 8.380 nan 0.000 0.458 183 K N -1.874 118.509 120.400 -0.027 0.000 3.587 183 K HA -0.188 4.132 4.320 -0.001 0.000 0.294 183 K C 1.035 177.619 176.600 -0.027 0.000 1.279 183 K CA 1.067 57.340 56.287 -0.024 0.000 1.004 183 K CB -2.344 30.144 32.500 -0.020 0.000 1.276 183 K HN 0.294 nan 8.250 nan 0.000 0.459 184 S N 0.453 116.128 115.700 -0.041 0.000 2.370 184 S HA -0.129 4.340 4.470 -0.001 0.000 0.226 184 S C 0.952 175.530 174.600 -0.036 0.000 1.033 184 S CA 1.147 59.317 58.200 -0.050 0.000 1.011 184 S CB -0.039 63.107 63.200 -0.089 0.000 0.852 184 S HN 0.336 nan 8.310 nan 0.000 0.457 185 L N 2.998 124.201 121.223 -0.033 0.000 2.262 185 L HA 0.466 4.805 4.340 -0.001 0.000 0.288 185 L C -0.584 176.291 176.870 0.008 0.000 1.035 185 L CA -0.486 54.353 54.840 -0.002 0.000 0.820 185 L CB 0.546 42.607 42.059 0.004 0.000 1.204 185 L HN -0.087 nan 8.230 nan 0.000 0.424 186 N N 4.950 123.663 118.700 0.022 0.000 2.406 186 N HA 0.196 4.936 4.740 -0.001 0.000 0.251 186 N C 0.081 175.596 175.510 0.008 0.000 1.069 186 N CA -0.021 53.034 53.050 0.008 0.000 0.947 186 N CB 0.637 39.145 38.487 0.035 0.000 1.111 186 N HN 0.752 nan 8.380 nan 0.000 0.497 187 L N 3.108 124.314 121.223 -0.029 0.000 2.700 187 L HA 0.218 4.557 4.340 -0.001 0.000 0.234 187 L C 1.230 178.038 176.870 -0.103 0.000 1.156 187 L CA 0.049 54.876 54.840 -0.023 0.000 0.946 187 L CB 0.087 42.149 42.059 0.006 0.000 1.216 187 L HN 0.396 nan 8.230 nan 0.000 0.493 188 K N -0.376 119.885 120.400 -0.232 0.000 2.551 188 K HA 0.037 4.357 4.320 -0.001 0.000 0.192 188 K C 0.526 176.838 176.600 -0.481 0.000 1.027 188 K CA 0.440 56.505 56.287 -0.368 0.000 1.059 188 K CB 0.070 32.312 32.500 -0.430 0.000 0.831 188 K HN 0.386 nan 8.250 nan 0.000 0.508 189 H N -0.228 118.831 119.070 -0.018 0.000 3.078 189 H HA 0.165 4.720 4.556 -0.001 0.000 0.263 189 H C 0.104 175.434 175.328 0.002 0.000 1.177 189 H CA -0.464 55.580 56.048 -0.007 0.000 1.128 189 H CB 0.691 30.460 29.762 0.012 0.000 1.623 189 H HN -0.022 nan 8.280 nan 0.000 0.592 190 I N 2.116 122.731 120.570 0.075 0.000 2.598 190 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 190 I C 1.141 177.268 176.117 0.016 0.000 1.140 190 I CA 0.468 61.813 61.300 0.075 0.000 1.420 190 I CB 0.956 39.011 38.000 0.091 0.000 1.387 190 I HN -0.019 nan 8.210 nan 0.000 0.553 191 K N 5.295 125.688 120.400 -0.013 0.000 2.373 191 K HA 0.207 4.527 4.320 -0.001 0.000 0.200 191 K C -0.132 176.129 176.600 -0.565 0.000 1.054 191 K CA 0.234 56.376 56.287 -0.241 0.000 1.065 191 K CB 0.604 32.949 32.500 -0.258 0.000 0.886 191 K HN 0.534 nan 8.250 nan 0.000 0.546 192 H N -0.676 118.472 119.070 0.129 0.000 3.096 192 H HA 0.208 4.763 4.556 -0.001 0.000 0.335 192 H C -1.560 173.886 175.328 0.196 0.000 0.990 192 H CA -0.716 55.426 56.048 0.157 0.000 1.393 192 H CB 0.936 30.780 29.762 0.137 0.000 1.742 192 H HN -0.119 nan 8.280 nan 0.000 0.501 193 F N 4.684 124.718 119.950 0.140 0.000 2.375 193 F HA 0.508 5.034 4.527 -0.002 0.000 0.361 193 F C -0.863 174.988 175.800 0.085 0.000 1.117 193 F CA -0.548 57.518 58.000 0.110 0.000 1.037 193 F CB 0.447 39.538 39.000 0.151 0.000 1.192 193 F HN 0.360 nan 8.300 nan 0.000 0.452 194 I N 6.907 127.365 120.570 -0.186 0.000 2.545 194 I HA 0.411 4.580 4.170 -0.001 0.000 0.292 194 I C -1.140 174.775 176.117 -0.337 0.000 1.040 194 I CA -0.862 60.317 61.300 -0.203 0.000 1.068 194 I CB 2.178 39.986 38.000 -0.319 0.000 1.251 194 I HN 0.398 nan 8.210 nan 0.000 0.424 195 L N 4.784 125.885 121.223 -0.204 0.000 2.381 195 L HA 0.527 4.866 4.340 -0.001 0.000 0.274 195 L C -1.151 175.694 176.870 -0.041 0.000 0.988 195 L CA -0.570 54.177 54.840 -0.155 0.000 0.824 195 L CB 2.066 44.054 42.059 -0.118 0.000 1.263 195 L HN 0.493 nan 8.230 nan 0.000 0.410 196 D N 2.160 122.551 120.400 -0.016 0.000 2.252 196 D HA 0.267 4.906 4.640 -0.001 0.000 0.245 196 D C -0.088 176.288 176.300 0.127 0.000 1.009 196 D CA -0.071 53.996 54.000 0.112 0.000 0.870 196 D CB 1.555 42.435 40.800 0.132 0.000 1.251 196 D HN 0.587 nan 8.370 nan 0.000 0.460 197 E N 1.054 121.344 120.200 0.150 0.000 2.513 197 E HA -0.275 4.074 4.350 -0.001 0.000 0.257 197 E C 1.333 177.973 176.600 0.067 0.000 1.098 197 E CA 0.516 56.988 56.400 0.120 0.000 0.752 197 E CB -2.086 27.713 29.700 0.165 0.000 1.324 197 E HN 0.653 nan 8.360 nan 0.000 0.403 198 C N -0.488 118.846 119.300 0.056 0.000 2.411 198 C HA -0.209 4.251 4.460 -0.001 0.000 0.279 198 C C 2.365 177.348 174.990 -0.012 0.000 1.288 198 C CA 1.193 60.215 59.018 0.006 0.000 1.764 198 C CB -0.568 27.167 27.740 -0.009 0.000 1.974 198 C HN 0.677 nan 8.230 nan 0.000 0.498 199 D N 1.240 121.641 120.400 0.001 0.000 2.144 199 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 199 D C 1.753 178.017 176.300 -0.061 0.000 0.978 199 D CA 1.270 55.263 54.000 -0.012 0.000 0.833 199 D CB -0.490 40.317 40.800 0.010 0.000 0.961 199 D HN 0.396 nan 8.370 nan 0.000 0.470 200 K N 0.166 120.495 120.400 -0.120 0.000 2.148 200 K HA 0.034 4.353 4.320 -0.001 0.000 0.204 200 K C 2.325 178.749 176.600 -0.294 0.000 1.050 200 K CA 0.606 56.714 56.287 -0.298 0.000 0.942 200 K CB -0.281 31.876 32.500 -0.572 0.000 0.724 200 K HN 0.386 nan 8.250 nan 0.000 0.446 201 M N 0.246 119.760 119.600 -0.144 0.000 2.134 201 M HA -0.039 4.440 4.480 -0.001 0.000 0.262 201 M C 2.144 178.433 176.300 -0.019 0.000 1.076 201 M CA 1.388 56.665 55.300 -0.038 0.000 1.143 201 M CB -0.367 32.237 32.600 0.006 0.000 1.346 201 M HN -0.051 nan 8.290 nan 0.000 0.421 202 L N -0.217 120.993 121.223 -0.022 0.000 2.376 202 L HA -0.104 4.236 4.340 -0.001 0.000 0.219 202 L C 2.299 179.178 176.870 0.016 0.000 1.133 202 L CA 0.709 55.554 54.840 0.009 0.000 0.816 202 L CB -0.643 41.426 42.059 0.016 0.000 0.933 202 L HN 0.410 nan 8.230 nan 0.000 0.449 203 E N 0.643 120.837 120.200 -0.010 0.000 2.106 203 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 203 E C 0.537 177.138 176.600 0.002 0.000 0.984 203 E CA 0.652 57.046 56.400 -0.009 0.000 0.806 203 E CB 0.238 29.917 29.700 -0.035 0.000 0.750 203 E HN 0.506 nan 8.360 nan 0.000 0.458 204 Q N 1.306 121.108 119.800 0.003 0.000 2.314 204 Q HA 0.045 4.384 4.340 -0.001 0.000 0.257 204 Q C 0.906 176.924 176.000 0.030 0.000 0.975 204 Q CA -0.519 55.296 55.803 0.021 0.000 0.933 204 Q CB 1.505 30.263 28.738 0.034 0.000 1.195 204 Q HN 0.228 nan 8.270 nan 0.000 0.426 205 L N 4.278 125.518 121.223 0.029 0.000 2.021 205 L HA -0.251 4.088 4.340 -0.001 0.000 0.215 205 L C 1.748 178.641 176.870 0.038 0.000 1.074 205 L CA 2.409 57.268 54.840 0.033 0.000 0.760 205 L CB -0.777 41.297 42.059 0.026 0.000 0.889 205 L HN 0.872 nan 8.230 nan 0.000 0.433 206 D N -1.151 119.270 120.400 0.036 0.000 2.117 206 D HA -0.289 4.350 4.640 -0.001 0.000 0.198 206 D C 2.124 178.449 176.300 0.043 0.000 0.982 206 D CA 1.292 55.313 54.000 0.036 0.000 0.828 206 D CB -0.520 40.298 40.800 0.031 0.000 0.967 206 D HN 0.328 nan 8.370 nan 0.000 0.464 207 M N 0.452 120.079 119.600 0.046 0.000 2.175 207 M HA -0.033 4.446 4.480 -0.001 0.000 0.264 207 M C 2.382 178.716 176.300 0.058 0.000 1.063 207 M CA 1.091 56.421 55.300 0.049 0.000 1.119 207 M CB -0.141 32.493 32.600 0.057 0.000 1.377 207 M HN -0.084 nan 8.290 nan 0.000 0.415 208 R N -0.469 120.068 120.500 0.062 0.000 2.073 208 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 208 R C 2.143 178.513 176.300 0.116 0.000 1.134 208 R CA 1.422 57.576 56.100 0.090 0.000 0.952 208 R CB -0.156 30.198 30.300 0.090 0.000 0.850 208 R HN 0.259 nan 8.270 nan 0.000 0.433 209 R N 0.826 121.379 120.500 0.087 0.000 2.105 209 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 209 R C 1.725 178.084 176.300 0.098 0.000 1.135 209 R CA 1.541 57.693 56.100 0.085 0.000 0.967 209 R CB -0.644 29.690 30.300 0.057 0.000 0.861 209 R HN 0.395 nan 8.270 nan 0.000 0.442 210 D N 0.087 120.538 120.400 0.084 0.000 2.097 210 D HA -0.098 4.541 4.640 -0.001 0.000 0.195 210 D C 2.043 178.421 176.300 0.130 0.000 0.989 210 D CA 0.854 54.905 54.000 0.084 0.000 0.827 210 D CB -0.205 40.628 40.800 0.054 0.000 0.966 210 D HN -0.038 nan 8.370 nan 0.000 0.456 211 V N 0.880 120.880 119.914 0.143 0.000 2.343 211 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 211 V C 2.414 178.708 176.094 0.333 0.000 1.051 211 V CA 1.632 64.060 62.300 0.213 0.000 1.036 211 V CB -0.516 31.376 31.823 0.116 0.000 0.654 211 V HN 0.218 nan 8.190 nan 0.000 0.451 212 Q N -0.492 119.492 119.800 0.306 0.000 2.119 212 Q HA -0.243 4.096 4.340 -0.001 0.000 0.201 212 Q C 2.339 178.499 176.000 0.268 0.000 0.972 212 Q CA 1.756 57.758 55.803 0.332 0.000 0.847 212 Q CB -0.141 28.716 28.738 0.197 0.000 0.903 212 Q HN 0.709 nan 8.270 nan 0.000 0.433 213 E N 0.662 120.978 120.200 0.193 0.000 2.106 213 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 213 E C 1.872 178.569 176.600 0.161 0.000 0.984 213 E CA 0.634 57.120 56.400 0.144 0.000 0.806 213 E CB 0.065 29.823 29.700 0.097 0.000 0.750 213 E HN 0.325 nan 8.360 nan 0.000 0.458 214 I N 0.371 121.067 120.570 0.210 0.000 2.179 214 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 214 I C 2.260 178.535 176.117 0.264 0.000 1.088 214 I CA 0.885 62.322 61.300 0.228 0.000 1.357 214 I CB -0.349 37.819 38.000 0.280 0.000 1.051 214 I HN 0.173 nan 8.210 nan 0.000 0.409 215 F N 1.971 122.015 119.950 0.157 0.000 2.091 215 F HA -0.296 4.230 4.527 -0.001 0.000 0.299 215 F C 2.754 178.508 175.800 -0.077 0.000 1.103 215 F CA 1.843 59.777 58.000 -0.112 0.000 1.228 215 F CB -0.332 38.587 39.000 -0.134 0.000 0.984 215 F HN -0.122 nan 8.300 nan 0.000 0.477 216 R N 0.080 120.674 120.500 0.156 0.000 2.200 216 R HA -0.185 4.154 4.340 -0.001 0.000 0.234 216 R C 1.843 178.089 176.300 -0.091 0.000 1.127 216 R CA 1.722 57.847 56.100 0.042 0.000 0.989 216 R CB -0.279 30.081 30.300 0.100 0.000 0.869 216 R HN 0.393 nan 8.270 nan 0.000 0.459 217 M N 0.242 119.797 119.600 -0.075 0.000 2.556 217 M HA 0.014 4.493 4.480 -0.001 0.000 0.245 217 M C 0.603 176.806 176.300 -0.161 0.000 1.128 217 M CA 0.467 55.711 55.300 -0.093 0.000 1.069 217 M CB 0.517 33.100 32.600 -0.029 0.000 1.469 217 M HN 0.088 nan 8.290 nan 0.000 0.494 218 T N -1.494 112.911 114.554 -0.247 0.000 2.902 218 T HA 0.477 4.826 4.350 -0.001 0.000 0.280 218 T C -2.660 171.815 174.700 -0.376 0.000 0.992 218 T CA -1.938 59.999 62.100 -0.272 0.000 1.015 218 T CB 0.919 69.628 68.868 -0.265 0.000 1.044 218 T HN -0.150 nan 8.240 nan 0.000 0.520 219 P HA 0.215 nan 4.420 nan 0.000 0.271 219 P C 0.773 177.893 177.300 -0.299 0.000 1.218 219 P CA -0.369 62.553 63.100 -0.296 0.000 0.780 219 P CB 0.336 31.940 31.700 -0.160 0.000 0.901 220 H N 0.454 119.435 119.070 -0.149 0.000 2.357 220 H HA -0.091 4.465 4.556 -0.001 0.000 0.301 220 H C 0.571 175.845 175.328 -0.091 0.000 1.082 220 H CA 1.169 57.141 56.048 -0.127 0.000 1.342 220 H CB -0.199 29.518 29.762 -0.074 0.000 1.389 220 H HN 0.436 nan 8.280 nan 0.000 0.511 221 E N 2.069 122.296 120.200 0.046 0.000 1.858 221 E HA 0.147 4.496 4.350 -0.001 0.000 0.267 221 E C -0.398 176.181 176.600 -0.034 0.000 1.215 221 E CA -0.231 56.176 56.400 0.012 0.000 0.952 221 E CB -0.302 29.404 29.700 0.010 0.000 1.058 221 E HN 0.500 nan 8.360 nan 0.000 0.407 222 K N 2.032 122.412 120.400 -0.033 0.000 2.578 222 K HA 0.317 4.636 4.320 -0.001 0.000 0.287 222 K C -1.073 175.519 176.600 -0.014 0.000 1.010 222 K CA -1.127 55.118 56.287 -0.071 0.000 0.889 222 K CB 0.845 33.299 32.500 -0.076 0.000 1.514 222 K HN 0.214 nan 8.250 nan 0.000 0.424 223 Q N 1.667 121.448 119.800 -0.031 0.000 2.257 223 Q HA 0.438 4.777 4.340 -0.001 0.000 0.255 223 Q C -1.435 174.681 176.000 0.193 0.000 0.920 223 Q CA -0.834 55.026 55.803 0.094 0.000 0.927 223 Q CB 1.723 30.562 28.738 0.169 0.000 1.229 223 Q HN 0.475 nan 8.270 nan 0.000 0.433 224 V N 5.476 125.513 119.914 0.205 0.000 2.540 224 V HA 0.544 4.663 4.120 -0.001 0.000 0.302 224 V C -0.350 175.849 176.094 0.175 0.000 1.035 224 V CA -0.556 61.906 62.300 0.269 0.000 0.873 224 V CB 1.705 33.707 31.823 0.298 0.000 0.992 224 V HN 0.905 nan 8.190 nan 0.000 0.428 225 M N 5.622 125.318 119.600 0.159 0.000 2.386 225 M HA 0.644 5.123 4.480 -0.001 0.000 0.293 225 M C -1.224 175.035 176.300 -0.068 0.000 1.120 225 M CA -0.318 54.992 55.300 0.016 0.000 0.909 225 M CB 2.630 35.331 32.600 0.170 0.000 1.661 225 M HN 0.484 nan 8.290 nan 0.000 0.452 226 M N 2.664 122.066 119.600 -0.329 0.000 2.393 226 M HA 0.658 5.137 4.480 -0.001 0.000 0.299 226 M C -1.663 174.334 176.300 -0.504 0.000 1.103 226 M CA -0.353 54.807 55.300 -0.234 0.000 0.910 226 M CB 2.307 34.835 32.600 -0.120 0.000 1.659 226 M HN 0.489 nan 8.290 nan 0.000 0.445 227 F N 0.155 120.103 119.950 -0.002 0.000 2.588 227 F HA 0.821 5.348 4.527 -0.001 0.000 0.314 227 F C 0.072 175.908 175.800 0.060 0.000 1.069 227 F CA -0.778 57.255 58.000 0.054 0.000 0.931 227 F CB 2.262 41.342 39.000 0.132 0.000 1.260 227 F HN 0.542 nan 8.300 nan 0.000 0.465 228 S N -0.254 115.598 115.700 0.252 0.000 2.597 228 S HA 0.611 5.081 4.470 -0.001 0.000 0.274 228 S C -0.047 174.647 174.600 0.157 0.000 1.132 228 S CA 0.049 58.355 58.200 0.176 0.000 0.835 228 S CB 1.151 64.422 63.200 0.118 0.000 1.092 228 S HN 0.936 nan 8.310 nan 0.000 0.457 229 A N 1.484 124.381 122.820 0.129 0.000 2.067 229 A HA 0.348 4.667 4.320 -0.001 0.000 0.217 229 A C 0.919 178.563 177.584 0.100 0.000 1.156 229 A CA 1.484 53.587 52.037 0.111 0.000 0.683 229 A CB -0.518 18.538 19.000 0.093 0.000 0.808 229 A HN 1.500 nan 8.150 nan 0.000 0.455 230 T N -2.164 112.446 114.554 0.094 0.000 3.143 230 T HA 0.617 4.966 4.350 -0.001 0.000 0.312 230 T C -1.023 173.724 174.700 0.079 0.000 0.986 230 T CA -0.440 61.708 62.100 0.081 0.000 1.024 230 T CB 0.784 69.686 68.868 0.056 0.000 1.030 230 T HN 0.071 nan 8.240 nan 0.000 0.448 231 L N 3.720 125.000 121.223 0.095 0.000 2.353 231 L HA 0.499 4.839 4.340 -0.001 0.000 0.270 231 L C 0.909 177.794 176.870 0.025 0.000 1.003 231 L CA -0.926 53.965 54.840 0.085 0.000 0.862 231 L CB 1.630 43.795 42.059 0.177 0.000 1.221 231 L HN 0.975 nan 8.230 nan 0.000 0.430 232 S N 1.939 117.643 115.700 0.007 0.000 2.596 232 S HA 0.185 4.654 4.470 -0.001 0.000 0.260 232 S C 1.085 175.655 174.600 -0.051 0.000 1.336 232 S CA -0.574 57.614 58.200 -0.021 0.000 0.993 232 S CB 1.134 64.327 63.200 -0.011 0.000 0.923 232 S HN 0.469 nan 8.310 nan 0.000 0.567 233 K N 0.822 121.181 120.400 -0.069 0.000 2.211 233 K HA -0.044 4.275 4.320 -0.001 0.000 0.203 233 K C 1.956 178.523 176.600 -0.056 0.000 1.050 233 K CA 1.395 57.627 56.287 -0.091 0.000 0.945 233 K CB -0.454 31.994 32.500 -0.087 0.000 0.732 233 K HN 0.872 nan 8.250 nan 0.000 0.451 234 E N 0.586 120.766 120.200 -0.034 0.000 2.216 234 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 234 E C 1.771 178.367 176.600 -0.006 0.000 0.988 234 E CA 0.343 56.732 56.400 -0.019 0.000 0.834 234 E CB 0.150 29.843 29.700 -0.013 0.000 0.772 234 E HN 0.193 nan 8.360 nan 0.000 0.479 235 I N 0.098 120.668 120.570 -0.000 0.000 3.603 235 I HA -0.036 4.133 4.170 -0.001 0.000 0.297 235 I C 1.939 178.077 176.117 0.035 0.000 1.269 235 I CA 0.073 61.385 61.300 0.019 0.000 1.361 235 I CB 0.079 38.091 38.000 0.021 0.000 1.063 235 I HN 0.024 nan 8.210 nan 0.000 0.448 236 R N 1.189 121.702 120.500 0.021 0.000 2.083 236 R HA -0.136 4.204 4.340 -0.001 0.000 0.237 236 R C -0.566 175.768 176.300 0.057 0.000 1.137 236 R CA 1.677 57.807 56.100 0.050 0.000 0.951 236 R CB -1.713 28.582 30.300 -0.008 0.000 0.851 236 R HN 0.352 nan 8.270 nan 0.000 0.434 237 P HA -0.090 nan 4.420 nan 0.000 0.218 237 P C 1.258 178.579 177.300 0.035 0.000 1.149 237 P CA 0.980 64.094 63.100 0.023 0.000 0.817 237 P CB 0.100 31.800 31.700 0.000 0.000 0.785 238 V N -1.010 118.936 119.914 0.052 0.000 2.515 238 V HA -0.242 3.878 4.120 -0.001 0.000 0.250 238 V C 2.408 178.625 176.094 0.205 0.000 1.058 238 V CA 1.739 64.094 62.300 0.092 0.000 1.064 238 V CB -1.382 30.499 31.823 0.096 0.000 0.675 238 V HN 0.216 nan 8.190 nan 0.000 0.461 239 C N -0.292 119.106 119.300 0.163 0.000 2.466 239 C HA -0.072 4.387 4.460 -0.001 0.000 0.278 239 C C 2.805 177.928 174.990 0.221 0.000 1.288 239 C CA 0.551 59.679 59.018 0.183 0.000 1.722 239 C CB -1.092 26.702 27.740 0.090 0.000 2.017 239 C HN 0.480 nan 8.230 nan 0.000 0.488 240 R N 0.974 121.551 120.500 0.129 0.000 2.237 240 R HA -0.077 4.263 4.340 -0.001 0.000 0.219 240 R C 1.954 178.275 176.300 0.035 0.000 1.080 240 R CA 0.791 56.942 56.100 0.084 0.000 0.995 240 R CB -0.184 30.151 30.300 0.058 0.000 0.875 240 R HN 0.615 nan 8.270 nan 0.000 0.462 241 K N -0.319 120.069 120.400 -0.020 0.000 2.362 241 K HA -0.083 4.237 4.320 -0.001 0.000 0.200 241 K C 0.844 177.202 176.600 -0.404 0.000 1.046 241 K CA 0.972 57.120 56.287 -0.232 0.000 0.952 241 K CB 0.100 32.380 32.500 -0.366 0.000 0.753 241 K HN 0.132 nan 8.250 nan 0.000 0.466 242 F N 0.063 119.861 119.950 -0.253 0.000 2.727 242 F HA 0.228 4.754 4.527 -0.001 0.000 0.302 242 F C 0.810 176.531 175.800 -0.132 0.000 1.097 242 F CA -0.039 57.691 58.000 -0.450 0.000 1.330 242 F CB 0.032 38.676 39.000 -0.593 0.000 1.084 242 F HN -0.147 nan 8.300 nan 0.000 0.578 243 M N -0.532 119.129 119.600 0.101 0.000 2.777 243 M HA 0.415 4.894 4.480 -0.001 0.000 0.307 243 M C -0.738 175.600 176.300 0.063 0.000 1.228 243 M CA -0.561 54.801 55.300 0.104 0.000 0.871 243 M CB 1.852 34.503 32.600 0.086 0.000 1.721 243 M HN -0.195 nan 8.290 nan 0.000 0.487 244 Q N 1.056 120.893 119.800 0.062 0.000 2.339 244 Q HA 0.193 4.532 4.340 -0.001 0.000 0.268 244 Q C -1.258 174.760 176.000 0.030 0.000 1.027 244 Q CA -0.561 55.265 55.803 0.038 0.000 0.759 244 Q CB 1.306 30.068 28.738 0.040 0.000 1.244 244 Q HN 0.676 nan 8.270 nan 0.000 0.464 245 D N 3.043 123.456 120.400 0.021 0.000 2.829 245 D HA -0.145 4.494 4.640 -0.001 0.000 0.219 245 D C -2.170 174.141 176.300 0.018 0.000 1.239 245 D CA 0.203 54.214 54.000 0.018 0.000 0.685 245 D CB 0.144 40.953 40.800 0.014 0.000 0.950 245 D HN 0.270 nan 8.370 nan 0.000 0.398 246 P HA 0.099 nan 4.420 nan 0.000 0.276 246 P C 0.116 177.407 177.300 -0.014 0.000 1.244 246 P CA -0.768 62.335 63.100 0.004 0.000 0.801 246 P CB 0.839 32.539 31.700 0.000 0.000 1.006 247 M N 1.529 121.108 119.600 -0.035 0.000 2.211 247 M HA 0.184 4.663 4.480 -0.001 0.000 0.356 247 M C -0.424 175.805 176.300 -0.119 0.000 1.216 247 M CA 0.298 55.565 55.300 -0.055 0.000 1.134 247 M CB 0.362 32.931 32.600 -0.052 0.000 1.564 247 M HN 0.298 nan 8.290 nan 0.000 0.463 248 E N 5.162 125.275 120.200 -0.145 0.000 2.222 248 E HA 0.589 4.939 4.350 -0.001 0.000 0.267 248 E C -1.334 174.987 176.600 -0.465 0.000 0.884 248 E CA -0.695 55.500 56.400 -0.342 0.000 0.764 248 E CB 3.090 32.680 29.700 -0.183 0.000 1.169 248 E HN 0.748 nan 8.360 nan 0.000 0.413 249 I N 2.879 122.988 120.570 -0.768 0.000 2.548 249 I HA 0.358 4.527 4.170 -0.001 0.000 0.287 249 I C -1.852 173.841 176.117 -0.706 0.000 1.103 249 I CA -0.726 60.264 61.300 -0.518 0.000 1.049 249 I CB 0.839 38.706 38.000 -0.222 0.000 1.232 249 I HN 0.482 nan 8.210 nan 0.000 0.429 250 F N 7.678 127.641 119.950 0.021 0.000 2.513 250 F HA 0.576 5.102 4.527 -0.001 0.000 0.358 250 F C -0.087 175.732 175.800 0.031 0.000 1.118 250 F CA -0.717 57.297 58.000 0.024 0.000 1.037 250 F CB 1.448 40.457 39.000 0.016 0.000 1.276 250 F HN 0.215 nan 8.300 nan 0.000 0.446 251 V N 0.000 120.012 119.914 0.164 0.000 2.409 251 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 251 V CA 0.000 62.371 62.300 0.119 0.000 1.235 251 V CB 0.000 31.874 31.823 0.085 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556