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 2f3x_1_A DATA FIRST_RESID 44 DATA SEQUENCE ELSIPELRER IKNVAEKTLE DEVKSLSLDE VIGEIIDLEL DDQAISILEI DATA SEQUENCE KQEHVFSRNQ IARGHHLFAQ ANSLAVAVID DELALTASAD IRFTRQVKQG DATA SEQUENCE ERVVAKAKVT AVEKEKGRTV VEVNSYVGEE IVFSGRFDMY RSK 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.599 176.600 -0.002 0.000 1.382 44 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 44 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 45 L N 0.014 121.236 121.223 -0.002 0.000 0.584 45 L HA -0.142 4.198 4.340 -0.000 0.000 0.356 45 L C -0.035 176.834 176.870 -0.002 0.000 0.985 45 L CA 0.402 55.241 54.840 -0.002 0.000 1.223 45 L CB -1.069 40.989 42.059 -0.002 0.000 0.010 45 L HN 0.749 nan 8.230 nan 0.000 0.091 46 S N 0.152 115.851 115.700 -0.002 0.000 2.726 46 S HA 0.771 5.241 4.470 -0.000 0.000 0.308 46 S C 0.832 175.431 174.600 -0.002 0.000 1.115 46 S CA -0.657 57.542 58.200 -0.002 0.000 0.965 46 S CB 1.876 65.075 63.200 -0.001 0.000 1.145 46 S HN 0.570 nan 8.310 nan 0.000 0.532 47 I N 0.889 121.458 120.570 -0.002 0.000 2.361 47 I HA -0.035 4.135 4.170 -0.000 0.000 0.251 47 I C -0.914 175.202 176.117 -0.002 0.000 1.133 47 I CA 0.636 61.935 61.300 -0.002 0.000 1.413 47 I CB -1.532 36.467 38.000 -0.002 0.000 1.073 47 I HN 0.497 nan 8.210 nan 0.000 0.424 48 P HA -0.195 nan 4.420 nan 0.000 0.214 48 P C 1.319 178.618 177.300 -0.002 0.000 1.163 48 P CA 1.602 64.701 63.100 -0.002 0.000 0.889 48 P CB 0.025 31.724 31.700 -0.001 0.000 0.790 49 E N -0.954 119.245 120.200 -0.002 0.000 2.112 49 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 49 E C 2.125 178.723 176.600 -0.002 0.000 0.979 49 E CA 0.602 57.001 56.400 -0.002 0.000 0.814 49 E CB -0.622 29.077 29.700 -0.002 0.000 0.762 49 E HN 0.163 nan 8.360 nan 0.000 0.460 50 L N 0.542 121.764 121.223 -0.002 0.000 2.012 50 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 50 L C 2.694 179.563 176.870 -0.002 0.000 1.073 50 L CA 1.384 56.222 54.840 -0.002 0.000 0.748 50 L CB -0.340 41.718 42.059 -0.002 0.000 0.891 50 L HN 0.076 nan 8.230 nan 0.000 0.431 51 R N -0.065 120.434 120.500 -0.002 0.000 2.115 51 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 51 R C 2.248 178.547 176.300 -0.002 0.000 1.111 51 R CA 0.903 57.002 56.100 -0.002 0.000 0.976 51 R CB 0.004 30.303 30.300 -0.002 0.000 0.870 51 R HN 0.283 nan 8.270 nan 0.000 0.445 52 E N 0.068 120.267 120.200 -0.002 0.000 2.048 52 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 52 E C 2.353 178.952 176.600 -0.003 0.000 1.021 52 E CA 2.230 58.628 56.400 -0.002 0.000 0.825 52 E CB -0.289 29.410 29.700 -0.002 0.000 0.756 52 E HN 0.486 nan 8.360 nan 0.000 0.454 53 R N 1.112 121.610 120.500 -0.003 0.000 2.094 53 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 53 R C 2.433 178.731 176.300 -0.003 0.000 1.137 53 R CA 1.918 58.017 56.100 -0.003 0.000 0.943 53 R CB -1.681 28.617 30.300 -0.003 0.000 0.850 53 R HN 0.248 nan 8.270 nan 0.000 0.433 54 I N 0.445 121.013 120.570 -0.003 0.000 2.163 54 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 54 I C 2.673 178.788 176.117 -0.003 0.000 1.085 54 I CA 1.887 63.185 61.300 -0.003 0.000 1.347 54 I CB -0.244 37.754 38.000 -0.003 0.000 1.044 54 I HN 0.379 nan 8.210 nan 0.000 0.408 55 K N 0.655 121.054 120.400 -0.003 0.000 2.097 55 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 55 K C 1.766 178.364 176.600 -0.003 0.000 1.049 55 K CA 1.644 57.930 56.287 -0.003 0.000 0.933 55 K CB -0.322 32.177 32.500 -0.003 0.000 0.717 55 K HN 0.508 nan 8.250 nan 0.000 0.442 56 N N 0.196 118.894 118.700 -0.003 0.000 2.142 56 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 56 N C 1.796 177.303 175.510 -0.004 0.000 1.023 56 N CA 1.020 54.068 53.050 -0.004 0.000 0.852 56 N CB 0.031 38.516 38.487 -0.004 0.000 0.998 56 N HN -0.062 nan 8.380 nan 0.000 0.424 57 V N 1.599 121.511 119.914 -0.004 0.000 2.379 57 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 57 V C 2.462 178.553 176.094 -0.005 0.000 1.044 57 V CA 1.651 63.948 62.300 -0.005 0.000 1.036 57 V CB -0.862 30.958 31.823 -0.004 0.000 0.664 57 V HN 0.291 nan 8.190 nan 0.000 0.453 58 A N -0.557 122.260 122.820 -0.004 0.000 2.024 58 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 58 A C 2.292 179.873 177.584 -0.005 0.000 1.164 58 A CA 2.129 54.163 52.037 -0.004 0.000 0.643 58 A CB -0.417 18.581 19.000 -0.004 0.000 0.806 58 A HN 0.632 nan 8.150 nan 0.000 0.451 59 E N -0.575 119.623 120.200 -0.005 0.000 2.086 59 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 59 E C 1.567 178.164 176.600 -0.005 0.000 0.975 59 E CA 0.661 57.058 56.400 -0.005 0.000 0.813 59 E CB 0.023 29.721 29.700 -0.004 0.000 0.768 59 E HN 0.299 nan 8.360 nan 0.000 0.457 60 K N 0.255 120.652 120.400 -0.006 0.000 2.147 60 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 60 K C 2.082 178.678 176.600 -0.007 0.000 1.049 60 K CA 1.288 57.572 56.287 -0.006 0.000 0.936 60 K CB -0.861 31.636 32.500 -0.006 0.000 0.722 60 K HN 0.150 nan 8.250 nan 0.000 0.446 61 T N 1.992 116.542 114.554 -0.007 0.000 2.746 61 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 61 T C 1.891 176.586 174.700 -0.008 0.000 1.039 61 T CA 0.871 62.967 62.100 -0.007 0.000 1.142 61 T CB -0.177 68.687 68.868 -0.007 0.000 0.866 61 T HN -0.042 nan 8.240 nan 0.000 0.444 62 L N 1.023 122.242 121.223 -0.007 0.000 2.017 62 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 62 L C 2.521 179.386 176.870 -0.008 0.000 1.073 62 L CA 1.647 56.483 54.840 -0.007 0.000 0.745 62 L CB -0.809 41.247 42.059 -0.006 0.000 0.894 62 L HN 0.251 nan 8.230 nan 0.000 0.432 63 E N -0.580 119.615 120.200 -0.008 0.000 2.130 63 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 63 E C 1.163 177.757 176.600 -0.010 0.000 0.998 63 E CA 1.474 57.868 56.400 -0.009 0.000 0.806 63 E CB -0.000 29.695 29.700 -0.008 0.000 0.738 63 E HN 0.497 nan 8.360 nan 0.000 0.459 64 D N -0.071 120.323 120.400 -0.010 0.000 2.339 64 D HA 0.036 4.675 4.640 -0.000 0.000 0.217 64 D C -0.028 176.264 176.300 -0.013 0.000 1.050 64 D CA 0.213 54.206 54.000 -0.012 0.000 0.856 64 D CB 0.086 40.879 40.800 -0.011 0.000 0.922 64 D HN 0.200 nan 8.370 nan 0.000 0.518 65 E N 0.414 120.607 120.200 -0.012 0.000 2.374 65 E HA 0.184 4.533 4.350 -0.000 0.000 0.260 65 E C -0.017 176.574 176.600 -0.014 0.000 1.101 65 E CA -0.488 55.905 56.400 -0.013 0.000 0.907 65 E CB 1.606 31.299 29.700 -0.010 0.000 1.014 65 E HN -0.205 nan 8.360 nan 0.000 0.427 66 V N 3.171 123.075 119.914 -0.016 0.000 2.644 66 V HA -0.147 3.973 4.120 -0.000 0.000 0.305 66 V C 1.094 177.180 176.094 -0.014 0.000 1.053 66 V CA 1.055 63.344 62.300 -0.018 0.000 1.186 66 V CB 0.227 32.039 31.823 -0.019 0.000 0.895 66 V HN 0.704 nan 8.190 nan 0.000 0.490 67 K N 2.182 122.573 120.400 -0.015 0.000 2.399 67 K HA 0.049 4.369 4.320 -0.000 0.000 0.196 67 K C 1.861 178.457 176.600 -0.007 0.000 1.103 67 K CA 0.911 57.191 56.287 -0.011 0.000 0.986 67 K CB 0.483 32.976 32.500 -0.012 0.000 0.952 67 K HN 0.764 nan 8.250 nan 0.000 0.541 68 S N 0.854 116.548 115.700 -0.010 0.000 2.478 68 S HA 0.047 4.517 4.470 -0.000 0.000 0.222 68 S C 0.763 175.363 174.600 0.001 0.000 1.008 68 S CA -0.030 58.168 58.200 -0.004 0.000 0.928 68 S CB -0.333 62.861 63.200 -0.009 0.000 0.781 68 S HN 0.120 nan 8.310 nan 0.000 0.518 69 L N -0.656 120.563 121.223 -0.006 0.000 2.654 69 L HA 0.817 5.157 4.340 -0.000 0.000 0.257 69 L C -0.370 176.497 176.870 -0.006 0.000 1.093 69 L CA -1.459 53.380 54.840 -0.003 0.000 0.903 69 L CB 0.505 42.561 42.059 -0.005 0.000 1.520 69 L HN 0.109 nan 8.230 nan 0.000 0.402 70 S N -0.716 114.982 115.700 -0.003 0.000 2.654 70 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 70 S C 0.831 175.427 174.600 -0.007 0.000 1.180 70 S CA -0.572 57.625 58.200 -0.004 0.000 1.021 70 S CB 1.195 64.395 63.200 -0.001 0.000 1.018 70 S HN 0.607 nan 8.310 nan 0.000 0.532 71 L N 1.201 122.419 121.223 -0.008 0.000 2.141 71 L HA -0.011 4.328 4.340 -0.000 0.000 0.209 71 L C 2.123 178.987 176.870 -0.009 0.000 1.094 71 L CA 1.506 56.339 54.840 -0.012 0.000 0.763 71 L CB -0.734 41.318 42.059 -0.012 0.000 0.908 71 L HN 0.879 nan 8.230 nan 0.000 0.437 72 D N -0.450 119.948 120.400 -0.003 0.000 2.265 72 D HA -0.233 4.407 4.640 -0.000 0.000 0.208 72 D C 1.520 177.823 176.300 0.004 0.000 0.977 72 D CA 1.139 55.140 54.000 0.001 0.000 0.871 72 D CB -0.443 40.359 40.800 0.004 0.000 0.925 72 D HN 0.435 nan 8.370 nan 0.000 0.485 73 E N 0.064 120.265 120.200 0.002 0.000 2.427 73 E HA 0.050 4.400 4.350 -0.000 0.000 0.196 73 E C 0.175 176.772 176.600 -0.005 0.000 1.028 73 E CA 0.043 56.446 56.400 0.004 0.000 0.864 73 E CB 0.503 30.206 29.700 0.005 0.000 0.813 73 E HN 0.149 nan 8.360 nan 0.000 0.514 74 V N 2.376 122.281 119.914 -0.016 0.000 2.530 74 V HA 0.046 4.166 4.120 -0.000 0.000 0.282 74 V C 0.166 176.243 176.094 -0.028 0.000 1.048 74 V CA -0.338 61.942 62.300 -0.033 0.000 0.997 74 V CB 0.741 32.539 31.823 -0.042 0.000 0.987 74 V HN 0.048 nan 8.190 nan 0.000 0.477 75 I N 5.062 125.610 120.570 -0.037 0.000 2.416 75 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 75 I C 0.826 176.906 176.117 -0.061 0.000 1.051 75 I CA 1.188 62.468 61.300 -0.033 0.000 1.375 75 I CB 0.473 38.460 38.000 -0.021 0.000 1.407 75 I HN 0.933 nan 8.210 nan 0.000 0.516 76 G N 4.734 113.500 108.800 -0.055 0.000 2.699 76 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 76 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 76 G C -0.628 174.247 174.900 -0.041 0.000 1.301 76 G CA -0.874 44.190 45.100 -0.061 0.000 0.816 76 G HN 0.691 nan 8.290 nan 0.000 0.595 77 E N -0.019 120.160 120.200 -0.035 0.000 2.200 77 E HA 0.410 4.760 4.350 -0.000 0.000 0.283 77 E C 0.672 177.255 176.600 -0.028 0.000 1.015 77 E CA -0.653 55.732 56.400 -0.025 0.000 0.819 77 E CB 0.550 30.239 29.700 -0.018 0.000 1.081 77 E HN 0.411 nan 8.360 nan 0.000 0.397 78 I N 5.710 126.263 120.570 -0.027 0.000 2.496 78 I HA -0.060 4.110 4.170 -0.000 0.000 0.285 78 I C 1.179 177.283 176.117 -0.021 0.000 1.080 78 I CA -0.301 60.983 61.300 -0.028 0.000 1.404 78 I CB 0.653 38.636 38.000 -0.029 0.000 1.403 78 I HN 0.607 nan 8.210 nan 0.000 0.539 79 I N 3.545 124.103 120.570 -0.020 0.000 3.081 79 I HA 0.093 4.263 4.170 -0.000 0.000 0.274 79 I C 0.539 176.647 176.117 -0.016 0.000 1.178 79 I CA 1.029 62.319 61.300 -0.016 0.000 1.460 79 I CB -0.618 37.374 38.000 -0.013 0.000 1.137 79 I HN 0.644 nan 8.210 nan 0.000 0.443 80 D N -0.024 120.365 120.400 -0.018 0.000 2.886 80 D HA 0.473 5.113 4.640 -0.000 0.000 0.216 80 D C -1.552 174.736 176.300 -0.020 0.000 1.256 80 D CA -0.335 53.655 54.000 -0.017 0.000 0.844 80 D CB 1.980 42.771 40.800 -0.015 0.000 1.669 80 D HN -0.134 nan 8.370 nan 0.000 0.513 81 L N 2.686 123.897 121.223 -0.020 0.000 2.491 81 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 81 L C -1.678 175.180 176.870 -0.020 0.000 0.971 81 L CA -0.100 54.726 54.840 -0.023 0.000 0.857 81 L CB 1.718 43.762 42.059 -0.025 0.000 1.226 81 L HN 0.465 nan 8.230 nan 0.000 0.408 82 E N 6.224 126.412 120.200 -0.020 0.000 2.279 82 E HA 0.385 4.734 4.350 -0.000 0.000 0.252 82 E C -0.909 175.680 176.600 -0.019 0.000 0.894 82 E CA -0.732 55.658 56.400 -0.017 0.000 0.785 82 E CB 1.816 31.508 29.700 -0.014 0.000 1.237 82 E HN 0.495 nan 8.360 nan 0.000 0.418 83 L N 2.556 123.767 121.223 -0.019 0.000 2.492 83 L HA -0.031 4.309 4.340 -0.000 0.000 0.280 83 L C 0.413 177.271 176.870 -0.020 0.000 1.240 83 L CA 0.287 55.114 54.840 -0.021 0.000 0.831 83 L CB 0.075 42.122 42.059 -0.020 0.000 1.100 83 L HN 0.624 nan 8.230 nan 0.000 0.505 84 D N 0.731 121.118 120.400 -0.022 0.000 2.733 84 D HA -0.239 4.401 4.640 -0.000 0.000 0.232 84 D C 0.100 176.391 176.300 -0.015 0.000 1.161 84 D CA 1.362 55.351 54.000 -0.019 0.000 0.653 84 D CB -0.500 40.289 40.800 -0.019 0.000 1.052 84 D HN 0.760 nan 8.370 nan 0.000 0.424 85 D N -1.022 119.368 120.400 -0.015 0.000 2.573 85 D HA 0.036 4.676 4.640 -0.000 0.000 0.118 85 D C -0.018 176.276 176.300 -0.010 0.000 1.480 85 D CA 0.747 54.741 54.000 -0.011 0.000 1.470 85 D CB 0.299 41.093 40.800 -0.011 0.000 2.083 85 D HN 0.352 nan 8.370 nan 0.000 0.220 86 Q N 0.277 120.069 119.800 -0.013 0.000 2.565 86 Q HA 0.776 5.116 4.340 -0.000 0.000 0.294 86 Q C -1.678 174.310 176.000 -0.020 0.000 1.005 86 Q CA -1.145 54.651 55.803 -0.013 0.000 0.771 86 Q CB 2.794 31.528 28.738 -0.006 0.000 1.486 86 Q HN 0.266 nan 8.270 nan 0.000 0.422 87 A N 0.813 123.621 122.820 -0.021 0.000 2.586 87 A HA 0.739 5.058 4.320 -0.000 0.000 0.291 87 A C -1.696 175.875 177.584 -0.021 0.000 1.062 87 A CA -0.760 51.261 52.037 -0.027 0.000 0.666 87 A CB 1.463 20.439 19.000 -0.041 0.000 1.281 87 A HN 0.645 nan 8.150 nan 0.000 0.421 88 I N 1.402 121.960 120.570 -0.021 0.000 2.569 88 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 88 I C -0.117 175.987 176.117 -0.022 0.000 1.088 88 I CA -0.563 60.729 61.300 -0.013 0.000 1.047 88 I CB 2.421 40.417 38.000 -0.006 0.000 1.237 88 I HN 0.793 nan 8.210 nan 0.000 0.421 89 S N 6.295 121.980 115.700 -0.025 0.000 2.548 89 S HA 0.771 5.241 4.470 -0.000 0.000 0.286 89 S C -0.895 173.689 174.600 -0.027 0.000 1.098 89 S CA -0.809 57.371 58.200 -0.034 0.000 0.930 89 S CB 2.342 65.509 63.200 -0.055 0.000 1.070 89 S HN 0.460 nan 8.310 nan 0.000 0.480 90 I N 1.972 122.525 120.570 -0.028 0.000 2.562 90 I HA 0.587 4.757 4.170 -0.000 0.000 0.301 90 I C -1.248 174.843 176.117 -0.044 0.000 1.003 90 I CA -1.047 60.238 61.300 -0.025 0.000 1.127 90 I CB 1.840 39.832 38.000 -0.014 0.000 1.304 90 I HN 0.648 nan 8.210 nan 0.000 0.446 91 L N 5.642 126.829 121.223 -0.059 0.000 2.439 91 L HA 0.404 4.744 4.340 -0.000 0.000 0.270 91 L C -0.490 176.322 176.870 -0.097 0.000 0.972 91 L CA -0.125 54.656 54.840 -0.099 0.000 0.836 91 L CB 1.794 43.759 42.059 -0.157 0.000 1.255 91 L HN 0.708 nan 8.230 nan 0.000 0.404 92 E N 5.214 125.371 120.200 -0.070 0.000 2.277 92 E HA 0.455 4.805 4.350 -0.000 0.000 0.274 92 E C -0.998 175.577 176.600 -0.043 0.000 1.022 92 E CA -0.821 55.557 56.400 -0.037 0.000 0.853 92 E CB 1.642 31.343 29.700 0.001 0.000 1.086 92 E HN 0.488 nan 8.360 nan 0.000 0.397 93 I N 3.309 123.875 120.570 -0.005 0.000 2.307 93 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 93 I C 0.315 176.522 176.117 0.150 0.000 1.054 93 I CA -0.369 60.960 61.300 0.048 0.000 1.218 93 I CB 0.336 38.332 38.000 -0.006 0.000 1.398 93 I HN 0.612 nan 8.210 nan 0.000 0.475 94 K N 3.571 124.169 120.400 0.331 0.000 2.526 94 K HA 0.287 4.607 4.320 -0.000 0.000 0.256 94 K C 0.988 177.565 176.600 -0.039 0.000 1.035 94 K CA -0.681 55.648 56.287 0.069 0.000 1.011 94 K CB 1.206 33.694 32.500 -0.021 0.000 1.343 94 K HN 0.383 nan 8.250 nan 0.000 0.510 95 Q N 1.101 120.848 119.800 -0.088 0.000 2.119 95 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 95 Q C 1.479 177.404 176.000 -0.124 0.000 0.972 95 Q CA 1.522 57.281 55.803 -0.074 0.000 0.847 95 Q CB 0.245 28.949 28.738 -0.057 0.000 0.903 95 Q HN 0.532 nan 8.270 nan 0.000 0.433 96 E N -0.839 119.212 120.200 -0.248 0.000 2.511 96 E HA -0.159 4.190 4.350 -0.000 0.000 0.196 96 E C 0.104 176.499 176.600 -0.341 0.000 1.066 96 E CA 0.685 56.926 56.400 -0.264 0.000 0.871 96 E CB -0.198 29.324 29.700 -0.296 0.000 0.863 96 E HN 0.606 nan 8.360 nan 0.000 0.520 97 H N -0.210 118.727 119.070 -0.222 0.000 2.524 97 H HA 0.330 4.886 4.556 -0.000 0.000 0.280 97 H C -0.442 174.797 175.328 -0.149 0.000 1.018 97 H CA -0.290 55.530 56.048 -0.379 0.000 1.165 97 H CB 0.850 30.356 29.762 -0.428 0.000 1.411 97 H HN -0.094 nan 8.280 nan 0.000 0.569 98 V N 0.972 120.864 119.914 -0.037 0.000 2.808 98 V HA 0.115 4.235 4.120 -0.000 0.000 0.308 98 V C -0.840 175.231 176.094 -0.039 0.000 1.099 98 V CA -1.069 61.210 62.300 -0.035 0.000 0.920 98 V CB 1.661 33.499 31.823 0.025 0.000 1.014 98 V HN 0.106 nan 8.190 nan 0.000 0.425 99 F N 3.026 122.997 119.950 0.035 0.000 2.608 99 F HA 0.063 4.590 4.527 -0.000 0.000 0.380 99 F C 1.888 177.698 175.800 0.018 0.000 1.083 99 F CA 0.862 58.877 58.000 0.026 0.000 1.266 99 F CB 0.932 39.940 39.000 0.014 0.000 1.076 99 F HN 0.674 nan 8.300 nan 0.000 0.574 100 S N 2.755 118.587 115.700 0.220 0.000 2.428 100 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 100 S C 2.084 176.743 174.600 0.098 0.000 1.014 100 S CA 0.674 58.946 58.200 0.120 0.000 0.957 100 S CB -0.422 62.828 63.200 0.084 0.000 0.784 100 S HN 0.739 nan 8.310 nan 0.000 0.499 101 R N 3.249 123.811 120.500 0.104 0.000 2.096 101 R HA -0.138 4.202 4.340 -0.000 0.000 0.240 101 R C 1.295 177.615 176.300 0.033 0.000 1.139 101 R CA 2.041 58.163 56.100 0.036 0.000 0.952 101 R CB -0.232 30.050 30.300 -0.030 0.000 0.854 101 R HN 0.851 nan 8.270 nan 0.000 0.436 102 N N -1.912 116.825 118.700 0.061 0.000 2.162 102 N HA -0.034 4.705 4.740 -0.000 0.000 0.232 102 N C -0.971 174.586 175.510 0.079 0.000 1.361 102 N CA -0.101 52.977 53.050 0.046 0.000 0.786 102 N CB 0.893 39.383 38.487 0.005 0.000 1.290 102 N HN 0.028 nan 8.380 nan 0.000 0.505 103 Q N 0.179 120.043 119.800 0.107 0.000 2.481 103 Q HA -0.167 4.173 4.340 -0.000 0.000 0.272 103 Q C -0.316 175.752 176.000 0.113 0.000 1.157 103 Q CA 0.965 56.826 55.803 0.096 0.000 0.935 103 Q CB -2.699 26.074 28.738 0.060 0.000 1.338 103 Q HN 0.696 nan 8.270 nan 0.000 0.494 104 I N 0.283 120.965 120.570 0.187 0.000 2.428 104 I HA 0.512 4.681 4.170 -0.000 0.000 0.296 104 I C 0.910 177.127 176.117 0.167 0.000 0.985 104 I CA -0.534 60.886 61.300 0.200 0.000 1.260 104 I CB 1.454 39.613 38.000 0.265 0.000 1.389 104 I HN 0.276 nan 8.210 nan 0.000 0.484 105 A N 6.579 129.452 122.820 0.088 0.000 2.425 105 A HA 0.367 4.687 4.320 -0.000 0.000 0.249 105 A C 0.080 177.615 177.584 -0.080 0.000 1.084 105 A CA -0.487 51.557 52.037 0.011 0.000 0.781 105 A CB 0.208 19.220 19.000 0.021 0.000 1.019 105 A HN 0.588 nan 8.150 nan 0.000 0.490 106 R N 1.843 122.205 120.500 -0.230 0.000 2.491 106 R HA 0.124 4.464 4.340 -0.000 0.000 0.283 106 R C 1.588 177.694 176.300 -0.324 0.000 1.072 106 R CA 0.415 56.242 56.100 -0.456 0.000 1.048 106 R CB 0.004 29.835 30.300 -0.783 0.000 0.983 106 R HN 0.907 nan 8.270 nan 0.000 0.450 107 G N 2.918 111.548 108.800 -0.283 0.000 2.442 107 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 107 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 107 G C 1.170 176.116 174.900 0.076 0.000 1.141 107 G CA 0.906 45.883 45.100 -0.204 0.000 0.763 107 G HN 0.823 nan 8.290 nan 0.000 0.554 108 H N -0.969 118.074 119.070 -0.045 0.000 2.491 108 H HA -0.013 4.543 4.556 -0.000 0.000 0.290 108 H C 1.922 177.227 175.328 -0.039 0.000 1.050 108 H CA 1.262 57.300 56.048 -0.016 0.000 1.309 108 H CB -0.501 29.168 29.762 -0.154 0.000 1.392 108 H HN 0.379 nan 8.280 nan 0.000 0.554 109 H N 0.703 119.667 119.070 -0.178 0.000 2.333 109 H HA -0.033 4.523 4.556 -0.000 0.000 0.302 109 H C 2.414 177.680 175.328 -0.102 0.000 1.075 109 H CA 0.813 56.792 56.048 -0.115 0.000 1.348 109 H CB 0.015 29.648 29.762 -0.214 0.000 1.393 109 H HN 0.222 nan 8.280 nan 0.000 0.509 110 L N 0.294 121.532 121.223 0.026 0.000 2.043 110 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 110 L C 2.482 179.155 176.870 -0.329 0.000 1.075 110 L CA 1.414 56.180 54.840 -0.125 0.000 0.752 110 L CB -1.317 40.773 42.059 0.052 0.000 0.891 110 L HN 0.168 nan 8.230 nan 0.000 0.432 111 F N 0.003 119.841 119.950 -0.186 0.000 2.206 111 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 111 F C 2.297 178.071 175.800 -0.043 0.000 1.090 111 F CA 1.075 59.008 58.000 -0.112 0.000 1.323 111 F CB -0.276 38.834 39.000 0.184 0.000 1.028 111 F HN 0.027 nan 8.300 nan 0.000 0.492 112 A N 0.010 122.847 122.820 0.028 0.000 1.933 112 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 112 A C 2.269 179.743 177.584 -0.183 0.000 1.175 112 A CA 1.716 53.725 52.037 -0.047 0.000 0.628 112 A CB -1.003 18.063 19.000 0.110 0.000 0.814 112 A HN 0.596 nan 8.150 nan 0.000 0.444 113 Q N -0.673 119.012 119.800 -0.191 0.000 2.084 113 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 113 Q C 2.220 178.052 176.000 -0.280 0.000 0.978 113 Q CA 1.664 57.344 55.803 -0.206 0.000 0.844 113 Q CB -0.272 28.348 28.738 -0.197 0.000 0.898 113 Q HN 0.636 nan 8.270 nan 0.000 0.426 114 A N 0.504 123.086 122.820 -0.396 0.000 1.898 114 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 114 A C 1.775 178.951 177.584 -0.680 0.000 1.183 114 A CA 1.423 53.204 52.037 -0.426 0.000 0.622 114 A CB -0.629 18.210 19.000 -0.268 0.000 0.824 114 A HN 0.450 nan 8.150 nan 0.000 0.444 115 N N 0.645 118.895 118.700 -0.750 0.000 2.142 115 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 115 N C 1.928 177.167 175.510 -0.452 0.000 1.023 115 N CA 2.248 54.845 53.050 -0.754 0.000 0.852 115 N CB -0.232 37.769 38.487 -0.809 0.000 0.998 115 N HN 0.460 nan 8.380 nan 0.000 0.424 116 S N -0.659 114.848 115.700 -0.322 0.000 2.428 116 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 116 S C 1.914 176.402 174.600 -0.186 0.000 1.014 116 S CA 0.428 58.516 58.200 -0.188 0.000 0.957 116 S CB -0.391 62.738 63.200 -0.118 0.000 0.784 116 S HN 0.295 nan 8.310 nan 0.000 0.499 117 L N 1.774 122.854 121.223 -0.239 0.000 2.131 117 L HA 0.367 4.706 4.340 -0.000 0.000 0.206 117 L C 2.632 179.368 176.870 -0.224 0.000 1.087 117 L CA 1.357 56.077 54.840 -0.199 0.000 0.767 117 L CB -0.961 40.985 42.059 -0.188 0.000 0.917 117 L HN 0.336 nan 8.230 nan 0.000 0.441 118 A N -1.247 121.358 122.820 -0.360 0.000 2.019 118 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 118 A C 2.179 179.650 177.584 -0.189 0.000 1.164 118 A CA 1.834 53.667 52.037 -0.341 0.000 0.644 118 A CB -0.845 17.767 19.000 -0.647 0.000 0.805 118 A HN 0.298 nan 8.150 nan 0.000 0.449 119 V N -0.482 119.332 119.914 -0.166 0.000 2.346 119 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 119 V C 3.022 179.075 176.094 -0.068 0.000 1.037 119 V CA 1.637 63.888 62.300 -0.082 0.000 1.029 119 V CB -1.158 30.631 31.823 -0.057 0.000 0.663 119 V HN 0.581 nan 8.190 nan 0.000 0.454 120 A N 0.914 123.685 122.820 -0.081 0.000 1.908 120 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 120 A C 2.294 179.846 177.584 -0.053 0.000 1.181 120 A CA 2.183 54.183 52.037 -0.061 0.000 0.627 120 A CB -0.823 18.138 19.000 -0.065 0.000 0.818 120 A HN 0.584 nan 8.150 nan 0.000 0.445 121 V N -1.386 118.490 119.914 -0.063 0.000 2.867 121 V HA -0.031 4.089 4.120 -0.000 0.000 0.260 121 V C 0.908 176.978 176.094 -0.040 0.000 1.099 121 V CA 0.312 62.582 62.300 -0.049 0.000 1.122 121 V CB -1.264 30.528 31.823 -0.052 0.000 0.708 121 V HN 0.366 nan 8.190 nan 0.000 0.490 122 I N 2.298 122.844 120.570 -0.040 0.000 2.396 122 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 122 I C 0.337 176.435 176.117 -0.031 0.000 1.056 122 I CA -0.064 61.215 61.300 -0.034 0.000 1.365 122 I CB 0.489 38.470 38.000 -0.032 0.000 1.407 122 I HN 0.172 nan 8.210 nan 0.000 0.509 123 D N 5.736 126.118 120.400 -0.031 0.000 2.600 123 D HA 0.163 4.803 4.640 -0.000 0.000 0.226 123 D C -0.619 175.662 176.300 -0.031 0.000 1.119 123 D CA 0.425 54.408 54.000 -0.028 0.000 1.051 123 D CB -0.212 40.574 40.800 -0.025 0.000 1.106 123 D HN 0.525 nan 8.370 nan 0.000 0.491 124 D N 0.044 120.426 120.400 -0.029 0.000 2.769 124 D HA 0.086 4.725 4.640 -0.000 0.000 0.219 124 D C 0.713 177.004 176.300 -0.016 0.000 1.245 124 D CA -0.496 53.486 54.000 -0.030 0.000 0.801 124 D CB 1.298 42.067 40.800 -0.052 0.000 1.598 124 D HN -0.061 nan 8.370 nan 0.000 0.485 125 E N 0.472 120.666 120.200 -0.009 0.000 2.118 125 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 125 E C 0.252 176.860 176.600 0.015 0.000 0.992 125 E CA 0.777 57.178 56.400 0.003 0.000 0.804 125 E CB 0.259 29.963 29.700 0.006 0.000 0.741 125 E HN 0.156 nan 8.360 nan 0.000 0.458 126 L N -0.286 120.949 121.223 0.020 0.000 2.333 126 L HA 0.561 4.901 4.340 -0.000 0.000 0.280 126 L C -1.489 175.411 176.870 0.049 0.000 1.004 126 L CA -0.602 54.271 54.840 0.055 0.000 0.820 126 L CB 1.737 43.854 42.059 0.097 0.000 1.247 126 L HN -0.121 nan 8.230 nan 0.000 0.416 127 A N 6.245 129.111 122.820 0.077 0.000 2.429 127 A HA 0.792 5.112 4.320 -0.000 0.000 0.289 127 A C -1.776 175.893 177.584 0.140 0.000 1.043 127 A CA -0.425 51.662 52.037 0.083 0.000 0.722 127 A CB 0.903 19.916 19.000 0.021 0.000 1.243 127 A HN 0.634 nan 8.150 nan 0.000 0.415 128 L N 1.094 122.460 121.223 0.239 0.000 2.354 128 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 128 L C 0.032 177.014 176.870 0.187 0.000 1.008 128 L CA -0.837 54.114 54.840 0.184 0.000 0.819 128 L CB 2.506 44.656 42.059 0.152 0.000 1.339 128 L HN 0.619 nan 8.230 nan 0.000 0.420 129 T N 0.995 115.646 114.554 0.162 0.000 2.794 129 T HA 0.303 4.653 4.350 -0.000 0.000 0.296 129 T C 0.803 175.603 174.700 0.166 0.000 0.949 129 T CA 0.043 62.264 62.100 0.201 0.000 1.101 129 T CB 1.679 70.707 68.868 0.267 0.000 0.905 129 T HN 0.761 nan 8.240 nan 0.000 0.516 130 A N 3.631 126.546 122.820 0.159 0.000 1.901 130 A HA 0.413 4.733 4.320 -0.000 0.000 0.210 130 A C 1.125 178.763 177.584 0.090 0.000 1.208 130 A CA 0.394 52.494 52.037 0.106 0.000 0.644 130 A CB 0.086 19.153 19.000 0.112 0.000 0.863 130 A HN 0.852 nan 8.150 nan 0.000 0.454 131 S N -3.004 112.757 115.700 0.102 0.000 2.588 131 S HA 0.741 5.211 4.470 -0.000 0.000 0.269 131 S C -0.813 173.796 174.600 0.015 0.000 1.157 131 S CA -0.119 58.114 58.200 0.054 0.000 0.824 131 S CB 1.220 64.435 63.200 0.024 0.000 1.126 131 S HN 1.651 nan 8.310 nan 0.000 0.464 132 A N 0.697 123.477 122.820 -0.067 0.000 2.520 132 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 132 A C -1.935 175.518 177.584 -0.218 0.000 1.051 132 A CA -0.639 51.243 52.037 -0.258 0.000 0.690 132 A CB 1.536 20.288 19.000 -0.413 0.000 1.281 132 A HN 0.754 nan 8.150 nan 0.000 0.402 133 D N 1.314 121.556 120.400 -0.265 0.000 2.303 133 D HA 0.622 5.262 4.640 -0.000 0.000 0.236 133 D C -0.211 175.907 176.300 -0.303 0.000 1.068 133 D CA 0.187 54.057 54.000 -0.217 0.000 0.830 133 D CB 1.212 41.917 40.800 -0.157 0.000 1.109 133 D HN 0.634 nan 8.370 nan 0.000 0.496 134 I N -1.088 119.307 120.570 -0.291 0.000 2.934 134 I HA 0.686 4.855 4.170 -0.000 0.000 0.306 134 I C -1.092 174.744 176.117 -0.468 0.000 1.110 134 I CA -1.100 59.926 61.300 -0.456 0.000 1.019 134 I CB 2.512 40.310 38.000 -0.337 0.000 1.227 134 I HN 0.067 nan 8.210 nan 0.000 0.434 135 R N 3.702 123.775 120.500 -0.713 0.000 2.515 135 R HA 0.509 4.849 4.340 -0.000 0.000 0.291 135 R C -2.125 173.822 176.300 -0.588 0.000 1.046 135 R CA -0.550 55.263 56.100 -0.478 0.000 0.914 135 R CB 1.752 31.855 30.300 -0.328 0.000 1.191 135 R HN 0.667 nan 8.270 nan 0.000 0.435 136 F N 2.895 122.816 119.950 -0.048 0.000 2.335 136 F HA 0.179 4.706 4.527 -0.000 0.000 0.365 136 F C 1.570 177.382 175.800 0.020 0.000 1.122 136 F CA -0.384 57.649 58.000 0.056 0.000 1.151 136 F CB 1.860 40.932 39.000 0.119 0.000 1.282 136 F HN 0.546 nan 8.300 nan 0.000 0.513 137 T N -0.487 114.146 114.554 0.131 0.000 3.065 137 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 137 T C 0.593 175.343 174.700 0.083 0.000 1.099 137 T CA -0.130 62.008 62.100 0.064 0.000 1.063 137 T CB 0.223 69.084 68.868 -0.011 0.000 0.948 137 T HN 0.524 nan 8.240 nan 0.000 0.506 138 R N 0.545 121.118 120.500 0.121 0.000 2.644 138 R HA 0.207 4.547 4.340 -0.000 0.000 0.257 138 R C -1.729 174.641 176.300 0.118 0.000 1.082 138 R CA -0.551 55.607 56.100 0.097 0.000 0.927 138 R CB 1.229 31.573 30.300 0.074 0.000 1.258 138 R HN 0.209 nan 8.270 nan 0.000 0.459 139 Q N 2.338 122.193 119.800 0.093 0.000 2.311 139 Q HA 0.206 4.546 4.340 -0.000 0.000 0.272 139 Q C -0.053 175.999 176.000 0.087 0.000 1.012 139 Q CA -0.170 55.687 55.803 0.090 0.000 0.891 139 Q CB 1.680 30.459 28.738 0.068 0.000 1.201 139 Q HN 0.404 nan 8.270 nan 0.000 0.391 140 V N 2.247 122.217 119.914 0.093 0.000 2.427 140 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 140 V C -0.712 175.424 176.094 0.068 0.000 1.034 140 V CA -0.671 61.675 62.300 0.076 0.000 0.893 140 V CB 1.335 33.201 31.823 0.070 0.000 0.982 140 V HN 0.579 nan 8.190 nan 0.000 0.452 141 K N 4.453 124.887 120.400 0.057 0.000 2.156 141 K HA 0.346 4.666 4.320 -0.000 0.000 0.250 141 K C -0.294 176.334 176.600 0.047 0.000 0.955 141 K CA -0.506 55.815 56.287 0.056 0.000 0.855 141 K CB 1.942 34.471 32.500 0.049 0.000 1.101 141 K HN 1.008 nan 8.250 nan 0.000 0.434 142 Q N -0.187 119.642 119.800 0.048 0.000 2.361 142 Q HA 0.164 4.504 4.340 -0.000 0.000 0.276 142 Q C 0.530 176.551 176.000 0.034 0.000 1.022 142 Q CA 1.207 57.035 55.803 0.042 0.000 0.898 142 Q CB 0.298 29.060 28.738 0.039 0.000 1.246 142 Q HN 0.823 nan 8.270 nan 0.000 0.410 143 G N 2.200 111.019 108.800 0.031 0.000 2.176 143 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 143 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 143 G C -0.375 174.539 174.900 0.023 0.000 0.986 143 G CA 0.170 45.285 45.100 0.025 0.000 0.643 143 G HN 0.669 nan 8.290 nan 0.000 0.522 144 E N 0.220 120.434 120.200 0.024 0.000 2.313 144 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 144 E C 0.377 176.983 176.600 0.011 0.000 1.038 144 E CA -0.639 55.774 56.400 0.022 0.000 0.863 144 E CB 0.974 30.693 29.700 0.030 0.000 1.060 144 E HN 0.276 nan 8.360 nan 0.000 0.402 145 R N 0.963 121.470 120.500 0.013 0.000 2.368 145 R HA 0.361 4.701 4.340 -0.000 0.000 0.302 145 R C -0.987 175.320 176.300 0.011 0.000 1.002 145 R CA -0.470 55.631 56.100 0.003 0.000 0.929 145 R CB 1.262 31.566 30.300 0.007 0.000 1.073 145 R HN 0.217 nan 8.270 nan 0.000 0.464 146 V N 4.346 124.256 119.914 -0.007 0.000 2.357 146 V HA 0.259 4.379 4.120 -0.000 0.000 0.284 146 V C -0.454 175.651 176.094 0.017 0.000 1.018 146 V CA -0.735 61.571 62.300 0.009 0.000 0.841 146 V CB 1.823 33.633 31.823 -0.022 0.000 0.991 146 V HN 0.460 nan 8.190 nan 0.000 0.437 147 V N 4.892 124.847 119.914 0.067 0.000 2.364 147 V HA 0.662 4.782 4.120 -0.000 0.000 0.272 147 V C 0.550 176.717 176.094 0.122 0.000 1.036 147 V CA -0.413 61.933 62.300 0.077 0.000 0.880 147 V CB 1.437 33.312 31.823 0.087 0.000 0.991 147 V HN 0.937 nan 8.190 nan 0.000 0.460 148 A N 5.976 128.833 122.820 0.061 0.000 2.276 148 A HA 0.711 5.031 4.320 -0.000 0.000 0.316 148 A C -0.068 177.557 177.584 0.069 0.000 1.229 148 A CA -0.648 51.421 52.037 0.054 0.000 0.851 148 A CB 0.515 19.495 19.000 -0.034 0.000 1.165 148 A HN 0.785 nan 8.150 nan 0.000 0.513 149 K N 1.753 122.226 120.400 0.122 0.000 2.450 149 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 149 K C -0.847 175.799 176.600 0.076 0.000 0.953 149 K CA -0.295 56.054 56.287 0.103 0.000 0.844 149 K CB 2.202 34.800 32.500 0.163 0.000 1.103 149 K HN 0.732 nan 8.250 nan 0.000 0.429 150 A N 2.158 124.993 122.820 0.024 0.000 2.318 150 A HA 0.706 5.025 4.320 -0.000 0.000 0.317 150 A C -0.633 176.953 177.584 0.003 0.000 1.159 150 A CA -0.713 51.324 52.037 -0.000 0.000 0.799 150 A CB 1.022 19.984 19.000 -0.062 0.000 1.194 150 A HN 0.660 nan 8.150 nan 0.000 0.479 151 K N 1.316 121.726 120.400 0.018 0.000 2.316 151 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 151 K C -0.863 175.746 176.600 0.015 0.000 0.934 151 K CA -0.596 55.700 56.287 0.015 0.000 0.802 151 K CB 1.635 34.149 32.500 0.024 0.000 1.171 151 K HN 0.990 nan 8.250 nan 0.000 0.426 152 V N 3.338 123.257 119.914 0.007 0.000 2.389 152 V HA 0.180 4.300 4.120 -0.000 0.000 0.264 152 V C 1.468 177.571 176.094 0.015 0.000 1.049 152 V CA 0.522 62.828 62.300 0.010 0.000 0.932 152 V CB 0.433 32.256 31.823 0.000 0.000 1.011 152 V HN 1.062 nan 8.190 nan 0.000 0.475 153 T N 1.062 115.631 114.554 0.024 0.000 3.060 153 T HA 0.627 4.977 4.350 -0.000 0.000 0.249 153 T C 0.420 175.131 174.700 0.019 0.000 1.079 153 T CA 0.472 62.586 62.100 0.023 0.000 1.013 153 T CB 0.468 69.353 68.868 0.029 0.000 0.975 153 T HN 1.092 nan 8.240 nan 0.000 0.518 154 A N 0.473 123.305 122.820 0.019 0.000 2.569 154 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 154 A C -1.328 176.264 177.584 0.015 0.000 1.032 154 A CA -0.445 51.601 52.037 0.016 0.000 0.669 154 A CB 0.905 19.915 19.000 0.018 0.000 1.290 154 A HN 1.077 nan 8.150 nan 0.000 0.422 155 V N -0.683 119.236 119.914 0.010 0.000 2.604 155 V HA 0.872 4.992 4.120 -0.000 0.000 0.305 155 V C -0.580 175.520 176.094 0.010 0.000 1.043 155 V CA -0.374 61.931 62.300 0.008 0.000 0.888 155 V CB 1.670 33.493 31.823 -0.001 0.000 0.995 155 V HN 0.908 nan 8.190 nan 0.000 0.429 156 E N 3.594 123.802 120.200 0.014 0.000 2.145 156 E HA 0.543 4.893 4.350 -0.000 0.000 0.270 156 E C 0.947 177.556 176.600 0.015 0.000 0.906 156 E CA 0.068 56.478 56.400 0.016 0.000 0.761 156 E CB 2.055 31.769 29.700 0.023 0.000 1.116 156 E HN 0.934 nan 8.360 nan 0.000 0.408 157 K N 2.217 122.624 120.400 0.012 0.000 2.026 157 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 157 K C 1.023 177.633 176.600 0.015 0.000 1.048 157 K CA 1.868 58.162 56.287 0.011 0.000 0.929 157 K CB -1.027 31.479 32.500 0.009 0.000 0.713 157 K HN 0.637 nan 8.250 nan 0.000 0.439 158 E N -0.072 120.139 120.200 0.017 0.000 2.360 158 E HA 0.463 4.813 4.350 -0.000 0.000 0.269 158 E C 0.839 177.456 176.600 0.030 0.000 1.022 158 E CA 0.319 56.732 56.400 0.021 0.000 0.887 158 E CB -0.762 28.948 29.700 0.018 0.000 0.990 158 E HN 1.390 nan 8.360 nan 0.000 0.426 159 K N 1.280 121.702 120.400 0.036 0.000 3.100 159 K HA -0.037 4.283 4.320 -0.000 0.000 0.261 159 K C 1.553 178.188 176.600 0.059 0.000 0.920 159 K CA 1.791 58.111 56.287 0.054 0.000 0.683 159 K CB -2.566 29.971 32.500 0.062 0.000 1.349 159 K HN 2.481 nan 8.250 nan 0.000 0.473 160 G N 0.263 109.085 108.800 0.037 0.000 2.263 160 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.266 160 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.266 160 G C 0.286 175.196 174.900 0.017 0.000 0.817 160 G CA 0.529 45.641 45.100 0.020 0.000 1.111 160 G HN 0.876 nan 8.290 nan 0.000 0.445 161 R N -0.250 120.270 120.500 0.034 0.000 2.500 161 R HA 0.422 4.762 4.340 -0.000 0.000 0.277 161 R C 0.322 176.637 176.300 0.025 0.000 1.026 161 R CA -0.347 55.778 56.100 0.043 0.000 1.058 161 R CB 0.745 31.085 30.300 0.068 0.000 1.078 161 R HN 0.156 nan 8.270 nan 0.000 0.509 162 T N 1.664 116.231 114.554 0.022 0.000 2.771 162 T HA 0.234 4.584 4.350 -0.000 0.000 0.291 162 T C 0.097 174.828 174.700 0.051 0.000 0.954 162 T CA -0.461 61.653 62.100 0.023 0.000 1.045 162 T CB 1.142 70.014 68.868 0.006 0.000 0.917 162 T HN 0.134 nan 8.240 nan 0.000 0.484 163 V N 4.905 124.849 119.914 0.049 0.000 2.385 163 V HA 0.273 4.392 4.120 -0.000 0.000 0.269 163 V C 0.113 176.250 176.094 0.072 0.000 1.043 163 V CA -0.627 61.715 62.300 0.070 0.000 0.906 163 V CB 1.029 32.885 31.823 0.055 0.000 0.995 163 V HN 0.666 nan 8.190 nan 0.000 0.467 164 V N 4.799 124.778 119.914 0.109 0.000 2.347 164 V HA 0.362 4.482 4.120 -0.000 0.000 0.280 164 V C 0.152 176.344 176.094 0.164 0.000 1.021 164 V CA -0.651 61.703 62.300 0.089 0.000 0.847 164 V CB 1.506 33.342 31.823 0.021 0.000 0.990 164 V HN 0.886 nan 8.190 nan 0.000 0.444 165 E N 2.890 123.161 120.200 0.118 0.000 2.313 165 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 165 E C -1.060 175.617 176.600 0.128 0.000 1.038 165 E CA -0.176 56.309 56.400 0.142 0.000 0.863 165 E CB 1.798 31.549 29.700 0.084 0.000 1.060 165 E HN 0.506 nan 8.360 nan 0.000 0.402 166 V N 3.380 123.404 119.914 0.185 0.000 2.686 166 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 166 V C -1.027 175.172 176.094 0.176 0.000 1.065 166 V CA -0.971 61.426 62.300 0.162 0.000 0.894 166 V CB 2.001 33.923 31.823 0.166 0.000 1.004 166 V HN 0.694 nan 8.190 nan 0.000 0.424 167 N N 1.631 120.418 118.700 0.145 0.000 2.249 167 N HA 0.714 5.453 4.740 -0.000 0.000 0.296 167 N C -1.180 174.356 175.510 0.043 0.000 1.051 167 N CA -0.590 52.492 53.050 0.053 0.000 0.815 167 N CB 2.191 40.679 38.487 0.003 0.000 1.487 167 N HN 0.622 nan 8.380 nan 0.000 0.475 168 S N 1.113 116.763 115.700 -0.083 0.000 2.482 168 S HA 0.546 5.016 4.470 -0.000 0.000 0.303 168 S C -1.324 173.089 174.600 -0.312 0.000 1.091 168 S CA -0.624 57.551 58.200 -0.041 0.000 1.057 168 S CB 0.482 63.723 63.200 0.069 0.000 1.031 168 S HN 0.384 nan 8.310 nan 0.000 0.485 169 Y N 0.250 120.591 120.300 0.068 0.000 2.524 169 Y HA 0.641 5.191 4.550 -0.000 0.000 0.344 169 Y C -0.247 175.678 175.900 0.042 0.000 1.012 169 Y CA -1.147 56.986 58.100 0.055 0.000 1.068 169 Y CB 1.334 39.817 38.460 0.039 0.000 1.249 169 Y HN 0.332 nan 8.280 nan 0.000 0.468 170 V N 2.549 122.576 119.914 0.189 0.000 2.376 170 V HA 0.681 4.801 4.120 -0.000 0.000 0.287 170 V C 0.450 176.615 176.094 0.119 0.000 1.015 170 V CA -0.030 62.342 62.300 0.120 0.000 0.834 170 V CB 0.626 32.499 31.823 0.084 0.000 1.001 170 V HN 1.121 nan 8.190 nan 0.000 0.428 171 G N 5.396 114.252 108.800 0.093 0.000 2.528 171 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.262 171 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.262 171 G C 0.263 175.216 174.900 0.088 0.000 1.200 171 G CA 0.523 45.666 45.100 0.070 0.000 0.951 171 G HN 0.739 nan 8.290 nan 0.000 0.566 172 E N 2.183 122.426 120.200 0.072 0.000 2.496 172 E HA 0.335 4.685 4.350 -0.000 0.000 0.202 172 E C 0.529 177.246 176.600 0.196 0.000 1.021 172 E CA 0.667 57.105 56.400 0.063 0.000 1.015 172 E CB -0.198 29.488 29.700 -0.022 0.000 1.102 172 E HN 0.629 nan 8.360 nan 0.000 0.452 173 E N 0.135 120.478 120.200 0.239 0.000 2.199 173 E HA 0.312 4.662 4.350 -0.000 0.000 0.269 173 E C -0.303 176.407 176.600 0.183 0.000 0.899 173 E CA -0.801 55.735 56.400 0.225 0.000 0.772 173 E CB 1.492 31.263 29.700 0.119 0.000 1.155 173 E HN 0.002 nan 8.360 nan 0.000 0.408 174 I N 3.486 124.088 120.570 0.053 0.000 2.533 174 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 174 I C 1.301 177.360 176.117 -0.097 0.000 1.109 174 I CA -0.274 60.865 61.300 -0.270 0.000 1.412 174 I CB 0.830 38.651 38.000 -0.298 0.000 1.396 174 I HN 0.611 nan 8.210 nan 0.000 0.543 175 V N 4.242 124.112 119.914 -0.073 0.000 3.621 175 V HA 0.320 4.440 4.120 -0.000 0.000 0.263 175 V C 0.063 176.249 176.094 0.153 0.000 1.272 175 V CA 0.303 62.641 62.300 0.064 0.000 1.080 175 V CB 0.197 32.083 31.823 0.104 0.000 0.816 175 V HN 0.618 nan 8.190 nan 0.000 0.451 176 F N 1.344 121.226 119.950 -0.114 0.000 2.615 176 F HA 0.736 5.263 4.527 -0.000 0.000 0.312 176 F C -0.681 175.022 175.800 -0.163 0.000 1.119 176 F CA 0.118 58.046 58.000 -0.121 0.000 0.979 176 F CB 1.916 40.879 39.000 -0.061 0.000 1.266 176 F HN 0.153 nan 8.300 nan 0.000 0.444 177 S N 3.428 118.601 115.700 -0.879 0.000 2.595 177 S HA 1.013 5.483 4.470 -0.000 0.000 0.281 177 S C -0.862 173.196 174.600 -0.903 0.000 1.117 177 S CA -0.374 57.441 58.200 -0.641 0.000 0.873 177 S CB 1.864 64.871 63.200 -0.321 0.000 1.108 177 S HN 1.435 nan 8.310 nan 0.000 0.477 178 G N 0.505 109.101 108.800 -0.341 0.000 2.742 178 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 178 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 178 G C -1.853 173.067 174.900 0.033 0.000 1.436 178 G CA -0.914 44.055 45.100 -0.218 0.000 0.928 178 G HN 0.809 nan 8.290 nan 0.000 0.520 179 R N 1.223 121.632 120.500 -0.151 0.000 2.360 179 R HA 0.623 4.963 4.340 -0.000 0.000 0.318 179 R C -1.410 174.813 176.300 -0.127 0.000 0.950 179 R CA -0.649 55.447 56.100 -0.005 0.000 0.837 179 R CB 0.721 30.997 30.300 -0.040 0.000 1.165 179 R HN 0.279 nan 8.270 nan 0.000 0.458 180 F N 2.417 122.389 119.950 0.036 0.000 2.444 180 F HA 0.288 4.815 4.527 -0.000 0.000 0.342 180 F C -0.245 175.582 175.800 0.045 0.000 1.121 180 F CA -0.776 57.257 58.000 0.054 0.000 0.997 180 F CB 1.934 40.960 39.000 0.043 0.000 1.130 180 F HN 0.473 nan 8.300 nan 0.000 0.454 181 D N 4.259 124.769 120.400 0.184 0.000 2.359 181 D HA 0.344 4.984 4.640 -0.000 0.000 0.230 181 D C -0.235 176.167 176.300 0.170 0.000 1.118 181 D CA -0.240 53.846 54.000 0.143 0.000 0.844 181 D CB 0.786 41.644 40.800 0.096 0.000 1.059 181 D HN 0.139 nan 8.370 nan 0.000 0.493 182 M N 2.245 121.935 119.600 0.151 0.000 2.367 182 M HA 0.300 4.780 4.480 -0.000 0.000 0.339 182 M C -0.542 175.847 176.300 0.148 0.000 1.177 182 M CA -0.872 54.517 55.300 0.148 0.000 1.068 182 M CB 1.118 33.773 32.600 0.091 0.000 1.602 182 M HN 0.451 nan 8.290 nan 0.000 0.457 183 Y N 2.722 123.050 120.300 0.047 0.000 2.453 183 Y HA 0.608 5.158 4.550 -0.000 0.000 0.326 183 Y C 0.380 176.295 175.900 0.025 0.000 1.186 183 Y CA -0.250 57.870 58.100 0.034 0.000 1.200 183 Y CB 1.243 39.724 38.460 0.035 0.000 1.247 183 Y HN 0.773 nan 8.280 nan 0.000 0.482 184 R N 0.558 120.345 120.500 -1.187 0.000 4.512 184 R HA 0.604 4.944 4.340 -0.000 0.000 0.113 184 R C -1.064 174.868 176.300 -0.612 0.000 1.445 184 R CA 0.036 55.700 56.100 -0.727 0.000 1.001 184 R CB 0.131 30.248 30.300 -0.305 0.000 1.175 184 R HN 0.651 nan 8.270 nan 0.000 0.408 185 S N -0.131 115.341 115.700 -0.379 0.000 3.967 185 S HA 0.329 4.799 4.470 -0.000 0.000 0.099 185 S C -0.903 173.631 174.600 -0.110 0.000 0.849 185 S CA -0.979 57.123 58.200 -0.163 0.000 0.813 185 S CB -0.371 62.792 63.200 -0.061 0.000 1.137 185 S HN 0.510 nan 8.310 nan 0.000 0.698 186 K N 0.000 120.333 120.400 -0.112 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 186 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543