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 2ghp_1_F DATA FIRST_RESID 41 DATA SEQUENCE TTVLVKNLPK SYNQNKVYKY FKHCGPIIHV DVADSLKKNF RFARIEFARY DATA SEQUENCE DGALAAITKT HKVVGQNEII VSHLTECTLW XTNFPPSYTQ RNIRDLLQDI DATA SEQUENCE NVVALSIRLP SLRFNTSRRF AYIDVTSKED ARYCVEKLNG LKIEGYTLVT DATA SEQUENCE KVSNPLXXXX XXXXXTLEGR EIXIRNLSTE LLDENLLRES FEGFGSIEKI DATA SEQUENCE NIPAGQKXXX FNNCCAFXVF ENKDSAERAL QXNRSLLGNR EISVSLADKK DATA SEQUENCE P 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.883 174.700 0.305 0.000 1.109 41 T CA 0.000 62.292 62.100 0.321 0.000 1.349 41 T CB 0.000 69.023 68.868 0.258 0.000 0.612 42 T N 2.114 116.812 114.554 0.241 0.000 2.928 42 T HA 0.780 5.130 4.350 -0.000 0.000 0.284 42 T C -0.618 174.185 174.700 0.171 0.000 1.008 42 T CA -0.490 61.717 62.100 0.177 0.000 1.057 42 T CB 2.268 71.210 68.868 0.123 0.000 1.018 42 T HN 0.215 nan 8.240 nan 0.000 0.493 43 V N 2.239 122.218 119.914 0.108 0.000 2.925 43 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 43 V C -0.903 175.202 176.094 0.017 0.000 1.104 43 V CA -0.944 61.391 62.300 0.059 0.000 0.954 43 V CB 2.414 34.294 31.823 0.095 0.000 1.022 43 V HN 0.702 nan 8.190 nan 0.000 0.427 44 L N 4.315 125.552 121.223 0.024 0.000 2.307 44 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 44 L C -1.157 175.748 176.870 0.059 0.000 1.023 44 L CA -0.514 54.359 54.840 0.055 0.000 0.810 44 L CB 1.857 43.965 42.059 0.081 0.000 1.231 44 L HN 0.455 nan 8.230 nan 0.000 0.423 45 V N 5.148 125.119 119.914 0.094 0.000 2.378 45 V HA 0.385 4.505 4.120 -0.000 0.000 0.288 45 V C -0.117 176.084 176.094 0.178 0.000 1.016 45 V CA -0.757 61.604 62.300 0.103 0.000 0.840 45 V CB 1.678 33.548 31.823 0.078 0.000 0.994 45 V HN 0.671 nan 8.190 nan 0.000 0.431 46 K N 3.919 124.376 120.400 0.094 0.000 2.156 46 K HA 0.485 4.805 4.320 -0.000 0.000 0.254 46 K C 0.499 176.911 176.600 -0.313 0.000 0.950 46 K CA -0.466 55.792 56.287 -0.048 0.000 0.849 46 K CB 0.772 33.303 32.500 0.052 0.000 1.100 46 K HN 0.600 nan 8.250 nan 0.000 0.434 47 N N 1.591 119.885 118.700 -0.677 0.000 2.815 47 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 47 N C -1.386 173.924 175.510 -0.334 0.000 1.114 47 N CA 0.474 53.048 53.050 -0.793 0.000 0.717 47 N CB -1.315 36.727 38.487 -0.742 0.000 1.074 47 N HN 0.536 nan 8.380 nan 0.000 0.555 48 L N 0.179 121.301 121.223 -0.169 0.000 2.439 48 L HA 0.389 4.729 4.340 -0.000 0.000 0.269 48 L C -1.464 175.305 176.870 -0.168 0.000 1.179 48 L CA -1.556 53.163 54.840 -0.202 0.000 0.828 48 L CB 0.318 42.323 42.059 -0.091 0.000 1.106 48 L HN 0.044 nan 8.230 nan 0.000 0.467 49 P HA -0.023 nan 4.420 nan 0.000 0.268 49 P C -0.306 176.994 177.300 0.001 0.000 1.208 49 P CA -0.186 62.820 63.100 -0.156 0.000 0.777 49 P CB 0.367 31.934 31.700 -0.222 0.000 0.875 50 K N -0.013 120.411 120.400 0.040 0.000 2.442 50 K HA -0.047 4.273 4.320 -0.000 0.000 0.198 50 K C 0.868 177.519 176.600 0.084 0.000 1.042 50 K CA 1.354 57.674 56.287 0.055 0.000 0.958 50 K CB -0.426 32.092 32.500 0.029 0.000 0.766 50 K HN 0.356 nan 8.250 nan 0.000 0.474 51 S N -0.582 115.197 115.700 0.132 0.000 2.575 51 S HA 0.140 4.610 4.470 -0.000 0.000 0.237 51 S C -0.512 174.222 174.600 0.223 0.000 0.975 51 S CA -0.904 57.382 58.200 0.143 0.000 0.960 51 S CB -0.270 62.996 63.200 0.110 0.000 0.822 51 S HN 0.167 nan 8.310 nan 0.000 0.472 52 Y N 4.987 125.304 120.300 0.027 0.000 2.393 52 Y HA 0.397 4.946 4.550 -0.000 0.000 0.338 52 Y C 0.766 176.697 175.900 0.051 0.000 1.029 52 Y CA -1.412 56.712 58.100 0.040 0.000 1.239 52 Y CB 0.376 38.861 38.460 0.043 0.000 1.170 52 Y HN 0.476 nan 8.280 nan 0.000 0.515 53 N N 2.050 120.769 118.700 0.031 0.000 2.530 53 N HA 0.102 4.842 4.740 -0.000 0.000 0.283 53 N C 0.531 176.071 175.510 0.051 0.000 1.238 53 N CA -0.495 52.579 53.050 0.040 0.000 0.971 53 N CB 0.554 39.045 38.487 0.007 0.000 1.195 53 N HN 0.613 nan 8.380 nan 0.000 0.583 54 Q N -0.281 119.553 119.800 0.056 0.000 2.152 54 Q HA -0.146 4.193 4.340 -0.000 0.000 0.206 54 Q C 1.189 177.247 176.000 0.097 0.000 0.985 54 Q CA 1.255 57.104 55.803 0.077 0.000 0.863 54 Q CB -0.302 28.462 28.738 0.043 0.000 0.904 54 Q HN 0.587 nan 8.270 nan 0.000 0.422 55 N N 1.055 119.784 118.700 0.049 0.000 2.058 55 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 55 N C 1.666 177.222 175.510 0.076 0.000 1.037 55 N CA 1.101 54.191 53.050 0.066 0.000 0.848 55 N CB -0.000 38.494 38.487 0.012 0.000 1.021 55 N HN 0.288 nan 8.380 nan 0.000 0.422 56 K N 0.751 121.107 120.400 -0.072 0.000 2.097 56 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 56 K C 2.126 178.729 176.600 0.005 0.000 1.049 56 K CA 0.782 56.925 56.287 -0.241 0.000 0.933 56 K CB -0.149 31.822 32.500 -0.882 0.000 0.717 56 K HN 0.022 nan 8.250 nan 0.000 0.442 57 V N 0.763 120.777 119.914 0.167 0.000 2.307 57 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 57 V C 2.125 178.493 176.094 0.457 0.000 1.045 57 V CA 1.666 64.218 62.300 0.420 0.000 1.024 57 V CB -0.660 31.379 31.823 0.359 0.000 0.651 57 V HN 0.230 nan 8.190 nan 0.000 0.449 58 Y N 1.171 121.587 120.300 0.194 0.000 2.053 58 Y HA -0.304 4.246 4.550 -0.000 0.000 0.277 58 Y C 2.673 178.662 175.900 0.149 0.000 1.159 58 Y CA 2.261 60.448 58.100 0.144 0.000 1.125 58 Y CB -0.402 38.088 38.460 0.051 0.000 0.969 58 Y HN 0.087 nan 8.280 nan 0.000 0.492 59 K N -1.114 119.370 120.400 0.141 0.000 2.052 59 K HA -0.349 3.971 4.320 -0.000 0.000 0.215 59 K C 2.132 178.754 176.600 0.037 0.000 1.053 59 K CA 2.281 58.595 56.287 0.045 0.000 0.934 59 K CB -0.794 31.765 32.500 0.099 0.000 0.717 59 K HN 0.471 nan 8.250 nan 0.000 0.450 60 Y N -0.374 119.932 120.300 0.009 0.000 2.145 60 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 60 Y C 1.659 177.444 175.900 -0.192 0.000 1.145 60 Y CA 1.749 59.796 58.100 -0.088 0.000 1.148 60 Y CB -0.115 38.266 38.460 -0.131 0.000 0.981 60 Y HN 0.034 nan 8.280 nan 0.000 0.507 61 F N 0.215 120.180 119.950 0.025 0.000 2.746 61 F HA 0.096 4.623 4.527 -0.000 0.000 0.297 61 F C 2.064 177.807 175.800 -0.095 0.000 1.113 61 F CA 0.359 58.357 58.000 -0.003 0.000 1.367 61 F CB -0.192 38.916 39.000 0.180 0.000 1.111 61 F HN -0.018 nan 8.300 nan 0.000 0.590 62 K N -0.275 119.982 120.400 -0.238 0.000 2.218 62 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 62 K C 1.261 177.696 176.600 -0.274 0.000 1.046 62 K CA 1.904 57.907 56.287 -0.474 0.000 0.933 62 K CB -0.678 31.240 32.500 -0.970 0.000 0.728 62 K HN 0.311 nan 8.250 nan 0.000 0.454 63 H N 0.065 119.068 119.070 -0.113 0.000 2.547 63 H HA 0.054 4.610 4.556 -0.000 0.000 0.272 63 H C 1.795 177.086 175.328 -0.061 0.000 0.989 63 H CA 0.894 56.886 56.048 -0.095 0.000 1.214 63 H CB -0.059 29.616 29.762 -0.145 0.000 1.389 63 H HN 0.376 nan 8.280 nan 0.000 0.577 64 C N 0.061 119.407 119.300 0.076 0.000 2.464 64 C HA 0.340 4.800 4.460 -0.000 0.000 0.278 64 C C 1.651 176.625 174.990 -0.027 0.000 1.375 64 C CA 0.649 59.671 59.018 0.008 0.000 1.761 64 C CB -0.447 27.299 27.740 0.010 0.000 1.944 64 C HN 0.699 nan 8.230 nan 0.000 0.509 65 G N -0.818 108.039 108.800 0.095 0.000 2.328 65 G HA2 0.361 4.321 3.960 -0.000 0.000 0.299 65 G HA3 0.361 4.321 3.960 -0.000 0.000 0.299 65 G C -3.403 171.634 174.900 0.227 0.000 1.435 65 G CA -0.914 44.256 45.100 0.116 0.000 0.865 65 G HN -0.166 nan 8.290 nan 0.000 0.601 66 P HA 0.290 nan 4.420 nan 0.000 0.261 66 P C -0.254 177.171 177.300 0.208 0.000 1.183 66 P CA 0.285 63.479 63.100 0.157 0.000 0.761 66 P CB 0.402 32.168 31.700 0.110 0.000 0.785 67 I N 4.156 124.804 120.570 0.130 0.000 2.354 67 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 67 I C 1.481 177.569 176.117 -0.048 0.000 0.989 67 I CA -0.416 60.871 61.300 -0.023 0.000 1.188 67 I CB 1.531 39.526 38.000 -0.007 0.000 1.342 67 I HN 0.337 nan 8.210 nan 0.000 0.457 68 I N 4.154 124.638 120.570 -0.143 0.000 2.628 68 I HA 0.049 4.219 4.170 -0.000 0.000 0.255 68 I C 0.188 176.012 176.117 -0.487 0.000 1.119 68 I CA 0.369 61.509 61.300 -0.267 0.000 1.448 68 I CB 0.147 38.014 38.000 -0.222 0.000 1.133 68 I HN 0.562 nan 8.210 nan 0.000 0.438 69 H N -0.898 118.122 119.070 -0.084 0.000 2.894 69 H HA 0.514 5.070 4.556 -0.000 0.000 0.367 69 H C -1.183 174.091 175.328 -0.090 0.000 1.144 69 H CA -0.617 55.388 56.048 -0.072 0.000 1.180 69 H CB 2.468 32.200 29.762 -0.050 0.000 1.758 69 H HN -0.290 nan 8.280 nan 0.000 0.541 70 V N 2.973 122.945 119.914 0.096 0.000 2.487 70 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 70 V C -0.532 175.592 176.094 0.051 0.000 1.028 70 V CA -0.659 61.672 62.300 0.050 0.000 0.860 70 V CB 1.731 33.603 31.823 0.082 0.000 0.991 70 V HN 0.781 nan 8.190 nan 0.000 0.427 71 D N 2.478 122.900 120.400 0.037 0.000 2.738 71 D HA 0.600 5.240 4.640 -0.000 0.000 0.237 71 D C -1.335 175.003 176.300 0.064 0.000 1.123 71 D CA -0.213 53.809 54.000 0.037 0.000 0.856 71 D CB 3.115 43.922 40.800 0.011 0.000 1.552 71 D HN 0.285 nan 8.370 nan 0.000 0.480 72 V N 1.326 121.284 119.914 0.074 0.000 2.531 72 V HA 0.731 4.851 4.120 -0.000 0.000 0.301 72 V C -0.561 175.594 176.094 0.102 0.000 1.034 72 V CA -0.413 61.952 62.300 0.109 0.000 0.865 72 V CB 1.618 33.510 31.823 0.115 0.000 0.995 72 V HN 0.718 nan 8.190 nan 0.000 0.424 73 A N 3.622 126.532 122.820 0.149 0.000 2.414 73 A HA 0.753 5.073 4.320 -0.000 0.000 0.306 73 A C -0.852 176.827 177.584 0.158 0.000 1.054 73 A CA -0.705 51.411 52.037 0.132 0.000 0.724 73 A CB 1.196 20.261 19.000 0.108 0.000 1.267 73 A HN 0.711 nan 8.150 nan 0.000 0.418 74 D N 1.940 122.382 120.400 0.071 0.000 2.443 74 D HA 0.313 4.953 4.640 -0.000 0.000 0.239 74 D C 1.172 177.465 176.300 -0.011 0.000 1.136 74 D CA 0.896 54.892 54.000 -0.005 0.000 0.879 74 D CB 0.907 41.689 40.800 -0.029 0.000 1.195 74 D HN 0.631 nan 8.370 nan 0.000 0.443 75 S N 2.021 117.553 115.700 -0.280 0.000 2.589 75 S HA 0.015 4.485 4.470 -0.000 0.000 0.265 75 S C 1.357 175.835 174.600 -0.203 0.000 1.342 75 S CA -0.768 57.169 58.200 -0.438 0.000 1.005 75 S CB 0.671 62.963 63.200 -1.514 0.000 0.909 75 S HN 0.284 nan 8.310 nan 0.000 0.555 76 L N 1.443 122.601 121.223 -0.109 0.000 1.971 76 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 76 L C 2.418 179.243 176.870 -0.075 0.000 1.072 76 L CA 1.972 56.778 54.840 -0.055 0.000 0.758 76 L CB -1.405 40.647 42.059 -0.011 0.000 0.889 76 L HN 0.800 nan 8.230 nan 0.000 0.433 77 K N -0.650 119.694 120.400 -0.094 0.000 2.525 77 K HA -0.028 4.292 4.320 -0.000 0.000 0.192 77 K C 0.487 177.034 176.600 -0.089 0.000 1.029 77 K CA -0.006 56.241 56.287 -0.067 0.000 1.029 77 K CB 0.116 32.595 32.500 -0.035 0.000 0.814 77 K HN 0.193 nan 8.250 nan 0.000 0.503 78 K N 0.157 120.467 120.400 -0.149 0.000 3.341 78 K HA -0.170 4.149 4.320 -0.000 0.000 0.305 78 K C 0.051 176.584 176.600 -0.111 0.000 1.270 78 K CA 0.993 57.202 56.287 -0.130 0.000 0.897 78 K CB -1.241 31.217 32.500 -0.069 0.000 1.264 78 K HN 0.359 nan 8.250 nan 0.000 0.468 79 N N 0.493 119.118 118.700 -0.126 0.000 2.373 79 N HA 0.057 4.797 4.740 -0.000 0.000 0.181 79 N C 0.410 175.954 175.510 0.056 0.000 1.082 79 N CA 0.541 53.579 53.050 -0.020 0.000 0.885 79 N CB -0.056 38.457 38.487 0.043 0.000 0.977 79 N HN 0.361 nan 8.380 nan 0.000 0.462 80 F N -1.560 118.329 119.950 -0.102 0.000 2.715 80 F HA 0.670 5.197 4.527 -0.000 0.000 0.318 80 F C -1.011 174.688 175.800 -0.167 0.000 1.141 80 F CA -1.577 56.330 58.000 -0.155 0.000 0.950 80 F CB 1.274 40.139 39.000 -0.225 0.000 1.374 80 F HN -0.341 nan 8.300 nan 0.000 0.477 81 R N 0.795 121.367 120.500 0.121 0.000 2.740 81 R HA 0.599 4.939 4.340 -0.000 0.000 0.282 81 R C -1.858 174.501 176.300 0.098 0.000 0.969 81 R CA -0.736 55.395 56.100 0.051 0.000 0.918 81 R CB 2.128 32.490 30.300 0.103 0.000 1.175 81 R HN 0.554 nan 8.270 nan 0.000 0.464 82 F N 0.528 120.582 119.950 0.173 0.000 2.403 82 F HA 0.655 5.182 4.527 -0.000 0.000 0.326 82 F C 0.535 176.396 175.800 0.101 0.000 1.081 82 F CA -0.413 57.684 58.000 0.162 0.000 1.041 82 F CB 1.651 40.725 39.000 0.123 0.000 1.234 82 F HN 0.527 nan 8.300 nan 0.000 0.503 83 A N 1.897 124.890 122.820 0.288 0.000 2.498 83 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 83 A C -1.175 176.462 177.584 0.088 0.000 1.075 83 A CA -0.861 51.270 52.037 0.157 0.000 0.714 83 A CB 1.742 20.813 19.000 0.118 0.000 1.299 83 A HN 0.760 nan 8.150 nan 0.000 0.407 84 R N 1.854 122.378 120.500 0.040 0.000 2.310 84 R HA 0.642 4.982 4.340 -0.000 0.000 0.324 84 R C -1.707 174.563 176.300 -0.050 0.000 0.955 84 R CA -0.365 55.736 56.100 0.001 0.000 0.830 84 R CB 0.527 30.834 30.300 0.011 0.000 1.154 84 R HN 0.673 nan 8.270 nan 0.000 0.458 85 I N 3.167 123.663 120.570 -0.124 0.000 2.389 85 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 85 I C -0.213 175.744 176.117 -0.266 0.000 0.999 85 I CA -0.521 60.616 61.300 -0.271 0.000 1.129 85 I CB 1.980 39.672 38.000 -0.513 0.000 1.288 85 I HN 0.512 nan 8.210 nan 0.000 0.444 86 E N 6.527 126.589 120.200 -0.230 0.000 2.113 86 E HA 0.420 4.770 4.350 -0.000 0.000 0.273 86 E C -1.300 175.165 176.600 -0.225 0.000 0.924 86 E CA -0.606 55.733 56.400 -0.101 0.000 0.764 86 E CB 0.877 30.611 29.700 0.056 0.000 1.104 86 E HN 0.319 nan 8.360 nan 0.000 0.406 87 F N 2.023 121.997 119.950 0.040 0.000 2.371 87 F HA 0.330 4.857 4.527 -0.000 0.000 0.329 87 F C 1.432 177.258 175.800 0.044 0.000 1.107 87 F CA -0.243 57.778 58.000 0.035 0.000 1.137 87 F CB 1.164 40.178 39.000 0.022 0.000 1.214 87 F HN 0.642 nan 8.300 nan 0.000 0.536 88 A N 2.403 125.356 122.820 0.222 0.000 1.902 88 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 88 A C 0.915 178.593 177.584 0.156 0.000 1.181 88 A CA 1.260 53.382 52.037 0.141 0.000 0.623 88 A CB -0.245 18.819 19.000 0.107 0.000 0.818 88 A HN 0.745 nan 8.150 nan 0.000 0.443 89 R N -3.704 116.907 120.500 0.185 0.000 2.744 89 R HA 0.431 4.771 4.340 -0.000 0.000 0.279 89 R C 0.294 176.697 176.300 0.172 0.000 0.977 89 R CA -0.679 55.517 56.100 0.160 0.000 0.906 89 R CB 0.810 31.178 30.300 0.113 0.000 1.197 89 R HN 0.262 nan 8.270 nan 0.000 0.463 90 Y N 2.400 122.736 120.300 0.060 0.000 2.181 90 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 90 Y C 1.793 177.689 175.900 -0.007 0.000 1.179 90 Y CA 2.653 60.785 58.100 0.053 0.000 1.179 90 Y CB 0.062 38.554 38.460 0.053 0.000 0.973 90 Y HN 0.742 nan 8.280 nan 0.000 0.519 91 D N -1.742 118.635 120.400 -0.039 0.000 2.269 91 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 91 D C 2.322 178.453 176.300 -0.283 0.000 0.963 91 D CA 1.062 54.965 54.000 -0.162 0.000 0.864 91 D CB -1.173 39.605 40.800 -0.037 0.000 0.936 91 D HN 0.434 nan 8.370 nan 0.000 0.505 92 G N 1.151 109.768 108.800 -0.305 0.000 2.421 92 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 92 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 92 G C 1.832 175.927 174.900 -1.342 0.000 1.171 92 G CA 1.654 46.356 45.100 -0.663 0.000 0.775 92 G HN 0.491 nan 8.290 nan 0.000 0.543 93 A N 0.564 122.801 122.820 -0.972 0.000 1.877 93 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 93 A C 2.436 179.680 177.584 -0.565 0.000 1.186 93 A CA 1.231 52.850 52.037 -0.696 0.000 0.620 93 A CB -0.478 18.387 19.000 -0.226 0.000 0.822 93 A HN 0.325 nan 8.150 nan 0.000 0.443 94 L N -0.791 120.097 121.223 -0.558 0.000 2.013 94 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 94 L C 3.109 179.808 176.870 -0.286 0.000 1.073 94 L CA 1.698 56.293 54.840 -0.409 0.000 0.753 94 L CB -0.819 41.021 42.059 -0.364 0.000 0.890 94 L HN 0.504 nan 8.230 nan 0.000 0.432 95 A N -0.383 122.254 122.820 -0.305 0.000 1.933 95 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 95 A C 2.495 179.992 177.584 -0.145 0.000 1.175 95 A CA 1.615 53.527 52.037 -0.208 0.000 0.628 95 A CB -0.521 18.357 19.000 -0.204 0.000 0.814 95 A HN 0.452 nan 8.150 nan 0.000 0.444 96 A N 0.073 122.772 122.820 -0.201 0.000 1.902 96 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 96 A C 2.080 179.724 177.584 0.101 0.000 1.181 96 A CA 1.452 53.553 52.037 0.106 0.000 0.623 96 A CB -0.613 18.465 19.000 0.130 0.000 0.818 96 A HN 0.490 nan 8.150 nan 0.000 0.443 97 I N 0.569 121.094 120.570 -0.075 0.000 2.264 97 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 97 I C 2.759 178.860 176.117 -0.025 0.000 1.111 97 I CA 1.821 63.073 61.300 -0.080 0.000 1.382 97 I CB -0.598 37.286 38.000 -0.194 0.000 1.060 97 I HN 0.558 nan 8.210 nan 0.000 0.418 98 T N -1.366 113.168 114.554 -0.033 0.000 2.996 98 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 98 T C 1.544 176.255 174.700 0.018 0.000 1.126 98 T CA 0.829 62.922 62.100 -0.011 0.000 1.103 98 T CB -0.225 68.624 68.868 -0.032 0.000 0.870 98 T HN 0.164 nan 8.240 nan 0.000 0.528 99 K N 1.301 121.735 120.400 0.057 0.000 2.487 99 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 99 K C 0.994 177.653 176.600 0.100 0.000 1.027 99 K CA 0.052 56.398 56.287 0.098 0.000 1.054 99 K CB -0.278 32.325 32.500 0.172 0.000 0.824 99 K HN 0.393 nan 8.250 nan 0.000 0.510 100 T N 0.556 115.133 114.554 0.039 0.000 2.898 100 T HA 0.011 4.361 4.350 -0.000 0.000 0.301 100 T C 0.384 175.056 174.700 -0.047 0.000 1.049 100 T CA 0.073 62.130 62.100 -0.072 0.000 1.095 100 T CB 0.174 68.942 68.868 -0.166 0.000 0.976 100 T HN 0.448 nan 8.240 nan 0.000 0.539 101 H N 0.040 119.118 119.070 0.013 0.000 3.141 101 H HA -0.120 4.436 4.556 -0.000 0.000 0.260 101 H C 0.377 175.700 175.328 -0.008 0.000 1.132 101 H CA 0.955 56.999 56.048 -0.008 0.000 1.171 101 H CB -1.197 28.560 29.762 -0.008 0.000 1.274 101 H HN 0.568 nan 8.280 nan 0.000 0.329 102 K N 0.734 121.178 120.400 0.074 0.000 2.126 102 K HA 0.476 4.796 4.320 -0.000 0.000 0.257 102 K C 0.540 177.137 176.600 -0.005 0.000 1.007 102 K CA -0.596 55.721 56.287 0.050 0.000 0.928 102 K CB 1.769 34.319 32.500 0.083 0.000 1.013 102 K HN -0.154 nan 8.250 nan 0.000 0.473 103 V N 2.483 122.385 119.914 -0.020 0.000 2.407 103 V HA 0.181 4.301 4.120 -0.000 0.000 0.278 103 V C -0.267 175.752 176.094 -0.126 0.000 1.037 103 V CA -0.677 61.581 62.300 -0.070 0.000 0.900 103 V CB 1.395 33.188 31.823 -0.050 0.000 0.983 103 V HN 0.391 nan 8.190 nan 0.000 0.459 104 V N 5.100 124.880 119.914 -0.224 0.000 2.444 104 V HA 0.822 4.942 4.120 -0.000 0.000 0.294 104 V C 0.885 176.798 176.094 -0.300 0.000 1.022 104 V CA 0.632 62.724 62.300 -0.347 0.000 0.850 104 V CB 0.610 32.073 31.823 -0.601 0.000 0.992 104 V HN 1.196 nan 8.190 nan 0.000 0.426 105 G N 4.758 113.446 108.800 -0.187 0.000 2.557 105 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.292 105 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.292 105 G C 0.443 175.288 174.900 -0.092 0.000 1.162 105 G CA 0.623 45.651 45.100 -0.121 0.000 0.964 105 G HN 0.589 nan 8.290 nan 0.000 0.541 106 Q N 1.095 120.835 119.800 -0.100 0.000 2.189 106 Q HA 0.220 4.560 4.340 -0.000 0.000 0.223 106 Q C 0.071 176.016 176.000 -0.091 0.000 0.828 106 Q CA -0.020 55.740 55.803 -0.073 0.000 0.967 106 Q CB 0.735 29.443 28.738 -0.050 0.000 1.139 106 Q HN 0.517 nan 8.270 nan 0.000 0.497 107 N N 1.714 120.333 118.700 -0.134 0.000 2.443 107 N HA 0.120 4.860 4.740 -0.000 0.000 0.295 107 N C -0.709 174.713 175.510 -0.146 0.000 1.076 107 N CA -0.246 52.713 53.050 -0.151 0.000 0.919 107 N CB 1.375 39.741 38.487 -0.201 0.000 1.176 107 N HN 0.063 nan 8.380 nan 0.000 0.487 108 E N 2.360 122.487 120.200 -0.122 0.000 2.194 108 E HA 0.207 4.557 4.350 -0.000 0.000 0.284 108 E C -0.170 176.351 176.600 -0.130 0.000 1.035 108 E CA -0.541 55.806 56.400 -0.090 0.000 0.836 108 E CB 0.401 30.079 29.700 -0.037 0.000 1.070 108 E HN 0.578 nan 8.360 nan 0.000 0.401 109 I N 1.253 121.751 120.570 -0.120 0.000 2.797 109 I HA 0.475 4.645 4.170 -0.000 0.000 0.310 109 I C -0.608 175.427 176.117 -0.137 0.000 0.990 109 I CA -1.014 60.206 61.300 -0.134 0.000 1.228 109 I CB 1.044 38.993 38.000 -0.085 0.000 1.406 109 I HN 0.387 nan 8.210 nan 0.000 0.534 110 I N 3.919 124.406 120.570 -0.138 0.000 2.465 110 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 110 I C -0.685 175.397 176.117 -0.058 0.000 1.014 110 I CA -0.518 60.684 61.300 -0.165 0.000 1.093 110 I CB 2.002 39.907 38.000 -0.158 0.000 1.267 110 I HN 0.339 nan 8.210 nan 0.000 0.431 111 V N 5.146 125.025 119.914 -0.058 0.000 2.487 111 V HA 0.810 4.930 4.120 -0.000 0.000 0.298 111 V C -0.359 175.711 176.094 -0.040 0.000 1.028 111 V CA -0.410 61.891 62.300 0.001 0.000 0.860 111 V CB 1.638 33.509 31.823 0.079 0.000 0.991 111 V HN 0.848 nan 8.190 nan 0.000 0.427 112 S N 2.627 118.308 115.700 -0.033 0.000 2.596 112 S HA 0.546 5.016 4.470 -0.000 0.000 0.270 112 S C -0.929 173.645 174.600 -0.042 0.000 1.155 112 S CA -0.976 57.199 58.200 -0.041 0.000 0.827 112 S CB 1.535 64.751 63.200 0.026 0.000 1.130 112 S HN 0.659 nan 8.310 nan 0.000 0.467 113 H N 0.705 119.804 119.070 0.048 0.000 3.004 113 H HA 0.234 4.790 4.556 -0.000 0.000 0.316 113 H C -0.579 174.787 175.328 0.064 0.000 1.014 113 H CA 0.141 56.228 56.048 0.066 0.000 1.454 113 H CB 0.722 30.534 29.762 0.083 0.000 1.472 113 H HN 0.455 nan 8.280 nan 0.000 0.571 114 L N 4.224 125.557 121.223 0.184 0.000 2.255 114 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 114 L C 0.197 177.144 176.870 0.128 0.000 1.046 114 L CA -0.002 54.912 54.840 0.124 0.000 0.816 114 L CB 1.040 43.152 42.059 0.088 0.000 1.197 114 L HN 0.650 nan 8.230 nan 0.000 0.427 115 T N 2.209 116.825 114.554 0.103 0.000 2.912 115 T HA 0.429 4.779 4.350 -0.000 0.000 0.299 115 T C -0.143 174.596 174.700 0.065 0.000 1.052 115 T CA -0.198 61.953 62.100 0.085 0.000 0.996 115 T CB 0.931 69.844 68.868 0.075 0.000 1.070 115 T HN 0.729 nan 8.240 nan 0.000 0.465 116 E N 1.450 121.686 120.200 0.062 0.000 2.440 116 E HA -0.181 4.169 4.350 -0.000 0.000 0.246 116 E C -0.067 176.562 176.600 0.049 0.000 1.165 116 E CA 0.546 56.978 56.400 0.054 0.000 0.726 116 E CB -2.109 27.617 29.700 0.043 0.000 1.271 116 E HN 0.613 nan 8.360 nan 0.000 0.397 117 C N 0.558 119.890 119.300 0.053 0.000 2.647 117 C HA 0.156 4.616 4.460 -0.000 0.000 0.296 117 C C 0.614 175.636 174.990 0.053 0.000 1.403 117 C CA -0.130 58.911 59.018 0.039 0.000 1.781 117 C CB -0.420 27.335 27.740 0.026 0.000 2.464 117 C HN 0.261 nan 8.230 nan 0.000 0.559 118 T N 2.812 117.416 114.554 0.083 0.000 2.770 118 T HA 0.635 4.984 4.350 -0.000 0.000 0.283 118 T C -0.477 174.303 174.700 0.134 0.000 0.988 118 T CA -0.167 62.018 62.100 0.141 0.000 0.957 118 T CB 1.134 70.118 68.868 0.194 0.000 0.930 118 T HN 0.365 nan 8.240 nan 0.000 0.443 119 L N 0.794 122.081 121.223 0.107 0.000 2.354 119 L HA 0.922 5.261 4.340 -0.000 0.000 0.264 119 L C -0.457 176.403 176.870 -0.017 0.000 1.008 119 L CA -1.109 53.717 54.840 -0.023 0.000 0.819 119 L CB 1.472 43.462 42.059 -0.115 0.000 1.339 119 L HN 0.720 nan 8.230 nan 0.000 0.420 123 N N 0.377 118.907 118.700 -0.284 0.000 2.735 123 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 123 N C -0.365 174.982 175.510 -0.272 0.000 1.083 123 N CA 1.363 54.264 53.050 -0.247 0.000 0.703 123 N CB -1.662 36.825 38.487 -0.000 0.000 1.005 123 N HN 0.520 nan 8.380 nan 0.000 0.550 124 F N -1.858 117.958 119.950 -0.222 0.000 2.368 124 F HA 0.757 5.284 4.527 -0.000 0.000 0.315 124 F C -1.689 173.694 175.800 -0.696 0.000 1.145 124 F CA -2.706 55.044 58.000 -0.416 0.000 1.095 124 F CB -0.437 38.365 39.000 -0.329 0.000 1.286 124 F HN -0.128 nan 8.300 nan 0.000 0.530 125 P HA 0.085 nan 4.420 nan 0.000 0.266 125 P C -2.108 175.057 177.300 -0.225 0.000 1.195 125 P CA -0.644 62.128 63.100 -0.547 0.000 0.768 125 P CB 0.215 31.785 31.700 -0.217 0.000 0.838 126 P HA -0.208 nan 4.420 nan 0.000 0.217 126 P C 1.250 178.596 177.300 0.076 0.000 1.148 126 P CA 1.735 64.797 63.100 -0.063 0.000 0.828 126 P CB -0.277 31.399 31.700 -0.040 0.000 0.783 127 S N -3.542 112.227 115.700 0.115 0.000 2.561 127 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 127 S C 0.633 175.386 174.600 0.254 0.000 0.977 127 S CA -0.061 58.233 58.200 0.158 0.000 0.926 127 S CB -1.208 62.080 63.200 0.146 0.000 0.769 127 S HN -0.016 nan 8.310 nan 0.000 0.533 128 Y N 4.426 124.783 120.300 0.095 0.000 2.650 128 Y HA 0.243 4.793 4.550 -0.000 0.000 0.331 128 Y C 1.435 177.349 175.900 0.022 0.000 1.165 128 Y CA -0.631 57.505 58.100 0.061 0.000 1.473 128 Y CB -0.163 38.344 38.460 0.079 0.000 1.224 128 Y HN 0.336 nan 8.280 nan 0.000 0.533 129 T N -0.109 114.418 114.554 -0.045 0.000 2.881 129 T HA 0.163 4.513 4.350 -0.000 0.000 0.278 129 T C 1.111 175.725 174.700 -0.144 0.000 0.982 129 T CA -0.656 61.405 62.100 -0.065 0.000 0.989 129 T CB 1.210 70.033 68.868 -0.075 0.000 1.058 129 T HN 0.722 nan 8.240 nan 0.000 0.529 130 Q N 0.186 119.927 119.800 -0.099 0.000 2.226 130 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 130 Q C 2.208 178.124 176.000 -0.139 0.000 0.975 130 Q CA 1.243 56.978 55.803 -0.113 0.000 0.866 130 Q CB -0.217 28.485 28.738 -0.060 0.000 0.915 130 Q HN 0.758 nan 8.270 nan 0.000 0.440 131 R N 0.830 121.248 120.500 -0.137 0.000 2.083 131 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 131 R C 1.527 177.691 176.300 -0.227 0.000 1.137 131 R CA 2.454 58.466 56.100 -0.147 0.000 0.951 131 R CB -0.479 29.749 30.300 -0.120 0.000 0.851 131 R HN 0.488 nan 8.270 nan 0.000 0.434 132 N N 0.271 118.755 118.700 -0.359 0.000 2.036 132 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 132 N C 1.633 176.866 175.510 -0.463 0.000 1.037 132 N CA 1.957 54.633 53.050 -0.624 0.000 0.855 132 N CB -0.200 37.451 38.487 -1.392 0.000 1.033 132 N HN 0.170 nan 8.380 nan 0.000 0.423 133 I N 1.014 121.367 120.570 -0.363 0.000 2.208 133 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 133 I C 2.443 178.474 176.117 -0.143 0.000 1.097 133 I CA 1.271 62.439 61.300 -0.221 0.000 1.363 133 I CB -0.987 36.867 38.000 -0.245 0.000 1.051 133 I HN 0.254 nan 8.210 nan 0.000 0.413 134 R N 1.096 121.514 120.500 -0.137 0.000 2.096 134 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 134 R C 1.850 178.101 176.300 -0.082 0.000 1.127 134 R CA 1.770 57.815 56.100 -0.091 0.000 0.968 134 R CB -0.075 30.178 30.300 -0.078 0.000 0.861 134 R HN 0.327 nan 8.270 nan 0.000 0.440 135 D N 0.676 121.011 120.400 -0.108 0.000 2.144 135 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 135 D C 1.981 178.250 176.300 -0.051 0.000 0.984 135 D CA 0.843 54.794 54.000 -0.083 0.000 0.834 135 D CB -0.125 40.611 40.800 -0.107 0.000 0.955 135 D HN 0.276 nan 8.370 nan 0.000 0.465 136 L N 0.077 121.271 121.223 -0.049 0.000 1.989 136 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 136 L C 2.336 179.201 176.870 -0.007 0.000 1.071 136 L CA 0.823 55.660 54.840 -0.005 0.000 0.749 136 L CB -0.249 41.821 42.059 0.019 0.000 0.890 136 L HN 0.073 nan 8.230 nan 0.000 0.431 137 L N -0.482 120.729 121.223 -0.020 0.000 2.191 137 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 137 L C 2.490 179.363 176.870 0.005 0.000 1.103 137 L CA 1.511 56.347 54.840 -0.007 0.000 0.769 137 L CB -0.660 41.387 42.059 -0.019 0.000 0.908 137 L HN 0.336 nan 8.230 nan 0.000 0.438 138 Q N -0.376 119.419 119.800 -0.008 0.000 2.046 138 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 138 Q C 1.748 177.754 176.000 0.009 0.000 0.975 138 Q CA 1.798 57.598 55.803 -0.004 0.000 0.836 138 Q CB -0.142 28.585 28.738 -0.019 0.000 0.896 138 Q HN 0.372 nan 8.270 nan 0.000 0.428 139 D N 0.648 121.053 120.400 0.008 0.000 2.220 139 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 139 D C 1.408 177.730 176.300 0.036 0.000 1.001 139 D CA 1.793 55.803 54.000 0.018 0.000 0.875 139 D CB -0.229 40.581 40.800 0.016 0.000 0.921 139 D HN 0.702 nan 8.370 nan 0.000 0.454 140 I N -3.384 117.217 120.570 0.052 0.000 3.884 140 I HA 0.222 4.392 4.170 -0.000 0.000 0.330 140 I C -0.445 175.754 176.117 0.137 0.000 1.451 140 I CA -0.372 60.993 61.300 0.109 0.000 1.165 140 I CB -0.070 37.995 38.000 0.110 0.000 1.097 140 I HN -0.290 nan 8.210 nan 0.000 0.404 141 N N 1.240 119.981 118.700 0.068 0.000 2.738 141 N HA -0.123 4.617 4.740 -0.000 0.000 0.249 141 N C -0.781 174.747 175.510 0.030 0.000 1.047 141 N CA 0.624 53.697 53.050 0.038 0.000 0.707 141 N CB -1.153 37.349 38.487 0.026 0.000 0.937 141 N HN 0.362 nan 8.380 nan 0.000 0.545 142 V N 0.600 120.533 119.914 0.033 0.000 2.487 142 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 142 V C 0.674 176.755 176.094 -0.021 0.000 1.028 142 V CA -0.886 61.420 62.300 0.011 0.000 0.860 142 V CB 2.321 34.171 31.823 0.045 0.000 0.991 142 V HN -0.013 nan 8.190 nan 0.000 0.427 143 V N 4.246 124.126 119.914 -0.057 0.000 2.572 143 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 143 V C 0.779 176.814 176.094 -0.098 0.000 1.039 143 V CA -0.001 62.252 62.300 -0.078 0.000 1.055 143 V CB 1.335 33.071 31.823 -0.144 0.000 0.969 143 V HN 0.997 nan 8.190 nan 0.000 0.482 144 A N 5.004 127.786 122.820 -0.064 0.000 2.252 144 A HA 0.551 4.871 4.320 -0.000 0.000 0.309 144 A C 0.558 178.110 177.584 -0.052 0.000 1.285 144 A CA -0.431 51.573 52.037 -0.056 0.000 0.900 144 A CB 0.707 19.683 19.000 -0.039 0.000 1.157 144 A HN 0.767 nan 8.150 nan 0.000 0.536 145 L N 2.778 123.961 121.223 -0.066 0.000 2.072 145 L HA 0.092 4.431 4.340 -0.000 0.000 0.205 145 L C 1.029 177.894 176.870 -0.009 0.000 1.079 145 L CA 2.382 57.194 54.840 -0.046 0.000 0.752 145 L CB -0.426 41.594 42.059 -0.065 0.000 0.906 145 L HN 0.874 nan 8.230 nan 0.000 0.436 146 S N -1.867 113.828 115.700 -0.009 0.000 2.547 146 S HA 0.643 5.113 4.470 -0.000 0.000 0.270 146 S C -0.861 173.741 174.600 0.005 0.000 1.150 146 S CA -0.779 57.417 58.200 -0.006 0.000 0.850 146 S CB 1.433 64.624 63.200 -0.014 0.000 1.118 146 S HN -0.005 nan 8.310 nan 0.000 0.461 147 I N 1.864 122.434 120.570 -0.001 0.000 2.497 147 I HA 0.469 4.639 4.170 -0.000 0.000 0.284 147 I C -0.299 175.828 176.117 0.017 0.000 1.060 147 I CA -0.643 60.665 61.300 0.013 0.000 1.071 147 I CB 2.007 39.995 38.000 -0.020 0.000 1.216 147 I HN 0.823 nan 8.210 nan 0.000 0.442 148 R N 7.612 128.147 120.500 0.058 0.000 2.393 148 R HA 0.846 5.186 4.340 -0.000 0.000 0.310 148 R C -1.885 174.457 176.300 0.071 0.000 0.968 148 R CA -0.689 55.437 56.100 0.044 0.000 0.867 148 R CB 2.191 32.496 30.300 0.009 0.000 1.124 148 R HN 0.646 nan 8.270 nan 0.000 0.450 149 L N 4.481 125.728 121.223 0.039 0.000 2.505 149 L HA 0.465 4.805 4.340 -0.000 0.000 0.266 149 L C -2.337 174.556 176.870 0.039 0.000 0.954 149 L CA -2.236 52.633 54.840 0.048 0.000 0.852 149 L CB 2.916 45.012 42.059 0.063 0.000 1.282 149 L HN 0.769 nan 8.230 nan 0.000 0.403 150 P HA 0.059 nan 4.420 nan 0.000 0.262 150 P C -0.286 177.116 177.300 0.171 0.000 1.199 150 P CA -0.049 63.090 63.100 0.066 0.000 0.763 150 P CB 0.619 32.298 31.700 -0.035 0.000 0.790 151 S N 2.834 118.693 115.700 0.265 0.000 2.568 151 S HA 0.010 4.480 4.470 -0.000 0.000 0.282 151 S C 1.523 176.179 174.600 0.092 0.000 1.338 151 S CA -0.701 57.583 58.200 0.141 0.000 1.045 151 S CB 0.324 63.558 63.200 0.057 0.000 0.873 151 S HN 0.182 nan 8.310 nan 0.000 0.516 152 L N 1.738 122.978 121.223 0.029 0.000 2.089 152 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 152 L C 2.763 179.608 176.870 -0.042 0.000 1.079 152 L CA 2.231 57.079 54.840 0.014 0.000 0.758 152 L CB -1.267 40.796 42.059 0.007 0.000 0.891 152 L HN 0.914 nan 8.230 nan 0.000 0.433 153 R N -1.767 118.636 120.500 -0.163 0.000 2.355 153 R HA -0.156 4.184 4.340 -0.000 0.000 0.219 153 R C 1.368 177.475 176.300 -0.322 0.000 1.107 153 R CA 1.308 57.239 56.100 -0.282 0.000 1.021 153 R CB -0.526 29.522 30.300 -0.421 0.000 0.852 153 R HN 0.224 nan 8.270 nan 0.000 0.475 154 F N 0.405 120.347 119.950 -0.014 0.000 2.731 154 F HA 0.206 4.733 4.527 -0.000 0.000 0.298 154 F C 0.840 176.625 175.800 -0.026 0.000 1.106 154 F CA -0.177 57.811 58.000 -0.021 0.000 1.329 154 F CB -0.013 38.971 39.000 -0.027 0.000 1.100 154 F HN 0.158 nan 8.300 nan 0.000 0.592 155 N N 0.029 118.804 118.700 0.125 0.000 2.900 155 N HA -0.228 4.512 4.740 -0.000 0.000 0.240 155 N C -0.389 175.143 175.510 0.036 0.000 0.953 155 N CA 1.052 54.137 53.050 0.058 0.000 0.950 155 N CB -1.865 36.647 38.487 0.042 0.000 1.102 155 N HN 0.087 nan 8.380 nan 0.000 0.593 156 T N 0.861 115.447 114.554 0.054 0.000 2.517 156 T HA 0.012 4.361 4.350 -0.000 0.000 0.229 156 T C 0.635 175.303 174.700 -0.053 0.000 1.039 156 T CA 0.904 62.997 62.100 -0.012 0.000 1.186 156 T CB -0.113 68.729 68.868 -0.043 0.000 1.016 156 T HN 0.611 nan 8.240 nan 0.000 0.475 157 S N 4.394 120.052 115.700 -0.070 0.000 2.592 157 S HA 0.248 4.717 4.470 -0.000 0.000 0.271 157 S C 0.739 175.245 174.600 -0.156 0.000 1.326 157 S CA -1.057 57.078 58.200 -0.107 0.000 1.024 157 S CB 0.361 63.497 63.200 -0.107 0.000 0.921 157 S HN 0.827 nan 8.310 nan 0.000 0.527 158 R N 0.402 120.788 120.500 -0.191 0.000 3.225 158 R HA -0.208 4.132 4.340 -0.000 0.000 0.245 158 R C -0.074 176.172 176.300 -0.089 0.000 0.928 158 R CA 0.926 56.902 56.100 -0.207 0.000 0.632 158 R CB -2.146 27.880 30.300 -0.458 0.000 1.038 158 R HN 0.890 nan 8.270 nan 0.000 0.461 159 R N 1.187 121.598 120.500 -0.149 0.000 2.537 159 R HA 0.296 4.636 4.340 -0.000 0.000 0.280 159 R C -0.227 176.013 176.300 -0.101 0.000 1.058 159 R CA 0.070 56.081 56.100 -0.149 0.000 1.057 159 R CB 0.382 30.597 30.300 -0.142 0.000 0.973 159 R HN 0.312 nan 8.270 nan 0.000 0.438 160 F N -0.011 119.924 119.950 -0.025 0.000 2.588 160 F HA 0.841 5.368 4.527 -0.000 0.000 0.314 160 F C -1.324 174.611 175.800 0.226 0.000 1.069 160 F CA -1.386 56.662 58.000 0.080 0.000 0.931 160 F CB 1.702 40.689 39.000 -0.022 0.000 1.260 160 F HN 0.710 nan 8.300 nan 0.000 0.465 161 A N 1.772 124.857 122.820 0.442 0.000 2.371 161 A HA 0.694 5.014 4.320 -0.000 0.000 0.311 161 A C -2.139 175.585 177.584 0.233 0.000 1.068 161 A CA -0.661 51.549 52.037 0.288 0.000 0.744 161 A CB 0.593 19.733 19.000 0.234 0.000 1.239 161 A HN 0.775 nan 8.150 nan 0.000 0.435 162 Y N 1.428 121.880 120.300 0.254 0.000 2.313 162 Y HA 0.554 5.104 4.550 -0.000 0.000 0.332 162 Y C 0.138 176.114 175.900 0.126 0.000 1.071 162 Y CA 0.245 58.485 58.100 0.233 0.000 1.169 162 Y CB 1.329 39.913 38.460 0.206 0.000 1.192 162 Y HN 0.485 nan 8.280 nan 0.000 0.487 163 I N 3.671 124.372 120.570 0.219 0.000 2.436 163 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 163 I C -1.024 175.158 176.117 0.107 0.000 1.010 163 I CA -0.803 60.565 61.300 0.113 0.000 1.098 163 I CB 1.627 39.654 38.000 0.044 0.000 1.266 163 I HN 0.468 nan 8.210 nan 0.000 0.434 164 D N 5.091 125.533 120.400 0.070 0.000 2.177 164 D HA 0.538 5.178 4.640 -0.000 0.000 0.247 164 D C -0.272 176.024 176.300 -0.006 0.000 1.063 164 D CA -0.064 53.962 54.000 0.044 0.000 0.867 164 D CB 2.029 42.852 40.800 0.039 0.000 1.168 164 D HN 0.310 nan 8.370 nan 0.000 0.445 165 V N -0.567 119.334 119.914 -0.022 0.000 3.229 165 V HA 0.615 4.735 4.120 -0.000 0.000 0.310 165 V C 1.209 177.233 176.094 -0.117 0.000 1.206 165 V CA -0.460 61.797 62.300 -0.073 0.000 1.051 165 V CB 1.107 32.901 31.823 -0.049 0.000 1.183 165 V HN 0.634 nan 8.190 nan 0.000 0.466 166 T N -1.853 112.581 114.554 -0.200 0.000 3.057 166 T HA 0.270 4.620 4.350 -0.000 0.000 0.254 166 T C 0.668 175.301 174.700 -0.112 0.000 1.094 166 T CA 0.669 62.615 62.100 -0.257 0.000 1.088 166 T CB -0.468 68.049 68.868 -0.584 0.000 0.934 166 T HN 1.512 nan 8.240 nan 0.000 0.497 167 S N -0.719 114.940 115.700 -0.069 0.000 2.541 167 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 167 S C 0.326 174.923 174.600 -0.005 0.000 1.133 167 S CA -1.135 57.053 58.200 -0.021 0.000 0.876 167 S CB 2.378 65.568 63.200 -0.016 0.000 1.105 167 S HN 0.060 nan 8.310 nan 0.000 0.470 168 K N 0.746 121.153 120.400 0.012 0.000 2.059 168 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 168 K C 1.855 178.466 176.600 0.019 0.000 1.050 168 K CA 2.060 58.358 56.287 0.019 0.000 0.927 168 K CB -0.310 32.204 32.500 0.024 0.000 0.714 168 K HN 0.723 nan 8.250 nan 0.000 0.447 169 E N 1.587 121.796 120.200 0.016 0.000 2.085 169 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 169 E C 1.476 178.101 176.600 0.042 0.000 0.994 169 E CA 1.705 58.118 56.400 0.022 0.000 0.801 169 E CB -0.333 29.365 29.700 -0.002 0.000 0.743 169 E HN 0.156 nan 8.360 nan 0.000 0.453 170 D N -0.385 120.024 120.400 0.015 0.000 2.133 170 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 170 D C 1.720 178.062 176.300 0.070 0.000 0.997 170 D CA 1.814 55.837 54.000 0.039 0.000 0.840 170 D CB -0.494 40.298 40.800 -0.013 0.000 0.947 170 D HN 0.328 nan 8.370 nan 0.000 0.452 171 A N 0.625 123.464 122.820 0.032 0.000 1.873 171 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 171 A C 2.183 179.772 177.584 0.008 0.000 1.186 171 A CA 1.294 53.338 52.037 0.011 0.000 0.616 171 A CB -0.368 18.633 19.000 0.002 0.000 0.823 171 A HN 0.137 nan 8.150 nan 0.000 0.442 172 R N -2.157 118.360 120.500 0.029 0.000 2.081 172 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 172 R C 2.196 178.523 176.300 0.046 0.000 1.131 172 R CA 1.728 57.842 56.100 0.022 0.000 0.960 172 R CB -0.587 29.732 30.300 0.032 0.000 0.856 172 R HN 0.688 nan 8.270 nan 0.000 0.436 173 Y N 0.969 121.247 120.300 -0.037 0.000 2.145 173 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 173 Y C 2.601 178.476 175.900 -0.040 0.000 1.145 173 Y CA 1.396 59.477 58.100 -0.033 0.000 1.148 173 Y CB -0.664 37.782 38.460 -0.024 0.000 0.981 173 Y HN 0.153 nan 8.280 nan 0.000 0.507 174 C N -0.767 118.555 119.300 0.036 0.000 2.413 174 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 174 C C 2.701 177.611 174.990 -0.134 0.000 1.228 174 C CA 1.672 60.658 59.018 -0.053 0.000 1.731 174 C CB -1.410 26.335 27.740 0.009 0.000 2.042 174 C HN 0.499 nan 8.230 nan 0.000 0.468 175 V N 0.781 120.619 119.914 -0.126 0.000 2.282 175 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 175 V C 2.599 178.595 176.094 -0.162 0.000 1.057 175 V CA 2.534 64.737 62.300 -0.162 0.000 1.032 175 V CB -0.823 30.897 31.823 -0.172 0.000 0.645 175 V HN 0.612 nan 8.190 nan 0.000 0.447 176 E N -0.583 119.516 120.200 -0.169 0.000 2.106 176 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 176 E C 2.321 178.794 176.600 -0.212 0.000 0.984 176 E CA 0.840 57.136 56.400 -0.172 0.000 0.806 176 E CB -0.044 29.562 29.700 -0.157 0.000 0.750 176 E HN 0.422 nan 8.360 nan 0.000 0.458 177 K N 0.217 120.429 120.400 -0.314 0.000 2.167 177 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 177 K C 2.073 178.571 176.600 -0.170 0.000 1.052 177 K CA 0.527 56.635 56.287 -0.298 0.000 0.956 177 K CB 0.164 32.386 32.500 -0.464 0.000 0.735 177 K HN 0.188 nan 8.250 nan 0.000 0.451 178 L N 0.088 121.224 121.223 -0.146 0.000 2.408 178 L HA 0.066 4.406 4.340 -0.000 0.000 0.215 178 L C 0.703 177.533 176.870 -0.067 0.000 1.081 178 L CA -0.251 54.538 54.840 -0.086 0.000 0.840 178 L CB -0.160 41.857 42.059 -0.070 0.000 1.002 178 L HN 0.009 nan 8.230 nan 0.000 0.468 179 N N 0.667 119.313 118.700 -0.090 0.000 2.468 179 N HA 0.214 4.954 4.740 -0.000 0.000 0.265 179 N C 0.967 176.448 175.510 -0.049 0.000 1.199 179 N CA 1.327 54.332 53.050 -0.076 0.000 0.928 179 N CB 0.796 39.220 38.487 -0.105 0.000 1.059 179 N HN 0.300 nan 8.380 nan 0.000 0.467 180 G N 1.913 110.699 108.800 -0.024 0.000 2.176 180 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 180 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 180 G C -0.031 174.866 174.900 -0.005 0.000 0.979 180 G CA 0.159 45.252 45.100 -0.012 0.000 0.641 180 G HN 0.640 nan 8.290 nan 0.000 0.530 181 L N 1.217 122.438 121.223 -0.003 0.000 2.485 181 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 181 L C 0.540 177.424 176.870 0.023 0.000 1.207 181 L CA 0.376 55.220 54.840 0.006 0.000 0.855 181 L CB 0.410 42.474 42.059 0.008 0.000 1.114 181 L HN 0.201 nan 8.230 nan 0.000 0.485 182 K N 6.510 126.923 120.400 0.022 0.000 2.293 182 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 182 K C -1.133 175.490 176.600 0.038 0.000 1.010 182 K CA -0.283 56.022 56.287 0.029 0.000 0.875 182 K CB 1.160 33.668 32.500 0.013 0.000 1.106 182 K HN 0.501 nan 8.250 nan 0.000 0.450 183 I N 2.527 123.130 120.570 0.054 0.000 2.439 183 I HA 0.083 4.253 4.170 -0.000 0.000 0.283 183 I C -0.084 176.086 176.117 0.089 0.000 1.023 183 I CA -0.352 60.978 61.300 0.049 0.000 1.100 183 I CB 1.477 39.463 38.000 -0.023 0.000 1.238 183 I HN 0.713 nan 8.210 nan 0.000 0.445 184 E N 4.356 124.599 120.200 0.072 0.000 2.440 184 E HA -0.280 4.070 4.350 -0.000 0.000 0.246 184 E C 1.133 177.722 176.600 -0.017 0.000 1.165 184 E CA 0.692 57.134 56.400 0.070 0.000 0.726 184 E CB -1.092 28.692 29.700 0.140 0.000 1.271 184 E HN 1.208 nan 8.360 nan 0.000 0.397 185 G N -1.337 107.430 108.800 -0.055 0.000 2.225 185 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 185 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 185 G C -0.133 174.629 174.900 -0.230 0.000 0.988 185 G CA 0.412 45.411 45.100 -0.168 0.000 0.625 185 G HN 0.312 nan 8.290 nan 0.000 0.527 186 Y N 1.973 122.249 120.300 -0.040 0.000 2.327 186 Y HA 0.538 5.088 4.550 -0.000 0.000 0.336 186 Y C 1.032 176.913 175.900 -0.032 0.000 1.035 186 Y CA 0.033 58.107 58.100 -0.044 0.000 1.165 186 Y CB 1.382 39.801 38.460 -0.069 0.000 1.181 186 Y HN 0.030 nan 8.280 nan 0.000 0.494 187 T N 5.581 120.203 114.554 0.112 0.000 2.749 187 T HA 0.236 4.586 4.350 -0.000 0.000 0.295 187 T C -0.229 174.521 174.700 0.083 0.000 0.936 187 T CA -0.536 61.605 62.100 0.069 0.000 1.060 187 T CB 0.304 69.193 68.868 0.034 0.000 0.904 187 T HN 0.371 nan 8.240 nan 0.000 0.500 188 L N 5.227 126.491 121.223 0.068 0.000 2.426 188 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 188 L C -0.676 176.229 176.870 0.057 0.000 1.169 188 L CA 0.144 55.030 54.840 0.077 0.000 0.836 188 L CB 0.641 42.741 42.059 0.070 0.000 1.112 188 L HN 0.420 nan 8.230 nan 0.000 0.465 189 V N 3.488 123.455 119.914 0.088 0.000 2.443 189 V HA 0.594 4.714 4.120 -0.000 0.000 0.293 189 V C -0.378 175.694 176.094 -0.037 0.000 1.021 189 V CA -0.479 61.856 62.300 0.059 0.000 0.848 189 V CB 1.572 33.493 31.823 0.163 0.000 0.998 189 V HN 0.912 nan 8.190 nan 0.000 0.424 190 T N 2.918 117.312 114.554 -0.266 0.000 2.893 190 T HA 0.771 5.121 4.350 -0.000 0.000 0.293 190 T C -0.922 173.298 174.700 -0.799 0.000 1.027 190 T CA -1.082 60.680 62.100 -0.564 0.000 0.988 190 T CB 2.623 71.303 68.868 -0.313 0.000 1.043 190 T HN 0.476 nan 8.240 nan 0.000 0.461 191 K N 1.192 120.808 120.400 -1.307 0.000 2.512 191 K HA 0.547 4.867 4.320 -0.000 0.000 0.263 191 K C -0.803 175.391 176.600 -0.677 0.000 0.966 191 K CA -0.890 54.902 56.287 -0.825 0.000 0.851 191 K CB 2.561 34.691 32.500 -0.616 0.000 1.395 191 K HN 0.458 nan 8.250 nan 0.000 0.440 192 V N 1.415 121.143 119.914 -0.311 0.000 2.673 192 V HA -0.013 4.107 4.120 -0.000 0.000 0.303 192 V C 1.062 177.126 176.094 -0.051 0.000 1.046 192 V CA 0.054 62.265 62.300 -0.148 0.000 1.126 192 V CB 1.207 32.993 31.823 -0.061 0.000 0.934 192 V HN 0.816 nan 8.190 nan 0.000 0.487 193 S N 3.347 119.098 115.700 0.086 0.000 2.568 193 S HA 0.072 4.542 4.470 -0.000 0.000 0.282 193 S C 0.101 174.814 174.600 0.188 0.000 1.338 193 S CA -0.353 58.012 58.200 0.275 0.000 1.045 193 S CB 0.069 63.501 63.200 0.385 0.000 0.873 193 S HN 0.840 nan 8.310 nan 0.000 0.516 194 N N 3.944 122.769 118.700 0.209 0.000 2.626 194 N HA 0.475 5.215 4.740 -0.000 0.000 0.249 194 N C -2.833 172.745 175.510 0.113 0.000 1.021 194 N CA -1.928 51.201 53.050 0.131 0.000 0.886 194 N CB 1.336 39.892 38.487 0.115 0.000 1.149 194 N HN 0.374 nan 8.380 nan 0.000 0.517 195 P HA 0.229 nan 4.420 nan 0.000 0.282 195 P C 0.658 177.990 177.300 0.054 0.000 1.249 195 P CA -0.572 62.572 63.100 0.074 0.000 0.806 195 P CB 0.956 32.696 31.700 0.066 0.000 0.984 207 L N 1.567 122.795 121.223 0.009 0.000 2.492 207 L HA 0.380 4.720 4.340 -0.000 0.000 0.223 207 L C 1.021 177.907 176.870 0.026 0.000 1.132 207 L CA 0.463 55.313 54.840 0.016 0.000 0.850 207 L CB -0.176 41.883 42.059 0.001 0.000 0.966 207 L HN 0.486 nan 8.230 nan 0.000 0.454 208 E N 0.742 120.954 120.200 0.020 0.000 2.614 208 E HA 0.034 4.384 4.350 -0.000 0.000 0.245 208 E C 1.047 177.665 176.600 0.029 0.000 1.039 208 E CA 0.719 57.132 56.400 0.022 0.000 0.948 208 E CB 0.041 29.751 29.700 0.016 0.000 0.937 208 E HN 0.373 nan 8.360 nan 0.000 0.498 209 G N 4.648 113.468 108.800 0.033 0.000 2.176 209 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.253 209 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.253 209 G C 0.840 175.760 174.900 0.034 0.000 0.979 209 G CA 0.378 45.496 45.100 0.030 0.000 0.641 209 G HN 0.635 nan 8.290 nan 0.000 0.530 210 R N 0.012 120.548 120.500 0.059 0.000 2.335 210 R HA 0.233 4.573 4.340 -0.000 0.000 0.210 210 R C 0.584 176.983 176.300 0.166 0.000 0.892 210 R CA 0.115 56.276 56.100 0.102 0.000 1.048 210 R CB 0.778 31.138 30.300 0.100 0.000 1.067 210 R HN 0.503 nan 8.270 nan 0.000 0.524 211 E N 1.947 122.220 120.200 0.122 0.000 2.171 211 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 211 E C -0.705 175.983 176.600 0.146 0.000 0.916 211 E CA -0.522 55.967 56.400 0.149 0.000 0.774 211 E CB 1.195 30.958 29.700 0.104 0.000 1.128 211 E HN 0.084 nan 8.360 nan 0.000 0.403 215 R N 2.269 122.716 120.500 -0.088 0.000 3.018 215 R HA 0.550 4.889 4.340 -0.000 0.000 0.243 215 R C 0.318 176.603 176.300 -0.024 0.000 1.315 215 R CA -1.141 54.916 56.100 -0.072 0.000 1.039 215 R CB 1.013 31.275 30.300 -0.065 0.000 1.315 215 R HN 0.706 nan 8.270 nan 0.000 0.492 216 N N -0.302 118.391 118.700 -0.012 0.000 2.714 216 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 216 N C -1.289 174.230 175.510 0.016 0.000 1.117 216 N CA 0.201 53.257 53.050 0.009 0.000 0.719 216 N CB -0.792 37.703 38.487 0.013 0.000 1.081 216 N HN 0.351 nan 8.380 nan 0.000 0.557 217 L N 0.749 121.975 121.223 0.006 0.000 2.371 217 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 217 L C 1.163 178.043 176.870 0.017 0.000 1.124 217 L CA -0.277 54.570 54.840 0.012 0.000 0.816 217 L CB 1.149 43.207 42.059 -0.002 0.000 1.129 217 L HN 0.301 nan 8.230 nan 0.000 0.448 218 S N 0.126 115.837 115.700 0.019 0.000 2.681 218 S HA 0.201 4.671 4.470 -0.000 0.000 0.270 218 S C 1.065 175.672 174.600 0.010 0.000 1.209 218 S CA -0.366 57.843 58.200 0.016 0.000 0.988 218 S CB 1.199 64.406 63.200 0.013 0.000 1.006 218 S HN 0.656 nan 8.310 nan 0.000 0.558 219 T N 0.796 115.352 114.554 0.005 0.000 2.788 219 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 219 T C 1.346 176.048 174.700 0.004 0.000 1.044 219 T CA 1.751 63.852 62.100 0.002 0.000 1.139 219 T CB -0.497 68.368 68.868 -0.005 0.000 0.867 219 T HN 0.678 nan 8.240 nan 0.000 0.454 220 E N 0.818 121.021 120.200 0.005 0.000 2.208 220 E HA 0.127 4.477 4.350 -0.000 0.000 0.193 220 E C 1.807 178.415 176.600 0.012 0.000 0.988 220 E CA 0.454 56.858 56.400 0.007 0.000 0.828 220 E CB -0.303 29.401 29.700 0.006 0.000 0.763 220 E HN 0.426 nan 8.360 nan 0.000 0.478 221 L N -0.084 121.148 121.223 0.016 0.000 2.591 221 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 221 L C 0.476 177.359 176.870 0.021 0.000 1.133 221 L CA -0.243 54.612 54.840 0.025 0.000 0.880 221 L CB 0.255 42.333 42.059 0.032 0.000 1.033 221 L HN 0.101 nan 8.230 nan 0.000 0.450 222 L N 1.063 122.293 121.223 0.011 0.000 2.672 222 L HA 0.157 4.497 4.340 -0.000 0.000 0.238 222 L C -0.265 176.608 176.870 0.005 0.000 1.392 222 L CA 0.441 55.283 54.840 0.004 0.000 1.238 222 L CB -0.826 41.233 42.059 0.001 0.000 1.548 222 L HN -0.019 nan 8.230 nan 0.000 0.423 223 D N -0.463 119.944 120.400 0.011 0.000 2.425 223 D HA 0.063 4.703 4.640 -0.000 0.000 0.240 223 D C 0.950 177.257 176.300 0.011 0.000 1.080 223 D CA -0.263 53.744 54.000 0.011 0.000 0.836 223 D CB 1.406 42.216 40.800 0.016 0.000 1.125 223 D HN 0.399 nan 8.370 nan 0.000 0.525 224 E N 3.113 123.315 120.200 0.002 0.000 2.070 224 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 224 E C 0.922 177.525 176.600 0.005 0.000 1.004 224 E CA 1.328 57.725 56.400 -0.005 0.000 0.805 224 E CB 0.212 29.906 29.700 -0.010 0.000 0.744 224 E HN 0.397 nan 8.360 nan 0.000 0.451 225 N N 0.559 119.265 118.700 0.010 0.000 2.120 225 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 225 N C 1.910 177.440 175.510 0.033 0.000 1.024 225 N CA 0.992 54.052 53.050 0.016 0.000 0.852 225 N CB -0.506 37.988 38.487 0.012 0.000 1.003 225 N HN 0.207 nan 8.380 nan 0.000 0.424 226 L N 1.331 122.577 121.223 0.038 0.000 2.012 226 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 226 L C 2.015 178.946 176.870 0.102 0.000 1.073 226 L CA 1.444 56.318 54.840 0.057 0.000 0.748 226 L CB -0.744 41.346 42.059 0.051 0.000 0.891 226 L HN 0.098 nan 8.230 nan 0.000 0.431 227 L N -0.821 120.463 121.223 0.102 0.000 1.994 227 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 227 L C 2.811 179.802 176.870 0.202 0.000 1.071 227 L CA 1.652 56.593 54.840 0.169 0.000 0.745 227 L CB -0.735 41.340 42.059 0.026 0.000 0.892 227 L HN 0.311 nan 8.230 nan 0.000 0.431 228 R N 0.597 121.148 120.500 0.085 0.000 2.112 228 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 228 R C 2.193 178.561 176.300 0.113 0.000 1.137 228 R CA 2.339 58.480 56.100 0.068 0.000 0.944 228 R CB -0.208 30.104 30.300 0.020 0.000 0.857 228 R HN 0.365 nan 8.270 nan 0.000 0.435 229 E N -0.484 119.769 120.200 0.088 0.000 2.106 229 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 229 E C 1.971 178.612 176.600 0.068 0.000 0.984 229 E CA 1.560 57.996 56.400 0.061 0.000 0.806 229 E CB 0.112 29.833 29.700 0.035 0.000 0.750 229 E HN 0.279 nan 8.360 nan 0.000 0.458 230 S N -0.463 115.320 115.700 0.138 0.000 2.447 230 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 230 S C 0.971 175.579 174.600 0.013 0.000 1.006 230 S CA 0.765 59.017 58.200 0.087 0.000 0.957 230 S CB 0.019 63.325 63.200 0.176 0.000 0.773 230 S HN 0.213 nan 8.310 nan 0.000 0.507 231 F N 1.006 121.031 119.950 0.125 0.000 2.746 231 F HA 0.214 4.741 4.527 -0.000 0.000 0.313 231 F C 1.907 177.841 175.800 0.225 0.000 1.095 231 F CA -0.343 57.843 58.000 0.310 0.000 1.224 231 F CB 0.022 39.273 39.000 0.418 0.000 1.060 231 F HN 0.213 nan 8.300 nan 0.000 0.584 232 E N -0.213 120.113 120.200 0.210 0.000 2.338 232 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 232 E C 2.264 178.915 176.600 0.084 0.000 1.007 232 E CA 1.052 57.543 56.400 0.153 0.000 0.849 232 E CB -0.540 29.205 29.700 0.075 0.000 0.774 232 E HN 0.342 nan 8.360 nan 0.000 0.506 233 G N 0.793 109.531 108.800 -0.104 0.000 2.443 233 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 233 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 233 G C 0.901 175.734 174.900 -0.110 0.000 1.131 233 G CA 0.232 45.224 45.100 -0.181 0.000 0.775 233 G HN 0.232 nan 8.290 nan 0.000 0.547 234 F N 1.220 121.234 119.950 0.105 0.000 2.699 234 F HA 0.338 4.865 4.527 -0.000 0.000 0.298 234 F C 1.657 177.360 175.800 -0.161 0.000 1.154 234 F CA 0.478 58.419 58.000 -0.097 0.000 1.457 234 F CB -0.178 38.718 39.000 -0.174 0.000 1.106 234 F HN 0.354 nan 8.300 nan 0.000 0.585 235 G N -1.121 107.835 108.800 0.260 0.000 2.347 235 G HA2 0.051 4.011 3.960 -0.000 0.000 0.477 235 G HA3 0.051 4.011 3.960 -0.000 0.000 0.477 235 G C -0.930 174.177 174.900 0.345 0.000 1.349 235 G CA -1.120 44.130 45.100 0.249 0.000 1.000 235 G HN -0.073 nan 8.290 nan 0.000 0.605 236 S N -0.321 115.528 115.700 0.249 0.000 2.533 236 S HA 0.416 4.886 4.470 -0.000 0.000 0.282 236 S C 0.742 175.403 174.600 0.101 0.000 1.304 236 S CA -0.046 58.247 58.200 0.156 0.000 1.063 236 S CB 0.553 63.813 63.200 0.100 0.000 0.881 236 S HN 0.547 nan 8.310 nan 0.000 0.493 237 I N 2.659 123.191 120.570 -0.064 0.000 2.342 237 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 237 I C 1.491 177.508 176.117 -0.167 0.000 1.010 237 I CA -0.064 61.056 61.300 -0.299 0.000 1.308 237 I CB 1.039 38.832 38.000 -0.345 0.000 1.400 237 I HN 0.776 nan 8.210 nan 0.000 0.488 238 E N 5.262 125.362 120.200 -0.167 0.000 2.075 238 E HA 0.058 4.408 4.350 -0.000 0.000 0.190 238 E C 0.425 176.970 176.600 -0.091 0.000 0.969 238 E CA 0.713 57.062 56.400 -0.084 0.000 0.815 238 E CB 0.595 30.272 29.700 -0.039 0.000 0.776 238 E HN 0.445 nan 8.360 nan 0.000 0.457 239 K N 0.377 120.702 120.400 -0.125 0.000 2.543 239 K HA 0.341 4.661 4.320 -0.000 0.000 0.255 239 K C -1.732 174.798 176.600 -0.117 0.000 0.934 239 K CA -0.451 55.780 56.287 -0.095 0.000 0.810 239 K CB 1.366 33.832 32.500 -0.058 0.000 1.315 239 K HN -0.056 nan 8.250 nan 0.000 0.433 240 I N 2.909 123.424 120.570 -0.092 0.000 2.378 240 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 240 I C -0.418 175.681 176.117 -0.029 0.000 0.992 240 I CA -0.848 60.402 61.300 -0.083 0.000 1.154 240 I CB 1.643 39.585 38.000 -0.096 0.000 1.315 240 I HN 0.407 nan 8.210 nan 0.000 0.448 241 N N 8.033 126.742 118.700 0.014 0.000 2.491 241 N HA 0.494 5.234 4.740 -0.000 0.000 0.274 241 N C -1.404 174.172 175.510 0.108 0.000 1.023 241 N CA -0.346 52.741 53.050 0.062 0.000 0.902 241 N CB 1.638 40.175 38.487 0.084 0.000 1.267 241 N HN 0.531 nan 8.380 nan 0.000 0.503 242 I N 4.291 124.902 120.570 0.067 0.000 2.437 242 I HA 0.296 4.466 4.170 -0.000 0.000 0.279 242 I C -2.017 174.141 176.117 0.067 0.000 1.028 242 I CA -1.862 59.472 61.300 0.057 0.000 1.142 242 I CB 1.719 39.728 38.000 0.015 0.000 1.266 242 I HN 0.238 nan 8.210 nan 0.000 0.461 243 P HA 0.042 nan 4.420 nan 0.000 0.262 243 P C -0.100 177.231 177.300 0.051 0.000 1.182 243 P CA 0.087 63.240 63.100 0.090 0.000 0.761 243 P CB 0.591 32.369 31.700 0.130 0.000 0.795 244 A N 3.041 125.883 122.820 0.037 0.000 2.272 244 A HA 0.553 4.873 4.320 -0.000 0.000 0.275 244 A C 1.296 178.895 177.584 0.025 0.000 1.096 244 A CA 0.102 52.154 52.037 0.025 0.000 0.822 244 A CB -0.537 18.474 19.000 0.018 0.000 1.088 244 A HN 0.874 nan 8.150 nan 0.000 0.495 245 G N -0.549 108.263 108.800 0.020 0.000 2.246 245 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.273 245 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.273 245 G C 0.345 175.259 174.900 0.024 0.000 1.055 245 G CA 0.701 45.813 45.100 0.019 0.000 0.851 245 G HN 0.770 nan 8.290 nan 0.000 0.500 246 Q N -1.011 118.803 119.800 0.023 0.000 2.319 246 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 246 Q C 1.311 177.326 176.000 0.024 0.000 0.896 246 Q CA 0.184 56.004 55.803 0.029 0.000 0.942 246 Q CB 0.263 29.017 28.738 0.027 0.000 1.083 246 Q HN 0.525 nan 8.270 nan 0.000 0.510 252 N N 1.228 120.011 118.700 0.138 0.000 2.780 252 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 252 N C 0.030 175.591 175.510 0.086 0.000 1.102 252 N CA 0.815 53.916 53.050 0.084 0.000 0.697 252 N CB -1.706 36.817 38.487 0.061 0.000 1.028 252 N HN 0.324 nan 8.380 nan 0.000 0.554 253 N N 0.226 118.992 118.700 0.110 0.000 2.327 253 N HA 0.139 4.879 4.740 -0.000 0.000 0.231 253 N C -0.408 175.121 175.510 0.032 0.000 1.130 253 N CA -0.174 52.913 53.050 0.063 0.000 0.845 253 N CB 0.088 38.613 38.487 0.064 0.000 1.073 253 N HN 0.310 nan 8.380 nan 0.000 0.496 254 C N 0.665 119.980 119.300 0.025 0.000 2.644 254 C HA 0.407 4.867 4.460 -0.000 0.000 0.417 254 C C 0.995 175.959 174.990 -0.044 0.000 1.304 254 C CA -1.042 57.975 59.018 -0.001 0.000 2.035 254 C CB -1.277 26.464 27.740 0.003 0.000 2.673 254 C HN 0.634 nan 8.230 nan 0.000 0.602 255 C N 1.803 121.054 119.300 -0.081 0.000 2.802 255 C HA 0.998 5.458 4.460 -0.000 0.000 0.307 255 C C -0.357 174.493 174.990 -0.233 0.000 1.222 255 C CA -0.564 58.340 59.018 -0.190 0.000 1.580 255 C CB 0.622 28.202 27.740 -0.267 0.000 2.119 255 C HN 1.205 nan 8.230 nan 0.000 0.479 256 A N 1.400 124.011 122.820 -0.348 0.000 2.486 256 A HA 0.888 5.208 4.320 -0.000 0.000 0.300 256 A C -1.165 176.150 177.584 -0.448 0.000 1.048 256 A CA -0.379 51.487 52.037 -0.286 0.000 0.696 256 A CB 0.775 19.679 19.000 -0.160 0.000 1.278 256 A HN 0.791 nan 8.150 nan 0.000 0.405 260 F N 1.423 121.375 119.950 0.003 0.000 2.440 260 F HA 0.509 5.036 4.527 0.000 0.000 0.328 260 F C 1.694 177.499 175.800 0.008 0.000 1.070 260 F CA -0.411 57.594 58.000 0.010 0.000 1.011 260 F CB 1.421 40.424 39.000 0.006 0.000 1.226 260 F HN 0.605 nan 8.300 nan 0.000 0.491 261 E N 0.348 120.665 120.200 0.195 0.000 2.077 261 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 261 E C -0.065 176.601 176.600 0.110 0.000 0.989 261 E CA 1.263 57.732 56.400 0.115 0.000 0.800 261 E CB -0.104 29.651 29.700 0.091 0.000 0.746 261 E HN 0.599 nan 8.360 nan 0.000 0.452 262 N N -1.145 117.632 118.700 0.127 0.000 2.380 262 N HA 0.105 4.845 4.740 -0.000 0.000 0.290 262 N C -0.032 175.505 175.510 0.045 0.000 1.236 262 N CA -0.670 52.426 53.050 0.077 0.000 0.780 262 N CB 1.026 39.548 38.487 0.058 0.000 1.438 262 N HN -0.289 nan 8.380 nan 0.000 0.491 263 K N -0.401 120.016 120.400 0.029 0.000 2.097 263 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 263 K C 0.160 176.725 176.600 -0.059 0.000 1.050 263 K CA 1.269 57.557 56.287 0.001 0.000 0.938 263 K CB -0.146 32.375 32.500 0.036 0.000 0.718 263 K HN 0.504 nan 8.250 nan 0.000 0.442 264 D N 0.935 121.315 120.400 -0.033 0.000 2.149 264 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 264 D C 1.871 177.883 176.300 -0.480 0.000 0.990 264 D CA 1.164 55.079 54.000 -0.141 0.000 0.839 264 D CB -0.100 40.688 40.800 -0.021 0.000 0.948 264 D HN 0.023 nan 8.370 nan 0.000 0.460 265 S N -0.032 115.427 115.700 -0.401 0.000 2.368 265 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 265 S C 2.082 176.106 174.600 -0.961 0.000 1.029 265 S CA 0.954 58.805 58.200 -0.582 0.000 0.988 265 S CB -0.199 62.857 63.200 -0.239 0.000 0.838 265 S HN 0.372 nan 8.310 nan 0.000 0.462 266 A N 1.860 124.199 122.820 -0.801 0.000 1.930 266 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 266 A C 2.078 179.367 177.584 -0.490 0.000 1.175 266 A CA 1.164 52.744 52.037 -0.761 0.000 0.627 266 A CB -0.432 18.407 19.000 -0.269 0.000 0.815 266 A HN 0.297 nan 8.150 nan 0.000 0.443 267 E N 0.189 120.188 120.200 -0.334 0.000 2.038 267 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 267 E C 2.172 178.582 176.600 -0.317 0.000 1.000 267 E CA 1.254 57.546 56.400 -0.181 0.000 0.803 267 E CB -0.398 29.359 29.700 0.094 0.000 0.750 267 E HN 0.616 nan 8.360 nan 0.000 0.448 268 R N 0.295 120.400 120.500 -0.658 0.000 2.127 268 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 268 R C 2.219 177.950 176.300 -0.947 0.000 1.134 268 R CA 1.083 56.724 56.100 -0.765 0.000 0.975 268 R CB -0.269 29.479 30.300 -0.920 0.000 0.865 268 R HN 0.095 nan 8.270 nan 0.000 0.447 269 A N 0.939 123.114 122.820 -1.075 0.000 2.121 269 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 269 A C 1.998 179.178 177.584 -0.673 0.000 1.154 269 A CA 0.771 52.035 52.037 -1.289 0.000 0.679 269 A CB -0.333 18.301 19.000 -0.609 0.000 0.795 269 A HN 0.189 nan 8.150 nan 0.000 0.458 270 L N -0.473 120.492 121.223 -0.429 0.000 2.362 270 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 270 L C 1.541 178.299 176.870 -0.185 0.000 1.134 270 L CA 0.311 55.030 54.840 -0.202 0.000 0.807 270 L CB -0.587 41.404 42.059 -0.113 0.000 0.927 270 L HN 0.531 nan 8.230 nan 0.000 0.447 274 R N -0.467 120.039 120.500 0.010 0.000 3.610 274 R HA -0.167 4.173 4.340 -0.000 0.000 0.274 274 R C -0.766 175.538 176.300 0.006 0.000 1.123 274 R CA 1.316 57.420 56.100 0.007 0.000 0.747 274 R CB -2.494 27.807 30.300 0.001 0.000 1.149 274 R HN 0.644 nan 8.270 nan 0.000 0.471 275 S N -0.449 115.257 115.700 0.011 0.000 2.568 275 S HA 0.579 5.049 4.470 -0.000 0.000 0.302 275 S C -0.144 174.463 174.600 0.012 0.000 1.082 275 S CA -1.198 57.006 58.200 0.007 0.000 1.009 275 S CB 2.353 65.553 63.200 0.000 0.000 1.069 275 S HN 0.197 nan 8.310 nan 0.000 0.500 276 L N 2.597 123.824 121.223 0.007 0.000 2.369 276 L HA 0.572 4.912 4.340 -0.000 0.000 0.279 276 L C -0.898 175.980 176.870 0.013 0.000 1.108 276 L CA -0.303 54.543 54.840 0.010 0.000 0.852 276 L CB 0.329 42.390 42.059 0.003 0.000 1.169 276 L HN 0.774 nan 8.230 nan 0.000 0.452 277 L N 6.729 127.968 121.223 0.026 0.000 2.325 277 L HA 0.756 5.096 4.340 -0.000 0.000 0.281 277 L C 0.903 177.792 176.870 0.031 0.000 1.004 277 L CA 0.824 55.686 54.840 0.036 0.000 0.823 277 L CB 1.180 43.281 42.059 0.069 0.000 1.236 277 L HN 0.870 nan 8.230 nan 0.000 0.415 278 G N 4.606 113.420 108.800 0.024 0.000 2.698 278 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.337 278 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.337 278 G C 0.499 175.408 174.900 0.014 0.000 1.196 278 G CA 1.000 46.112 45.100 0.019 0.000 0.965 278 G HN 1.153 nan 8.290 nan 0.000 0.550 279 N N 0.517 119.226 118.700 0.015 0.000 2.235 279 N HA 0.328 5.068 4.740 -0.000 0.000 0.231 279 N C 0.572 176.091 175.510 0.014 0.000 1.177 279 N CA 0.111 53.168 53.050 0.012 0.000 0.874 279 N CB 0.499 38.991 38.487 0.009 0.000 1.097 279 N HN 0.750 nan 8.380 nan 0.000 0.518 280 R N -0.208 120.303 120.500 0.019 0.000 2.837 280 R HA 0.292 4.632 4.340 -0.000 0.000 0.271 280 R C -1.099 175.215 176.300 0.023 0.000 0.993 280 R CA -0.787 55.326 56.100 0.021 0.000 0.931 280 R CB 2.022 32.337 30.300 0.024 0.000 1.206 280 R HN 0.229 nan 8.270 nan 0.000 0.474 281 E N 3.737 123.949 120.200 0.020 0.000 2.089 281 E HA 0.169 4.519 4.350 -0.000 0.000 0.284 281 E C -0.270 176.346 176.600 0.027 0.000 1.023 281 E CA -0.442 55.970 56.400 0.020 0.000 0.819 281 E CB 0.503 30.211 29.700 0.014 0.000 1.076 281 E HN 0.428 nan 8.360 nan 0.000 0.396 282 I N 1.549 122.143 120.570 0.039 0.000 2.713 282 I HA 0.404 4.574 4.170 -0.000 0.000 0.300 282 I C -0.023 176.117 176.117 0.039 0.000 1.009 282 I CA -0.746 60.583 61.300 0.048 0.000 1.305 282 I CB 1.591 39.644 38.000 0.088 0.000 1.430 282 I HN 0.364 nan 8.210 nan 0.000 0.546 283 S N 3.753 119.470 115.700 0.028 0.000 2.482 283 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 283 S C -0.781 173.831 174.600 0.020 0.000 1.091 283 S CA -0.611 57.600 58.200 0.019 0.000 1.057 283 S CB 1.765 64.967 63.200 0.003 0.000 1.031 283 S HN 0.586 nan 8.310 nan 0.000 0.485 284 V N 3.169 123.099 119.914 0.027 0.000 2.525 284 V HA 0.792 4.912 4.120 -0.000 0.000 0.299 284 V C -0.242 175.856 176.094 0.007 0.000 1.034 284 V CA -0.364 61.956 62.300 0.033 0.000 0.863 284 V CB 1.437 33.321 31.823 0.101 0.000 0.999 284 V HN 1.195 nan 8.190 nan 0.000 0.423 285 S N 4.610 120.309 115.700 -0.002 0.000 2.618 285 S HA 0.759 5.229 4.470 -0.000 0.000 0.277 285 S C -0.920 173.689 174.600 0.014 0.000 1.138 285 S CA -0.936 57.265 58.200 0.002 0.000 0.844 285 S CB 1.634 64.836 63.200 0.004 0.000 1.127 285 S HN 0.471 nan 8.310 nan 0.000 0.474 286 L N 2.002 123.236 121.223 0.019 0.000 2.410 286 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 286 L C 1.031 177.939 176.870 0.063 0.000 1.152 286 L CA -0.460 54.402 54.840 0.036 0.000 0.855 286 L CB 0.573 42.646 42.059 0.024 0.000 1.129 286 L HN 1.003 nan 8.230 nan 0.000 0.463 287 A N 3.468 126.350 122.820 0.103 0.000 2.540 287 A HA 0.032 4.352 4.320 -0.000 0.000 0.239 287 A C -0.045 177.591 177.584 0.087 0.000 1.061 287 A CA -0.503 51.624 52.037 0.150 0.000 0.758 287 A CB -0.122 19.000 19.000 0.203 0.000 0.991 287 A HN 0.695 nan 8.150 nan 0.000 0.502 288 D N 1.684 122.135 120.400 0.085 0.000 2.488 288 D HA 0.143 4.782 4.640 -0.000 0.000 0.238 288 D C 0.465 176.777 176.300 0.020 0.000 1.138 288 D CA 0.666 54.693 54.000 0.045 0.000 0.873 288 D CB 0.638 41.463 40.800 0.043 0.000 1.183 288 D HN 0.582 nan 8.370 nan 0.000 0.458 289 K N 1.568 121.975 120.400 0.011 0.000 2.249 289 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 289 K C 0.061 176.652 176.600 -0.015 0.000 1.033 289 K CA -0.817 55.469 56.287 -0.002 0.000 0.946 289 K CB 1.020 33.521 32.500 0.002 0.000 1.005 289 K HN 0.051 nan 8.250 nan 0.000 0.469 290 K N 3.326 123.709 120.400 -0.029 0.000 2.451 290 K HA 0.109 4.428 4.320 -0.000 0.000 0.280 290 K C -1.821 174.766 176.600 -0.023 0.000 1.020 290 K CA -1.047 55.218 56.287 -0.036 0.000 1.008 290 K CB -0.441 32.029 32.500 -0.050 0.000 0.917 290 K HN 0.577 nan 8.250 nan 0.000 0.478 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 291 P CB 0.000 31.692 31.700 -0.014 0.000 0.726