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 3kc3_1_D DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDXXX XXXTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETX XXXXXXXXXX XXXXVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFXX XXXXXISPGM KTRIRMGQYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVL 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.901 175.800 0.168 0.000 0.967 46 F CA 0.000 58.054 58.000 0.089 0.000 1.383 46 F CB 0.000 39.037 39.000 0.061 0.000 1.145 47 H N -1.081 117.967 119.070 -0.037 0.000 3.882 47 H HA -0.160 4.396 4.556 0.001 0.000 0.165 47 H C -0.338 174.966 175.328 -0.041 0.000 0.896 47 H CA 1.032 57.025 56.048 -0.091 0.000 1.243 47 H CB -1.119 28.518 29.762 -0.208 0.000 0.958 47 H HN 0.110 nan 8.280 nan 0.000 0.400 48 V N 1.354 121.359 119.914 0.152 0.000 2.649 48 V HA 0.348 4.469 4.120 0.001 0.000 0.292 48 V C 0.521 176.683 176.094 0.115 0.000 1.055 48 V CA 0.308 62.709 62.300 0.169 0.000 1.023 48 V CB 1.556 33.550 31.823 0.284 0.000 0.992 48 V HN 0.207 nan 8.190 nan 0.000 0.480 49 K N 2.486 122.947 120.400 0.101 0.000 2.482 49 K HA 0.450 4.771 4.320 0.001 0.000 0.257 49 K C -0.256 176.428 176.600 0.141 0.000 0.969 49 K CA -0.433 55.905 56.287 0.086 0.000 0.842 49 K CB 2.251 34.766 32.500 0.024 0.000 1.359 49 K HN 0.783 nan 8.250 nan 0.000 0.441 50 S N 0.343 116.135 115.700 0.154 0.000 2.576 50 S HA 0.329 4.799 4.470 0.001 0.000 0.272 50 S C 0.620 175.431 174.600 0.351 0.000 1.352 50 S CA -0.131 58.182 58.200 0.188 0.000 1.021 50 S CB 0.770 64.051 63.200 0.134 0.000 0.887 50 S HN 0.636 nan 8.310 nan 0.000 0.542 51 G N 0.042 108.985 108.800 0.239 0.000 2.557 51 G HA2 0.491 4.451 3.960 0.001 0.000 0.292 51 G HA3 0.491 4.451 3.960 0.001 0.000 0.292 51 G C -0.810 173.982 174.900 -0.181 0.000 1.237 51 G CA -0.921 44.285 45.100 0.176 0.000 0.978 51 G HN 0.897 nan 8.290 nan 0.000 0.498 52 L N -0.428 120.274 121.223 -0.868 0.000 2.264 52 L HA 0.558 4.898 4.340 0.001 0.000 0.289 52 L C -0.057 176.468 176.870 -0.575 0.000 1.044 52 L CA -0.583 53.559 54.840 -1.164 0.000 0.807 52 L CB 1.570 42.485 42.059 -1.906 0.000 1.192 52 L HN 0.485 nan 8.230 nan 0.000 0.425 53 Q N 5.622 125.181 119.800 -0.401 0.000 2.394 53 Q HA 0.417 4.758 4.340 0.001 0.000 0.259 53 Q C -1.152 174.676 176.000 -0.286 0.000 1.021 53 Q CA -0.398 55.244 55.803 -0.269 0.000 0.805 53 Q CB 0.809 29.437 28.738 -0.184 0.000 1.226 53 Q HN 0.698 nan 8.270 nan 0.000 0.476 54 I N 4.804 125.215 120.570 -0.265 0.000 2.460 54 I HA 0.054 4.224 4.170 0.001 0.000 0.297 54 I C 0.308 176.294 176.117 -0.218 0.000 1.139 54 I CA -0.013 61.140 61.300 -0.245 0.000 1.340 54 I CB -0.434 37.460 38.000 -0.177 0.000 1.444 54 I HN 0.596 nan 8.210 nan 0.000 0.557 55 K N 6.174 126.385 120.400 -0.315 0.000 2.561 55 K HA -0.021 4.300 4.320 0.001 0.000 0.280 55 K C 0.826 177.375 176.600 -0.085 0.000 0.975 55 K CA 0.096 56.219 56.287 -0.274 0.000 1.024 55 K CB 1.111 33.256 32.500 -0.592 0.000 0.883 55 K HN 0.419 nan 8.250 nan 0.000 0.496 56 K N 1.400 121.811 120.400 0.018 0.000 2.425 56 K HA 0.017 4.337 4.320 0.001 0.000 0.201 56 K C 0.372 177.048 176.600 0.126 0.000 1.128 56 K CA 0.108 56.438 56.287 0.072 0.000 1.000 56 K CB 0.161 32.676 32.500 0.026 0.000 0.961 56 K HN 0.722 nan 8.250 nan 0.000 0.555 57 N N 1.559 120.353 118.700 0.158 0.000 2.415 57 N HA 0.051 4.791 4.740 0.001 0.000 0.248 57 N C -0.195 175.409 175.510 0.157 0.000 1.271 57 N CA -0.039 53.096 53.050 0.143 0.000 0.913 57 N CB 0.720 39.285 38.487 0.129 0.000 1.129 57 N HN -0.135 nan 8.380 nan 0.000 0.444 58 A N 1.592 124.451 122.820 0.063 0.000 2.515 58 A HA 0.054 4.375 4.320 0.001 0.000 0.263 58 A C 1.532 179.053 177.584 -0.104 0.000 1.096 58 A CA -0.519 51.516 52.037 -0.003 0.000 0.769 58 A CB -0.587 18.415 19.000 0.003 0.000 1.040 58 A HN 0.866 nan 8.150 nan 0.000 0.505 59 I N 3.194 123.562 120.570 -0.337 0.000 2.315 59 I HA -0.286 3.884 4.170 0.001 0.000 0.251 59 I C 1.954 177.944 176.117 -0.212 0.000 1.125 59 I CA 2.108 63.010 61.300 -0.663 0.000 1.392 59 I CB -0.044 37.442 38.000 -0.857 0.000 1.065 59 I HN 0.862 nan 8.210 nan 0.000 0.424 60 I N -2.005 118.505 120.570 -0.101 0.000 3.010 60 I HA -0.196 3.974 4.170 0.001 0.000 0.271 60 I C 1.344 177.461 176.117 0.001 0.000 1.293 60 I CA 1.094 62.384 61.300 -0.016 0.000 1.452 60 I CB -0.691 37.312 38.000 0.006 0.000 1.082 60 I HN 0.101 nan 8.210 nan 0.000 0.484 61 D N 1.638 122.032 120.400 -0.010 0.000 2.162 61 D HA -0.104 4.536 4.640 0.001 0.000 0.203 61 D C 1.572 177.868 176.300 -0.006 0.000 0.967 61 D CA 1.128 55.131 54.000 0.005 0.000 0.840 61 D CB -0.088 40.725 40.800 0.021 0.000 0.972 61 D HN 0.461 nan 8.370 nan 0.000 0.482 62 D N -1.492 118.904 120.400 -0.008 0.000 2.388 62 D HA 0.047 4.687 4.640 0.001 0.000 0.208 62 D C -0.138 175.980 176.300 -0.304 0.000 1.035 62 D CA 0.356 54.286 54.000 -0.118 0.000 0.875 62 D CB 0.628 41.418 40.800 -0.018 0.000 0.984 62 D HN 0.227 nan 8.370 nan 0.000 0.508 63 Y N -0.005 120.285 120.300 -0.016 0.000 2.524 63 Y HA 0.273 4.823 4.550 0.001 0.000 0.347 63 Y C 0.135 176.066 175.900 0.051 0.000 1.005 63 Y CA -1.167 56.952 58.100 0.031 0.000 1.025 63 Y CB 1.969 40.423 38.460 -0.010 0.000 1.275 63 Y HN -0.462 nan 8.280 nan 0.000 0.460 64 K N 2.271 122.836 120.400 0.276 0.000 2.248 64 K HA 0.571 4.891 4.320 0.001 0.000 0.281 64 K C -1.518 175.249 176.600 0.279 0.000 1.054 64 K CA -0.319 56.102 56.287 0.224 0.000 0.903 64 K CB 0.749 33.361 32.500 0.187 0.000 1.077 64 K HN 0.537 nan 8.250 nan 0.000 0.474 65 V N 4.155 124.175 119.914 0.176 0.000 2.370 65 V HA 0.236 4.356 4.120 0.001 0.000 0.279 65 V C -0.133 176.047 176.094 0.143 0.000 1.029 65 V CA -0.551 61.831 62.300 0.136 0.000 0.870 65 V CB 1.411 33.263 31.823 0.048 0.000 0.984 65 V HN 0.947 nan 8.190 nan 0.000 0.451 66 T N 0.782 115.443 114.554 0.179 0.000 2.991 66 T HA 0.333 4.684 4.350 0.001 0.000 0.347 66 T C 0.821 175.598 174.700 0.127 0.000 1.122 66 T CA 0.248 62.454 62.100 0.178 0.000 1.062 66 T CB 1.235 70.286 68.868 0.304 0.000 1.043 66 T HN 0.603 nan 8.240 nan 0.000 0.491 67 S N 2.629 118.377 115.700 0.080 0.000 2.899 67 S HA -0.358 4.113 4.470 0.001 0.000 0.382 67 S C 0.972 175.606 174.600 0.057 0.000 1.558 67 S CA 2.474 60.711 58.200 0.061 0.000 1.299 67 S CB -1.311 61.925 63.200 0.060 0.000 1.368 67 S HN 1.160 nan 8.310 nan 0.000 0.491 68 Q N 2.589 122.434 119.800 0.076 0.000 2.239 68 Q HA 0.379 4.719 4.340 0.001 0.000 0.286 68 Q C 0.140 176.168 176.000 0.047 0.000 1.102 68 Q CA 0.057 55.900 55.803 0.067 0.000 0.936 68 Q CB 0.188 28.979 28.738 0.089 0.000 1.127 68 Q HN 0.455 nan 8.270 nan 0.000 0.380 69 V N 1.950 121.886 119.914 0.038 0.000 2.843 69 V HA -0.027 4.093 4.120 0.001 0.000 0.305 69 V C 0.669 176.782 176.094 0.032 0.000 1.065 69 V CA -0.582 61.736 62.300 0.030 0.000 1.116 69 V CB 0.493 32.334 31.823 0.030 0.000 0.968 69 V HN 0.832 nan 8.190 nan 0.000 0.487 70 L N 2.648 123.888 121.223 0.028 0.000 2.349 70 L HA 0.651 4.991 4.340 0.001 0.000 0.200 70 L C 1.067 177.961 176.870 0.040 0.000 1.064 70 L CA 1.666 56.524 54.840 0.030 0.000 0.821 70 L CB -0.109 41.963 42.059 0.022 0.000 1.027 70 L HN 1.098 nan 8.230 nan 0.000 0.476 71 G N -0.549 108.278 108.800 0.044 0.000 2.635 71 G HA2 0.351 4.311 3.960 0.001 0.000 0.295 71 G HA3 0.351 4.311 3.960 0.001 0.000 0.295 71 G C -1.785 173.148 174.900 0.056 0.000 1.359 71 G CA -0.561 44.570 45.100 0.053 0.000 1.232 71 G HN -0.042 nan 8.290 nan 0.000 0.597 72 L N 3.082 124.337 121.223 0.054 0.000 2.700 72 L HA 0.502 4.842 4.340 0.001 0.000 0.272 72 L C 0.920 177.830 176.870 0.067 0.000 1.176 72 L CA 1.036 55.909 54.840 0.055 0.000 0.961 72 L CB -0.087 42.002 42.059 0.051 0.000 1.249 72 L HN 0.622 nan 8.230 nan 0.000 0.487 73 G N 5.297 114.138 108.800 0.068 0.000 2.795 73 G HA2 0.615 4.575 3.960 0.001 0.000 0.267 73 G HA3 0.615 4.575 3.960 0.001 0.000 0.267 73 G C -0.642 174.312 174.900 0.089 0.000 1.362 73 G CA -0.915 44.237 45.100 0.086 0.000 1.048 73 G HN 0.611 nan 8.290 nan 0.000 0.547 74 I N 0.107 120.743 120.570 0.111 0.000 2.525 74 I HA 0.216 4.386 4.170 0.001 0.000 0.301 74 I C 0.586 176.716 176.117 0.022 0.000 0.992 74 I CA -0.409 60.961 61.300 0.116 0.000 1.162 74 I CB 1.958 40.131 38.000 0.288 0.000 1.332 74 I HN 0.795 nan 8.210 nan 0.000 0.458 75 N N 1.958 120.655 118.700 -0.005 0.000 2.672 75 N HA -0.201 4.539 4.740 0.001 0.000 0.247 75 N C -0.214 175.283 175.510 -0.022 0.000 1.137 75 N CA 1.446 54.472 53.050 -0.041 0.000 0.825 75 N CB -1.582 36.834 38.487 -0.119 0.000 1.165 75 N HN 1.095 nan 8.380 nan 0.000 0.578 76 G N -2.341 106.459 108.800 0.000 0.000 2.488 76 G HA2 0.546 4.507 3.960 0.001 0.000 0.301 76 G HA3 0.546 4.507 3.960 0.001 0.000 0.301 76 G C -1.902 173.008 174.900 0.016 0.000 1.339 76 G CA -0.384 44.717 45.100 0.001 0.000 0.803 76 G HN 0.489 nan 8.290 nan 0.000 0.482 77 K N -1.070 119.335 120.400 0.008 0.000 2.395 77 K HA 0.823 5.143 4.320 0.001 0.000 0.245 77 K C -1.617 174.989 176.600 0.009 0.000 1.017 77 K CA -0.867 55.430 56.287 0.016 0.000 0.852 77 K CB 1.971 34.478 32.500 0.012 0.000 1.311 77 K HN 0.566 nan 8.250 nan 0.000 0.452 78 V N 2.338 122.262 119.914 0.017 0.000 2.444 78 V HA 0.372 4.492 4.120 0.001 0.000 0.294 78 V C -0.151 175.944 176.094 0.001 0.000 1.022 78 V CA -0.830 61.476 62.300 0.010 0.000 0.850 78 V CB 1.368 33.209 31.823 0.031 0.000 0.992 78 V HN 0.603 nan 8.190 nan 0.000 0.426 79 L N 3.423 124.636 121.223 -0.017 0.000 2.365 79 L HA 0.610 4.951 4.340 0.001 0.000 0.267 79 L C -0.002 176.849 176.870 -0.032 0.000 1.033 79 L CA -0.597 54.234 54.840 -0.016 0.000 0.802 79 L CB 1.373 43.419 42.059 -0.022 0.000 1.267 79 L HN 0.555 nan 8.230 nan 0.000 0.457 80 Q N 1.985 121.768 119.800 -0.028 0.000 2.316 80 Q HA 0.632 4.972 4.340 0.001 0.000 0.264 80 Q C -1.251 174.658 176.000 -0.152 0.000 0.987 80 Q CA -0.543 55.192 55.803 -0.114 0.000 0.852 80 Q CB 2.013 30.692 28.738 -0.099 0.000 1.287 80 Q HN 0.548 nan 8.270 nan 0.000 0.448 81 I N -0.748 119.641 120.570 -0.301 0.000 2.934 81 I HA 0.667 4.837 4.170 0.001 0.000 0.306 81 I C -1.523 174.384 176.117 -0.350 0.000 1.110 81 I CA -1.081 60.135 61.300 -0.139 0.000 1.019 81 I CB 1.923 39.918 38.000 -0.009 0.000 1.227 81 I HN 0.362 nan 8.210 nan 0.000 0.434 82 F N 2.241 122.344 119.950 0.254 0.000 2.529 82 F HA 0.446 4.974 4.527 0.001 0.000 0.320 82 F C 0.244 176.243 175.800 0.331 0.000 1.118 82 F CA -0.687 57.471 58.000 0.262 0.000 0.915 82 F CB 1.341 40.422 39.000 0.135 0.000 1.161 82 F HN 0.576 nan 8.300 nan 0.000 0.445 83 N N 2.499 121.499 118.700 0.500 0.000 2.479 83 N HA 0.058 4.799 4.740 0.001 0.000 0.257 83 N C 0.443 176.004 175.510 0.086 0.000 1.232 83 N CA 0.217 53.372 53.050 0.174 0.000 0.920 83 N CB 1.113 39.737 38.487 0.229 0.000 1.105 83 N HN 0.750 nan 8.380 nan 0.000 0.444 84 K N 1.469 121.829 120.400 -0.066 0.000 2.284 84 K HA 0.040 4.360 4.320 0.001 0.000 0.198 84 K C 1.894 178.486 176.600 -0.014 0.000 1.048 84 K CA 0.217 56.495 56.287 -0.015 0.000 0.987 84 K CB 0.253 32.734 32.500 -0.030 0.000 0.800 84 K HN 0.587 nan 8.250 nan 0.000 0.486 85 R N 0.463 120.942 120.500 -0.036 0.000 2.080 85 R HA -0.025 4.315 4.340 0.001 0.000 0.222 85 R C 1.320 177.632 176.300 0.019 0.000 1.107 85 R CA 1.797 57.891 56.100 -0.011 0.000 0.980 85 R CB -0.342 29.945 30.300 -0.023 0.000 0.879 85 R HN 0.012 nan 8.270 nan 0.000 0.439 86 T N -2.576 112.004 114.554 0.044 0.000 3.176 86 T HA 0.131 4.481 4.350 0.001 0.000 0.263 86 T C 0.503 175.258 174.700 0.091 0.000 1.021 86 T CA -0.102 62.039 62.100 0.069 0.000 0.905 86 T CB 0.490 69.414 68.868 0.093 0.000 1.057 86 T HN 0.240 nan 8.240 nan 0.000 0.558 87 Q N 0.560 120.420 119.800 0.100 0.000 2.200 87 Q HA -0.258 4.082 4.340 0.001 0.000 0.207 87 Q C 0.380 176.491 176.000 0.186 0.000 0.763 87 Q CA 1.562 57.444 55.803 0.132 0.000 1.426 87 Q CB -1.575 27.211 28.738 0.079 0.000 1.913 87 Q HN 0.890 nan 8.270 nan 0.000 0.608 88 E N 0.005 120.302 120.200 0.163 0.000 3.368 88 E HA 0.127 4.477 4.350 0.001 0.000 0.320 88 E C -0.255 176.376 176.600 0.052 0.000 1.507 88 E CA 0.148 56.592 56.400 0.073 0.000 1.600 88 E CB 0.387 30.103 29.700 0.027 0.000 1.117 88 E HN 0.134 nan 8.360 nan 0.000 0.726 89 K N 0.429 120.620 120.400 -0.348 0.000 2.565 89 K HA 0.334 4.655 4.320 0.001 0.000 0.251 89 K C -1.885 174.287 176.600 -0.713 0.000 0.956 89 K CA -0.337 55.694 56.287 -0.428 0.000 0.809 89 K CB 0.635 32.949 32.500 -0.311 0.000 1.267 89 K HN 0.286 nan 8.250 nan 0.000 0.438 90 F N 0.892 120.727 119.950 -0.193 0.000 2.692 90 F HA 0.691 5.218 4.527 0.001 0.000 0.320 90 F C -0.499 175.193 175.800 -0.180 0.000 1.123 90 F CA -1.019 56.909 58.000 -0.120 0.000 0.961 90 F CB 2.119 41.094 39.000 -0.043 0.000 1.383 90 F HN 0.484 nan 8.300 nan 0.000 0.483 91 A N 1.708 124.589 122.820 0.103 0.000 2.318 91 A HA 0.739 5.060 4.320 0.001 0.000 0.317 91 A C -1.792 175.775 177.584 -0.028 0.000 1.159 91 A CA -0.547 51.494 52.037 0.007 0.000 0.799 91 A CB 1.156 20.172 19.000 0.026 0.000 1.194 91 A HN 0.607 nan 8.150 nan 0.000 0.479 92 L N 1.903 123.087 121.223 -0.065 0.000 2.334 92 L HA 0.735 5.075 4.340 0.001 0.000 0.275 92 L C -0.012 176.824 176.870 -0.057 0.000 1.036 92 L CA -0.219 54.563 54.840 -0.095 0.000 0.807 92 L CB 1.425 43.408 42.059 -0.127 0.000 1.231 92 L HN 0.715 nan 8.230 nan 0.000 0.438 93 K N 5.222 125.589 120.400 -0.054 0.000 2.482 93 K HA 0.585 4.906 4.320 0.001 0.000 0.251 93 K C -1.755 174.813 176.600 -0.054 0.000 0.936 93 K CA -0.586 55.681 56.287 -0.034 0.000 0.791 93 K CB 1.470 33.974 32.500 0.007 0.000 1.213 93 K HN 0.724 nan 8.250 nan 0.000 0.428 94 M N 5.151 124.710 119.600 -0.068 0.000 2.268 94 M HA 0.448 4.929 4.480 0.001 0.000 0.344 94 M C -1.000 175.264 176.300 -0.061 0.000 1.106 94 M CA -0.871 54.376 55.300 -0.088 0.000 1.010 94 M CB 1.526 34.032 32.600 -0.157 0.000 1.649 94 M HN 0.458 nan 8.290 nan 0.000 0.443 95 L N 2.747 123.942 121.223 -0.046 0.000 2.436 95 L HA 0.401 4.742 4.340 0.001 0.000 0.268 95 L C -0.486 176.373 176.870 -0.018 0.000 0.974 95 L CA -0.830 53.993 54.840 -0.029 0.000 0.826 95 L CB 2.476 44.523 42.059 -0.021 0.000 1.291 95 L HN 0.682 nan 8.230 nan 0.000 0.406 96 Q N 1.733 121.528 119.800 -0.008 0.000 2.332 96 Q HA 0.067 4.407 4.340 0.001 0.000 0.263 96 Q C -0.643 175.359 176.000 0.003 0.000 0.979 96 Q CA -0.372 55.436 55.803 0.008 0.000 0.885 96 Q CB 1.346 30.093 28.738 0.016 0.000 1.218 96 Q HN 0.369 nan 8.270 nan 0.000 0.405 97 D N 1.256 121.661 120.400 0.008 0.000 2.449 97 D HA 0.136 4.777 4.640 0.001 0.000 0.236 97 D C -0.478 175.822 176.300 0.000 0.000 1.149 97 D CA 0.201 54.203 54.000 0.002 0.000 0.878 97 D CB 0.462 41.265 40.800 0.005 0.000 1.198 97 D HN 0.720 nan 8.370 nan 0.000 0.446 98 C N 0.630 119.928 119.300 -0.003 0.000 2.741 98 C HA 0.148 4.609 4.460 0.001 0.000 0.309 98 C C -2.177 172.810 174.990 -0.005 0.000 1.231 98 C CA -1.013 58.003 59.018 -0.004 0.000 1.177 98 C CB -0.008 27.730 27.740 -0.004 0.000 1.285 98 C HN 0.397 nan 8.230 nan 0.000 0.487 99 P HA -0.157 nan 4.420 nan 0.000 0.217 99 P C 1.562 178.862 177.300 -0.000 0.000 1.151 99 P CA 2.153 65.252 63.100 -0.001 0.000 0.849 99 P CB 0.106 31.806 31.700 0.000 0.000 0.787 100 K N -0.830 119.567 120.400 -0.006 0.000 2.007 100 K HA 0.041 4.361 4.320 0.001 0.000 0.206 100 K C 2.148 178.740 176.600 -0.012 0.000 1.047 100 K CA 1.396 57.675 56.287 -0.013 0.000 0.937 100 K CB -1.083 31.400 32.500 -0.028 0.000 0.718 100 K HN 0.023 nan 8.250 nan 0.000 0.438 101 A N 2.256 125.067 122.820 -0.015 0.000 1.917 101 A HA -0.215 4.106 4.320 0.001 0.000 0.219 101 A C 2.161 179.745 177.584 -0.001 0.000 1.182 101 A CA 1.503 53.534 52.037 -0.011 0.000 0.633 101 A CB -0.384 18.608 19.000 -0.012 0.000 0.819 101 A HN 0.185 nan 8.150 nan 0.000 0.448 102 R N -0.930 119.569 120.500 -0.002 0.000 2.115 102 R HA -0.068 4.272 4.340 0.001 0.000 0.230 102 R C 2.348 178.659 176.300 0.018 0.000 1.111 102 R CA 1.228 57.328 56.100 -0.000 0.000 0.976 102 R CB -0.544 29.753 30.300 -0.005 0.000 0.870 102 R HN 0.628 nan 8.270 nan 0.000 0.445 103 R N 1.124 121.638 120.500 0.024 0.000 2.062 103 R HA -0.140 4.200 4.340 0.001 0.000 0.231 103 R C 2.036 178.375 176.300 0.064 0.000 1.136 103 R CA 1.574 57.700 56.100 0.043 0.000 0.948 103 R CB -0.120 30.200 30.300 0.034 0.000 0.845 103 R HN 0.241 nan 8.270 nan 0.000 0.430 104 E N -0.252 119.980 120.200 0.053 0.000 2.048 104 E HA -0.218 4.132 4.350 0.001 0.000 0.202 104 E C 1.875 178.539 176.600 0.107 0.000 1.021 104 E CA 2.163 58.617 56.400 0.090 0.000 0.825 104 E CB -0.003 29.735 29.700 0.064 0.000 0.756 104 E HN 0.171 nan 8.360 nan 0.000 0.454 105 V N 0.765 120.717 119.914 0.064 0.000 2.407 105 V HA -0.250 3.871 4.120 0.001 0.000 0.248 105 V C 2.380 178.537 176.094 0.105 0.000 1.055 105 V CA 2.205 64.532 62.300 0.045 0.000 1.049 105 V CB -0.624 31.190 31.823 -0.014 0.000 0.662 105 V HN 0.410 nan 8.190 nan 0.000 0.455 106 E N 0.742 121.010 120.200 0.112 0.000 2.028 106 E HA -0.176 4.174 4.350 0.001 0.000 0.190 106 E C 2.084 178.822 176.600 0.230 0.000 0.984 106 E CA 1.573 58.093 56.400 0.200 0.000 0.800 106 E CB -0.503 29.278 29.700 0.135 0.000 0.758 106 E HN 0.504 nan 8.360 nan 0.000 0.448 107 L N -0.092 121.213 121.223 0.137 0.000 2.042 107 L HA -0.214 4.126 4.340 0.001 0.000 0.210 107 L C 2.801 179.609 176.870 -0.103 0.000 1.076 107 L CA 2.025 56.919 54.840 0.091 0.000 0.749 107 L CB -0.741 41.414 42.059 0.160 0.000 0.893 107 L HN 0.400 nan 8.230 nan 0.000 0.432 108 H N -1.310 117.547 119.070 -0.356 0.000 2.363 108 H HA -0.246 4.310 4.556 0.001 0.000 0.301 108 H C 2.173 177.258 175.328 -0.404 0.000 1.074 108 H CA 1.434 56.965 56.048 -0.862 0.000 1.354 108 H CB -0.043 29.392 29.762 -0.544 0.000 1.397 108 H HN 0.430 nan 8.280 nan 0.000 0.516 109 W N 1.854 123.083 121.300 -0.118 0.000 2.374 109 W HA -0.084 4.576 4.660 0.001 0.000 0.288 109 W C 2.052 178.543 176.519 -0.048 0.000 1.218 109 W CA 0.855 58.138 57.345 -0.103 0.000 1.245 109 W CB -0.061 29.337 29.460 -0.103 0.000 1.126 109 W HN -0.005 nan 8.180 nan 0.000 0.545 110 R N 0.105 120.409 120.500 -0.326 0.000 2.148 110 R HA -0.001 4.340 4.340 0.001 0.000 0.223 110 R C 2.035 178.184 176.300 -0.251 0.000 1.088 110 R CA 1.135 56.935 56.100 -0.501 0.000 0.985 110 R CB -0.450 29.762 30.300 -0.147 0.000 0.880 110 R HN 0.243 nan 8.270 nan 0.000 0.451 111 A N -0.199 122.527 122.820 -0.158 0.000 2.251 111 A HA 0.045 4.365 4.320 0.001 0.000 0.209 111 A C 1.495 179.004 177.584 -0.125 0.000 1.187 111 A CA 0.417 52.446 52.037 -0.013 0.000 0.823 111 A CB 0.239 19.255 19.000 0.027 0.000 0.846 111 A HN 0.103 nan 8.150 nan 0.000 0.486 112 S N -0.164 115.412 115.700 -0.206 0.000 2.593 112 S HA -0.010 4.461 4.470 0.001 0.000 0.217 112 S C 1.531 175.989 174.600 -0.237 0.000 0.966 112 S CA 0.084 58.192 58.200 -0.154 0.000 0.914 112 S CB -0.008 63.128 63.200 -0.105 0.000 0.776 112 S HN 0.681 nan 8.310 nan 0.000 0.523 113 Q N 0.211 119.806 119.800 -0.341 0.000 2.297 113 Q HA -0.002 4.339 4.340 0.001 0.000 0.204 113 Q C 0.934 176.626 176.000 -0.514 0.000 0.962 113 Q CA 0.467 56.039 55.803 -0.385 0.000 0.879 113 Q CB 0.046 28.579 28.738 -0.342 0.000 0.947 113 Q HN 0.557 nan 8.270 nan 0.000 0.462 114 C N 2.177 121.095 119.300 -0.637 0.000 2.347 114 C HA 0.289 4.750 4.460 0.001 0.000 0.353 114 C C -1.348 173.499 174.990 -0.238 0.000 1.273 114 C CA -2.095 56.601 59.018 -0.535 0.000 1.861 114 C CB 0.559 27.940 27.740 -0.597 0.000 2.420 114 C HN 0.267 nan 8.230 nan 0.000 0.542 115 P HA -0.062 nan 4.420 nan 0.000 0.239 115 P C 0.747 177.839 177.300 -0.347 0.000 1.184 115 P CA 1.386 64.343 63.100 -0.238 0.000 0.760 115 P CB -0.216 31.331 31.700 -0.255 0.000 0.884 116 H N -1.241 117.784 119.070 -0.075 0.000 2.648 116 H HA 0.243 4.799 4.556 0.001 0.000 0.265 116 H C 0.861 176.168 175.328 -0.034 0.000 0.961 116 H CA -0.240 55.773 56.048 -0.058 0.000 1.185 116 H CB 0.479 30.206 29.762 -0.058 0.000 1.449 116 H HN 0.172 nan 8.280 nan 0.000 0.523 117 I N 0.869 121.480 120.570 0.068 0.000 2.532 117 I HA -0.027 4.143 4.170 0.001 0.000 0.292 117 I C 0.406 176.583 176.117 0.101 0.000 1.014 117 I CA -0.244 61.127 61.300 0.117 0.000 1.340 117 I CB 1.783 39.889 38.000 0.177 0.000 1.422 117 I HN -0.210 nan 8.210 nan 0.000 0.528 118 V N 6.950 126.964 119.914 0.168 0.000 2.529 118 V HA 0.135 4.256 4.120 0.001 0.000 0.292 118 V C 0.502 176.740 176.094 0.240 0.000 1.028 118 V CA -0.228 62.181 62.300 0.181 0.000 1.074 118 V CB 0.450 32.395 31.823 0.202 0.000 0.958 118 V HN 0.767 nan 8.190 nan 0.000 0.481 119 R N 6.208 126.788 120.500 0.133 0.000 2.389 119 R HA 0.390 4.730 4.340 0.001 0.000 0.295 119 R C -0.348 175.995 176.300 0.072 0.000 1.075 119 R CA -0.404 55.749 56.100 0.089 0.000 1.005 119 R CB 0.494 30.823 30.300 0.049 0.000 0.987 119 R HN 0.787 nan 8.270 nan 0.000 0.452 120 I N 5.629 126.199 120.570 -0.000 0.000 2.441 120 I HA 0.007 4.178 4.170 0.001 0.000 0.287 120 I C 0.934 177.058 176.117 0.012 0.000 1.049 120 I CA -0.371 60.886 61.300 -0.072 0.000 1.381 120 I CB 1.661 39.580 38.000 -0.137 0.000 1.409 120 I HN 0.604 nan 8.210 nan 0.000 0.523 121 V N 3.681 123.583 119.914 -0.021 0.000 2.521 121 V HA 0.148 4.268 4.120 0.001 0.000 0.239 121 V C 0.258 176.313 176.094 -0.066 0.000 1.053 121 V CA 0.935 63.219 62.300 -0.027 0.000 1.073 121 V CB -0.217 31.556 31.823 -0.084 0.000 0.746 121 V HN 0.669 nan 8.190 nan 0.000 0.476 122 D N -0.693 119.637 120.400 -0.116 0.000 2.671 122 D HA 0.610 5.250 4.640 0.001 0.000 0.232 122 D C -1.319 174.859 176.300 -0.204 0.000 1.114 122 D CA -0.088 53.802 54.000 -0.184 0.000 0.858 122 D CB 3.184 43.907 40.800 -0.130 0.000 1.544 122 D HN -0.041 nan 8.370 nan 0.000 0.471 123 V N 2.513 122.248 119.914 -0.298 0.000 2.531 123 V HA 0.377 4.497 4.120 0.001 0.000 0.301 123 V C -0.931 174.972 176.094 -0.318 0.000 1.034 123 V CA -0.717 61.451 62.300 -0.220 0.000 0.865 123 V CB 1.103 32.808 31.823 -0.196 0.000 0.995 123 V HN 0.405 nan 8.190 nan 0.000 0.424 124 Y N 1.793 122.036 120.300 -0.094 0.000 2.419 124 Y HA 0.511 5.062 4.550 0.001 0.000 0.328 124 Y C 0.528 176.393 175.900 -0.058 0.000 1.162 124 Y CA -0.750 57.312 58.100 -0.064 0.000 1.174 124 Y CB 1.443 39.876 38.460 -0.045 0.000 1.228 124 Y HN 0.639 nan 8.280 nan 0.000 0.473 125 E N 2.906 123.166 120.200 0.101 0.000 2.101 125 E HA 0.329 4.679 4.350 0.001 0.000 0.260 125 E C -1.401 175.248 176.600 0.083 0.000 0.897 125 E CA -0.240 56.195 56.400 0.059 0.000 0.744 125 E CB 0.170 29.876 29.700 0.010 0.000 1.140 125 E HN 0.832 nan 8.360 nan 0.000 0.419 126 N N 2.829 121.577 118.700 0.081 0.000 2.545 126 N HA 0.376 5.116 4.740 0.001 0.000 0.289 126 N C -1.288 174.264 175.510 0.070 0.000 1.279 126 N CA -0.943 52.151 53.050 0.073 0.000 0.824 126 N CB 1.042 39.569 38.487 0.067 0.000 1.395 126 N HN 0.256 nan 8.380 nan 0.000 0.526 127 L N 1.795 123.058 121.223 0.067 0.000 2.276 127 L HA 0.309 4.649 4.340 0.001 0.000 0.286 127 L C -0.795 176.152 176.870 0.128 0.000 1.061 127 L CA -0.090 54.794 54.840 0.073 0.000 0.807 127 L CB -0.508 41.571 42.059 0.034 0.000 1.177 127 L HN 0.553 nan 8.230 nan 0.000 0.429 128 Y N 2.824 123.122 120.300 -0.004 0.000 2.331 128 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 128 Y C 0.662 176.560 175.900 -0.003 0.000 0.960 128 Y CA -0.640 57.457 58.100 -0.006 0.000 1.130 128 Y CB 1.515 39.970 38.460 -0.008 0.000 1.164 128 Y HN 0.785 nan 8.280 nan 0.000 0.458 129 A N 4.072 126.586 122.820 -0.510 0.000 2.745 129 A HA -0.069 4.251 4.320 0.001 0.000 0.296 129 A C 1.591 179.096 177.584 -0.133 0.000 1.500 129 A CA 1.485 53.317 52.037 -0.343 0.000 0.766 129 A CB -2.193 16.603 19.000 -0.340 0.000 1.030 129 A HN 2.434 nan 8.150 nan 0.000 0.489 130 G N -1.943 106.804 108.800 -0.088 0.000 2.200 130 G HA2 -0.322 3.639 3.960 0.001 0.000 0.267 130 G HA3 -0.322 3.639 3.960 0.001 0.000 0.267 130 G C 0.188 175.086 174.900 -0.004 0.000 0.993 130 G CA 1.338 46.417 45.100 -0.034 0.000 0.701 130 G HN 1.282 nan 8.290 nan 0.000 0.524 131 R N -0.059 120.452 120.500 0.019 0.000 2.393 131 R HA 0.441 4.782 4.340 0.001 0.000 0.310 131 R C 0.304 176.640 176.300 0.060 0.000 0.968 131 R CA -0.864 55.262 56.100 0.042 0.000 0.867 131 R CB 1.101 31.434 30.300 0.055 0.000 1.124 131 R HN 0.001 nan 8.270 nan 0.000 0.450 132 K N 2.887 123.312 120.400 0.041 0.000 2.412 132 K HA 0.080 4.400 4.320 0.001 0.000 0.284 132 K C -0.176 176.450 176.600 0.042 0.000 1.046 132 K CA 0.166 56.476 56.287 0.038 0.000 0.999 132 K CB 0.294 32.807 32.500 0.022 0.000 0.941 132 K HN 0.723 nan 8.250 nan 0.000 0.474 133 C N 2.382 121.712 119.300 0.049 0.000 2.994 133 C HA 0.651 5.112 4.460 0.001 0.000 0.304 133 C C -0.690 174.314 174.990 0.024 0.000 1.273 133 C CA -1.236 57.802 59.018 0.034 0.000 1.537 133 C CB 0.581 28.346 27.740 0.042 0.000 2.001 133 C HN 0.689 nan 8.230 nan 0.000 0.471 134 L N 2.452 123.679 121.223 0.006 0.000 2.287 134 L HA 0.613 4.954 4.340 0.001 0.000 0.287 134 L C -0.785 176.082 176.870 -0.006 0.000 1.022 134 L CA -0.447 54.394 54.840 0.002 0.000 0.814 134 L CB 1.458 43.509 42.059 -0.013 0.000 1.217 134 L HN 0.693 nan 8.230 nan 0.000 0.420 135 L N 4.906 126.140 121.223 0.017 0.000 2.325 135 L HA 0.573 4.913 4.340 0.001 0.000 0.281 135 L C -0.447 176.425 176.870 0.004 0.000 1.004 135 L CA -0.451 54.385 54.840 -0.007 0.000 0.823 135 L CB 1.741 43.782 42.059 -0.030 0.000 1.236 135 L HN 0.430 nan 8.230 nan 0.000 0.415 136 I N 3.581 124.125 120.570 -0.044 0.000 2.315 136 I HA 0.262 4.432 4.170 0.001 0.000 0.291 136 I C -0.199 175.857 176.117 -0.101 0.000 1.006 136 I CA -0.665 60.589 61.300 -0.077 0.000 1.265 136 I CB 1.683 39.624 38.000 -0.099 0.000 1.387 136 I HN 0.295 nan 8.210 nan 0.000 0.475 137 V N 7.856 127.693 119.914 -0.127 0.000 2.348 137 V HA 0.342 4.462 4.120 0.001 0.000 0.270 137 V C 0.354 176.377 176.094 -0.118 0.000 1.037 137 V CA -0.232 61.951 62.300 -0.194 0.000 0.872 137 V CB 0.818 32.417 31.823 -0.373 0.000 1.002 137 V HN 0.672 nan 8.190 nan 0.000 0.464 138 M N 3.672 123.255 119.600 -0.028 0.000 2.528 138 M HA 0.465 4.945 4.480 0.001 0.000 0.318 138 M C 0.370 176.808 176.300 0.231 0.000 1.195 138 M CA -0.654 54.681 55.300 0.060 0.000 1.000 138 M CB 1.397 34.041 32.600 0.073 0.000 1.615 138 M HN 0.734 nan 8.290 nan 0.000 0.469 139 E N 0.082 120.425 120.200 0.239 0.000 2.442 139 E HA 0.090 4.440 4.350 0.001 0.000 0.262 139 E C -0.843 175.825 176.600 0.114 0.000 1.004 139 E CA -0.567 55.980 56.400 0.244 0.000 0.928 139 E CB 0.649 30.434 29.700 0.142 0.000 0.937 139 E HN 0.590 nan 8.360 nan 0.000 0.446 140 C N 5.290 124.583 119.300 -0.011 0.000 2.415 140 C HA 0.395 4.855 4.460 0.001 0.000 0.369 140 C C -0.286 174.681 174.990 -0.038 0.000 1.279 140 C CA -0.563 58.424 59.018 -0.050 0.000 1.886 140 C CB -1.148 26.500 27.740 -0.153 0.000 2.468 140 C HN 0.671 nan 8.230 nan 0.000 0.553 141 L N 7.181 128.404 121.223 -0.000 0.000 2.319 141 L HA 0.435 4.776 4.340 0.001 0.000 0.281 141 L C -0.128 176.755 176.870 0.022 0.000 1.005 141 L CA -0.078 54.773 54.840 0.017 0.000 0.828 141 L CB 1.657 43.738 42.059 0.037 0.000 1.227 141 L HN 0.789 nan 8.230 nan 0.000 0.415 142 D N 0.970 121.384 120.400 0.022 0.000 2.563 142 D HA 0.051 4.691 4.640 0.001 0.000 0.237 142 D C 1.204 177.527 176.300 0.038 0.000 1.282 142 D CA -0.135 53.879 54.000 0.023 0.000 0.816 142 D CB 0.719 41.520 40.800 0.002 0.000 1.066 142 D HN 0.515 nan 8.370 nan 0.000 0.501 143 G N -0.050 108.788 108.800 0.064 0.000 2.985 143 G HA2 0.453 4.413 3.960 0.001 0.000 0.209 143 G HA3 0.453 4.413 3.960 0.001 0.000 0.209 143 G C 0.923 175.870 174.900 0.078 0.000 1.165 143 G CA 0.117 45.257 45.100 0.066 0.000 0.776 143 G HN 0.702 nan 8.290 nan 0.000 0.541 144 G N -0.199 108.655 108.800 0.091 0.000 2.699 144 G HA2 -0.122 3.838 3.960 0.001 0.000 0.686 144 G HA3 -0.122 3.838 3.960 0.001 0.000 0.686 144 G C -0.350 174.635 174.900 0.142 0.000 1.301 144 G CA -0.645 44.512 45.100 0.094 0.000 0.816 144 G HN 0.443 nan 8.290 nan 0.000 0.595 145 E N -0.190 120.085 120.200 0.125 0.000 2.408 145 E HA 0.312 4.663 4.350 0.001 0.000 0.259 145 E C 1.623 178.318 176.600 0.159 0.000 1.110 145 E CA -0.245 56.233 56.400 0.130 0.000 0.929 145 E CB 0.939 30.717 29.700 0.131 0.000 0.971 145 E HN 0.648 nan 8.360 nan 0.000 0.438 146 L N 1.434 122.708 121.223 0.086 0.000 2.013 146 L HA -0.207 4.133 4.340 0.001 0.000 0.212 146 L C 1.627 178.451 176.870 -0.077 0.000 1.073 146 L CA 1.873 56.722 54.840 0.014 0.000 0.753 146 L CB -0.350 41.538 42.059 -0.285 0.000 0.890 146 L HN 0.569 nan 8.230 nan 0.000 0.432 147 F N -0.436 119.579 119.950 0.109 0.000 2.325 147 F HA -0.063 4.464 4.527 0.001 0.000 0.299 147 F C 2.682 178.523 175.800 0.068 0.000 1.090 147 F CA 1.071 59.120 58.000 0.083 0.000 1.392 147 F CB -0.845 38.198 39.000 0.072 0.000 1.053 147 F HN 0.331 nan 8.300 nan 0.000 0.521 148 S N -0.439 115.387 115.700 0.211 0.000 2.458 148 S HA -0.059 4.411 4.470 0.001 0.000 0.223 148 S C 1.870 176.516 174.600 0.076 0.000 1.019 148 S CA 0.004 58.283 58.200 0.132 0.000 0.937 148 S CB -0.494 62.770 63.200 0.107 0.000 0.788 148 S HN 0.347 nan 8.310 nan 0.000 0.511 149 R N 0.545 121.079 120.500 0.056 0.000 2.343 149 R HA 0.329 4.669 4.340 0.001 0.000 0.202 149 R C 0.920 177.188 176.300 -0.053 0.000 1.023 149 R CA 0.324 56.405 56.100 -0.032 0.000 1.084 149 R CB -0.266 29.964 30.300 -0.116 0.000 0.956 149 R HN 0.515 nan 8.270 nan 0.000 0.478 150 I N -0.578 120.003 120.570 0.017 0.000 4.244 150 I HA -0.029 4.141 4.170 0.001 0.000 0.318 150 I C 0.191 176.333 176.117 0.041 0.000 1.282 150 I CA 0.011 61.326 61.300 0.025 0.000 1.276 150 I CB 0.585 38.626 38.000 0.069 0.000 1.183 150 I HN 0.089 nan 8.210 nan 0.000 0.431 151 Q N 2.925 122.761 119.800 0.060 0.000 3.004 151 Q HA 0.146 4.486 4.340 0.001 0.000 0.256 151 Q C -1.020 174.993 176.000 0.022 0.000 1.387 151 Q CA 0.417 56.249 55.803 0.048 0.000 0.962 151 Q CB -0.151 28.623 28.738 0.060 0.000 1.676 151 Q HN 0.303 nan 8.270 nan 0.000 0.568 160 E N 0.557 120.754 120.200 -0.004 0.000 2.478 160 E HA -0.065 4.285 4.350 0.001 0.000 0.198 160 E C 1.803 178.415 176.600 0.021 0.000 1.046 160 E CA 0.432 56.881 56.400 0.081 0.000 0.870 160 E CB 0.154 29.930 29.700 0.127 0.000 0.818 160 E HN 0.514 nan 8.360 nan 0.000 0.527 161 R N 0.618 121.093 120.500 -0.041 0.000 2.093 161 R HA -0.062 4.279 4.340 0.001 0.000 0.224 161 R C 1.392 177.617 176.300 -0.125 0.000 1.101 161 R CA 1.369 57.410 56.100 -0.098 0.000 0.979 161 R CB 0.236 30.491 30.300 -0.075 0.000 0.877 161 R HN 0.020 nan 8.270 nan 0.000 0.441 162 E N -0.729 119.424 120.200 -0.078 0.000 2.478 162 E HA 0.138 4.488 4.350 0.001 0.000 0.194 162 E C 1.304 177.867 176.600 -0.060 0.000 1.045 162 E CA 0.647 57.006 56.400 -0.069 0.000 0.868 162 E CB 0.489 30.165 29.700 -0.040 0.000 0.885 162 E HN 0.399 nan 8.360 nan 0.000 0.505 163 A N 0.249 123.047 122.820 -0.036 0.000 2.016 163 A HA -0.047 4.274 4.320 0.001 0.000 0.217 163 A C 2.185 179.698 177.584 -0.119 0.000 1.162 163 A CA 1.204 53.264 52.037 0.039 0.000 0.662 163 A CB -0.205 18.922 19.000 0.213 0.000 0.812 163 A HN 0.195 nan 8.150 nan 0.000 0.450 164 S N -0.751 114.673 115.700 -0.459 0.000 2.496 164 S HA -0.027 4.444 4.470 0.001 0.000 0.224 164 S C 1.574 175.881 174.600 -0.489 0.000 0.996 164 S CA 0.857 58.485 58.200 -0.953 0.000 0.927 164 S CB -0.196 62.188 63.200 -1.360 0.000 0.774 164 S HN 0.653 nan 8.310 nan 0.000 0.524 165 E N 0.172 120.201 120.200 -0.285 0.000 2.340 165 E HA 0.137 4.487 4.350 0.001 0.000 0.194 165 E C 1.608 178.134 176.600 -0.124 0.000 0.996 165 E CA 0.246 56.537 56.400 -0.182 0.000 0.869 165 E CB 0.110 29.735 29.700 -0.126 0.000 0.835 165 E HN 0.514 nan 8.360 nan 0.000 0.493 166 I N 0.862 121.371 120.570 -0.101 0.000 2.235 166 I HA -0.215 3.956 4.170 0.001 0.000 0.241 166 I C 2.458 178.535 176.117 -0.066 0.000 1.085 166 I CA 0.684 61.942 61.300 -0.070 0.000 1.378 166 I CB -0.093 37.883 38.000 -0.040 0.000 1.076 166 I HN 0.097 nan 8.210 nan 0.000 0.415 167 M N 0.714 120.302 119.600 -0.021 0.000 2.073 167 M HA -0.285 4.195 4.480 0.001 0.000 0.258 167 M C 2.328 178.661 176.300 0.055 0.000 1.070 167 M CA 1.845 57.200 55.300 0.091 0.000 1.103 167 M CB -1.182 31.561 32.600 0.239 0.000 1.321 167 M HN 0.152 nan 8.290 nan 0.000 0.405 168 K N -0.685 119.667 120.400 -0.080 0.000 2.103 168 K HA -0.144 4.176 4.320 0.001 0.000 0.207 168 K C 2.244 178.756 176.600 -0.146 0.000 1.048 168 K CA 1.767 57.991 56.287 -0.105 0.000 0.930 168 K CB -0.020 32.380 32.500 -0.166 0.000 0.716 168 K HN 0.146 nan 8.250 nan 0.000 0.444 169 S N 0.704 116.284 115.700 -0.201 0.000 2.344 169 S HA -0.116 4.354 4.470 0.001 0.000 0.217 169 S C 1.853 176.203 174.600 -0.417 0.000 1.033 169 S CA 1.639 59.601 58.200 -0.397 0.000 1.017 169 S CB -0.278 62.781 63.200 -0.235 0.000 0.941 169 S HN 0.334 nan 8.310 nan 0.000 0.430 170 I N 1.214 121.660 120.570 -0.207 0.000 2.151 170 I HA -0.173 3.997 4.170 0.001 0.000 0.243 170 I C 2.673 178.720 176.117 -0.117 0.000 1.080 170 I CA 1.250 62.460 61.300 -0.150 0.000 1.339 170 I CB -1.114 36.825 38.000 -0.103 0.000 1.039 170 I HN 0.416 nan 8.210 nan 0.000 0.409 171 G N 0.610 109.402 108.800 -0.013 0.000 2.505 171 G HA2 -0.262 3.698 3.960 0.001 0.000 0.220 171 G HA3 -0.262 3.698 3.960 0.001 0.000 0.220 171 G C 1.530 176.423 174.900 -0.012 0.000 1.145 171 G CA 0.797 45.939 45.100 0.071 0.000 0.761 171 G HN 0.443 nan 8.290 nan 0.000 0.571 172 E N 0.576 120.721 120.200 -0.091 0.000 2.153 172 E HA -0.102 4.249 4.350 0.001 0.000 0.194 172 E C 2.917 179.513 176.600 -0.007 0.000 0.988 172 E CA 0.807 57.163 56.400 -0.073 0.000 0.811 172 E CB -0.176 29.416 29.700 -0.179 0.000 0.746 172 E HN 0.459 nan 8.360 nan 0.000 0.466 173 A N 1.642 124.435 122.820 -0.045 0.000 1.855 173 A HA -0.141 4.179 4.320 0.001 0.000 0.215 173 A C 2.153 179.738 177.584 0.002 0.000 1.191 173 A CA 0.888 52.943 52.037 0.029 0.000 0.613 173 A CB -0.365 18.635 19.000 -0.000 0.000 0.829 173 A HN 0.092 nan 8.150 nan 0.000 0.442 174 I N 0.276 120.777 120.570 -0.115 0.000 2.286 174 I HA -0.255 3.916 4.170 0.001 0.000 0.248 174 I C 2.649 178.537 176.117 -0.382 0.000 1.115 174 I CA 1.967 63.097 61.300 -0.282 0.000 1.392 174 I CB -1.351 36.452 38.000 -0.328 0.000 1.065 174 I HN 0.642 nan 8.210 nan 0.000 0.418 175 Q N 0.347 120.055 119.800 -0.154 0.000 2.124 175 Q HA -0.265 4.075 4.340 0.001 0.000 0.202 175 Q C 2.410 178.429 176.000 0.032 0.000 0.977 175 Q CA 1.684 57.454 55.803 -0.055 0.000 0.850 175 Q CB -0.352 28.408 28.738 0.036 0.000 0.901 175 Q HN 0.507 nan 8.270 nan 0.000 0.429 176 Y N 0.502 120.794 120.300 -0.014 0.000 2.200 176 Y HA -0.147 4.403 4.550 0.001 0.000 0.290 176 Y C 1.782 177.722 175.900 0.067 0.000 1.137 176 Y CA 1.453 59.572 58.100 0.033 0.000 1.163 176 Y CB 0.000 38.484 38.460 0.039 0.000 0.988 176 Y HN 0.108 nan 8.280 nan 0.000 0.518 177 L N -0.826 120.518 121.223 0.203 0.000 2.042 177 L HA -0.316 4.025 4.340 0.001 0.000 0.210 177 L C 2.227 179.241 176.870 0.241 0.000 1.076 177 L CA 1.897 56.884 54.840 0.244 0.000 0.749 177 L CB -0.661 41.570 42.059 0.286 0.000 0.893 177 L HN 0.425 nan 8.230 nan 0.000 0.432 178 H N -1.540 117.544 119.070 0.023 0.000 2.436 178 H HA -0.071 4.486 4.556 0.001 0.000 0.294 178 H C 2.515 177.814 175.328 -0.047 0.000 1.048 178 H CA 0.898 56.947 56.048 0.003 0.000 1.353 178 H CB 0.230 30.004 29.762 0.019 0.000 1.414 178 H HN 0.410 nan 8.280 nan 0.000 0.536 179 S N 1.625 117.334 115.700 0.015 0.000 2.423 179 S HA -0.115 4.356 4.470 0.001 0.000 0.231 179 S C 1.623 176.135 174.600 -0.146 0.000 1.014 179 S CA 0.970 59.117 58.200 -0.088 0.000 0.965 179 S CB -0.621 62.481 63.200 -0.163 0.000 0.785 179 S HN 0.545 nan 8.310 nan 0.000 0.495 180 I N -1.618 118.832 120.570 -0.200 0.000 3.637 180 I HA 0.488 4.659 4.170 0.001 0.000 0.342 180 I C -0.497 175.599 176.117 -0.036 0.000 1.545 180 I CA -0.823 60.389 61.300 -0.147 0.000 1.126 180 I CB -1.290 36.579 38.000 -0.218 0.000 1.375 180 I HN -0.041 nan 8.210 nan 0.000 0.467 181 N N 1.868 120.565 118.700 -0.005 0.000 2.688 181 N HA -0.161 4.580 4.740 0.001 0.000 0.258 181 N C -0.944 174.595 175.510 0.049 0.000 1.016 181 N CA 0.709 53.768 53.050 0.015 0.000 0.747 181 N CB -0.832 37.657 38.487 0.004 0.000 0.895 181 N HN 0.607 nan 8.380 nan 0.000 0.543 182 I N -0.066 120.563 120.570 0.099 0.000 2.582 182 I HA 0.621 4.791 4.170 0.001 0.000 0.292 182 I C -0.289 175.940 176.117 0.187 0.000 1.066 182 I CA -0.876 60.513 61.300 0.150 0.000 1.053 182 I CB 1.998 40.130 38.000 0.219 0.000 1.241 182 I HN 0.155 nan 8.210 nan 0.000 0.421 183 A N 4.257 127.155 122.820 0.131 0.000 2.287 183 A HA 0.336 4.657 4.320 0.001 0.000 0.317 183 A C 0.524 178.200 177.584 0.153 0.000 1.220 183 A CA -0.421 51.697 52.037 0.134 0.000 0.835 183 A CB 0.398 19.414 19.000 0.027 0.000 1.180 183 A HN 0.924 nan 8.150 nan 0.000 0.500 184 H N 2.489 121.607 119.070 0.080 0.000 2.357 184 H HA -0.098 4.458 4.556 0.001 0.000 0.301 184 H C 0.905 176.228 175.328 -0.009 0.000 1.082 184 H CA 2.131 58.145 56.048 -0.057 0.000 1.342 184 H CB 0.123 29.778 29.762 -0.178 0.000 1.389 184 H HN 0.941 nan 8.280 nan 0.000 0.511 185 R N -0.649 119.948 120.500 0.161 0.000 3.977 185 R HA -0.211 4.130 4.340 0.001 0.000 0.428 185 R C -0.258 176.052 176.300 0.018 0.000 1.079 185 R CA 1.354 57.497 56.100 0.071 0.000 1.269 185 R CB -1.454 28.873 30.300 0.045 0.000 1.856 185 R HN 0.374 nan 8.270 nan 0.000 0.551 186 D N -0.168 120.358 120.400 0.209 0.000 2.837 186 D HA 0.146 4.787 4.640 0.001 0.000 0.340 186 D C -0.662 175.777 176.300 0.232 0.000 1.451 186 D CA -0.182 53.883 54.000 0.108 0.000 0.798 186 D CB 0.780 41.617 40.800 0.061 0.000 1.169 186 D HN -0.004 nan 8.370 nan 0.000 0.449 187 V N 2.544 122.532 119.914 0.124 0.000 2.357 187 V HA 0.031 4.151 4.120 0.001 0.000 0.239 187 V C 0.505 176.602 176.094 0.006 0.000 1.168 187 V CA 0.576 62.832 62.300 -0.072 0.000 1.262 187 V CB -0.725 31.046 31.823 -0.085 0.000 1.314 187 V HN 0.098 nan 8.190 nan 0.000 0.486 188 K N 5.072 125.488 120.400 0.026 0.000 2.259 188 K HA 0.407 4.728 4.320 0.001 0.000 0.252 188 K C -1.858 174.797 176.600 0.092 0.000 0.936 188 K CA -1.942 54.383 56.287 0.064 0.000 0.810 188 K CB 1.987 34.522 32.500 0.059 0.000 1.143 188 K HN -0.001 nan 8.250 nan 0.000 0.427 189 P HA -0.267 nan 4.420 nan 0.000 0.219 189 P C 0.707 178.116 177.300 0.183 0.000 1.158 189 P CA 1.528 64.798 63.100 0.283 0.000 0.895 189 P CB 0.309 32.314 31.700 0.508 0.000 0.792 190 E N -0.309 119.981 120.200 0.149 0.000 2.132 190 E HA -0.246 4.105 4.350 0.001 0.000 0.218 190 E C 0.858 177.514 176.600 0.094 0.000 1.058 190 E CA 2.184 58.654 56.400 0.116 0.000 0.882 190 E CB -1.162 28.599 29.700 0.101 0.000 0.774 190 E HN 0.569 nan 8.360 nan 0.000 0.467 191 N N -0.201 118.545 118.700 0.077 0.000 2.455 191 N HA 0.196 4.936 4.740 0.001 0.000 0.258 191 N C -0.810 174.698 175.510 -0.003 0.000 1.158 191 N CA -0.054 53.029 53.050 0.056 0.000 0.893 191 N CB 0.256 38.796 38.487 0.089 0.000 1.173 191 N HN 0.009 nan 8.380 nan 0.000 0.503 192 L N 1.007 122.225 121.223 -0.009 0.000 2.296 192 L HA 0.538 4.878 4.340 0.001 0.000 0.286 192 L C -0.566 176.264 176.870 -0.066 0.000 1.023 192 L CA -0.784 54.013 54.840 -0.072 0.000 0.812 192 L CB 1.280 43.270 42.059 -0.115 0.000 1.223 192 L HN 0.109 nan 8.230 nan 0.000 0.421 193 L N 2.559 123.722 121.223 -0.099 0.000 2.371 193 L HA 0.534 4.875 4.340 0.001 0.000 0.262 193 L C -1.265 175.518 176.870 -0.144 0.000 1.006 193 L CA -0.844 53.966 54.840 -0.049 0.000 0.818 193 L CB 2.245 44.312 42.059 0.015 0.000 1.354 193 L HN 0.313 nan 8.230 nan 0.000 0.415 194 Y N -0.258 120.040 120.300 -0.004 0.000 2.387 194 Y HA 0.214 4.764 4.550 0.001 0.000 0.336 194 Y C 1.461 177.356 175.900 -0.007 0.000 1.067 194 Y CA -0.156 57.938 58.100 -0.010 0.000 1.114 194 Y CB 2.148 40.598 38.460 -0.018 0.000 1.208 194 Y HN 0.770 nan 8.280 nan 0.000 0.458 195 T N -1.487 113.160 114.554 0.155 0.000 2.588 195 T HA -0.037 4.313 4.350 0.001 0.000 0.261 195 T C 0.681 175.419 174.700 0.063 0.000 1.069 195 T CA 1.317 63.462 62.100 0.074 0.000 1.172 195 T CB -0.508 68.385 68.868 0.041 0.000 0.863 195 T HN 0.531 nan 8.240 nan 0.000 0.408 196 S N -0.079 115.660 115.700 0.066 0.000 2.806 196 S HA 0.669 5.139 4.470 0.001 0.000 0.315 196 S C 0.329 174.936 174.600 0.011 0.000 1.127 196 S CA -1.111 57.106 58.200 0.029 0.000 0.918 196 S CB 2.056 65.261 63.200 0.009 0.000 1.240 196 S HN 0.125 nan 8.310 nan 0.000 0.552 197 K N 0.037 120.428 120.400 -0.014 0.000 2.167 197 K HA 0.256 4.577 4.320 0.001 0.000 0.203 197 K C 0.590 177.156 176.600 -0.056 0.000 1.052 197 K CA 0.273 56.533 56.287 -0.045 0.000 0.956 197 K CB -0.324 32.157 32.500 -0.032 0.000 0.735 197 K HN 0.408 nan 8.250 nan 0.000 0.451 198 R N 1.326 121.807 120.500 -0.032 0.000 2.547 198 R HA -0.105 4.235 4.340 0.001 0.000 0.269 198 R C -1.650 174.626 176.300 -0.041 0.000 0.968 198 R CA -0.271 55.812 56.100 -0.029 0.000 1.101 198 R CB 0.022 30.314 30.300 -0.013 0.000 0.898 198 R HN 0.083 nan 8.270 nan 0.000 0.416 199 P HA -0.165 nan 4.420 nan 0.000 0.215 199 P C -0.058 177.226 177.300 -0.027 0.000 1.157 199 P CA 1.431 64.501 63.100 -0.049 0.000 0.868 199 P CB 0.064 31.741 31.700 -0.038 0.000 0.788 200 N N 0.547 119.242 118.700 -0.008 0.000 2.453 200 N HA -0.025 4.715 4.740 0.001 0.000 0.183 200 N C 0.904 176.439 175.510 0.042 0.000 1.041 200 N CA 0.561 53.617 53.050 0.011 0.000 0.900 200 N CB -1.051 37.438 38.487 0.003 0.000 0.961 200 N HN 0.153 nan 8.380 nan 0.000 0.443 201 A N 1.464 124.313 122.820 0.048 0.000 2.583 201 A HA -0.013 4.307 4.320 0.001 0.000 0.249 201 A C 0.692 178.397 177.584 0.201 0.000 1.035 201 A CA 0.102 52.197 52.037 0.096 0.000 0.777 201 A CB -0.645 18.407 19.000 0.086 0.000 0.942 201 A HN 0.244 nan 8.150 nan 0.000 0.516 202 I N 1.500 122.134 120.570 0.106 0.000 2.882 202 I HA 0.140 4.311 4.170 0.001 0.000 0.286 202 I C 0.353 176.451 176.117 -0.030 0.000 1.139 202 I CA -0.111 61.218 61.300 0.048 0.000 1.379 202 I CB 0.979 38.949 38.000 -0.049 0.000 1.410 202 I HN 0.717 nan 8.210 nan 0.000 0.594 203 L N 6.355 127.498 121.223 -0.133 0.000 2.309 203 L HA 0.511 4.851 4.340 0.001 0.000 0.282 203 L C -0.973 175.840 176.870 -0.095 0.000 1.036 203 L CA 0.021 54.652 54.840 -0.349 0.000 0.806 203 L CB 0.865 42.601 42.059 -0.538 0.000 1.220 203 L HN 0.469 nan 8.230 nan 0.000 0.429 204 K N 4.025 124.353 120.400 -0.120 0.000 2.508 204 K HA 0.558 4.879 4.320 0.001 0.000 0.260 204 K C -1.810 174.768 176.600 -0.037 0.000 0.949 204 K CA -0.900 55.371 56.287 -0.027 0.000 0.834 204 K CB 2.291 34.785 32.500 -0.011 0.000 1.365 204 K HN 0.513 nan 8.250 nan 0.000 0.437 205 L N 0.723 121.941 121.223 -0.009 0.000 2.322 205 L HA 0.590 4.930 4.340 0.001 0.000 0.279 205 L C -0.404 176.482 176.870 0.026 0.000 1.036 205 L CA 0.540 55.344 54.840 -0.061 0.000 0.807 205 L CB 1.812 43.775 42.059 -0.159 0.000 1.226 205 L HN 0.704 nan 8.230 nan 0.000 0.433 206 T N 2.299 116.868 114.554 0.026 0.000 2.804 206 T HA 0.405 4.755 4.350 0.001 0.000 0.290 206 T C -1.567 173.237 174.700 0.174 0.000 1.099 206 T CA -0.170 62.015 62.100 0.143 0.000 1.011 206 T CB 0.752 69.716 68.868 0.159 0.000 1.291 206 T HN 0.950 nan 8.240 nan 0.000 0.523 207 D N 0.739 121.280 120.400 0.236 0.000 4.621 207 D HA -0.158 4.482 4.640 0.001 0.000 0.241 207 D C -0.720 175.607 176.300 0.045 0.000 1.065 207 D CA 0.326 54.452 54.000 0.210 0.000 1.247 207 D CB -0.873 40.038 40.800 0.186 0.000 0.793 207 D HN 0.450 nan 8.370 nan 0.000 0.391 208 F N 1.720 121.634 119.950 -0.060 0.000 2.645 208 F HA 0.313 4.840 4.527 0.000 0.000 0.300 208 F C 2.357 178.083 175.800 -0.123 0.000 1.115 208 F CA 0.252 58.159 58.000 -0.154 0.000 1.355 208 F CB 0.434 39.371 39.000 -0.104 0.000 1.026 208 F HN 0.433 nan 8.300 nan 0.000 0.536 209 G N -0.091 108.701 108.800 -0.014 0.000 2.562 209 G HA2 -0.302 3.658 3.960 0.001 0.000 0.223 209 G HA3 -0.302 3.658 3.960 0.001 0.000 0.223 209 G C 1.142 175.734 174.900 -0.513 0.000 1.102 209 G CA 1.079 46.016 45.100 -0.271 0.000 0.742 209 G HN 0.393 nan 8.290 nan 0.000 0.587 210 F N 0.562 120.448 119.950 -0.106 0.000 2.688 210 F HA 0.600 5.127 4.527 0.000 0.000 0.310 210 F C 1.370 177.104 175.800 -0.109 0.000 1.098 210 F CA -0.804 57.135 58.000 -0.102 0.000 1.228 210 F CB 0.383 39.314 39.000 -0.114 0.000 1.042 210 F HN 0.191 nan 8.300 nan 0.000 0.557 211 A N 1.044 123.877 122.820 0.022 0.000 2.351 211 A HA 0.540 4.860 4.320 0.001 0.000 0.257 211 A C 0.103 177.744 177.584 0.094 0.000 1.087 211 A CA -0.100 51.966 52.037 0.048 0.000 0.798 211 A CB 0.466 19.554 19.000 0.146 0.000 1.033 211 A HN 0.275 nan 8.150 nan 0.000 0.488 212 K N 0.506 120.962 120.400 0.093 0.000 2.422 212 K HA 0.318 4.639 4.320 0.001 0.000 0.251 212 K C -0.402 176.244 176.600 0.076 0.000 0.933 212 K CA -0.561 55.772 56.287 0.076 0.000 0.798 212 K CB 1.849 34.383 32.500 0.056 0.000 1.238 212 K HN 0.923 nan 8.250 nan 0.000 0.428 213 E N 0.959 121.198 120.200 0.065 0.000 2.405 213 E HA 0.280 4.630 4.350 0.001 0.000 0.253 213 E C -0.393 176.225 176.600 0.030 0.000 1.257 213 E CA -0.504 55.928 56.400 0.053 0.000 0.960 213 E CB 0.648 30.380 29.700 0.052 0.000 1.077 213 E HN 0.386 nan 8.360 nan 0.000 0.512 231 A N 0.274 123.098 122.820 0.006 0.000 2.430 231 A HA 0.861 5.182 4.320 0.001 0.000 0.300 231 A C -2.455 175.134 177.584 0.008 0.000 1.124 231 A CA -1.225 50.817 52.037 0.008 0.000 0.766 231 A CB 1.262 20.268 19.000 0.010 0.000 1.328 231 A HN 0.297 nan 8.150 nan 0.000 0.424 232 P HA -0.193 nan 4.420 nan 0.000 0.218 232 P C 0.559 177.865 177.300 0.010 0.000 1.146 232 P CA 1.919 65.026 63.100 0.011 0.000 0.820 232 P CB 0.241 31.951 31.700 0.017 0.000 0.778 233 E N -1.387 118.820 120.200 0.011 0.000 2.190 233 E HA -0.027 4.323 4.350 0.001 0.000 0.191 233 E C 1.785 178.387 176.600 0.003 0.000 0.978 233 E CA 0.406 56.811 56.400 0.008 0.000 0.839 233 E CB -1.148 28.558 29.700 0.011 0.000 0.787 233 E HN 0.017 nan 8.360 nan 0.000 0.473 234 V N 1.304 121.220 119.914 0.004 0.000 2.809 234 V HA -0.068 4.052 4.120 0.001 0.000 0.256 234 V C 0.740 176.834 176.094 0.001 0.000 1.080 234 V CA 0.851 63.152 62.300 0.002 0.000 1.102 234 V CB -0.885 30.939 31.823 0.003 0.000 0.705 234 V HN 0.268 nan 8.190 nan 0.000 0.475 235 L N -0.193 121.031 121.223 0.001 0.000 2.276 235 L HA 0.903 5.243 4.340 0.001 0.000 0.286 235 L C 0.202 177.071 176.870 -0.001 0.000 1.024 235 L CA -0.150 54.690 54.840 -0.000 0.000 0.826 235 L CB 0.433 42.491 42.059 -0.001 0.000 1.211 235 L HN 0.114 nan 8.230 nan 0.000 0.422 236 G N 3.541 112.339 108.800 -0.002 0.000 2.750 236 G HA2 -0.141 3.819 3.960 0.001 0.000 0.686 236 G HA3 -0.141 3.819 3.960 0.001 0.000 0.686 236 G C -1.665 173.232 174.900 -0.006 0.000 1.395 236 G CA -0.348 44.749 45.100 -0.004 0.000 0.918 236 G HN 0.633 nan 8.290 nan 0.000 0.594 237 P HA -0.082 nan 4.420 nan 0.000 0.202 237 P C 0.459 177.750 177.300 -0.016 0.000 1.121 237 P CA 1.595 64.685 63.100 -0.016 0.000 0.939 237 P CB -0.018 31.671 31.700 -0.019 0.000 0.761 238 E N -0.932 119.258 120.200 -0.016 0.000 6.890 238 E HA -0.094 4.256 4.350 0.001 0.000 0.195 238 E C 0.122 176.712 176.600 -0.018 0.000 1.108 238 E CA 0.316 56.709 56.400 -0.011 0.000 1.547 238 E CB -0.479 29.221 29.700 -0.000 0.000 0.935 238 E HN 0.208 nan 8.360 nan 0.000 0.290 239 K N 0.939 121.324 120.400 -0.026 0.000 2.952 239 K HA 0.240 4.560 4.320 0.001 0.000 0.323 239 K C 1.439 178.081 176.600 0.071 0.000 1.003 239 K CA -0.116 56.138 56.287 -0.055 0.000 1.156 239 K CB 0.003 32.463 32.500 -0.067 0.000 1.339 239 K HN 0.479 nan 8.250 nan 0.000 0.516 240 Y N 0.531 120.811 120.300 -0.033 0.000 2.389 240 Y HA -0.138 4.413 4.550 0.001 0.000 0.292 240 Y C 1.988 177.862 175.900 -0.045 0.000 1.117 240 Y CA 0.255 58.334 58.100 -0.035 0.000 1.195 240 Y CB 0.184 38.624 38.460 -0.035 0.000 1.076 240 Y HN 0.579 nan 8.280 nan 0.000 0.548 241 D N 1.041 121.512 120.400 0.120 0.000 2.271 241 D HA -0.263 4.377 4.640 0.001 0.000 0.207 241 D C 1.397 177.698 176.300 0.003 0.000 0.983 241 D CA 1.078 55.108 54.000 0.049 0.000 0.878 241 D CB -0.608 40.211 40.800 0.032 0.000 0.920 241 D HN 0.180 nan 8.370 nan 0.000 0.479 242 K N -0.015 120.355 120.400 -0.050 0.000 2.585 242 K HA 0.017 4.338 4.320 0.001 0.000 0.194 242 K C 1.055 177.606 176.600 -0.082 0.000 1.037 242 K CA 0.468 56.638 56.287 -0.194 0.000 0.964 242 K CB 0.077 32.376 32.500 -0.335 0.000 0.787 242 K HN 0.026 nan 8.250 nan 0.000 0.488 243 S N -0.983 114.714 115.700 -0.006 0.000 2.499 243 S HA -0.039 4.431 4.470 0.001 0.000 0.225 243 S C 1.722 176.358 174.600 0.060 0.000 1.050 243 S CA 0.365 58.574 58.200 0.015 0.000 0.928 243 S CB 0.166 63.339 63.200 -0.045 0.000 0.803 243 S HN 0.671 nan 8.310 nan 0.000 0.506 244 C N 1.458 120.787 119.300 0.049 0.000 2.500 244 C HA 0.134 4.595 4.460 0.001 0.000 0.273 244 C C 1.805 176.876 174.990 0.134 0.000 1.428 244 C CA -0.295 58.770 59.018 0.080 0.000 1.766 244 C CB -1.135 26.592 27.740 -0.023 0.000 1.817 244 C HN 0.282 nan 8.230 nan 0.000 0.543 245 D N 1.090 121.561 120.400 0.119 0.000 2.117 245 D HA -0.064 4.577 4.640 0.001 0.000 0.198 245 D C 2.042 178.375 176.300 0.055 0.000 0.982 245 D CA 1.274 55.342 54.000 0.113 0.000 0.828 245 D CB -0.315 40.613 40.800 0.213 0.000 0.967 245 D HN 0.380 nan 8.370 nan 0.000 0.464 246 M N -0.042 119.599 119.600 0.068 0.000 2.099 246 M HA -0.079 4.401 4.480 0.001 0.000 0.262 246 M C 1.846 178.146 176.300 -0.001 0.000 1.067 246 M CA 1.060 56.345 55.300 -0.025 0.000 1.124 246 M CB -0.574 32.031 32.600 0.007 0.000 1.353 246 M HN 0.240 nan 8.290 nan 0.000 0.410 247 W N 0.377 121.631 121.300 -0.077 0.000 2.298 247 W HA -0.271 4.390 4.660 0.001 0.000 0.328 247 W C 1.967 178.448 176.519 -0.064 0.000 1.259 247 W CA 2.266 59.568 57.345 -0.071 0.000 1.251 247 W CB -1.170 28.243 29.460 -0.078 0.000 1.161 247 W HN 0.200 nan 8.180 nan 0.000 0.466 248 S N 1.470 117.324 115.700 0.257 0.000 2.383 248 S HA -0.234 4.237 4.470 0.001 0.000 0.229 248 S C 1.733 176.306 174.600 -0.045 0.000 1.030 248 S CA 1.514 59.802 58.200 0.146 0.000 1.002 248 S CB -0.850 62.453 63.200 0.172 0.000 0.829 248 S HN 0.244 nan 8.310 nan 0.000 0.467 249 L N 1.914 123.083 121.223 -0.090 0.000 2.079 249 L HA -0.054 4.286 4.340 0.001 0.000 0.210 249 L C 2.288 179.075 176.870 -0.140 0.000 1.081 249 L CA 1.785 56.534 54.840 -0.151 0.000 0.752 249 L CB -1.215 40.663 42.059 -0.302 0.000 0.896 249 L HN 0.345 nan 8.230 nan 0.000 0.433 250 G N -1.750 106.920 108.800 -0.217 0.000 2.404 250 G HA2 -0.170 3.790 3.960 0.001 0.000 0.215 250 G HA3 -0.170 3.790 3.960 0.001 0.000 0.215 250 G C 1.570 176.352 174.900 -0.197 0.000 1.174 250 G CA 0.833 45.802 45.100 -0.218 0.000 0.780 250 G HN 0.278 nan 8.290 nan 0.000 0.537 251 V N 1.302 121.022 119.914 -0.324 0.000 2.380 251 V HA -0.222 3.898 4.120 0.001 0.000 0.251 251 V C 2.773 178.873 176.094 0.011 0.000 1.063 251 V CA 1.718 63.899 62.300 -0.199 0.000 1.055 251 V CB -0.394 31.345 31.823 -0.140 0.000 0.657 251 V HN 0.410 nan 8.190 nan 0.000 0.455 252 I N -1.171 119.438 120.570 0.064 0.000 2.233 252 I HA -0.277 3.893 4.170 0.001 0.000 0.243 252 I C 2.515 178.778 176.117 0.242 0.000 1.093 252 I CA 1.762 63.191 61.300 0.215 0.000 1.380 252 I CB -0.375 37.740 38.000 0.191 0.000 1.067 252 I HN 0.274 nan 8.210 nan 0.000 0.413 253 M N 0.008 119.706 119.600 0.163 0.000 2.089 253 M HA -0.337 4.143 4.480 0.001 0.000 0.257 253 M C 2.509 178.937 176.300 0.214 0.000 1.071 253 M CA 2.248 57.658 55.300 0.184 0.000 1.096 253 M CB -0.362 32.318 32.600 0.135 0.000 1.330 253 M HN 0.232 nan 8.290 nan 0.000 0.403 254 Y N 0.919 121.279 120.300 0.100 0.000 2.049 254 Y HA -0.250 4.301 4.550 0.001 0.000 0.277 254 Y C 1.975 177.955 175.900 0.133 0.000 1.143 254 Y CA 2.303 60.520 58.100 0.195 0.000 1.115 254 Y CB -0.597 37.848 38.460 -0.025 0.000 0.975 254 Y HN 0.229 nan 8.280 nan 0.000 0.487 255 I N -0.339 120.469 120.570 0.397 0.000 2.315 255 I HA -0.298 3.872 4.170 0.001 0.000 0.251 255 I C 2.188 178.446 176.117 0.234 0.000 1.125 255 I CA 1.352 62.769 61.300 0.194 0.000 1.392 255 I CB -0.419 37.531 38.000 -0.084 0.000 1.065 255 I HN 0.285 nan 8.210 nan 0.000 0.424 256 L N -0.314 121.115 121.223 0.344 0.000 2.418 256 L HA -0.043 4.298 4.340 0.001 0.000 0.218 256 L C 1.841 178.758 176.870 0.079 0.000 1.125 256 L CA 1.118 56.144 54.840 0.310 0.000 0.835 256 L CB 0.056 42.264 42.059 0.249 0.000 0.953 256 L HN 0.129 nan 8.230 nan 0.000 0.454 257 L N -1.642 119.541 121.223 -0.066 0.000 2.513 257 L HA 0.064 4.404 4.340 0.001 0.000 0.222 257 L C 1.887 178.348 176.870 -0.681 0.000 1.096 257 L CA 1.099 55.740 54.840 -0.331 0.000 0.857 257 L CB -0.134 41.706 42.059 -0.364 0.000 1.026 257 L HN 0.573 nan 8.230 nan 0.000 0.469 258 C N -4.500 114.445 119.300 -0.592 0.000 2.646 258 C HA 0.785 5.245 4.460 0.001 0.000 0.428 258 C C 1.589 176.500 174.990 -0.132 0.000 1.492 258 C CA 0.396 59.069 59.018 -0.574 0.000 2.538 258 C CB 0.974 28.177 27.740 -0.895 0.000 2.609 258 C HN 0.428 nan 8.230 nan 0.000 0.594 259 G N 0.072 108.840 108.800 -0.054 0.000 2.559 259 G HA2 0.112 4.072 3.960 0.001 0.000 0.202 259 G HA3 0.112 4.072 3.960 0.001 0.000 0.202 259 G C -0.301 174.734 174.900 0.226 0.000 0.992 259 G CA 0.292 45.471 45.100 0.132 0.000 0.764 259 G HN 1.245 nan 8.290 nan 0.000 0.525 260 Y N -0.879 119.513 120.300 0.153 0.000 2.638 260 Y HA 0.884 5.434 4.550 0.001 0.000 0.339 260 Y C -2.691 173.295 175.900 0.143 0.000 1.084 260 Y CA -3.013 55.158 58.100 0.118 0.000 1.068 260 Y CB 0.914 39.448 38.460 0.123 0.000 1.294 260 Y HN 0.013 nan 8.280 nan 0.000 0.480 261 P HA 0.156 nan 4.420 nan 0.000 0.274 261 P C -2.338 174.741 177.300 -0.368 0.000 1.237 261 P CA -1.596 61.448 63.100 -0.094 0.000 0.793 261 P CB 1.263 32.955 31.700 -0.013 0.000 0.977 262 P HA 0.189 nan 4.420 nan 0.000 0.255 262 P C -0.397 176.177 177.300 -1.209 0.000 1.248 262 P CA 0.606 62.852 63.100 -1.425 0.000 0.807 262 P CB 0.196 30.699 31.700 -1.994 0.000 1.150 272 S N -0.613 115.094 115.700 0.012 0.000 3.102 272 S HA 0.252 4.722 4.470 0.001 0.000 0.265 272 S C -1.564 173.036 174.600 -0.001 0.000 1.072 272 S CA 1.192 59.396 58.200 0.007 0.000 0.946 272 S CB 0.443 63.646 63.200 0.005 0.000 0.901 272 S HN 0.654 nan 8.310 nan 0.000 0.437 273 P HA 0.354 nan 4.420 nan 0.000 0.257 273 P C 0.765 178.061 177.300 -0.007 0.000 1.325 273 P CA 0.424 63.519 63.100 -0.010 0.000 0.850 273 P CB -0.105 31.588 31.700 -0.010 0.000 1.324 274 G N -0.504 108.298 108.800 0.003 0.000 2.748 274 G HA2 -0.006 3.954 3.960 0.001 0.000 0.204 274 G HA3 -0.006 3.954 3.960 0.001 0.000 0.204 274 G C 1.241 176.158 174.900 0.028 0.000 1.095 274 G CA 0.149 45.256 45.100 0.012 0.000 0.775 274 G HN 0.045 nan 8.290 nan 0.000 0.531 275 M N 0.957 120.576 119.600 0.033 0.000 2.117 275 M HA 0.128 4.609 4.480 0.001 0.000 0.262 275 M C 2.320 178.624 176.300 0.006 0.000 1.065 275 M CA 1.426 56.759 55.300 0.055 0.000 1.114 275 M CB -0.204 32.427 32.600 0.053 0.000 1.361 275 M HN 0.177 nan 8.290 nan 0.000 0.408 276 K N -0.844 119.541 120.400 -0.024 0.000 2.032 276 K HA -0.239 4.081 4.320 0.001 0.000 0.218 276 K C 1.588 178.146 176.600 -0.069 0.000 1.054 276 K CA 2.432 58.682 56.287 -0.062 0.000 0.941 276 K CB -0.411 32.060 32.500 -0.048 0.000 0.720 276 K HN 0.552 nan 8.250 nan 0.000 0.449 277 T N -0.640 113.895 114.554 -0.032 0.000 2.951 277 T HA 0.000 4.351 4.350 0.001 0.000 0.268 277 T C 1.838 176.540 174.700 0.002 0.000 1.073 277 T CA 0.534 62.620 62.100 -0.023 0.000 1.134 277 T CB -0.125 68.737 68.868 -0.010 0.000 0.884 277 T HN 0.247 nan 8.240 nan 0.000 0.479 278 R N 0.757 121.285 120.500 0.046 0.000 2.066 278 R HA 0.100 4.440 4.340 0.001 0.000 0.232 278 R C 2.462 178.845 176.300 0.138 0.000 1.131 278 R CA 1.264 57.455 56.100 0.152 0.000 0.955 278 R CB -0.662 29.791 30.300 0.255 0.000 0.851 278 R HN 0.401 nan 8.270 nan 0.000 0.432 279 I N 0.519 120.995 120.570 -0.156 0.000 2.091 279 I HA -0.352 3.818 4.170 0.001 0.000 0.239 279 I C 2.785 178.729 176.117 -0.287 0.000 1.061 279 I CA 1.490 62.410 61.300 -0.633 0.000 1.317 279 I CB -0.388 37.207 38.000 -0.675 0.000 1.031 279 I HN 0.147 nan 8.210 nan 0.000 0.401 280 R N 0.229 120.608 120.500 -0.202 0.000 2.139 280 R HA -0.197 4.143 4.340 0.001 0.000 0.243 280 R C 2.234 178.495 176.300 -0.065 0.000 1.145 280 R CA 1.511 57.521 56.100 -0.150 0.000 0.976 280 R CB 0.027 30.259 30.300 -0.114 0.000 0.866 280 R HN 0.354 nan 8.270 nan 0.000 0.449 281 M N -2.416 117.182 119.600 -0.003 0.000 2.299 281 M HA 0.143 4.623 4.480 0.001 0.000 0.264 281 M C 1.306 177.670 176.300 0.107 0.000 1.095 281 M CA 1.448 56.773 55.300 0.043 0.000 1.165 281 M CB 0.249 32.878 32.600 0.047 0.000 1.349 281 M HN 0.397 nan 8.290 nan 0.000 0.446 282 G N 1.380 110.310 108.800 0.215 0.000 2.157 282 G HA2 -0.162 3.798 3.960 0.001 0.000 0.118 282 G HA3 -0.162 3.798 3.960 0.001 0.000 0.118 282 G C -0.140 174.952 174.900 0.320 0.000 1.032 282 G CA -0.340 44.973 45.100 0.355 0.000 0.697 282 G HN 0.448 nan 8.290 nan 0.000 0.495 283 Q N 0.222 120.223 119.800 0.334 0.000 2.421 283 Q HA 0.648 4.988 4.340 0.001 0.000 0.242 283 Q C -0.175 175.914 176.000 0.147 0.000 1.024 283 Q CA -0.941 54.939 55.803 0.129 0.000 0.891 283 Q CB 0.326 29.123 28.738 0.099 0.000 1.222 283 Q HN 0.746 nan 8.270 nan 0.000 0.483 284 Y N 0.668 120.844 120.300 -0.206 0.000 2.705 284 Y HA 0.632 5.182 4.550 0.001 0.000 0.332 284 Y C -1.123 174.516 175.900 -0.434 0.000 1.221 284 Y CA -1.252 56.574 58.100 -0.456 0.000 1.059 284 Y CB 0.972 38.902 38.460 -0.883 0.000 1.298 284 Y HN 0.497 nan 8.280 nan 0.000 0.459 285 E N 0.122 120.074 120.200 -0.413 0.000 2.433 285 E HA 0.558 4.908 4.350 0.001 0.000 0.264 285 E C -1.958 174.260 176.600 -0.636 0.000 0.960 285 E CA -1.149 54.931 56.400 -0.534 0.000 0.866 285 E CB 2.196 31.751 29.700 -0.242 0.000 1.615 285 E HN 0.518 nan 8.360 nan 0.000 0.442 286 F N 0.685 120.470 119.950 -0.275 0.000 2.449 286 F HA 0.364 4.892 4.527 0.001 0.000 0.329 286 F C -2.275 173.472 175.800 -0.088 0.000 1.245 286 F CA -2.027 55.616 58.000 -0.595 0.000 1.193 286 F CB 1.237 39.849 39.000 -0.647 0.000 1.425 286 F HN 0.067 nan 8.300 nan 0.000 0.544 287 P HA -0.008 nan 4.420 nan 0.000 0.268 287 P C -0.570 176.983 177.300 0.421 0.000 1.208 287 P CA 0.088 63.395 63.100 0.345 0.000 0.777 287 P CB 0.619 32.534 31.700 0.358 0.000 0.875 288 N N 2.466 121.303 118.700 0.227 0.000 2.456 288 N HA 0.250 4.990 4.740 0.001 0.000 0.296 288 N C -1.700 173.846 175.510 0.060 0.000 1.102 288 N CA -1.475 51.663 53.050 0.147 0.000 0.924 288 N CB 0.778 39.326 38.487 0.102 0.000 1.186 288 N HN 0.321 nan 8.380 nan 0.000 0.492 289 P HA 0.133 nan 4.420 nan 0.000 0.249 289 P C 0.137 177.303 177.300 -0.223 0.000 1.229 289 P CA 0.556 63.588 63.100 -0.112 0.000 0.788 289 P CB 0.623 32.205 31.700 -0.197 0.000 1.072 290 E N -0.299 119.835 120.200 -0.109 0.000 2.046 290 E HA -0.110 4.240 4.350 0.001 0.000 0.190 290 E C 0.884 177.425 176.600 -0.098 0.000 0.982 290 E CA 1.300 57.625 56.400 -0.125 0.000 0.800 290 E CB -0.713 29.014 29.700 0.046 0.000 0.756 290 E HN 0.349 nan 8.360 nan 0.000 0.449 291 W N 0.695 122.040 121.300 0.074 0.000 3.316 291 W HA 0.325 4.985 4.660 0.001 0.000 0.327 291 W C 1.802 178.323 176.519 0.003 0.000 1.232 291 W CA -0.217 57.136 57.345 0.013 0.000 1.805 291 W CB 0.009 29.475 29.460 0.011 0.000 1.090 291 W HN -0.070 nan 8.180 nan 0.000 0.654 292 S N 1.031 116.845 115.700 0.190 0.000 2.372 292 S HA -0.233 4.238 4.470 0.001 0.000 0.227 292 S C 1.706 176.359 174.600 0.088 0.000 1.044 292 S CA 1.936 60.209 58.200 0.121 0.000 1.050 292 S CB -0.107 63.151 63.200 0.097 0.000 0.901 292 S HN 0.298 nan 8.310 nan 0.000 0.447 293 E N 0.550 120.800 120.200 0.083 0.000 2.299 293 E HA 0.097 4.448 4.350 0.001 0.000 0.193 293 E C 0.410 177.012 176.600 0.003 0.000 0.998 293 E CA 0.093 56.514 56.400 0.034 0.000 0.851 293 E CB -0.316 29.394 29.700 0.016 0.000 0.795 293 E HN 0.277 nan 8.360 nan 0.000 0.492 294 V N 4.062 123.977 119.914 0.002 0.000 2.421 294 V HA -0.019 4.102 4.120 0.001 0.000 0.271 294 V C 0.757 176.824 176.094 -0.044 0.000 1.031 294 V CA -0.283 61.999 62.300 -0.030 0.000 1.032 294 V CB 0.095 31.922 31.823 0.006 0.000 1.009 294 V HN 0.158 nan 8.190 nan 0.000 0.477 295 S N 3.178 118.842 115.700 -0.059 0.000 2.559 295 S HA -0.021 4.449 4.470 0.001 0.000 0.282 295 S C 1.063 175.589 174.600 -0.124 0.000 1.336 295 S CA -0.066 58.095 58.200 -0.065 0.000 1.037 295 S CB 0.786 63.968 63.200 -0.030 0.000 0.853 295 S HN 0.766 nan 8.310 nan 0.000 0.523 296 E N 1.388 121.530 120.200 -0.096 0.000 2.110 296 E HA -0.191 4.160 4.350 0.001 0.000 0.193 296 E C 2.055 178.587 176.600 -0.114 0.000 0.988 296 E CA 1.855 58.186 56.400 -0.115 0.000 0.804 296 E CB -0.439 29.222 29.700 -0.064 0.000 0.745 296 E HN 0.951 nan 8.360 nan 0.000 0.458 297 E N -0.650 119.506 120.200 -0.074 0.000 2.160 297 E HA -0.181 4.170 4.350 0.001 0.000 0.195 297 E C 1.961 178.491 176.600 -0.117 0.000 0.991 297 E CA 1.507 57.888 56.400 -0.030 0.000 0.810 297 E CB -0.383 29.339 29.700 0.038 0.000 0.742 297 E HN 0.116 nan 8.360 nan 0.000 0.466 298 V N 1.366 121.102 119.914 -0.297 0.000 2.229 298 V HA -0.257 3.864 4.120 0.001 0.000 0.243 298 V C 2.312 178.171 176.094 -0.393 0.000 1.042 298 V CA 2.356 64.327 62.300 -0.549 0.000 1.000 298 V CB -0.529 30.919 31.823 -0.626 0.000 0.637 298 V HN 0.237 nan 8.190 nan 0.000 0.446 299 K N -0.715 119.434 120.400 -0.419 0.000 2.127 299 K HA -0.242 4.079 4.320 0.001 0.000 0.208 299 K C 2.169 178.694 176.600 -0.126 0.000 1.047 299 K CA 1.835 57.796 56.287 -0.544 0.000 0.927 299 K CB -0.286 31.622 32.500 -0.987 0.000 0.716 299 K HN 0.355 nan 8.250 nan 0.000 0.450 300 M N 0.097 119.643 119.600 -0.091 0.000 2.086 300 M HA -0.173 4.308 4.480 0.001 0.000 0.261 300 M C 2.176 178.498 176.300 0.038 0.000 1.067 300 M CA 1.260 56.570 55.300 0.016 0.000 1.116 300 M CB -0.259 32.359 32.600 0.031 0.000 1.348 300 M HN 0.173 nan 8.290 nan 0.000 0.407 301 L N 0.921 122.131 121.223 -0.022 0.000 2.012 301 L HA -0.195 4.145 4.340 0.001 0.000 0.210 301 L C 2.056 178.910 176.870 -0.026 0.000 1.073 301 L CA 1.869 56.667 54.840 -0.069 0.000 0.748 301 L CB -0.685 41.144 42.059 -0.383 0.000 0.891 301 L HN 0.257 nan 8.230 nan 0.000 0.431 302 I N -1.040 119.505 120.570 -0.042 0.000 2.286 302 I HA -0.297 3.873 4.170 0.001 0.000 0.248 302 I C 2.635 178.794 176.117 0.070 0.000 1.115 302 I CA 1.080 62.391 61.300 0.018 0.000 1.392 302 I CB -0.361 37.699 38.000 0.101 0.000 1.065 302 I HN 0.253 nan 8.210 nan 0.000 0.418 303 R N 0.454 121.056 120.500 0.170 0.000 2.115 303 R HA -0.160 4.180 4.340 0.001 0.000 0.230 303 R C 1.926 178.299 176.300 0.122 0.000 1.111 303 R CA 1.511 57.736 56.100 0.208 0.000 0.976 303 R CB -0.312 30.111 30.300 0.206 0.000 0.870 303 R HN 0.416 nan 8.270 nan 0.000 0.445 304 N N -0.201 118.551 118.700 0.087 0.000 2.354 304 N HA -0.022 4.719 4.740 0.001 0.000 0.179 304 N C 1.496 177.039 175.510 0.056 0.000 1.021 304 N CA 0.394 53.492 53.050 0.080 0.000 0.887 304 N CB 0.239 38.785 38.487 0.099 0.000 0.974 304 N HN 0.086 nan 8.380 nan 0.000 0.437 305 L N -0.048 121.182 121.223 0.012 0.000 2.209 305 L HA 0.058 4.398 4.340 0.001 0.000 0.207 305 L C 1.493 178.287 176.870 -0.127 0.000 1.094 305 L CA 0.491 55.301 54.840 -0.051 0.000 0.790 305 L CB -0.050 41.947 42.059 -0.104 0.000 0.932 305 L HN 0.200 nan 8.230 nan 0.000 0.447 306 L N -0.553 120.552 121.223 -0.196 0.000 2.599 306 L HA 0.028 4.368 4.340 0.001 0.000 0.230 306 L C 0.606 177.538 176.870 0.103 0.000 1.141 306 L CA -0.121 54.497 54.840 -0.370 0.000 0.877 306 L CB -0.296 41.413 42.059 -0.584 0.000 1.009 306 L HN 0.074 nan 8.230 nan 0.000 0.447 307 K N 1.585 122.071 120.400 0.143 0.000 2.401 307 K HA -0.100 4.220 4.320 0.001 0.000 0.267 307 K C 1.351 178.102 176.600 0.251 0.000 1.140 307 K CA 0.525 56.919 56.287 0.179 0.000 1.199 307 K CB 0.333 32.899 32.500 0.110 0.000 0.822 307 K HN 0.243 nan 8.250 nan 0.000 0.488 308 T N -0.799 113.895 114.554 0.234 0.000 3.160 308 T HA -0.067 4.283 4.350 0.001 0.000 0.257 308 T C 0.595 175.308 174.700 0.022 0.000 1.147 308 T CA 0.102 62.296 62.100 0.157 0.000 1.064 308 T CB 0.104 69.036 68.868 0.108 0.000 0.949 308 T HN 0.357 nan 8.240 nan 0.000 0.526 309 E N 2.825 123.039 120.200 0.023 0.000 2.046 309 E HA 0.275 4.625 4.350 0.001 0.000 0.279 309 E C -1.597 174.942 176.600 -0.102 0.000 0.989 309 E CA -3.108 53.266 56.400 -0.042 0.000 0.798 309 E CB 1.255 30.944 29.700 -0.019 0.000 1.086 309 E HN -0.019 nan 8.360 nan 0.000 0.399 310 P HA -0.223 nan 4.420 nan 0.000 0.218 310 P C 0.678 177.777 177.300 -0.336 0.000 1.152 310 P CA 1.607 64.486 63.100 -0.368 0.000 0.857 310 P CB 0.013 31.228 31.700 -0.808 0.000 0.787 311 T N -5.255 109.116 114.554 -0.305 0.000 3.223 311 T HA 0.233 4.583 4.350 0.001 0.000 0.259 311 T C 1.427 176.094 174.700 -0.054 0.000 1.015 311 T CA -0.174 61.827 62.100 -0.165 0.000 0.908 311 T CB -0.133 68.674 68.868 -0.103 0.000 1.054 311 T HN 0.108 nan 8.240 nan 0.000 0.567 312 Q N 0.166 119.944 119.800 -0.037 0.000 2.378 312 Q HA 0.266 4.607 4.340 0.001 0.000 0.229 312 Q C 0.645 176.662 176.000 0.029 0.000 0.882 312 Q CA -0.180 55.627 55.803 0.007 0.000 0.936 312 Q CB 0.703 29.452 28.738 0.018 0.000 1.092 312 Q HN 0.504 nan 8.270 nan 0.000 0.535 313 R N 1.214 121.730 120.500 0.026 0.000 2.738 313 R HA 0.124 4.464 4.340 0.001 0.000 0.268 313 R C 0.482 176.815 176.300 0.055 0.000 1.062 313 R CA 0.019 56.147 56.100 0.048 0.000 1.158 313 R CB 0.256 30.584 30.300 0.047 0.000 1.046 313 R HN 0.145 nan 8.270 nan 0.000 0.493 314 M N -0.633 119.015 119.600 0.080 0.000 2.226 314 M HA 0.162 4.642 4.480 0.001 0.000 0.324 314 M C 0.535 176.892 176.300 0.095 0.000 1.112 314 M CA -0.117 55.245 55.300 0.103 0.000 1.176 314 M CB 0.522 33.219 32.600 0.161 0.000 1.430 314 M HN 0.411 nan 8.290 nan 0.000 0.462 315 T N 0.502 115.119 114.554 0.106 0.000 2.802 315 T HA 0.252 4.603 4.350 0.001 0.000 0.305 315 T C 1.096 175.886 174.700 0.151 0.000 1.053 315 T CA -0.428 61.743 62.100 0.118 0.000 1.058 315 T CB 0.275 69.205 68.868 0.103 0.000 0.988 315 T HN 0.626 nan 8.240 nan 0.000 0.539 316 I N 1.712 122.377 120.570 0.160 0.000 2.493 316 I HA 0.050 4.221 4.170 0.001 0.000 0.254 316 I C 2.456 178.694 176.117 0.202 0.000 1.160 316 I CA 1.087 62.484 61.300 0.162 0.000 1.445 316 I CB -1.523 36.513 38.000 0.060 0.000 1.086 316 I HN 0.538 nan 8.210 nan 0.000 0.433 317 T N 0.540 115.184 114.554 0.150 0.000 2.788 317 T HA -0.143 4.208 4.350 0.001 0.000 0.268 317 T C 1.761 176.541 174.700 0.133 0.000 1.044 317 T CA 1.761 63.935 62.100 0.123 0.000 1.139 317 T CB -0.229 68.692 68.868 0.088 0.000 0.867 317 T HN 0.506 nan 8.240 nan 0.000 0.454 318 E N 0.158 120.451 120.200 0.155 0.000 2.015 318 E HA -0.066 4.284 4.350 0.001 0.000 0.191 318 E C 1.803 178.531 176.600 0.213 0.000 0.991 318 E CA 0.894 57.390 56.400 0.159 0.000 0.802 318 E CB -0.279 29.515 29.700 0.156 0.000 0.759 318 E HN 0.409 nan 8.360 nan 0.000 0.447 319 F N 1.123 121.131 119.950 0.097 0.000 2.085 319 F HA -0.291 4.237 4.527 0.001 0.000 0.299 319 F C 2.048 177.914 175.800 0.110 0.000 1.096 319 F CA 1.530 59.591 58.000 0.102 0.000 1.227 319 F CB -0.025 39.010 39.000 0.058 0.000 0.983 319 F HN 0.035 nan 8.300 nan 0.000 0.482 320 M N -0.466 119.215 119.600 0.136 0.000 2.619 320 M HA -0.082 4.399 4.480 0.001 0.000 0.251 320 M C 1.020 177.309 176.300 -0.017 0.000 1.106 320 M CA 1.135 56.441 55.300 0.011 0.000 1.086 320 M CB -1.092 31.562 32.600 0.089 0.000 1.465 320 M HN 0.340 nan 8.290 nan 0.000 0.506 321 N N -1.164 117.550 118.700 0.024 0.000 2.282 321 N HA -0.027 4.714 4.740 0.001 0.000 0.185 321 N C 0.586 176.105 175.510 0.016 0.000 1.099 321 N CA -0.153 52.907 53.050 0.016 0.000 0.878 321 N CB 0.348 38.852 38.487 0.029 0.000 0.993 321 N HN 0.247 nan 8.380 nan 0.000 0.481 322 H N 2.581 121.609 119.070 -0.069 0.000 3.070 322 H HA 0.017 4.573 4.556 0.001 0.000 0.313 322 H C -1.741 173.563 175.328 -0.040 0.000 0.997 322 H CA -0.925 55.092 56.048 -0.051 0.000 1.438 322 H CB 1.242 30.954 29.762 -0.084 0.000 1.455 322 H HN 0.054 nan 8.280 nan 0.000 0.575 323 P HA -0.153 nan 4.420 nan 0.000 0.218 323 P C 1.420 178.826 177.300 0.177 0.000 1.148 323 P CA 1.044 64.152 63.100 0.012 0.000 0.822 323 P CB -0.158 31.500 31.700 -0.071 0.000 0.784 324 W N 0.153 121.604 121.300 0.252 0.000 2.342 324 W HA -0.161 4.499 4.660 0.001 0.000 0.297 324 W C 1.751 178.251 176.519 -0.031 0.000 1.213 324 W CA 1.409 58.812 57.345 0.098 0.000 1.251 324 W CB -0.453 29.038 29.460 0.051 0.000 1.136 324 W HN -0.183 nan 8.180 nan 0.000 0.526 325 I N -0.588 119.970 120.570 -0.020 0.000 2.364 325 I HA -0.222 3.949 4.170 0.001 0.000 0.241 325 I C 2.404 178.406 176.117 -0.191 0.000 1.082 325 I CA 1.062 62.214 61.300 -0.247 0.000 1.401 325 I CB -1.488 36.307 38.000 -0.342 0.000 1.126 325 I HN -0.023 nan 8.210 nan 0.000 0.429 326 M N 0.599 120.136 119.600 -0.105 0.000 2.255 326 M HA -0.204 4.276 4.480 0.001 0.000 0.259 326 M C 0.277 176.522 176.300 -0.090 0.000 1.071 326 M CA 1.611 56.862 55.300 -0.082 0.000 1.074 326 M CB -0.136 32.436 32.600 -0.047 0.000 1.384 326 M HN 0.319 nan 8.290 nan 0.000 0.415 327 Q N -1.203 118.532 119.800 -0.108 0.000 2.656 327 Q HA 0.260 4.601 4.340 0.001 0.000 0.389 327 Q C 0.692 176.594 176.000 -0.164 0.000 0.883 327 Q CA -0.097 55.642 55.803 -0.106 0.000 1.056 327 Q CB 0.522 29.218 28.738 -0.070 0.000 1.391 327 Q HN 0.148 nan 8.270 nan 0.000 0.399 328 S N 1.388 116.964 115.700 -0.206 0.000 2.378 328 S HA -0.138 4.332 4.470 0.001 0.000 0.229 328 S C 1.242 175.711 174.600 -0.219 0.000 1.052 328 S CA 2.124 60.157 58.200 -0.278 0.000 1.084 328 S CB -0.197 62.862 63.200 -0.235 0.000 0.950 328 S HN 0.722 nan 8.310 nan 0.000 0.440 329 T N -0.086 114.382 114.554 -0.143 0.000 3.364 329 T HA 0.654 5.004 4.350 0.001 0.000 0.323 329 T C -0.000 174.650 174.700 -0.083 0.000 1.323 329 T CA -0.475 61.563 62.100 -0.104 0.000 1.073 329 T CB 0.460 69.281 68.868 -0.078 0.000 1.150 329 T HN 0.302 nan 8.240 nan 0.000 0.727 330 K N 0.699 121.049 120.400 -0.083 0.000 1.899 330 K HA 0.080 4.400 4.320 0.001 0.000 0.119 330 K C -0.378 176.197 176.600 -0.043 0.000 2.007 330 K CA 0.138 56.391 56.287 -0.055 0.000 0.966 330 K CB 0.143 32.611 32.500 -0.053 0.000 2.110 330 K HN 0.570 nan 8.250 nan 0.000 0.355 331 V N -0.573 119.303 119.914 -0.064 0.000 2.919 331 V HA 0.745 4.866 4.120 0.001 0.000 0.316 331 V C -2.432 173.651 176.094 -0.018 0.000 1.077 331 V CA -2.085 60.208 62.300 -0.012 0.000 0.977 331 V CB 1.185 33.021 31.823 0.022 0.000 1.039 331 V HN -0.068 nan 8.190 nan 0.000 0.441 332 P HA 0.104 nan 4.420 nan 0.000 0.274 332 P C -0.587 176.705 177.300 -0.013 0.000 1.264 332 P CA 0.023 63.124 63.100 0.002 0.000 0.795 332 P CB 0.583 32.292 31.700 0.016 0.000 1.064 333 Q N -0.623 119.165 119.800 -0.022 0.000 2.268 333 Q HA 0.104 4.445 4.340 0.001 0.000 0.289 333 Q C 0.012 175.993 176.000 -0.033 0.000 0.893 333 Q CA -0.286 55.498 55.803 -0.031 0.000 1.057 333 Q CB -0.544 28.172 28.738 -0.036 0.000 1.173 333 Q HN 0.441 nan 8.270 nan 0.000 0.449 334 T N 1.181 115.720 114.554 -0.024 0.000 2.905 334 T HA 0.142 4.493 4.350 0.001 0.000 0.299 334 T C -2.309 172.348 174.700 -0.071 0.000 1.024 334 T CA -1.248 60.828 62.100 -0.040 0.000 1.151 334 T CB 0.508 69.359 68.868 -0.028 0.000 0.987 334 T HN 0.227 nan 8.240 nan 0.000 0.535 335 P HA 0.386 nan 4.420 nan 0.000 0.272 335 P C -0.878 176.278 177.300 -0.242 0.000 1.230 335 P CA -0.309 62.701 63.100 -0.150 0.000 0.788 335 P CB 0.434 32.042 31.700 -0.153 0.000 0.949 336 L N 2.070 123.137 121.223 -0.260 0.000 2.410 336 L HA 0.336 4.676 4.340 0.001 0.000 0.270 336 L C 1.228 177.914 176.870 -0.306 0.000 0.983 336 L CA -0.699 53.950 54.840 -0.319 0.000 0.822 336 L CB 1.752 43.699 42.059 -0.186 0.000 1.285 336 L HN 0.510 nan 8.230 nan 0.000 0.409 337 H N 0.872 119.890 119.070 -0.087 0.000 2.566 337 H HA -0.033 4.523 4.556 0.001 0.000 0.277 337 H C 1.040 176.351 175.328 -0.028 0.000 1.046 337 H CA 0.383 56.403 56.048 -0.045 0.000 1.172 337 H CB -0.348 29.395 29.762 -0.033 0.000 1.319 337 H HN 0.672 nan 8.280 nan 0.000 0.621 338 T N 0.161 114.722 114.554 0.011 0.000 2.684 338 T HA -0.207 4.143 4.350 0.001 0.000 0.267 338 T C 2.335 177.079 174.700 0.073 0.000 1.036 338 T CA 1.677 63.792 62.100 0.026 0.000 1.148 338 T CB -0.073 68.790 68.868 -0.007 0.000 0.863 338 T HN 0.371 nan 8.240 nan 0.000 0.436 339 S N 0.478 116.208 115.700 0.050 0.000 2.336 339 S HA -0.088 4.383 4.470 0.001 0.000 0.214 339 S C 2.224 176.864 174.600 0.066 0.000 1.032 339 S CA 1.230 59.465 58.200 0.058 0.000 1.001 339 S CB -0.311 62.906 63.200 0.027 0.000 0.953 339 S HN 0.416 nan 8.310 nan 0.000 0.430 340 R N 0.425 120.959 120.500 0.057 0.000 2.117 340 R HA -0.093 4.247 4.340 0.001 0.000 0.243 340 R C 2.110 178.451 176.300 0.068 0.000 1.143 340 R CA 1.721 57.855 56.100 0.057 0.000 0.968 340 R CB -0.705 29.628 30.300 0.054 0.000 0.863 340 R HN 0.378 nan 8.270 nan 0.000 0.444 341 V N 1.682 121.650 119.914 0.090 0.000 2.370 341 V HA -0.243 3.878 4.120 0.001 0.000 0.252 341 V C 1.737 177.882 176.094 0.085 0.000 1.068 341 V CA 1.447 63.805 62.300 0.097 0.000 1.061 341 V CB -0.338 31.578 31.823 0.156 0.000 0.656 341 V HN 0.217 nan 8.190 nan 0.000 0.455 342 L N 0.000 121.277 121.223 0.090 0.000 2.949 342 L HA 0.000 4.340 4.340 0.001 0.000 0.249 342 L CA 0.000 54.887 54.840 0.079 0.000 0.813 342 L CB 0.000 42.116 42.059 0.095 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502