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 2w3d_1_A DATA FIRST_RESID 58 DATA SEQUENCE GAXDPDLEAT LRAIVHSATS LVDARYGAXE VHDRQHRVLH FVYEGIDEET DATA SEQUENCE VRRIGHLPKG LGVIGLLIED PKPLRLDDVS AHPASIGFPP YHPPXRTFLG DATA SEQUENCE VPVRVRDESF GTLYLTDKTN GQPFSDDDEV LVQALAAAAG IAVANARL 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 58 G C 0.000 175.008 174.900 0.180 0.000 0.946 58 G CA 0.000 45.162 45.100 0.103 0.000 0.502 62 P HA -0.069 nan 4.420 nan 0.000 0.216 62 P C 0.611 177.876 177.300 -0.059 0.000 1.150 62 P CA 0.802 63.868 63.100 -0.056 0.000 0.837 62 P CB 0.235 31.910 31.700 -0.042 0.000 0.786 63 D N -0.911 119.457 120.400 -0.053 0.000 2.117 63 D HA -0.104 4.536 4.640 0.000 0.000 0.198 63 D C 1.904 178.166 176.300 -0.063 0.000 0.982 63 D CA 0.858 54.826 54.000 -0.053 0.000 0.828 63 D CB -0.565 40.208 40.800 -0.045 0.000 0.967 63 D HN 0.066 nan 8.370 nan 0.000 0.464 64 L N 1.518 122.699 121.223 -0.070 0.000 2.017 64 L HA -0.153 4.187 4.340 0.000 0.000 0.208 64 L C 2.257 179.071 176.870 -0.093 0.000 1.073 64 L CA 1.807 56.598 54.840 -0.082 0.000 0.745 64 L CB -0.574 41.433 42.059 -0.086 0.000 0.894 64 L HN -0.071 nan 8.230 nan 0.000 0.432 65 E N -0.448 119.689 120.200 -0.105 0.000 2.038 65 E HA -0.259 4.091 4.350 0.000 0.000 0.195 65 E C 2.109 178.650 176.600 -0.097 0.000 1.000 65 E CA 1.605 57.936 56.400 -0.115 0.000 0.803 65 E CB -0.321 29.308 29.700 -0.118 0.000 0.750 65 E HN 0.564 nan 8.360 nan 0.000 0.448 66 A N -0.037 122.733 122.820 -0.083 0.000 1.908 66 A HA -0.197 4.123 4.320 0.000 0.000 0.218 66 A C 2.447 179.989 177.584 -0.069 0.000 1.181 66 A CA 2.167 54.160 52.037 -0.075 0.000 0.627 66 A CB -1.083 17.878 19.000 -0.064 0.000 0.818 66 A HN 0.403 nan 8.150 nan 0.000 0.445 67 T N 0.447 114.961 114.554 -0.066 0.000 2.737 67 T HA -0.057 4.293 4.350 0.000 0.000 0.265 67 T C 1.810 176.473 174.700 -0.061 0.000 1.038 67 T CA 1.428 63.493 62.100 -0.059 0.000 1.144 67 T CB -0.354 68.478 68.868 -0.061 0.000 0.866 67 T HN 0.371 nan 8.240 nan 0.000 0.434 68 L N 0.361 121.541 121.223 -0.072 0.000 2.093 68 L HA -0.041 4.300 4.340 0.000 0.000 0.208 68 L C 2.887 179.709 176.870 -0.079 0.000 1.085 68 L CA 1.282 56.077 54.840 -0.074 0.000 0.755 68 L CB -0.504 41.508 42.059 -0.078 0.000 0.904 68 L HN 0.175 nan 8.230 nan 0.000 0.435 69 R N 0.078 120.525 120.500 -0.088 0.000 2.096 69 R HA -0.114 4.226 4.340 0.000 0.000 0.235 69 R C 2.449 178.723 176.300 -0.043 0.000 1.127 69 R CA 1.267 57.313 56.100 -0.091 0.000 0.968 69 R CB -0.453 29.779 30.300 -0.114 0.000 0.861 69 R HN 0.335 nan 8.270 nan 0.000 0.440 70 A N 1.322 124.121 122.820 -0.036 0.000 1.902 70 A HA -0.136 4.184 4.320 0.000 0.000 0.217 70 A C 2.148 179.744 177.584 0.021 0.000 1.181 70 A CA 1.171 53.211 52.037 0.004 0.000 0.623 70 A CB -0.433 18.558 19.000 -0.015 0.000 0.818 70 A HN 0.169 nan 8.150 nan 0.000 0.443 71 I N -0.535 120.025 120.570 -0.017 0.000 2.179 71 I HA -0.207 3.963 4.170 0.000 0.000 0.242 71 I C 2.347 178.442 176.117 -0.037 0.000 1.088 71 I CA 1.116 62.398 61.300 -0.030 0.000 1.357 71 I CB -0.267 37.706 38.000 -0.044 0.000 1.051 71 I HN 0.155 nan 8.210 nan 0.000 0.409 72 V N 0.351 120.239 119.914 -0.043 0.000 2.343 72 V HA -0.335 3.785 4.120 0.000 0.000 0.247 72 V C 2.488 178.570 176.094 -0.020 0.000 1.051 72 V CA 2.343 64.609 62.300 -0.057 0.000 1.036 72 V CB -0.928 30.840 31.823 -0.091 0.000 0.654 72 V HN 0.497 nan 8.190 nan 0.000 0.451 73 H N 1.119 120.146 119.070 -0.071 0.000 2.353 73 H HA -0.134 4.422 4.556 0.000 0.000 0.300 73 H C 2.416 177.719 175.328 -0.041 0.000 1.090 73 H CA 1.993 58.009 56.048 -0.053 0.000 1.327 73 H CB -0.082 29.648 29.762 -0.054 0.000 1.383 73 H HN 0.544 nan 8.280 nan 0.000 0.508 74 S N -0.310 115.321 115.700 -0.115 0.000 2.395 74 S HA 0.018 4.488 4.470 0.000 0.000 0.225 74 S C 2.449 176.966 174.600 -0.137 0.000 1.027 74 S CA 0.525 58.632 58.200 -0.155 0.000 0.965 74 S CB -0.646 62.525 63.200 -0.049 0.000 0.812 74 S HN 0.538 nan 8.310 nan 0.000 0.482 75 A N 2.272 125.031 122.820 -0.101 0.000 1.865 75 A HA -0.086 4.234 4.320 0.000 0.000 0.217 75 A C 2.452 179.977 177.584 -0.097 0.000 1.191 75 A CA 2.405 54.386 52.037 -0.093 0.000 0.623 75 A CB -1.898 17.047 19.000 -0.092 0.000 0.826 75 A HN 0.567 nan 8.150 nan 0.000 0.444 76 T N -0.426 114.063 114.554 -0.108 0.000 2.607 76 T HA -0.195 4.155 4.350 0.000 0.000 0.267 76 T C 2.311 176.949 174.700 -0.103 0.000 1.049 76 T CA 2.062 64.113 62.100 -0.082 0.000 1.162 76 T CB -0.566 68.263 68.868 -0.064 0.000 0.863 76 T HN 0.580 nan 8.240 nan 0.000 0.424 77 S N 0.653 116.219 115.700 -0.222 0.000 2.356 77 S HA -0.011 4.459 4.470 0.000 0.000 0.223 77 S C 2.065 176.599 174.600 -0.110 0.000 1.032 77 S CA 0.997 59.071 58.200 -0.211 0.000 1.005 77 S CB -0.536 62.434 63.200 -0.385 0.000 0.867 77 S HN 0.427 nan 8.310 nan 0.000 0.449 78 L N 0.838 122.001 121.223 -0.100 0.000 2.217 78 L HA 0.057 4.397 4.340 0.000 0.000 0.211 78 L C 1.995 178.859 176.870 -0.011 0.000 1.107 78 L CA 0.634 55.443 54.840 -0.051 0.000 0.783 78 L CB -0.149 41.880 42.059 -0.050 0.000 0.919 78 L HN 0.249 nan 8.230 nan 0.000 0.442 79 V N -1.300 118.620 119.914 0.009 0.000 3.647 79 V HA -0.017 4.103 4.120 0.000 0.000 0.279 79 V C 0.200 176.374 176.094 0.134 0.000 1.314 79 V CA 0.280 62.633 62.300 0.089 0.000 1.125 79 V CB -0.433 31.441 31.823 0.085 0.000 0.907 79 V HN 0.461 nan 8.190 nan 0.000 0.434 80 D N 0.267 120.701 120.400 0.055 0.000 2.772 80 D HA -0.169 4.471 4.640 0.000 0.000 0.233 80 D C 0.464 176.802 176.300 0.064 0.000 1.143 80 D CA 1.044 55.062 54.000 0.030 0.000 0.700 80 D CB -0.986 39.816 40.800 0.003 0.000 1.076 80 D HN 0.579 nan 8.370 nan 0.000 0.430 81 A N -0.048 122.852 122.820 0.134 0.000 2.371 81 A HA 0.433 4.753 4.320 0.000 0.000 0.257 81 A C 1.438 179.035 177.584 0.022 0.000 1.089 81 A CA 0.106 52.257 52.037 0.188 0.000 0.794 81 A CB 1.000 20.156 19.000 0.260 0.000 1.029 81 A HN 0.149 nan 8.150 nan 0.000 0.488 82 R N 0.606 121.071 120.500 -0.058 0.000 2.090 82 R HA 0.014 4.354 4.340 0.000 0.000 0.228 82 R C -0.761 175.265 176.300 -0.455 0.000 1.110 82 R CA 1.519 57.413 56.100 -0.343 0.000 0.973 82 R CB -0.249 29.725 30.300 -0.543 0.000 0.869 82 R HN 0.698 nan 8.270 nan 0.000 0.440 83 Y N -1.837 118.534 120.300 0.119 0.000 2.462 83 Y HA 0.680 5.230 4.550 0.000 0.000 0.346 83 Y C 0.254 176.210 175.900 0.093 0.000 0.976 83 Y CA -0.984 57.182 58.100 0.111 0.000 1.044 83 Y CB 2.418 40.963 38.460 0.142 0.000 1.230 83 Y HN 0.078 nan 8.280 nan 0.000 0.455 84 G N 0.213 109.135 108.800 0.203 0.000 2.667 84 G HA2 0.822 4.782 3.960 0.000 0.000 0.298 84 G HA3 0.822 4.782 3.960 0.000 0.000 0.298 84 G C -1.690 173.178 174.900 -0.054 0.000 1.377 84 G CA -0.530 44.597 45.100 0.045 0.000 0.964 84 G HN 0.891 nan 8.290 nan 0.000 0.493 88 V N 2.943 123.026 119.914 0.282 0.000 2.427 88 V HA 0.356 4.476 4.120 0.000 0.000 0.286 88 V C -0.245 176.080 176.094 0.384 0.000 1.034 88 V CA -0.402 62.043 62.300 0.243 0.000 0.893 88 V CB 0.959 32.951 31.823 0.281 0.000 0.982 88 V HN 0.615 nan 8.190 nan 0.000 0.452 89 H N 1.882 121.078 119.070 0.210 0.000 2.533 89 H HA 0.387 4.943 4.556 0.000 0.000 0.343 89 H C -0.431 174.970 175.328 0.122 0.000 1.160 89 H CA -0.958 55.181 56.048 0.153 0.000 1.218 89 H CB 2.213 32.065 29.762 0.150 0.000 1.566 89 H HN 0.640 nan 8.280 nan 0.000 0.522 90 D N 0.234 120.745 120.400 0.185 0.000 2.403 90 D HA 0.197 4.837 4.640 0.000 0.000 0.278 90 D C 0.539 176.847 176.300 0.014 0.000 1.230 90 D CA -0.230 53.823 54.000 0.087 0.000 1.062 90 D CB 0.511 41.331 40.800 0.033 0.000 1.119 90 D HN 0.651 nan 8.370 nan 0.000 0.557 91 R N -0.509 119.965 120.500 -0.043 0.000 2.726 91 R HA 0.217 4.558 4.340 0.000 0.000 0.272 91 R C 0.564 176.755 176.300 -0.183 0.000 1.097 91 R CA 0.524 56.545 56.100 -0.133 0.000 1.198 91 R CB -1.379 28.864 30.300 -0.095 0.000 1.114 91 R HN 0.659 nan 8.270 nan 0.000 0.550 92 Q N 0.677 120.298 119.800 -0.298 0.000 2.408 92 Q HA -0.274 4.067 4.340 0.000 0.000 0.290 92 Q C -0.600 175.267 176.000 -0.221 0.000 1.221 92 Q CA 1.047 56.674 55.803 -0.293 0.000 0.895 92 Q CB -2.103 26.566 28.738 -0.116 0.000 1.241 92 Q HN 1.063 nan 8.270 nan 0.000 0.494 93 H N -3.092 115.943 119.070 -0.058 0.000 2.822 93 H HA -0.174 4.383 4.556 0.000 0.000 0.295 93 H C 0.431 175.513 175.328 -0.410 0.000 1.151 93 H CA 1.515 57.470 56.048 -0.155 0.000 1.151 93 H CB -1.245 28.457 29.762 -0.100 0.000 1.343 93 H HN 0.653 nan 8.280 nan 0.000 0.382 94 R N 1.034 121.431 120.500 -0.171 0.000 2.265 94 R HA 0.373 4.714 4.340 0.000 0.000 0.314 94 R C 0.030 176.253 176.300 -0.129 0.000 1.053 94 R CA -0.489 55.519 56.100 -0.154 0.000 0.931 94 R CB 0.802 31.060 30.300 -0.071 0.000 1.024 94 R HN -0.009 nan 8.270 nan 0.000 0.457 95 V N 6.799 126.644 119.914 -0.115 0.000 2.529 95 V HA -0.055 4.065 4.120 0.000 0.000 0.292 95 V C 0.834 176.962 176.094 0.056 0.000 1.028 95 V CA 0.273 62.621 62.300 0.080 0.000 1.074 95 V CB 1.085 32.966 31.823 0.096 0.000 0.958 95 V HN 0.811 nan 8.190 nan 0.000 0.481 96 L N 4.255 125.529 121.223 0.084 0.000 2.445 96 L HA 0.362 4.702 4.340 0.000 0.000 0.207 96 L C 0.696 177.327 176.870 -0.399 0.000 1.053 96 L CA 1.127 55.884 54.840 -0.139 0.000 0.841 96 L CB -0.034 41.974 42.059 -0.085 0.000 1.074 96 L HN 0.690 nan 8.230 nan 0.000 0.479 97 H N -2.295 116.897 119.070 0.203 0.000 2.895 97 H HA 0.411 4.967 4.556 0.000 0.000 0.373 97 H C -1.640 173.881 175.328 0.322 0.000 1.174 97 H CA -0.730 55.445 56.048 0.211 0.000 1.144 97 H CB 2.358 32.201 29.762 0.135 0.000 1.793 97 H HN -0.198 nan 8.280 nan 0.000 0.551 98 F N 1.798 121.901 119.950 0.255 0.000 2.562 98 F HA 0.419 4.946 4.527 0.000 0.000 0.319 98 F C -1.652 174.267 175.800 0.198 0.000 1.154 98 F CA -0.581 57.561 58.000 0.236 0.000 0.931 98 F CB 1.063 40.221 39.000 0.264 0.000 1.198 98 F HN 0.189 nan 8.300 nan 0.000 0.444 99 V N 7.387 127.083 119.914 -0.364 0.000 2.555 99 V HA 0.617 4.738 4.120 0.000 0.000 0.302 99 V C -1.221 174.505 176.094 -0.614 0.000 1.038 99 V CA -0.667 61.363 62.300 -0.450 0.000 0.887 99 V CB 1.673 33.349 31.823 -0.245 0.000 0.991 99 V HN 0.691 nan 8.190 nan 0.000 0.434 100 Y N 1.816 121.833 120.300 -0.473 0.000 2.638 100 Y HA 0.865 5.415 4.550 0.000 0.000 0.335 100 Y C -0.768 175.035 175.900 -0.161 0.000 1.155 100 Y CA -1.393 56.471 58.100 -0.394 0.000 1.046 100 Y CB 1.525 39.694 38.460 -0.486 0.000 1.303 100 Y HN 0.723 nan 8.280 nan 0.000 0.460 101 E N -0.020 120.277 120.200 0.161 0.000 2.412 101 E HA 0.596 4.946 4.350 0.000 0.000 0.279 101 E C 0.093 176.841 176.600 0.246 0.000 0.984 101 E CA -0.989 55.513 56.400 0.170 0.000 0.788 101 E CB 1.595 31.335 29.700 0.067 0.000 1.277 101 E HN 1.637 nan 8.360 nan 0.000 0.455 102 G N 1.126 110.056 108.800 0.216 0.000 2.238 102 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 102 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 102 G C 0.019 175.116 174.900 0.328 0.000 0.996 102 G CA 0.030 45.259 45.100 0.216 0.000 0.632 102 G HN 0.484 nan 8.290 nan 0.000 0.503 103 I N 3.268 124.025 120.570 0.312 0.000 2.359 103 I HA 0.294 4.464 4.170 0.000 0.000 0.294 103 I C 0.292 176.495 176.117 0.144 0.000 0.987 103 I CA -0.845 60.570 61.300 0.191 0.000 1.225 103 I CB 1.181 39.176 38.000 -0.009 0.000 1.366 103 I HN 0.366 nan 8.210 nan 0.000 0.466 104 D N 5.265 125.724 120.400 0.099 0.000 2.360 104 D HA -0.007 4.633 4.640 0.000 0.000 0.242 104 D C 0.510 176.846 176.300 0.060 0.000 1.184 104 D CA -0.399 53.646 54.000 0.075 0.000 0.930 104 D CB 1.674 42.505 40.800 0.051 0.000 1.161 104 D HN 0.619 nan 8.370 nan 0.000 0.447 105 E N -0.295 119.938 120.200 0.055 0.000 2.051 105 E HA -0.206 4.144 4.350 0.000 0.000 0.192 105 E C 1.643 178.251 176.600 0.014 0.000 0.991 105 E CA 0.954 57.383 56.400 0.049 0.000 0.799 105 E CB 0.199 29.922 29.700 0.039 0.000 0.748 105 E HN 0.397 nan 8.360 nan 0.000 0.449 106 E N -0.038 120.161 120.200 -0.002 0.000 2.070 106 E HA -0.176 4.175 4.350 0.000 0.000 0.197 106 E C 2.190 178.758 176.600 -0.054 0.000 1.004 106 E CA 1.613 57.995 56.400 -0.030 0.000 0.805 106 E CB -0.545 29.139 29.700 -0.027 0.000 0.744 106 E HN 0.281 nan 8.360 nan 0.000 0.451 107 T N 1.254 115.785 114.554 -0.038 0.000 2.720 107 T HA -0.119 4.231 4.350 0.000 0.000 0.268 107 T C 2.158 176.810 174.700 -0.079 0.000 1.037 107 T CA 1.370 63.437 62.100 -0.054 0.000 1.144 107 T CB -0.348 68.497 68.868 -0.038 0.000 0.864 107 T HN -0.027 nan 8.240 nan 0.000 0.444 108 V N 1.505 121.379 119.914 -0.067 0.000 2.332 108 V HA -0.218 3.902 4.120 0.000 0.000 0.248 108 V C 2.661 178.716 176.094 -0.066 0.000 1.055 108 V CA 1.677 63.932 62.300 -0.075 0.000 1.038 108 V CB -0.575 31.240 31.823 -0.013 0.000 0.651 108 V HN 0.406 nan 8.190 nan 0.000 0.450 109 R N -0.460 120.002 120.500 -0.063 0.000 2.096 109 R HA -0.130 4.210 4.340 0.000 0.000 0.235 109 R C 2.549 178.754 176.300 -0.160 0.000 1.127 109 R CA 1.447 57.494 56.100 -0.088 0.000 0.968 109 R CB -0.313 29.942 30.300 -0.075 0.000 0.861 109 R HN 0.509 nan 8.270 nan 0.000 0.440 110 R N 0.301 120.673 120.500 -0.213 0.000 2.073 110 R HA -0.031 4.309 4.340 0.000 0.000 0.229 110 R C 2.357 178.501 176.300 -0.259 0.000 1.120 110 R CA 1.177 57.026 56.100 -0.419 0.000 0.967 110 R CB -0.314 29.648 30.300 -0.564 0.000 0.862 110 R HN 0.216 nan 8.270 nan 0.000 0.436 111 I N -0.268 120.259 120.570 -0.072 0.000 2.163 111 I HA -0.228 3.942 4.170 0.000 0.000 0.243 111 I C 2.054 178.092 176.117 -0.132 0.000 1.085 111 I CA 1.573 62.899 61.300 0.042 0.000 1.347 111 I CB -0.549 37.472 38.000 0.034 0.000 1.044 111 I HN 0.487 nan 8.210 nan 0.000 0.408 112 G N 0.169 108.852 108.800 -0.196 0.000 4.655 112 G HA2 -0.299 3.662 3.960 0.000 0.000 0.220 112 G HA3 -0.299 3.662 3.960 0.000 0.000 0.220 112 G C 0.209 174.938 174.900 -0.285 0.000 1.403 112 G CA 0.438 45.339 45.100 -0.333 0.000 0.931 112 G HN 0.567 nan 8.290 nan 0.000 0.654 113 H N 0.986 120.083 119.070 0.045 0.000 2.487 113 H HA 0.734 5.290 4.556 0.000 0.000 0.333 113 H C 0.660 175.998 175.328 0.016 0.000 1.114 113 H CA -0.780 55.286 56.048 0.031 0.000 1.310 113 H CB 1.152 30.928 29.762 0.024 0.000 1.462 113 H HN 0.473 nan 8.280 nan 0.000 0.516 114 L N 3.598 124.891 121.223 0.116 0.000 2.399 114 L HA 0.305 4.645 4.340 0.000 0.000 0.266 114 L C -1.611 175.213 176.870 -0.076 0.000 1.114 114 L CA -2.086 52.761 54.840 0.012 0.000 0.804 114 L CB 0.504 42.598 42.059 0.058 0.000 1.146 114 L HN 0.567 nan 8.230 nan 0.000 0.451 115 P HA 0.086 nan 4.420 nan 0.000 0.269 115 P C -0.687 176.520 177.300 -0.157 0.000 1.209 115 P CA -0.247 62.713 63.100 -0.233 0.000 0.776 115 P CB 0.732 32.194 31.700 -0.396 0.000 0.876 116 K N 0.646 120.986 120.400 -0.099 0.000 2.404 116 K HA 0.231 4.551 4.320 0.000 0.000 0.194 116 K C 0.982 177.544 176.600 -0.064 0.000 1.023 116 K CA 0.401 56.644 56.287 -0.073 0.000 1.094 116 K CB -0.102 32.356 32.500 -0.070 0.000 0.841 116 K HN 0.810 nan 8.250 nan 0.000 0.523 117 G N 2.083 110.851 108.800 -0.054 0.000 2.248 117 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 117 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 117 G C -0.191 174.670 174.900 -0.066 0.000 1.082 117 G CA -0.178 44.915 45.100 -0.012 0.000 0.863 117 G HN 0.130 nan 8.290 nan 0.000 0.495 118 L N -0.705 120.457 121.223 -0.102 0.000 2.365 118 L HA 0.751 5.091 4.340 0.000 0.000 0.267 118 L C 1.680 178.449 176.870 -0.168 0.000 1.033 118 L CA 0.184 54.951 54.840 -0.122 0.000 0.802 118 L CB 1.215 43.204 42.059 -0.118 0.000 1.267 118 L HN 1.112 nan 8.230 nan 0.000 0.457 119 G N 0.173 108.872 108.800 -0.169 0.000 2.536 119 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 119 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 119 G C 0.728 175.475 174.900 -0.256 0.000 1.152 119 G CA 0.053 45.026 45.100 -0.211 0.000 0.970 119 G HN 0.406 nan 8.290 nan 0.000 0.549 120 V N 1.573 121.268 119.914 -0.364 0.000 2.287 120 V HA -0.187 3.933 4.120 0.000 0.000 0.248 120 V C 3.008 178.873 176.094 -0.381 0.000 1.053 120 V CA 2.480 64.486 62.300 -0.489 0.000 1.027 120 V CB -0.663 30.727 31.823 -0.722 0.000 0.646 120 V HN 0.575 nan 8.190 nan 0.000 0.447 121 I N 1.212 121.571 120.570 -0.352 0.000 2.248 121 I HA -0.208 3.962 4.170 0.000 0.000 0.248 121 I C 2.544 178.594 176.117 -0.111 0.000 1.107 121 I CA 2.014 63.169 61.300 -0.242 0.000 1.373 121 I CB -2.033 35.794 38.000 -0.287 0.000 1.055 121 I HN 0.394 nan 8.210 nan 0.000 0.418 122 G N 0.076 108.799 108.800 -0.128 0.000 2.598 122 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 122 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 122 G C 1.808 176.652 174.900 -0.094 0.000 1.131 122 G CA 0.031 45.076 45.100 -0.092 0.000 0.785 122 G HN 0.347 nan 8.290 nan 0.000 0.539 123 L N -0.073 121.081 121.223 -0.115 0.000 2.240 123 L HA 0.151 4.491 4.340 0.000 0.000 0.211 123 L C 2.622 179.464 176.870 -0.046 0.000 1.106 123 L CA 0.221 55.005 54.840 -0.093 0.000 0.793 123 L CB -0.097 41.877 42.059 -0.143 0.000 0.927 123 L HN 0.192 nan 8.230 nan 0.000 0.446 124 L N -0.893 120.320 121.223 -0.016 0.000 2.141 124 L HA -0.207 4.133 4.340 0.000 0.000 0.209 124 L C 2.309 179.182 176.870 0.006 0.000 1.094 124 L CA 0.755 55.611 54.840 0.027 0.000 0.763 124 L CB -0.375 41.731 42.059 0.079 0.000 0.908 124 L HN 0.249 nan 8.230 nan 0.000 0.437 125 I N -0.193 120.361 120.570 -0.027 0.000 2.296 125 I HA -0.173 3.997 4.170 0.000 0.000 0.242 125 I C 2.439 178.472 176.117 -0.141 0.000 1.087 125 I CA 1.218 62.454 61.300 -0.106 0.000 1.393 125 I CB -0.884 37.001 38.000 -0.191 0.000 1.093 125 I HN 0.266 nan 8.210 nan 0.000 0.421 126 E N 0.297 120.426 120.200 -0.118 0.000 2.085 126 E HA -0.226 4.124 4.350 0.000 0.000 0.194 126 E C 0.181 176.750 176.600 -0.051 0.000 0.994 126 E CA 1.154 57.500 56.400 -0.090 0.000 0.801 126 E CB 0.237 29.894 29.700 -0.072 0.000 0.743 126 E HN 0.189 nan 8.360 nan 0.000 0.453 127 D N -0.788 119.592 120.400 -0.033 0.000 2.404 127 D HA 0.166 4.806 4.640 0.000 0.000 0.267 127 D C -2.566 173.735 176.300 0.001 0.000 1.194 127 D CA -2.348 51.646 54.000 -0.010 0.000 0.910 127 D CB 1.170 41.970 40.800 0.000 0.000 1.090 127 D HN -0.151 nan 8.370 nan 0.000 0.511 128 P HA 0.028 nan 4.420 nan 0.000 0.251 128 P C -0.639 176.674 177.300 0.021 0.000 1.624 128 P CA 0.464 63.572 63.100 0.014 0.000 0.907 128 P CB -0.160 31.549 31.700 0.015 0.000 1.867 129 K N 0.398 120.813 120.400 0.024 0.000 2.400 129 K HA 0.524 4.844 4.320 0.000 0.000 0.246 129 K C -2.870 173.749 176.600 0.032 0.000 0.995 129 K CA -2.526 53.777 56.287 0.027 0.000 0.840 129 K CB 1.022 33.539 32.500 0.028 0.000 1.293 129 K HN -0.164 nan 8.250 nan 0.000 0.445 130 P HA 0.094 nan 4.420 nan 0.000 0.269 130 P C -1.062 176.269 177.300 0.051 0.000 1.209 130 P CA -0.384 62.729 63.100 0.023 0.000 0.776 130 P CB 0.388 32.093 31.700 0.008 0.000 0.876 131 L N 3.584 124.853 121.223 0.076 0.000 2.376 131 L HA 0.471 4.811 4.340 0.000 0.000 0.275 131 L C -0.578 176.404 176.870 0.186 0.000 0.987 131 L CA -0.362 54.568 54.840 0.151 0.000 0.828 131 L CB 1.250 43.436 42.059 0.212 0.000 1.249 131 L HN 0.231 nan 8.230 nan 0.000 0.409 132 R N 5.386 125.997 120.500 0.184 0.000 2.494 132 R HA 0.816 5.156 4.340 0.000 0.000 0.305 132 R C -1.516 174.950 176.300 0.277 0.000 0.959 132 R CA -0.706 55.529 56.100 0.224 0.000 0.864 132 R CB 1.682 32.083 30.300 0.167 0.000 1.159 132 R HN 0.613 nan 8.270 nan 0.000 0.446 133 L N 1.826 123.270 121.223 0.368 0.000 2.422 133 L HA 0.353 4.693 4.340 0.000 0.000 0.264 133 L C -0.118 176.921 176.870 0.281 0.000 0.984 133 L CA -0.713 54.302 54.840 0.292 0.000 0.819 133 L CB 2.437 44.651 42.059 0.259 0.000 1.330 133 L HN 0.551 nan 8.230 nan 0.000 0.410 134 D N -0.257 120.258 120.400 0.191 0.000 2.327 134 D HA 0.016 4.656 4.640 0.000 0.000 0.205 134 D C -0.097 176.291 176.300 0.146 0.000 0.989 134 D CA 0.945 55.037 54.000 0.153 0.000 0.873 134 D CB 0.466 41.326 40.800 0.100 0.000 0.955 134 D HN 0.354 nan 8.370 nan 0.000 0.515 135 D N 0.328 120.812 120.400 0.140 0.000 2.346 135 D HA 0.045 4.685 4.640 0.000 0.000 0.255 135 D C 0.930 177.296 176.300 0.110 0.000 1.276 135 D CA -0.403 53.672 54.000 0.125 0.000 0.941 135 D CB 1.209 42.061 40.800 0.086 0.000 1.199 135 D HN -0.250 nan 8.370 nan 0.000 0.537 136 V N 3.196 123.185 119.914 0.126 0.000 2.287 136 V HA -0.201 3.919 4.120 0.000 0.000 0.248 136 V C 1.883 177.927 176.094 -0.084 0.000 1.053 136 V CA 3.023 65.317 62.300 -0.009 0.000 1.027 136 V CB -0.207 31.591 31.823 -0.042 0.000 0.646 136 V HN 0.636 nan 8.190 nan 0.000 0.447 137 S N -0.335 115.333 115.700 -0.054 0.000 2.603 137 S HA 0.239 4.710 4.470 0.000 0.000 0.220 137 S C 1.676 176.238 174.600 -0.063 0.000 0.967 137 S CA 0.710 58.820 58.200 -0.149 0.000 0.920 137 S CB 0.091 63.186 63.200 -0.175 0.000 0.773 137 S HN 0.781 nan 8.310 nan 0.000 0.529 138 A N 0.848 123.665 122.820 -0.005 0.000 2.178 138 A HA 0.149 4.469 4.320 0.000 0.000 0.211 138 A C 0.966 178.542 177.584 -0.014 0.000 1.157 138 A CA -0.057 51.976 52.037 -0.006 0.000 0.780 138 A CB -0.633 18.373 19.000 0.010 0.000 0.828 138 A HN 0.685 nan 8.150 nan 0.000 0.476 139 H N 1.292 120.308 119.070 -0.091 0.000 2.964 139 H HA 0.077 4.633 4.556 0.000 0.000 0.328 139 H C -1.501 173.764 175.328 -0.105 0.000 1.030 139 H CA -0.976 55.014 56.048 -0.097 0.000 1.445 139 H CB 1.251 30.931 29.762 -0.136 0.000 1.449 139 H HN 0.127 nan 8.280 nan 0.000 0.581 140 P HA -0.081 nan 4.420 nan 0.000 0.225 140 P C 0.735 178.056 177.300 0.036 0.000 1.148 140 P CA 1.094 64.165 63.100 -0.049 0.000 0.779 140 P CB 0.177 31.809 31.700 -0.114 0.000 0.780 141 A N -0.341 122.606 122.820 0.211 0.000 2.218 141 A HA 0.095 4.415 4.320 0.000 0.000 0.209 141 A C 1.385 178.929 177.584 -0.068 0.000 1.168 141 A CA 0.092 52.166 52.037 0.062 0.000 0.804 141 A CB -0.757 18.268 19.000 0.041 0.000 0.834 141 A HN 0.231 nan 8.150 nan 0.000 0.482 142 S N -0.292 115.366 115.700 -0.071 0.000 2.516 142 S HA 0.202 4.672 4.470 0.000 0.000 0.282 142 S C 0.865 175.347 174.600 -0.197 0.000 1.286 142 S CA -0.291 57.790 58.200 -0.198 0.000 1.066 142 S CB 0.188 63.260 63.200 -0.213 0.000 0.884 142 S HN 0.343 nan 8.310 nan 0.000 0.491 143 I N 5.068 125.492 120.570 -0.243 0.000 3.226 143 I HA 0.329 4.499 4.170 0.000 0.000 0.277 143 I C 1.011 176.982 176.117 -0.242 0.000 1.243 143 I CA 1.420 62.596 61.300 -0.207 0.000 1.459 143 I CB -0.505 37.383 38.000 -0.187 0.000 1.093 143 I HN 1.059 nan 8.210 nan 0.000 0.453 144 G N -0.553 108.021 108.800 -0.377 0.000 2.707 144 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 144 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 144 G C -0.506 174.087 174.900 -0.511 0.000 1.315 144 G CA -0.652 44.178 45.100 -0.449 0.000 0.832 144 G HN 0.045 nan 8.290 nan 0.000 0.573 145 F N 1.749 121.579 119.950 -0.199 0.000 2.375 145 F HA 0.591 5.118 4.527 0.000 0.000 0.333 145 F C -0.514 175.193 175.800 -0.155 0.000 1.104 145 F CA -1.337 56.480 58.000 -0.306 0.000 1.149 145 F CB 0.817 39.601 39.000 -0.361 0.000 1.190 145 F HN 0.461 nan 8.300 nan 0.000 0.533 146 P HA 0.306 nan 4.420 nan 0.000 0.278 146 P C -2.802 174.577 177.300 0.131 0.000 1.266 146 P CA -1.854 61.315 63.100 0.116 0.000 0.807 146 P CB 0.117 31.922 31.700 0.175 0.000 1.094 147 P HA -0.111 nan 4.420 nan 0.000 0.261 147 P C -0.496 176.796 177.300 -0.013 0.000 1.165 147 P CA 0.918 63.924 63.100 -0.157 0.000 0.759 147 P CB -0.352 31.195 31.700 -0.255 0.000 0.772 148 Y N -1.804 118.539 120.300 0.072 0.000 4.766 148 Y HA -0.276 4.275 4.550 0.000 0.000 0.289 148 Y C 1.053 176.973 175.900 0.032 0.000 0.965 148 Y CA 0.859 58.982 58.100 0.038 0.000 1.738 148 Y CB -2.536 35.933 38.460 0.014 0.000 1.062 148 Y HN 0.551 nan 8.280 nan 0.000 0.440 149 H N 4.013 123.130 119.070 0.078 0.000 2.803 149 H HA 0.236 4.792 4.556 0.000 0.000 0.330 149 H C -2.222 173.014 175.328 -0.154 0.000 1.057 149 H CA -1.372 54.661 56.048 -0.024 0.000 1.458 149 H CB 1.012 30.797 29.762 0.038 0.000 1.470 149 H HN -0.017 nan 8.280 nan 0.000 0.560 150 P HA 0.056 nan 4.420 nan 0.000 0.266 150 P C -2.279 174.850 177.300 -0.284 0.000 1.195 150 P CA -0.779 62.224 63.100 -0.163 0.000 0.768 150 P CB 0.149 31.674 31.700 -0.292 0.000 0.838 154 T N 0.037 114.753 114.554 0.270 0.000 2.907 154 T HA 0.540 4.890 4.350 0.000 0.000 0.298 154 T C -0.344 174.738 174.700 0.637 0.000 1.017 154 T CA -0.137 62.165 62.100 0.336 0.000 1.118 154 T CB 1.102 70.022 68.868 0.085 0.000 0.948 154 T HN 0.193 nan 8.240 nan 0.000 0.531 155 F N 3.274 123.516 119.950 0.487 0.000 2.588 155 F HA 0.617 5.144 4.527 0.000 0.000 0.314 155 F C -2.087 173.816 175.800 0.172 0.000 1.134 155 F CA -1.560 56.648 58.000 0.346 0.000 0.961 155 F CB 1.795 40.919 39.000 0.207 0.000 1.239 155 F HN 0.700 nan 8.300 nan 0.000 0.448 156 L N 6.000 126.679 121.223 -0.907 0.000 2.404 156 L HA 0.943 5.283 4.340 0.000 0.000 0.272 156 L C -0.973 175.263 176.870 -1.056 0.000 0.980 156 L CA -0.208 54.083 54.840 -0.915 0.000 0.836 156 L CB 1.579 43.023 42.059 -1.025 0.000 1.238 156 L HN 0.764 nan 8.230 nan 0.000 0.408 157 G N 3.874 112.171 108.800 -0.838 0.000 2.620 157 G HA2 0.706 4.666 3.960 0.000 0.000 0.301 157 G HA3 0.706 4.666 3.960 0.000 0.000 0.301 157 G C -1.655 173.190 174.900 -0.093 0.000 1.347 157 G CA -0.216 44.644 45.100 -0.400 0.000 0.971 157 G HN 1.119 nan 8.290 nan 0.000 0.488 158 V N -1.346 118.564 119.914 -0.007 0.000 3.049 158 V HA 0.867 4.987 4.120 0.000 0.000 0.309 158 V C -2.801 173.327 176.094 0.056 0.000 1.148 158 V CA -2.660 59.650 62.300 0.018 0.000 0.990 158 V CB 2.486 34.301 31.823 -0.013 0.000 1.039 158 V HN 0.657 nan 8.190 nan 0.000 0.430 159 P HA 0.248 nan 4.420 nan 0.000 0.275 159 P C -0.422 176.914 177.300 0.061 0.000 1.227 159 P CA -0.000 63.136 63.100 0.060 0.000 0.781 159 P CB 1.507 33.238 31.700 0.051 0.000 0.906 160 V N 5.587 125.542 119.914 0.068 0.000 2.353 160 V HA 0.255 4.375 4.120 0.000 0.000 0.264 160 V C 0.900 177.105 176.094 0.186 0.000 1.049 160 V CA 0.086 62.441 62.300 0.092 0.000 0.896 160 V CB -0.459 31.406 31.823 0.071 0.000 1.025 160 V HN 0.662 nan 8.190 nan 0.000 0.475 161 R N 3.573 124.187 120.500 0.190 0.000 2.774 161 R HA 0.885 5.225 4.340 0.000 0.000 0.272 161 R C -1.973 174.482 176.300 0.260 0.000 1.000 161 R CA -1.020 55.246 56.100 0.276 0.000 0.906 161 R CB 2.229 32.617 30.300 0.146 0.000 1.227 161 R HN 0.191 nan 8.270 nan 0.000 0.468 162 V N 3.128 123.262 119.914 0.366 0.000 2.443 162 V HA 0.424 4.544 4.120 0.000 0.000 0.293 162 V C 0.474 176.681 176.094 0.189 0.000 1.021 162 V CA -0.782 61.667 62.300 0.247 0.000 0.848 162 V CB 1.026 33.014 31.823 0.275 0.000 0.998 162 V HN 0.827 nan 8.190 nan 0.000 0.424 163 R N 2.804 123.370 120.500 0.110 0.000 3.950 163 R HA -0.267 4.073 4.340 0.000 0.000 0.351 163 R C 0.554 176.892 176.300 0.065 0.000 0.245 163 R CA 1.949 58.094 56.100 0.076 0.000 1.155 163 R CB -1.059 29.283 30.300 0.070 0.000 0.980 163 R HN 0.741 nan 8.270 nan 0.000 0.569 164 D N 1.812 122.242 120.400 0.050 0.000 2.367 164 D HA 0.124 4.764 4.640 0.000 0.000 0.207 164 D C -0.128 176.172 176.300 -0.000 0.000 1.034 164 D CA 0.452 54.468 54.000 0.028 0.000 0.861 164 D CB 0.195 41.007 40.800 0.020 0.000 0.943 164 D HN 0.242 nan 8.370 nan 0.000 0.515 165 E N 0.177 120.365 120.200 -0.019 0.000 2.313 165 E HA 0.269 4.619 4.350 0.000 0.000 0.276 165 E C -0.440 175.989 176.600 -0.285 0.000 1.031 165 E CA -0.075 56.205 56.400 -0.200 0.000 0.857 165 E CB 1.446 30.965 29.700 -0.301 0.000 1.040 165 E HN -0.174 nan 8.360 nan 0.000 0.408 166 S N 2.152 117.650 115.700 -0.336 0.000 2.489 166 S HA 0.377 4.847 4.470 0.000 0.000 0.291 166 S C -0.497 173.874 174.600 -0.383 0.000 1.151 166 S CA -0.559 57.539 58.200 -0.169 0.000 1.082 166 S CB 0.298 63.552 63.200 0.089 0.000 1.019 166 S HN 0.472 nan 8.310 nan 0.000 0.492 167 F N 2.561 122.547 119.950 0.060 0.000 2.746 167 F HA 0.498 5.025 4.527 0.000 0.000 0.320 167 F C 1.218 176.962 175.800 -0.093 0.000 1.097 167 F CA 0.357 58.376 58.000 0.032 0.000 1.195 167 F CB 1.001 40.013 39.000 0.021 0.000 1.056 167 F HN 0.808 nan 8.300 nan 0.000 0.562 168 G N 0.038 108.752 108.800 -0.142 0.000 2.350 168 G HA2 0.391 4.352 3.960 0.000 0.000 0.276 168 G HA3 0.391 4.352 3.960 0.000 0.000 0.276 168 G C -1.264 173.492 174.900 -0.241 0.000 1.313 168 G CA -0.259 44.492 45.100 -0.582 0.000 0.903 168 G HN 0.135 nan 8.290 nan 0.000 0.490 169 T N -2.386 112.123 114.554 -0.076 0.000 2.894 169 T HA 0.707 5.057 4.350 0.000 0.000 0.309 169 T C -1.469 173.352 174.700 0.200 0.000 1.208 169 T CA -0.584 61.595 62.100 0.131 0.000 1.016 169 T CB 2.058 71.077 68.868 0.251 0.000 1.192 169 T HN 1.816 nan 8.240 nan 0.000 0.491 170 L N 2.686 124.018 121.223 0.182 0.000 2.385 170 L HA 0.852 5.192 4.340 0.000 0.000 0.273 170 L C -1.754 175.187 176.870 0.119 0.000 0.990 170 L CA -0.803 54.074 54.840 0.061 0.000 0.821 170 L CB 1.374 43.423 42.059 -0.017 0.000 1.279 170 L HN 0.903 nan 8.230 nan 0.000 0.412 171 Y N 4.024 124.302 120.300 -0.037 0.000 2.544 171 Y HA 0.840 5.390 4.550 0.000 0.000 0.342 171 Y C -1.924 173.903 175.900 -0.122 0.000 1.062 171 Y CA -1.491 56.515 58.100 -0.157 0.000 1.023 171 Y CB 1.170 39.608 38.460 -0.037 0.000 1.308 171 Y HN 0.358 nan 8.280 nan 0.000 0.457 172 L N 3.009 124.135 121.223 -0.162 0.000 2.370 172 L HA 0.816 5.156 4.340 0.000 0.000 0.266 172 L C -0.186 176.706 176.870 0.037 0.000 1.002 172 L CA -0.669 54.110 54.840 -0.101 0.000 0.818 172 L CB 2.000 43.878 42.059 -0.301 0.000 1.325 172 L HN 1.050 nan 8.230 nan 0.000 0.418 173 T N -3.243 111.534 114.554 0.372 0.000 2.864 173 T HA 0.559 4.909 4.350 0.000 0.000 0.299 173 T C -0.864 174.173 174.700 0.561 0.000 1.166 173 T CA -0.603 61.848 62.100 0.585 0.000 1.007 173 T CB 1.969 71.194 68.868 0.594 0.000 1.219 173 T HN 0.484 nan 8.240 nan 0.000 0.506 174 D N 0.485 121.146 120.400 0.436 0.000 2.927 174 D HA -0.128 4.512 4.640 0.000 0.000 0.236 174 D C -0.121 176.200 176.300 0.036 0.000 1.163 174 D CA 0.833 54.946 54.000 0.188 0.000 0.801 174 D CB -0.673 40.254 40.800 0.211 0.000 0.975 174 D HN 0.807 nan 8.370 nan 0.000 0.413 175 K N 0.454 120.730 120.400 -0.207 0.000 2.491 175 K HA 0.020 4.340 4.320 0.000 0.000 0.279 175 K C 1.735 178.234 176.600 -0.169 0.000 1.026 175 K CA 0.896 56.999 56.287 -0.307 0.000 1.070 175 K CB 0.512 32.540 32.500 -0.786 0.000 0.887 175 K HN 0.355 nan 8.250 nan 0.000 0.481 176 T N 1.199 115.692 114.554 -0.102 0.000 2.897 176 T HA -0.159 4.191 4.350 0.000 0.000 0.271 176 T C 1.351 176.006 174.700 -0.075 0.000 1.084 176 T CA 1.377 63.431 62.100 -0.078 0.000 1.123 176 T CB -0.203 68.628 68.868 -0.061 0.000 0.865 176 T HN 0.594 nan 8.240 nan 0.000 0.496 177 N N 1.897 120.541 118.700 -0.095 0.000 2.192 177 N HA -0.013 4.727 4.740 0.000 0.000 0.188 177 N C 1.808 177.275 175.510 -0.072 0.000 1.013 177 N CA 1.694 54.694 53.050 -0.083 0.000 0.863 177 N CB -0.978 37.444 38.487 -0.108 0.000 0.990 177 N HN 0.784 nan 8.380 nan 0.000 0.430 178 G N -1.718 107.031 108.800 -0.085 0.000 2.179 178 G HA2 -0.270 3.691 3.960 0.000 0.000 0.260 178 G HA3 -0.270 3.691 3.960 0.000 0.000 0.260 178 G C 0.084 174.938 174.900 -0.078 0.000 0.977 178 G CA 0.329 45.391 45.100 -0.063 0.000 0.641 178 G HN 0.311 nan 8.290 nan 0.000 0.533 179 Q N 0.427 120.157 119.800 -0.115 0.000 2.180 179 Q HA 0.535 4.875 4.340 0.000 0.000 0.241 179 Q C -2.272 173.616 176.000 -0.187 0.000 0.970 179 Q CA -1.618 54.117 55.803 -0.112 0.000 0.919 179 Q CB 1.162 29.846 28.738 -0.091 0.000 1.222 179 Q HN 0.244 nan 8.270 nan 0.000 0.482 180 P HA 0.163 nan 4.420 nan 0.000 0.274 180 P C -0.668 176.540 177.300 -0.153 0.000 1.246 180 P CA -0.254 62.782 63.100 -0.107 0.000 0.795 180 P CB 0.304 32.016 31.700 0.018 0.000 1.006 181 F N -0.124 119.850 119.950 0.041 0.000 2.471 181 F HA 0.172 4.699 4.527 0.000 0.000 0.353 181 F C 1.607 177.419 175.800 0.019 0.000 1.113 181 F CA 0.438 58.452 58.000 0.022 0.000 1.262 181 F CB 0.065 39.071 39.000 0.010 0.000 1.146 181 F HN 0.224 nan 8.300 nan 0.000 0.578 182 S N 0.681 116.498 115.700 0.196 0.000 2.693 182 S HA 0.234 4.704 4.470 0.000 0.000 0.276 182 S C 0.566 175.224 174.600 0.095 0.000 1.192 182 S CA -0.844 57.420 58.200 0.108 0.000 0.994 182 S CB 1.167 64.410 63.200 0.070 0.000 1.012 182 S HN 0.559 nan 8.310 nan 0.000 0.550 183 D N 0.806 121.244 120.400 0.063 0.000 2.144 183 D HA -0.071 4.569 4.640 0.000 0.000 0.199 183 D C 1.183 177.505 176.300 0.037 0.000 0.984 183 D CA 1.315 55.342 54.000 0.046 0.000 0.834 183 D CB -0.470 40.352 40.800 0.035 0.000 0.955 183 D HN 0.587 nan 8.370 nan 0.000 0.465 184 D N 0.534 120.956 120.400 0.037 0.000 2.144 184 D HA -0.112 4.529 4.640 0.000 0.000 0.199 184 D C 1.516 177.834 176.300 0.029 0.000 0.984 184 D CA 0.793 54.809 54.000 0.028 0.000 0.834 184 D CB -0.190 40.626 40.800 0.026 0.000 0.955 184 D HN 0.146 nan 8.370 nan 0.000 0.465 185 D N 0.469 120.902 120.400 0.054 0.000 2.084 185 D HA -0.150 4.490 4.640 0.000 0.000 0.194 185 D C 1.892 178.192 176.300 -0.001 0.000 0.990 185 D CA 0.756 54.789 54.000 0.055 0.000 0.826 185 D CB -0.306 40.591 40.800 0.162 0.000 0.971 185 D HN 0.344 nan 8.370 nan 0.000 0.453 186 E N 0.350 120.555 120.200 0.008 0.000 2.049 186 E HA -0.163 4.187 4.350 0.000 0.000 0.198 186 E C 2.161 178.750 176.600 -0.019 0.000 1.007 186 E CA 0.960 57.349 56.400 -0.019 0.000 0.809 186 E CB 0.094 29.797 29.700 0.006 0.000 0.749 186 E HN 0.005 nan 8.360 nan 0.000 0.450 187 V N 1.247 121.159 119.914 -0.003 0.000 2.407 187 V HA -0.255 3.865 4.120 0.000 0.000 0.248 187 V C 2.406 178.493 176.094 -0.011 0.000 1.055 187 V CA 1.589 63.887 62.300 -0.003 0.000 1.049 187 V CB -0.451 31.374 31.823 0.004 0.000 0.662 187 V HN 0.345 nan 8.190 nan 0.000 0.455 188 L N -0.113 121.102 121.223 -0.014 0.000 2.056 188 L HA -0.062 4.278 4.340 0.000 0.000 0.207 188 L C 2.292 179.141 176.870 -0.035 0.000 1.078 188 L CA 1.898 56.725 54.840 -0.021 0.000 0.749 188 L CB -0.494 41.554 42.059 -0.019 0.000 0.901 188 L HN 0.114 nan 8.230 nan 0.000 0.433 189 V N -0.331 119.552 119.914 -0.052 0.000 2.453 189 V HA -0.248 3.872 4.120 0.000 0.000 0.247 189 V C 2.580 178.644 176.094 -0.050 0.000 1.048 189 V CA 1.729 63.986 62.300 -0.071 0.000 1.049 189 V CB -0.653 31.097 31.823 -0.122 0.000 0.672 189 V HN 0.546 nan 8.190 nan 0.000 0.457 190 Q N -0.069 119.709 119.800 -0.037 0.000 2.096 190 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 190 Q C 2.418 178.411 176.000 -0.013 0.000 0.982 190 Q CA 1.940 57.732 55.803 -0.019 0.000 0.850 190 Q CB -0.366 28.366 28.738 -0.010 0.000 0.901 190 Q HN 0.689 nan 8.270 nan 0.000 0.422 191 A N 0.540 123.350 122.820 -0.016 0.000 1.897 191 A HA -0.107 4.213 4.320 0.000 0.000 0.215 191 A C 2.022 179.595 177.584 -0.019 0.000 1.181 191 A CA 0.858 52.886 52.037 -0.014 0.000 0.620 191 A CB -0.514 18.478 19.000 -0.014 0.000 0.821 191 A HN 0.276 nan 8.150 nan 0.000 0.443 192 L N -0.774 120.432 121.223 -0.027 0.000 2.141 192 L HA -0.162 4.178 4.340 0.000 0.000 0.209 192 L C 3.028 179.880 176.870 -0.030 0.000 1.094 192 L CA 0.902 55.722 54.840 -0.033 0.000 0.763 192 L CB -0.423 41.610 42.059 -0.043 0.000 0.908 192 L HN 0.443 nan 8.230 nan 0.000 0.437 193 A N -0.049 122.757 122.820 -0.023 0.000 1.930 193 A HA -0.115 4.205 4.320 0.000 0.000 0.217 193 A C 2.531 180.115 177.584 0.000 0.000 1.175 193 A CA 1.496 53.528 52.037 -0.009 0.000 0.627 193 A CB -0.576 18.425 19.000 0.002 0.000 0.815 193 A HN 0.380 nan 8.150 nan 0.000 0.443 194 A N -0.045 122.775 122.820 -0.000 0.000 1.933 194 A HA 0.159 4.480 4.320 0.000 0.000 0.218 194 A C 2.478 180.051 177.584 -0.019 0.000 1.175 194 A CA 2.025 54.064 52.037 0.003 0.000 0.628 194 A CB -0.930 18.073 19.000 0.005 0.000 0.814 194 A HN 1.001 nan 8.150 nan 0.000 0.444 195 A N -0.138 122.666 122.820 -0.027 0.000 1.898 195 A HA 0.191 4.511 4.320 0.000 0.000 0.216 195 A C 2.511 180.060 177.584 -0.059 0.000 1.181 195 A CA 1.994 54.007 52.037 -0.040 0.000 0.620 195 A CB -1.025 17.954 19.000 -0.035 0.000 0.819 195 A HN 1.035 nan 8.150 nan 0.000 0.442 196 A N -0.319 122.469 122.820 -0.053 0.000 1.883 196 A HA 0.082 4.402 4.320 0.000 0.000 0.217 196 A C 2.452 179.972 177.584 -0.107 0.000 1.186 196 A CA 2.072 54.069 52.037 -0.066 0.000 0.624 196 A CB -1.517 17.458 19.000 -0.042 0.000 0.822 196 A HN 0.758 nan 8.150 nan 0.000 0.444 197 G N 0.100 108.849 108.800 -0.086 0.000 2.491 197 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 197 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 197 G C 1.540 176.246 174.900 -0.323 0.000 1.180 197 G CA 1.212 46.212 45.100 -0.167 0.000 0.774 197 G HN 0.481 nan 8.290 nan 0.000 0.562 198 I N 1.469 121.934 120.570 -0.175 0.000 2.151 198 I HA -0.287 3.884 4.170 0.000 0.000 0.243 198 I C 3.313 179.318 176.117 -0.186 0.000 1.080 198 I CA 1.263 62.468 61.300 -0.158 0.000 1.339 198 I CB -0.242 37.707 38.000 -0.085 0.000 1.039 198 I HN 0.274 nan 8.210 nan 0.000 0.409 199 A N 0.180 122.903 122.820 -0.162 0.000 1.877 199 A HA -0.150 4.170 4.320 0.000 0.000 0.216 199 A C 2.403 179.875 177.584 -0.188 0.000 1.186 199 A CA 1.854 53.805 52.037 -0.143 0.000 0.620 199 A CB -0.983 17.953 19.000 -0.107 0.000 0.822 199 A HN 0.247 nan 8.150 nan 0.000 0.443 200 V N -0.101 119.653 119.914 -0.266 0.000 2.343 200 V HA -0.234 3.886 4.120 0.000 0.000 0.247 200 V C 3.015 178.865 176.094 -0.406 0.000 1.051 200 V CA 1.912 64.032 62.300 -0.300 0.000 1.036 200 V CB -1.235 30.407 31.823 -0.302 0.000 0.654 200 V HN 0.608 nan 8.190 nan 0.000 0.451 201 A N -0.067 122.354 122.820 -0.666 0.000 2.015 201 A HA -0.173 4.147 4.320 0.000 0.000 0.219 201 A C 2.062 179.541 177.584 -0.174 0.000 1.163 201 A CA 1.785 53.526 52.037 -0.493 0.000 0.646 201 A CB -0.443 18.265 19.000 -0.487 0.000 0.806 201 A HN 0.613 nan 8.150 nan 0.000 0.448 202 N N -0.444 118.161 118.700 -0.158 0.000 2.415 202 N HA 0.079 4.819 4.740 0.000 0.000 0.174 202 N C 1.826 177.300 175.510 -0.061 0.000 1.048 202 N CA 0.973 53.973 53.050 -0.084 0.000 0.895 202 N CB -0.108 38.333 38.487 -0.077 0.000 1.036 202 N HN 0.419 nan 8.380 nan 0.000 0.449 203 A N 1.443 124.218 122.820 -0.074 0.000 2.015 203 A HA -0.105 4.215 4.320 0.000 0.000 0.219 203 A C 2.229 179.799 177.584 -0.023 0.000 1.163 203 A CA 0.995 53.002 52.037 -0.049 0.000 0.646 203 A CB -0.257 18.709 19.000 -0.058 0.000 0.806 203 A HN 0.176 nan 8.150 nan 0.000 0.448 204 R N -1.462 119.027 120.500 -0.018 0.000 2.090 204 R HA 0.344 4.684 4.340 0.000 0.000 0.219 204 R C 0.592 176.908 176.300 0.027 0.000 1.100 204 R CA 1.371 57.485 56.100 0.023 0.000 0.991 204 R CB -0.085 30.253 30.300 0.062 0.000 0.893 204 R HN 0.528 nan 8.270 nan 0.000 0.443 205 L N 0.000 121.234 121.223 0.018 0.000 2.949 205 L HA 0.000 4.340 4.340 0.000 0.000 0.249 205 L CA 0.000 54.853 54.840 0.022 0.000 0.813 205 L CB 0.000 42.084 42.059 0.043 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502