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_A DATA FIRST_RESID 41 DATA SEQUENCE TTVLVKNLPK SYNQNKVYKY FKHCGPIIHV DVADSLKKNF RFARIEFARY DATA SEQUENCE DGALAAITKT HKVVGQNEII VSHLTECTLW XTNFPPSYTQ RNIRDLLQDI DATA SEQUENCE NVVALSIRLP XXXXXXXRRF 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 0.000 174.850 174.700 0.251 0.000 1.109 41 T CA 0.000 62.272 62.100 0.286 0.000 1.349 41 T CB 0.000 69.030 68.868 0.269 0.000 0.612 42 T N 1.479 116.163 114.554 0.217 0.000 2.888 42 T HA 0.783 5.135 4.350 0.003 0.000 0.284 42 T C -0.753 174.044 174.700 0.163 0.000 1.017 42 T CA -0.576 61.627 62.100 0.172 0.000 1.022 42 T CB 2.070 71.010 68.868 0.121 0.000 1.013 42 T HN 0.251 nan 8.240 nan 0.000 0.465 43 V N 3.292 123.275 119.914 0.115 0.000 2.823 43 V HA 0.564 4.685 4.120 0.003 0.000 0.312 43 V C -0.981 175.127 176.094 0.023 0.000 1.072 43 V CA -0.930 61.407 62.300 0.061 0.000 0.937 43 V CB 2.242 34.101 31.823 0.060 0.000 1.013 43 V HN 0.650 nan 8.190 nan 0.000 0.430 44 L N 5.470 126.708 121.223 0.025 0.000 2.325 44 L HA 0.669 5.011 4.340 0.003 0.000 0.281 44 L C -1.117 175.791 176.870 0.064 0.000 1.004 44 L CA -0.302 54.573 54.840 0.058 0.000 0.823 44 L CB 1.717 43.825 42.059 0.080 0.000 1.236 44 L HN 0.464 nan 8.230 nan 0.000 0.415 45 V N 5.596 125.562 119.914 0.086 0.000 2.435 45 V HA 0.476 4.598 4.120 0.003 0.000 0.290 45 V C -0.020 176.162 176.094 0.148 0.000 1.030 45 V CA -0.724 61.626 62.300 0.084 0.000 0.881 45 V CB 1.808 33.672 31.823 0.067 0.000 0.983 45 V HN 0.714 nan 8.190 nan 0.000 0.445 46 K N 3.625 124.054 120.400 0.049 0.000 2.316 46 K HA 0.476 4.798 4.320 0.003 0.000 0.251 46 K C 0.300 176.718 176.600 -0.304 0.000 0.934 46 K CA -0.574 55.660 56.287 -0.088 0.000 0.802 46 K CB 0.989 33.488 32.500 -0.002 0.000 1.171 46 K HN 0.622 nan 8.250 nan 0.000 0.426 47 N N 1.793 120.160 118.700 -0.555 0.000 2.818 47 N HA -0.164 4.578 4.740 0.003 0.000 0.250 47 N C -1.136 174.199 175.510 -0.293 0.000 1.108 47 N CA 0.510 53.152 53.050 -0.681 0.000 0.745 47 N CB -1.312 36.750 38.487 -0.708 0.000 1.104 47 N HN 0.550 nan 8.380 nan 0.000 0.557 48 L N 0.582 121.709 121.223 -0.159 0.000 2.506 48 L HA 0.202 4.544 4.340 0.003 0.000 0.281 48 L C -1.310 175.460 176.870 -0.167 0.000 1.228 48 L CA -1.098 53.617 54.840 -0.207 0.000 0.850 48 L CB 0.000 41.996 42.059 -0.105 0.000 1.110 48 L HN 0.101 nan 8.230 nan 0.000 0.496 49 P HA -0.008 nan 4.420 nan 0.000 0.269 49 P C -0.304 176.997 177.300 0.001 0.000 1.209 49 P CA -0.290 62.725 63.100 -0.141 0.000 0.776 49 P CB 0.404 31.988 31.700 -0.192 0.000 0.876 50 K N 0.777 121.202 120.400 0.041 0.000 2.280 50 K HA -0.106 4.216 4.320 0.003 0.000 0.202 50 K C 1.385 178.037 176.600 0.086 0.000 1.047 50 K CA 1.765 58.084 56.287 0.054 0.000 0.942 50 K CB -0.767 31.750 32.500 0.028 0.000 0.739 50 K HN 0.374 nan 8.250 nan 0.000 0.457 51 S N -0.434 115.337 115.700 0.118 0.000 2.607 51 S HA -0.012 4.460 4.470 0.003 0.000 0.224 51 S C -0.006 174.732 174.600 0.231 0.000 0.969 51 S CA -0.430 57.856 58.200 0.145 0.000 0.927 51 S CB -0.420 62.855 63.200 0.125 0.000 0.772 51 S HN 0.197 nan 8.310 nan 0.000 0.533 52 Y N 4.887 125.204 120.300 0.028 0.000 2.402 52 Y HA 0.347 4.899 4.550 0.002 0.000 0.333 52 Y C 0.811 176.740 175.900 0.049 0.000 1.076 52 Y CA -1.619 56.505 58.100 0.041 0.000 1.299 52 Y CB 0.260 38.746 38.460 0.043 0.000 1.197 52 Y HN 0.396 nan 8.280 nan 0.000 0.517 53 N N 2.202 120.938 118.700 0.060 0.000 2.530 53 N HA 0.097 4.838 4.740 0.003 0.000 0.283 53 N C 0.523 176.069 175.510 0.060 0.000 1.238 53 N CA -0.625 52.457 53.050 0.053 0.000 0.971 53 N CB 0.483 38.979 38.487 0.016 0.000 1.195 53 N HN 0.658 nan 8.380 nan 0.000 0.583 54 Q N -0.779 119.059 119.800 0.062 0.000 2.226 54 Q HA -0.212 4.130 4.340 0.003 0.000 0.204 54 Q C 1.046 177.097 176.000 0.086 0.000 0.975 54 Q CA 1.499 57.352 55.803 0.084 0.000 0.866 54 Q CB -0.352 28.419 28.738 0.056 0.000 0.915 54 Q HN 0.649 nan 8.270 nan 0.000 0.440 55 N N 2.493 121.207 118.700 0.024 0.000 2.025 55 N HA -0.207 4.535 4.740 0.003 0.000 0.194 55 N C 1.569 177.105 175.510 0.043 0.000 1.044 55 N CA 2.296 55.351 53.050 0.009 0.000 0.851 55 N CB -0.113 38.353 38.487 -0.035 0.000 1.036 55 N HN 0.493 nan 8.380 nan 0.000 0.422 56 K N -0.286 120.061 120.400 -0.088 0.000 2.432 56 K HA 0.069 4.391 4.320 0.003 0.000 0.196 56 K C 1.794 178.337 176.600 -0.095 0.000 1.038 56 K CA 0.570 56.728 56.287 -0.214 0.000 0.986 56 K CB -0.047 32.134 32.500 -0.532 0.000 0.782 56 K HN 0.011 nan 8.250 nan 0.000 0.485 57 V N 1.282 121.257 119.914 0.101 0.000 2.307 57 V HA -0.263 3.858 4.120 0.003 0.000 0.245 57 V C 2.225 178.589 176.094 0.450 0.000 1.045 57 V CA 1.703 64.235 62.300 0.388 0.000 1.024 57 V CB -0.705 31.327 31.823 0.350 0.000 0.651 57 V HN 0.333 nan 8.190 nan 0.000 0.449 58 Y N 1.280 121.693 120.300 0.188 0.000 2.165 58 Y HA -0.276 4.276 4.550 0.003 0.000 0.286 58 Y C 2.474 178.482 175.900 0.180 0.000 1.155 58 Y CA 1.978 60.169 58.100 0.153 0.000 1.164 58 Y CB -0.155 38.340 38.460 0.058 0.000 0.978 58 Y HN 0.177 nan 8.280 nan 0.000 0.513 59 K N -1.203 119.370 120.400 0.289 0.000 2.057 59 K HA -0.227 4.095 4.320 0.003 0.000 0.206 59 K C 1.973 178.661 176.600 0.146 0.000 1.050 59 K CA 1.619 58.013 56.287 0.178 0.000 0.935 59 K CB -0.598 32.003 32.500 0.168 0.000 0.715 59 K HN 0.420 nan 8.250 nan 0.000 0.439 60 Y N 0.040 120.391 120.300 0.085 0.000 2.224 60 Y HA -0.195 4.357 4.550 0.003 0.000 0.289 60 Y C 1.369 177.165 175.900 -0.174 0.000 1.146 60 Y CA 1.527 59.602 58.100 -0.042 0.000 1.182 60 Y CB 0.087 38.515 38.460 -0.053 0.000 0.983 60 Y HN -0.074 nan 8.280 nan 0.000 0.524 61 F N 0.131 120.183 119.950 0.171 0.000 2.721 61 F HA 0.124 4.652 4.527 0.003 0.000 0.301 61 F C 2.026 177.850 175.800 0.041 0.000 1.096 61 F CA 0.264 58.351 58.000 0.145 0.000 1.308 61 F CB -0.123 39.052 39.000 0.291 0.000 1.086 61 F HN -0.031 nan 8.300 nan 0.000 0.587 62 K N -0.281 120.103 120.400 -0.026 0.000 2.218 62 K HA -0.208 4.113 4.320 0.003 0.000 0.205 62 K C 1.177 177.666 176.600 -0.185 0.000 1.046 62 K CA 1.877 58.001 56.287 -0.273 0.000 0.933 62 K CB -0.627 31.553 32.500 -0.533 0.000 0.728 62 K HN 0.341 nan 8.250 nan 0.000 0.454 63 H N -0.360 118.681 119.070 -0.048 0.000 2.547 63 H HA 0.091 4.649 4.556 0.003 0.000 0.266 63 H C 1.358 176.669 175.328 -0.029 0.000 0.988 63 H CA 0.637 56.654 56.048 -0.052 0.000 1.147 63 H CB 0.144 29.845 29.762 -0.102 0.000 1.365 63 H HN 0.363 nan 8.280 nan 0.000 0.589 64 C N 0.188 119.554 119.300 0.110 0.000 2.495 64 C HA 0.323 4.785 4.460 0.003 0.000 0.275 64 C C 1.645 176.599 174.990 -0.061 0.000 1.392 64 C CA 0.679 59.696 59.018 -0.002 0.000 1.766 64 C CB -0.376 27.331 27.740 -0.054 0.000 1.933 64 C HN 0.757 nan 8.230 nan 0.000 0.519 65 G N -0.421 108.431 108.800 0.086 0.000 2.361 65 G HA2 0.289 4.251 3.960 0.003 0.000 0.305 65 G HA3 0.289 4.251 3.960 0.003 0.000 0.305 65 G C -3.425 171.617 174.900 0.237 0.000 1.367 65 G CA -0.960 44.206 45.100 0.110 0.000 0.951 65 G HN -0.120 nan 8.290 nan 0.000 0.615 66 P HA 0.538 nan 4.420 nan 0.000 0.271 66 P C -0.323 177.056 177.300 0.132 0.000 1.216 66 P CA -0.134 63.034 63.100 0.113 0.000 0.776 66 P CB 0.725 32.471 31.700 0.078 0.000 0.881 67 I N 3.004 123.569 120.570 -0.008 0.000 2.433 67 I HA 0.290 4.462 4.170 0.003 0.000 0.292 67 I C 1.321 177.382 176.117 -0.093 0.000 1.001 67 I CA -0.569 60.623 61.300 -0.179 0.000 1.119 67 I CB 1.783 39.624 38.000 -0.266 0.000 1.289 67 I HN 0.288 nan 8.210 nan 0.000 0.438 68 I N 3.267 123.743 120.570 -0.156 0.000 2.731 68 I HA 0.109 4.280 4.170 0.003 0.000 0.260 68 I C 0.250 176.116 176.117 -0.417 0.000 1.138 68 I CA 0.372 61.513 61.300 -0.265 0.000 1.461 68 I CB 0.002 37.829 38.000 -0.288 0.000 1.128 68 I HN 0.522 nan 8.210 nan 0.000 0.438 69 H N -0.520 118.522 119.070 -0.048 0.000 2.894 69 H HA 0.617 5.175 4.556 0.003 0.000 0.367 69 H C -1.322 173.977 175.328 -0.048 0.000 1.144 69 H CA -0.721 55.308 56.048 -0.032 0.000 1.180 69 H CB 2.609 32.358 29.762 -0.022 0.000 1.758 69 H HN -0.274 nan 8.280 nan 0.000 0.541 70 V N 2.637 122.628 119.914 0.128 0.000 2.531 70 V HA 0.306 4.428 4.120 0.003 0.000 0.301 70 V C -0.822 175.311 176.094 0.066 0.000 1.034 70 V CA -0.708 61.637 62.300 0.075 0.000 0.865 70 V CB 1.804 33.689 31.823 0.103 0.000 0.995 70 V HN 0.811 nan 8.190 nan 0.000 0.424 71 D N 2.569 123.000 120.400 0.051 0.000 2.646 71 D HA 0.700 5.342 4.640 0.003 0.000 0.245 71 D C -1.059 175.283 176.300 0.070 0.000 1.099 71 D CA -0.286 53.741 54.000 0.045 0.000 0.849 71 D CB 2.632 43.445 40.800 0.021 0.000 1.448 71 D HN 0.327 nan 8.370 nan 0.000 0.489 72 V N 1.330 121.289 119.914 0.075 0.000 2.604 72 V HA 0.880 5.001 4.120 0.003 0.000 0.305 72 V C -0.669 175.481 176.094 0.094 0.000 1.043 72 V CA -0.501 61.862 62.300 0.105 0.000 0.888 72 V CB 1.632 33.518 31.823 0.105 0.000 0.995 72 V HN 0.742 nan 8.190 nan 0.000 0.429 73 A N 3.057 125.958 122.820 0.135 0.000 2.486 73 A HA 0.737 5.058 4.320 0.003 0.000 0.300 73 A C -1.082 176.588 177.584 0.143 0.000 1.048 73 A CA -0.735 51.370 52.037 0.114 0.000 0.696 73 A CB 1.254 20.308 19.000 0.089 0.000 1.278 73 A HN 0.708 nan 8.150 nan 0.000 0.405 74 D N 2.005 122.442 120.400 0.062 0.000 2.414 74 D HA 0.324 4.966 4.640 0.003 0.000 0.242 74 D C 1.128 177.411 176.300 -0.028 0.000 1.129 74 D CA 0.645 54.638 54.000 -0.011 0.000 0.885 74 D CB 1.286 42.064 40.800 -0.037 0.000 1.198 74 D HN 0.644 nan 8.370 nan 0.000 0.437 75 S N 1.729 117.247 115.700 -0.303 0.000 2.580 75 S HA -0.036 4.436 4.470 0.003 0.000 0.266 75 S C 1.460 175.925 174.600 -0.225 0.000 1.354 75 S CA -0.677 57.229 58.200 -0.489 0.000 1.008 75 S CB 0.635 62.780 63.200 -1.759 0.000 0.898 75 S HN 0.287 nan 8.310 nan 0.000 0.555 76 L N 1.682 122.834 121.223 -0.119 0.000 1.997 76 L HA -0.062 4.280 4.340 0.003 0.000 0.216 76 L C 2.320 179.147 176.870 -0.071 0.000 1.074 76 L CA 2.008 56.814 54.840 -0.056 0.000 0.763 76 L CB -1.319 40.734 42.059 -0.009 0.000 0.890 76 L HN 0.803 nan 8.230 nan 0.000 0.434 77 K N -1.048 119.295 120.400 -0.094 0.000 2.437 77 K HA 0.010 4.332 4.320 0.003 0.000 0.198 77 K C 0.488 177.037 176.600 -0.085 0.000 1.024 77 K CA -0.097 56.152 56.287 -0.063 0.000 1.148 77 K CB 0.240 32.724 32.500 -0.026 0.000 0.860 77 K HN 0.007 nan 8.250 nan 0.000 0.515 78 K N -0.209 120.106 120.400 -0.143 0.000 3.274 78 K HA -0.210 4.111 4.320 0.003 0.000 0.300 78 K C -0.013 176.520 176.600 -0.111 0.000 1.230 78 K CA 1.206 57.417 56.287 -0.127 0.000 0.884 78 K CB -1.780 30.682 32.500 -0.064 0.000 1.242 78 K HN 0.529 nan 8.250 nan 0.000 0.467 79 N N -0.132 118.494 118.700 -0.123 0.000 2.336 79 N HA 0.191 4.933 4.740 0.003 0.000 0.189 79 N C 0.248 175.813 175.510 0.093 0.000 1.113 79 N CA 0.364 53.412 53.050 -0.004 0.000 0.858 79 N CB 0.131 38.654 38.487 0.060 0.000 0.970 79 N HN 0.334 nan 8.380 nan 0.000 0.471 80 F N -2.795 117.101 119.950 -0.091 0.000 2.779 80 F HA 0.601 5.130 4.527 0.003 0.000 0.316 80 F C -1.085 174.625 175.800 -0.150 0.000 1.164 80 F CA -1.625 56.288 58.000 -0.145 0.000 0.924 80 F CB 1.151 40.019 39.000 -0.220 0.000 1.348 80 F HN -0.366 nan 8.300 nan 0.000 0.467 81 R N 0.648 121.205 120.500 0.096 0.000 2.711 81 R HA 0.638 4.979 4.340 0.003 0.000 0.284 81 R C -1.815 174.520 176.300 0.058 0.000 0.968 81 R CA -0.826 55.294 56.100 0.033 0.000 0.924 81 R CB 1.991 32.343 30.300 0.088 0.000 1.162 81 R HN 0.563 nan 8.270 nan 0.000 0.465 82 F N 0.757 120.806 119.950 0.165 0.000 2.377 82 F HA 0.587 5.115 4.527 0.002 0.000 0.328 82 F C 0.592 176.451 175.800 0.098 0.000 1.094 82 F CA -0.394 57.697 58.000 0.152 0.000 1.093 82 F CB 1.605 40.674 39.000 0.116 0.000 1.214 82 F HN 0.444 nan 8.300 nan 0.000 0.518 83 A N 2.590 125.576 122.820 0.277 0.000 2.401 83 A HA 0.747 5.069 4.320 0.003 0.000 0.310 83 A C -0.933 176.717 177.584 0.111 0.000 1.075 83 A CA -0.884 51.254 52.037 0.168 0.000 0.746 83 A CB 1.452 20.531 19.000 0.132 0.000 1.277 83 A HN 0.811 nan 8.150 nan 0.000 0.425 84 R N 2.339 122.879 120.500 0.068 0.000 2.265 84 R HA 0.648 4.989 4.340 0.003 0.000 0.328 84 R C -1.577 174.717 176.300 -0.010 0.000 0.969 84 R CA -0.326 55.792 56.100 0.029 0.000 0.832 84 R CB 0.415 30.733 30.300 0.030 0.000 1.139 84 R HN 0.670 nan 8.270 nan 0.000 0.457 85 I N 3.053 123.584 120.570 -0.065 0.000 2.406 85 I HA 0.281 4.453 4.170 0.003 0.000 0.290 85 I C -0.304 175.729 176.117 -0.139 0.000 0.999 85 I CA -0.646 60.550 61.300 -0.172 0.000 1.124 85 I CB 2.045 39.823 38.000 -0.369 0.000 1.289 85 I HN 0.580 nan 8.210 nan 0.000 0.441 86 E N 6.118 126.228 120.200 -0.150 0.000 2.114 86 E HA 0.404 4.756 4.350 0.003 0.000 0.266 86 E C -1.373 175.132 176.600 -0.158 0.000 0.896 86 E CA -0.632 55.741 56.400 -0.045 0.000 0.750 86 E CB 0.951 30.700 29.700 0.081 0.000 1.121 86 E HN 0.323 nan 8.360 nan 0.000 0.413 87 F N 1.891 121.858 119.950 0.027 0.000 2.375 87 F HA 0.288 4.817 4.527 0.003 0.000 0.333 87 F C 1.364 177.184 175.800 0.033 0.000 1.104 87 F CA -0.027 57.983 58.000 0.018 0.000 1.149 87 F CB 1.356 40.357 39.000 0.001 0.000 1.190 87 F HN 0.651 nan 8.300 nan 0.000 0.533 88 A N 3.072 126.026 122.820 0.223 0.000 1.930 88 A HA 0.031 4.353 4.320 0.003 0.000 0.217 88 A C 1.134 178.807 177.584 0.149 0.000 1.175 88 A CA 1.105 53.224 52.037 0.136 0.000 0.627 88 A CB -0.042 19.015 19.000 0.096 0.000 0.815 88 A HN 0.584 nan 8.150 nan 0.000 0.443 89 R N -2.711 117.893 120.500 0.173 0.000 2.740 89 R HA 0.332 4.674 4.340 0.003 0.000 0.282 89 R C 0.337 176.730 176.300 0.156 0.000 0.969 89 R CA -0.652 55.536 56.100 0.146 0.000 0.918 89 R CB 0.870 31.231 30.300 0.102 0.000 1.175 89 R HN 0.350 nan 8.270 nan 0.000 0.464 90 Y N 2.713 123.042 120.300 0.049 0.000 2.114 90 Y HA -0.312 4.239 4.550 0.003 0.000 0.282 90 Y C 1.715 177.616 175.900 0.001 0.000 1.165 90 Y CA 2.737 60.862 58.100 0.041 0.000 1.148 90 Y CB 0.025 38.506 38.460 0.035 0.000 0.972 90 Y HN 0.690 nan 8.280 nan 0.000 0.504 91 D N -1.373 118.992 120.400 -0.058 0.000 2.310 91 D HA -0.073 4.568 4.640 0.003 0.000 0.212 91 D C 2.268 178.407 176.300 -0.269 0.000 0.965 91 D CA 1.092 54.986 54.000 -0.176 0.000 0.879 91 D CB -1.259 39.517 40.800 -0.040 0.000 0.921 91 D HN 0.436 nan 8.370 nan 0.000 0.510 92 G N 0.907 109.543 108.800 -0.274 0.000 2.433 92 G HA2 -0.140 3.822 3.960 0.003 0.000 0.216 92 G HA3 -0.140 3.822 3.960 0.003 0.000 0.216 92 G C 1.802 176.034 174.900 -1.112 0.000 1.186 92 G CA 1.518 46.282 45.100 -0.560 0.000 0.779 92 G HN 0.481 nan 8.290 nan 0.000 0.543 93 A N 0.515 122.870 122.820 -0.774 0.000 1.902 93 A HA 0.050 4.372 4.320 0.003 0.000 0.217 93 A C 2.361 179.671 177.584 -0.457 0.000 1.181 93 A CA 1.381 53.099 52.037 -0.530 0.000 0.623 93 A CB -0.534 18.407 19.000 -0.099 0.000 0.818 93 A HN 0.318 nan 8.150 nan 0.000 0.443 94 L N -0.486 120.446 121.223 -0.485 0.000 2.081 94 L HA -0.226 4.116 4.340 0.003 0.000 0.212 94 L C 2.788 179.496 176.870 -0.272 0.000 1.080 94 L CA 2.283 56.887 54.840 -0.393 0.000 0.754 94 L CB -1.207 40.579 42.059 -0.456 0.000 0.893 94 L HN 0.463 nan 8.230 nan 0.000 0.433 95 A N -0.894 121.749 122.820 -0.294 0.000 1.968 95 A HA -0.037 4.285 4.320 0.003 0.000 0.217 95 A C 2.421 179.930 177.584 -0.125 0.000 1.169 95 A CA 1.378 53.297 52.037 -0.197 0.000 0.638 95 A CB -0.476 18.402 19.000 -0.203 0.000 0.812 95 A HN 0.479 nan 8.150 nan 0.000 0.446 96 A N -0.078 122.641 122.820 -0.169 0.000 1.929 96 A HA 0.018 4.339 4.320 0.003 0.000 0.216 96 A C 2.004 179.648 177.584 0.100 0.000 1.176 96 A CA 1.259 53.364 52.037 0.112 0.000 0.628 96 A CB -0.544 18.502 19.000 0.076 0.000 0.816 96 A HN 0.460 nan 8.150 nan 0.000 0.444 97 I N 0.680 121.204 120.570 -0.077 0.000 2.361 97 I HA -0.228 3.943 4.170 0.003 0.000 0.251 97 I C 2.623 178.717 176.117 -0.039 0.000 1.133 97 I CA 1.719 62.959 61.300 -0.101 0.000 1.413 97 I CB -0.341 37.510 38.000 -0.248 0.000 1.073 97 I HN 0.521 nan 8.210 nan 0.000 0.424 98 T N -1.944 112.593 114.554 -0.028 0.000 3.051 98 T HA -0.064 4.288 4.350 0.003 0.000 0.269 98 T C 1.620 176.338 174.700 0.031 0.000 1.127 98 T CA 0.522 62.620 62.100 -0.004 0.000 1.107 98 T CB -0.175 68.683 68.868 -0.018 0.000 0.898 98 T HN 0.200 nan 8.240 nan 0.000 0.517 99 K N 1.190 121.638 120.400 0.081 0.000 2.432 99 K HA 0.095 4.417 4.320 0.003 0.000 0.196 99 K C 1.192 177.847 176.600 0.091 0.000 1.038 99 K CA 0.146 56.508 56.287 0.125 0.000 0.986 99 K CB -0.591 32.064 32.500 0.257 0.000 0.782 99 K HN 0.373 nan 8.250 nan 0.000 0.485 100 T N 1.167 115.732 114.554 0.019 0.000 2.923 100 T HA -0.110 4.241 4.350 0.003 0.000 0.304 100 T C 0.377 175.003 174.700 -0.123 0.000 1.044 100 T CA 0.624 62.641 62.100 -0.138 0.000 1.141 100 T CB -0.003 68.710 68.868 -0.259 0.000 1.023 100 T HN 0.466 nan 8.240 nan 0.000 0.533 101 H N 0.057 119.127 119.070 0.000 0.000 3.641 101 H HA -0.116 4.441 4.556 0.003 0.000 0.193 101 H C 0.563 175.879 175.328 -0.020 0.000 1.013 101 H CA 1.081 57.117 56.048 -0.020 0.000 1.212 101 H CB -1.098 28.654 29.762 -0.016 0.000 1.089 101 H HN 0.597 nan 8.280 nan 0.000 0.339 102 K N 1.558 122.004 120.400 0.076 0.000 2.414 102 K HA 0.276 4.598 4.320 0.003 0.000 0.272 102 K C 0.558 177.153 176.600 -0.009 0.000 0.993 102 K CA -0.055 56.262 56.287 0.051 0.000 0.964 102 K CB 1.217 33.775 32.500 0.097 0.000 0.925 102 K HN -0.113 nan 8.250 nan 0.000 0.487 103 V N 3.705 123.612 119.914 -0.012 0.000 2.432 103 V HA 0.110 4.232 4.120 0.003 0.000 0.271 103 V C 0.029 176.071 176.094 -0.087 0.000 1.046 103 V CA -0.564 61.703 62.300 -0.054 0.000 0.945 103 V CB 1.277 33.081 31.823 -0.032 0.000 0.992 103 V HN 0.373 nan 8.190 nan 0.000 0.471 104 V N 5.354 125.157 119.914 -0.185 0.000 2.409 104 V HA 0.760 4.881 4.120 0.003 0.000 0.291 104 V C 1.075 177.034 176.094 -0.225 0.000 1.020 104 V CA 0.579 62.719 62.300 -0.267 0.000 0.848 104 V CB 0.563 32.053 31.823 -0.556 0.000 0.990 104 V HN 1.124 nan 8.190 nan 0.000 0.430 105 G N 4.614 113.347 108.800 -0.113 0.000 2.793 105 G HA2 -0.325 3.637 3.960 0.003 0.000 0.334 105 G HA3 -0.325 3.637 3.960 0.003 0.000 0.334 105 G C 0.547 175.410 174.900 -0.062 0.000 1.186 105 G CA 0.983 46.046 45.100 -0.061 0.000 0.960 105 G HN 0.643 nan 8.290 nan 0.000 0.562 106 Q N 0.994 120.746 119.800 -0.080 0.000 2.112 106 Q HA 0.225 4.567 4.340 0.003 0.000 0.222 106 Q C -0.512 175.437 176.000 -0.086 0.000 0.798 106 Q CA -0.217 55.548 55.803 -0.064 0.000 1.060 106 Q CB 0.710 29.424 28.738 -0.041 0.000 1.184 106 Q HN 0.488 nan 8.270 nan 0.000 0.475 107 N N 1.500 120.124 118.700 -0.128 0.000 2.321 107 N HA 0.105 4.847 4.740 0.003 0.000 0.299 107 N C -0.996 174.425 175.510 -0.148 0.000 1.048 107 N CA -0.368 52.592 53.050 -0.149 0.000 0.836 107 N CB 1.505 39.874 38.487 -0.196 0.000 1.269 107 N HN 0.089 nan 8.380 nan 0.000 0.486 108 E N 2.953 123.079 120.200 -0.123 0.000 2.166 108 E HA 0.132 4.483 4.350 0.003 0.000 0.279 108 E C -0.187 176.335 176.600 -0.129 0.000 1.095 108 E CA -0.442 55.906 56.400 -0.088 0.000 0.888 108 E CB 0.172 29.851 29.700 -0.036 0.000 1.041 108 E HN 0.576 nan 8.360 nan 0.000 0.414 109 I N 1.531 122.023 120.570 -0.130 0.000 2.662 109 I HA 0.382 4.554 4.170 0.003 0.000 0.291 109 I C -0.442 175.590 176.117 -0.142 0.000 1.046 109 I CA -0.774 60.437 61.300 -0.150 0.000 1.361 109 I CB 0.841 38.762 38.000 -0.132 0.000 1.429 109 I HN 0.334 nan 8.210 nan 0.000 0.558 110 I N 4.876 125.357 120.570 -0.149 0.000 2.433 110 I HA 0.454 4.626 4.170 0.003 0.000 0.292 110 I C -0.565 175.501 176.117 -0.085 0.000 1.001 110 I CA -0.503 60.690 61.300 -0.178 0.000 1.119 110 I CB 1.984 39.890 38.000 -0.157 0.000 1.289 110 I HN 0.363 nan 8.210 nan 0.000 0.438 111 V N 5.093 124.950 119.914 -0.095 0.000 2.588 111 V HA 0.800 4.922 4.120 0.003 0.000 0.304 111 V C -0.368 175.677 176.094 -0.082 0.000 1.042 111 V CA -0.427 61.852 62.300 -0.036 0.000 0.877 111 V CB 1.667 33.515 31.823 0.042 0.000 0.996 111 V HN 0.857 nan 8.190 nan 0.000 0.425 112 S N 2.497 118.156 115.700 -0.068 0.000 2.638 112 S HA 0.564 5.035 4.470 0.003 0.000 0.274 112 S C -0.981 173.571 174.600 -0.080 0.000 1.157 112 S CA -0.987 57.160 58.200 -0.089 0.000 0.826 112 S CB 1.584 64.781 63.200 -0.005 0.000 1.139 112 S HN 0.659 nan 8.310 nan 0.000 0.474 113 H N 0.850 119.941 119.070 0.035 0.000 2.899 113 H HA 0.227 4.785 4.556 0.003 0.000 0.303 113 H C -0.396 174.964 175.328 0.053 0.000 1.042 113 H CA -0.132 55.946 56.048 0.051 0.000 1.479 113 H CB 0.702 30.504 29.762 0.067 0.000 1.493 113 H HN 0.461 nan 8.280 nan 0.000 0.534 114 L N 4.418 125.741 121.223 0.167 0.000 2.433 114 L HA 0.114 4.455 4.340 0.003 0.000 0.284 114 L C 0.388 177.328 176.870 0.116 0.000 1.120 114 L CA 0.412 55.321 54.840 0.114 0.000 0.879 114 L CB 0.257 42.368 42.059 0.086 0.000 1.232 114 L HN 0.557 nan 8.230 nan 0.000 0.454 115 T N 2.873 117.487 114.554 0.100 0.000 2.893 115 T HA 0.351 4.703 4.350 0.003 0.000 0.293 115 T C 0.093 174.829 174.700 0.060 0.000 1.027 115 T CA -0.310 61.838 62.100 0.080 0.000 0.988 115 T CB 0.846 69.761 68.868 0.078 0.000 1.043 115 T HN 0.703 nan 8.240 nan 0.000 0.461 116 E N 1.726 121.958 120.200 0.053 0.000 2.494 116 E HA -0.193 4.159 4.350 0.003 0.000 0.249 116 E C -0.121 176.505 176.600 0.042 0.000 1.184 116 E CA 0.512 56.939 56.400 0.046 0.000 0.727 116 E CB -1.775 27.948 29.700 0.037 0.000 1.281 116 E HN 0.585 nan 8.360 nan 0.000 0.405 117 C N 0.518 119.846 119.300 0.047 0.000 2.548 117 C HA 0.194 4.656 4.460 0.003 0.000 0.297 117 C C 0.467 175.484 174.990 0.046 0.000 1.422 117 C CA -0.219 58.820 59.018 0.034 0.000 1.785 117 C CB -0.537 27.217 27.740 0.023 0.000 2.593 117 C HN 0.229 nan 8.230 nan 0.000 0.545 118 T N 2.417 117.013 114.554 0.069 0.000 2.848 118 T HA 0.690 5.041 4.350 0.003 0.000 0.285 118 T C -0.524 174.241 174.700 0.109 0.000 0.995 118 T CA -0.278 61.894 62.100 0.121 0.000 0.970 118 T CB 1.551 70.524 68.868 0.174 0.000 0.976 118 T HN 0.345 nan 8.240 nan 0.000 0.441 119 L N 0.050 121.327 121.223 0.091 0.000 2.333 119 L HA 0.901 5.243 4.340 0.003 0.000 0.263 119 L C -0.440 176.420 176.870 -0.017 0.000 1.014 119 L CA -1.285 53.521 54.840 -0.056 0.000 0.820 119 L CB 1.639 43.606 42.059 -0.153 0.000 1.352 119 L HN 0.718 nan 8.230 nan 0.000 0.421 123 N N 0.559 118.987 118.700 -0.454 0.000 2.758 123 N HA -0.128 4.614 4.740 0.003 0.000 0.248 123 N C -0.544 174.746 175.510 -0.367 0.000 1.076 123 N CA 1.360 54.200 53.050 -0.351 0.000 0.696 123 N CB -1.549 36.900 38.487 -0.063 0.000 0.979 123 N HN 0.516 nan 8.380 nan 0.000 0.550 124 F N -1.803 117.999 119.950 -0.246 0.000 2.410 124 F HA 0.847 5.376 4.527 0.003 0.000 0.324 124 F C -1.926 173.465 175.800 -0.681 0.000 1.093 124 F CA -3.005 54.738 58.000 -0.430 0.000 1.028 124 F CB -0.589 38.173 39.000 -0.396 0.000 1.309 124 F HN -0.154 nan 8.300 nan 0.000 0.499 125 P HA 0.175 nan 4.420 nan 0.000 0.268 125 P C -2.193 175.045 177.300 -0.103 0.000 1.205 125 P CA -0.916 61.956 63.100 -0.378 0.000 0.771 125 P CB 0.230 31.866 31.700 -0.106 0.000 0.858 126 P HA -0.188 nan 4.420 nan 0.000 0.218 126 P C 1.040 178.402 177.300 0.103 0.000 1.146 126 P CA 1.621 64.723 63.100 0.003 0.000 0.813 126 P CB -0.240 31.458 31.700 -0.004 0.000 0.778 127 S N -4.052 111.729 115.700 0.136 0.000 2.593 127 S HA 0.012 4.484 4.470 0.003 0.000 0.217 127 S C 0.548 175.269 174.600 0.202 0.000 0.966 127 S CA -0.337 57.950 58.200 0.145 0.000 0.914 127 S CB -0.966 62.313 63.200 0.131 0.000 0.776 127 S HN -0.049 nan 8.310 nan 0.000 0.523 128 Y N 4.205 124.507 120.300 0.004 0.000 2.526 128 Y HA 0.324 4.875 4.550 0.002 0.000 0.330 128 Y C 1.410 177.221 175.900 -0.147 0.000 1.156 128 Y CA -0.458 57.579 58.100 -0.104 0.000 1.419 128 Y CB 0.344 38.655 38.460 -0.249 0.000 1.250 128 Y HN 0.370 nan 8.280 nan 0.000 0.540 129 T N -0.395 114.054 114.554 -0.175 0.000 2.922 129 T HA 0.234 4.585 4.350 0.003 0.000 0.281 129 T C 0.997 175.565 174.700 -0.220 0.000 1.005 129 T CA -0.764 61.242 62.100 -0.156 0.000 0.982 129 T CB 1.162 69.952 68.868 -0.131 0.000 1.158 129 T HN 0.652 nan 8.240 nan 0.000 0.566 130 Q N -0.309 119.401 119.800 -0.150 0.000 2.096 130 Q HA -0.240 4.101 4.340 0.003 0.000 0.208 130 Q C 2.391 178.298 176.000 -0.156 0.000 0.993 130 Q CA 2.026 57.748 55.803 -0.135 0.000 0.862 130 Q CB -0.293 28.394 28.738 -0.085 0.000 0.915 130 Q HN 0.620 nan 8.270 nan 0.000 0.416 131 R N 1.301 121.708 120.500 -0.154 0.000 2.094 131 R HA -0.174 4.168 4.340 0.003 0.000 0.239 131 R C 1.511 177.674 176.300 -0.228 0.000 1.137 131 R CA 2.368 58.374 56.100 -0.156 0.000 0.943 131 R CB -0.662 29.558 30.300 -0.132 0.000 0.850 131 R HN 0.340 nan 8.270 nan 0.000 0.433 132 N N -0.304 118.175 118.700 -0.369 0.000 2.104 132 N HA -0.124 4.618 4.740 0.003 0.000 0.190 132 N C 1.693 176.939 175.510 -0.440 0.000 1.024 132 N CA 1.891 54.574 53.050 -0.611 0.000 0.853 132 N CB -0.182 37.478 38.487 -1.379 0.000 1.008 132 N HN 0.254 nan 8.380 nan 0.000 0.424 133 I N 0.326 120.703 120.570 -0.323 0.000 2.315 133 I HA -0.194 3.978 4.170 0.003 0.000 0.248 133 I C 2.521 178.576 176.117 -0.102 0.000 1.117 133 I CA 0.770 61.972 61.300 -0.165 0.000 1.404 133 I CB -0.201 37.695 38.000 -0.173 0.000 1.071 133 I HN 0.139 nan 8.210 nan 0.000 0.419 134 R N 1.089 121.523 120.500 -0.111 0.000 2.081 134 R HA -0.190 4.152 4.340 0.003 0.000 0.235 134 R C 1.847 178.108 176.300 -0.065 0.000 1.131 134 R CA 1.793 57.849 56.100 -0.073 0.000 0.960 134 R CB -0.108 30.150 30.300 -0.070 0.000 0.856 134 R HN 0.296 nan 8.270 nan 0.000 0.436 135 D N 0.569 120.913 120.400 -0.093 0.000 2.149 135 D HA -0.197 4.445 4.640 0.003 0.000 0.198 135 D C 1.906 178.186 176.300 -0.033 0.000 0.990 135 D CA 1.005 54.962 54.000 -0.072 0.000 0.839 135 D CB -0.124 40.612 40.800 -0.107 0.000 0.948 135 D HN 0.287 nan 8.370 nan 0.000 0.460 136 L N -0.149 121.062 121.223 -0.020 0.000 2.005 136 L HA -0.168 4.174 4.340 0.003 0.000 0.207 136 L C 2.316 179.197 176.870 0.017 0.000 1.072 136 L CA 0.588 55.442 54.840 0.023 0.000 0.744 136 L CB -0.241 41.854 42.059 0.059 0.000 0.895 136 L HN 0.064 nan 8.230 nan 0.000 0.433 137 L N -0.402 120.824 121.223 0.006 0.000 2.131 137 L HA -0.241 4.101 4.340 0.003 0.000 0.210 137 L C 2.575 179.455 176.870 0.018 0.000 1.092 137 L CA 1.551 56.400 54.840 0.014 0.000 0.759 137 L CB -0.755 41.305 42.059 0.002 0.000 0.903 137 L HN 0.314 nan 8.230 nan 0.000 0.435 138 Q N -0.565 119.237 119.800 0.002 0.000 2.079 138 Q HA -0.225 4.116 4.340 0.003 0.000 0.200 138 Q C 1.634 177.643 176.000 0.016 0.000 0.974 138 Q CA 1.586 57.391 55.803 0.003 0.000 0.840 138 Q CB 0.044 28.775 28.738 -0.012 0.000 0.898 138 Q HN 0.442 nan 8.270 nan 0.000 0.430 139 D N 0.705 121.116 120.400 0.018 0.000 2.172 139 D HA -0.195 4.447 4.640 0.003 0.000 0.196 139 D C 1.581 177.908 176.300 0.045 0.000 0.999 139 D CA 1.571 55.587 54.000 0.027 0.000 0.856 139 D CB -0.169 40.648 40.800 0.027 0.000 0.934 139 D HN 0.614 nan 8.370 nan 0.000 0.453 140 I N -3.697 116.910 120.570 0.063 0.000 3.914 140 I HA 0.227 4.399 4.170 0.003 0.000 0.333 140 I C -0.404 175.801 176.117 0.147 0.000 1.449 140 I CA -0.282 61.090 61.300 0.119 0.000 1.135 140 I CB 0.057 38.134 38.000 0.128 0.000 1.073 140 I HN -0.286 nan 8.210 nan 0.000 0.401 141 N N 1.442 120.187 118.700 0.075 0.000 2.756 141 N HA -0.119 4.623 4.740 0.003 0.000 0.248 141 N C -0.850 174.679 175.510 0.031 0.000 1.062 141 N CA 0.604 53.679 53.050 0.042 0.000 0.696 141 N CB -1.135 37.370 38.487 0.030 0.000 0.946 141 N HN 0.352 nan 8.380 nan 0.000 0.548 142 V N 0.578 120.515 119.914 0.039 0.000 2.487 142 V HA 0.368 4.490 4.120 0.003 0.000 0.298 142 V C 0.673 176.754 176.094 -0.022 0.000 1.028 142 V CA -0.872 61.437 62.300 0.015 0.000 0.860 142 V CB 2.280 34.141 31.823 0.062 0.000 0.991 142 V HN -0.024 nan 8.190 nan 0.000 0.427 143 V N 4.427 124.301 119.914 -0.067 0.000 2.521 143 V HA 0.388 4.510 4.120 0.003 0.000 0.286 143 V C 0.808 176.835 176.094 -0.111 0.000 1.034 143 V CA 0.014 62.254 62.300 -0.099 0.000 1.045 143 V CB 1.375 33.080 31.823 -0.196 0.000 0.974 143 V HN 0.999 nan 8.190 nan 0.000 0.480 144 A N 5.374 128.152 122.820 -0.070 0.000 2.279 144 A HA 0.495 4.817 4.320 0.003 0.000 0.306 144 A C 0.593 178.141 177.584 -0.060 0.000 1.300 144 A CA -0.390 51.613 52.037 -0.056 0.000 0.925 144 A CB 0.508 19.488 19.000 -0.033 0.000 1.152 144 A HN 0.845 nan 8.150 nan 0.000 0.544 145 L N 3.328 124.504 121.223 -0.078 0.000 2.023 145 L HA 0.096 4.438 4.340 0.003 0.000 0.205 145 L C 1.164 178.025 176.870 -0.015 0.000 1.073 145 L CA 2.530 57.335 54.840 -0.059 0.000 0.745 145 L CB -0.167 41.842 42.059 -0.083 0.000 0.900 145 L HN 0.827 nan 8.230 nan 0.000 0.435 146 S N -1.735 113.961 115.700 -0.008 0.000 2.607 146 S HA 0.651 5.123 4.470 0.003 0.000 0.273 146 S C -0.969 173.640 174.600 0.015 0.000 1.148 146 S CA -0.835 57.365 58.200 -0.001 0.000 0.833 146 S CB 1.357 64.552 63.200 -0.008 0.000 1.130 146 S HN 0.053 nan 8.310 nan 0.000 0.470 147 I N 1.206 121.783 120.570 0.011 0.000 2.548 147 I HA 0.452 4.624 4.170 0.003 0.000 0.287 147 I C -0.857 175.279 176.117 0.032 0.000 1.103 147 I CA -0.690 60.629 61.300 0.031 0.000 1.049 147 I CB 2.321 40.321 38.000 -0.001 0.000 1.232 147 I HN 0.595 nan 8.210 nan 0.000 0.429 148 R N 6.200 126.752 120.500 0.085 0.000 2.288 148 R HA 0.608 4.949 4.340 0.003 0.000 0.326 148 R C -0.994 175.363 176.300 0.095 0.000 0.959 148 R CA -0.459 55.687 56.100 0.076 0.000 0.834 148 R CB 1.885 32.243 30.300 0.097 0.000 1.157 148 R HN 0.498 nan 8.270 nan 0.000 0.470 149 L N 5.372 126.617 121.223 0.038 0.000 2.401 149 L HA 0.502 4.844 4.340 0.003 0.000 0.263 149 L C -2.138 174.727 176.870 -0.008 0.000 1.004 149 L CA -1.845 53.011 54.840 0.027 0.000 0.881 149 L CB 1.526 43.584 42.059 -0.001 0.000 1.219 149 L HN 0.515 nan 8.230 nan 0.000 0.441 159 R N 1.363 121.770 120.500 -0.156 0.000 2.679 159 R HA 0.522 4.864 4.340 0.003 0.000 0.269 159 R C -0.778 175.473 176.300 -0.082 0.000 1.076 159 R CA -0.179 55.820 56.100 -0.169 0.000 1.160 159 R CB 0.390 30.627 30.300 -0.105 0.000 1.054 159 R HN 0.315 nan 8.270 nan 0.000 0.507 160 F N -2.008 117.953 119.950 0.018 0.000 2.599 160 F HA 0.808 5.336 4.527 0.002 0.000 0.311 160 F C -1.145 174.776 175.800 0.203 0.000 1.076 160 F CA -1.480 56.559 58.000 0.066 0.000 0.937 160 F CB 1.575 40.539 39.000 -0.059 0.000 1.282 160 F HN 0.751 nan 8.300 nan 0.000 0.460 161 A N 1.472 124.579 122.820 0.478 0.000 2.337 161 A HA 0.733 5.055 4.320 0.003 0.000 0.329 161 A C -2.019 175.698 177.584 0.222 0.000 1.146 161 A CA -0.666 51.563 52.037 0.321 0.000 0.800 161 A CB 0.587 19.733 19.000 0.243 0.000 1.220 161 A HN 0.755 nan 8.150 nan 0.000 0.472 162 Y N 0.761 121.240 120.300 0.298 0.000 2.342 162 Y HA 0.608 5.160 4.550 0.003 0.000 0.334 162 Y C 0.048 176.034 175.900 0.143 0.000 1.067 162 Y CA 0.034 58.282 58.100 0.247 0.000 1.128 162 Y CB 1.603 40.194 38.460 0.218 0.000 1.200 162 Y HN 0.472 nan 8.280 nan 0.000 0.464 163 I N 3.551 124.271 120.570 0.250 0.000 2.499 163 I HA 0.250 4.422 4.170 0.003 0.000 0.288 163 I C -1.241 174.945 176.117 0.115 0.000 1.048 163 I CA -0.793 60.586 61.300 0.132 0.000 1.062 163 I CB 1.781 39.824 38.000 0.072 0.000 1.238 163 I HN 0.475 nan 8.210 nan 0.000 0.426 164 D N 5.413 125.857 120.400 0.074 0.000 2.168 164 D HA 0.548 5.190 4.640 0.003 0.000 0.246 164 D C -0.219 176.076 176.300 -0.009 0.000 1.050 164 D CA -0.062 53.963 54.000 0.042 0.000 0.857 164 D CB 2.158 42.979 40.800 0.036 0.000 1.169 164 D HN 0.275 nan 8.370 nan 0.000 0.453 165 V N -0.545 119.352 119.914 -0.027 0.000 3.240 165 V HA 0.670 4.792 4.120 0.003 0.000 0.306 165 V C 1.102 177.119 176.094 -0.129 0.000 1.227 165 V CA -0.487 61.763 62.300 -0.083 0.000 1.047 165 V CB 1.117 32.908 31.823 -0.055 0.000 1.203 165 V HN 0.596 nan 8.190 nan 0.000 0.471 166 T N -2.195 112.230 114.554 -0.214 0.000 3.023 166 T HA 0.377 4.729 4.350 0.003 0.000 0.253 166 T C 0.519 175.152 174.700 -0.111 0.000 1.038 166 T CA 0.561 62.495 62.100 -0.276 0.000 0.962 166 T CB -0.512 67.899 68.868 -0.763 0.000 1.018 166 T HN 1.597 nan 8.240 nan 0.000 0.521 167 S N -0.554 115.108 115.700 -0.064 0.000 2.550 167 S HA 0.485 4.957 4.470 0.003 0.000 0.270 167 S C 0.400 175.001 174.600 0.001 0.000 1.145 167 S CA -1.089 57.105 58.200 -0.010 0.000 0.852 167 S CB 2.163 65.365 63.200 0.002 0.000 1.119 167 S HN 0.051 nan 8.310 nan 0.000 0.465 168 K N 0.720 121.130 120.400 0.017 0.000 2.059 168 K HA -0.224 4.098 4.320 0.003 0.000 0.212 168 K C 1.839 178.453 176.600 0.024 0.000 1.050 168 K CA 2.082 58.382 56.287 0.022 0.000 0.927 168 K CB -0.352 32.164 32.500 0.027 0.000 0.714 168 K HN 0.712 nan 8.250 nan 0.000 0.447 169 E N 1.794 122.007 120.200 0.022 0.000 2.033 169 E HA -0.219 4.132 4.350 0.003 0.000 0.199 169 E C 1.569 178.201 176.600 0.055 0.000 1.011 169 E CA 1.810 58.228 56.400 0.030 0.000 0.815 169 E CB -0.452 29.251 29.700 0.005 0.000 0.755 169 E HN 0.132 nan 8.360 nan 0.000 0.451 170 D N -0.353 120.062 120.400 0.024 0.000 2.172 170 D HA -0.195 4.447 4.640 0.003 0.000 0.196 170 D C 1.675 178.023 176.300 0.080 0.000 0.999 170 D CA 1.740 55.770 54.000 0.050 0.000 0.856 170 D CB -0.484 40.310 40.800 -0.009 0.000 0.934 170 D HN 0.340 nan 8.370 nan 0.000 0.453 171 A N 0.644 123.487 122.820 0.038 0.000 1.855 171 A HA -0.169 4.152 4.320 0.003 0.000 0.215 171 A C 2.188 179.779 177.584 0.011 0.000 1.191 171 A CA 1.285 53.331 52.037 0.016 0.000 0.613 171 A CB -0.343 18.660 19.000 0.004 0.000 0.829 171 A HN 0.140 nan 8.150 nan 0.000 0.442 172 R N -2.069 118.449 120.500 0.029 0.000 2.073 172 R HA -0.172 4.170 4.340 0.003 0.000 0.234 172 R C 2.187 178.511 176.300 0.040 0.000 1.134 172 R CA 1.739 57.850 56.100 0.018 0.000 0.952 172 R CB -0.694 29.625 30.300 0.032 0.000 0.850 172 R HN 0.664 nan 8.270 nan 0.000 0.433 173 Y N 0.996 121.276 120.300 -0.034 0.000 2.207 173 Y HA -0.317 4.234 4.550 0.002 0.000 0.287 173 Y C 2.548 178.428 175.900 -0.034 0.000 1.156 173 Y CA 1.323 59.406 58.100 -0.028 0.000 1.182 173 Y CB -0.506 37.942 38.460 -0.020 0.000 0.979 173 Y HN 0.154 nan 8.280 nan 0.000 0.521 174 C N -1.213 118.107 119.300 0.033 0.000 2.446 174 C HA -0.091 4.371 4.460 0.003 0.000 0.277 174 C C 2.694 177.608 174.990 -0.126 0.000 1.275 174 C CA 1.245 60.240 59.018 -0.039 0.000 1.727 174 C CB -1.373 26.382 27.740 0.025 0.000 2.010 174 C HN 0.452 nan 8.230 nan 0.000 0.486 175 V N 0.468 120.308 119.914 -0.123 0.000 2.343 175 V HA -0.203 3.919 4.120 0.003 0.000 0.247 175 V C 2.442 178.438 176.094 -0.163 0.000 1.051 175 V CA 2.478 64.684 62.300 -0.157 0.000 1.036 175 V CB -0.781 30.937 31.823 -0.174 0.000 0.654 175 V HN 0.613 nan 8.190 nan 0.000 0.451 176 E N -0.388 119.706 120.200 -0.177 0.000 2.110 176 E HA -0.199 4.153 4.350 0.003 0.000 0.193 176 E C 2.265 178.732 176.600 -0.223 0.000 0.988 176 E CA 0.935 57.225 56.400 -0.183 0.000 0.804 176 E CB 0.075 29.674 29.700 -0.170 0.000 0.745 176 E HN 0.355 nan 8.360 nan 0.000 0.458 177 K N -0.124 120.080 120.400 -0.327 0.000 2.167 177 K HA -0.022 4.299 4.320 0.003 0.000 0.203 177 K C 1.996 178.502 176.600 -0.156 0.000 1.052 177 K CA 0.726 56.843 56.287 -0.283 0.000 0.956 177 K CB 0.081 32.343 32.500 -0.397 0.000 0.735 177 K HN 0.264 nan 8.250 nan 0.000 0.451 178 L N 0.283 121.426 121.223 -0.134 0.000 2.463 178 L HA 0.067 4.409 4.340 0.003 0.000 0.219 178 L C 0.620 177.455 176.870 -0.059 0.000 1.088 178 L CA -0.247 54.549 54.840 -0.073 0.000 0.849 178 L CB -0.157 41.873 42.059 -0.050 0.000 1.012 178 L HN 0.022 nan 8.230 nan 0.000 0.468 179 N N 0.738 119.387 118.700 -0.084 0.000 2.452 179 N HA 0.261 5.002 4.740 0.003 0.000 0.266 179 N C 0.884 176.366 175.510 -0.046 0.000 1.175 179 N CA 1.169 54.176 53.050 -0.071 0.000 0.945 179 N CB 0.756 39.183 38.487 -0.101 0.000 1.063 179 N HN 0.281 nan 8.380 nan 0.000 0.472 180 G N 2.355 111.141 108.800 -0.023 0.000 2.176 180 G HA2 -0.260 3.701 3.960 0.003 0.000 0.232 180 G HA3 -0.260 3.701 3.960 0.003 0.000 0.232 180 G C -0.058 174.840 174.900 -0.004 0.000 0.986 180 G CA 0.017 45.110 45.100 -0.012 0.000 0.643 180 G HN 0.650 nan 8.290 nan 0.000 0.522 181 L N 1.647 122.869 121.223 -0.001 0.000 2.513 181 L HA 0.433 4.775 4.340 0.003 0.000 0.272 181 L C 0.692 177.576 176.870 0.024 0.000 1.187 181 L CA 0.431 55.277 54.840 0.010 0.000 0.895 181 L CB 0.247 42.317 42.059 0.017 0.000 1.147 181 L HN 0.202 nan 8.230 nan 0.000 0.483 182 K N 6.955 127.368 120.400 0.021 0.000 2.285 182 K HA 0.389 4.711 4.320 0.003 0.000 0.286 182 K C -0.882 175.741 176.600 0.038 0.000 1.072 182 K CA -0.018 56.285 56.287 0.027 0.000 0.913 182 K CB 0.554 33.060 32.500 0.010 0.000 1.067 182 K HN 0.516 nan 8.250 nan 0.000 0.479 183 I N 2.904 123.506 120.570 0.054 0.000 2.359 183 I HA 0.068 4.240 4.170 0.003 0.000 0.284 183 I C 0.057 176.226 176.117 0.087 0.000 1.018 183 I CA -0.265 61.067 61.300 0.054 0.000 1.173 183 I CB 1.094 39.092 38.000 -0.004 0.000 1.326 183 I HN 0.703 nan 8.210 nan 0.000 0.462 184 E N 4.286 124.523 120.200 0.062 0.000 2.722 184 E HA -0.273 4.079 4.350 0.003 0.000 0.265 184 E C 1.114 177.686 176.600 -0.047 0.000 1.081 184 E CA 0.637 57.067 56.400 0.050 0.000 0.781 184 E CB -1.210 28.561 29.700 0.119 0.000 1.372 184 E HN 1.212 nan 8.360 nan 0.000 0.423 185 G N -1.196 107.562 108.800 -0.070 0.000 2.175 185 G HA2 -0.349 3.612 3.960 0.003 0.000 0.244 185 G HA3 -0.349 3.612 3.960 0.003 0.000 0.244 185 G C -0.228 174.524 174.900 -0.246 0.000 0.982 185 G CA 0.255 45.250 45.100 -0.175 0.000 0.641 185 G HN 0.264 nan 8.290 nan 0.000 0.527 186 Y N 1.974 122.252 120.300 -0.037 0.000 2.341 186 Y HA 0.548 5.099 4.550 0.002 0.000 0.340 186 Y C 0.994 176.872 175.900 -0.038 0.000 0.997 186 Y CA -0.146 57.927 58.100 -0.046 0.000 1.149 186 Y CB 1.391 39.809 38.460 -0.070 0.000 1.171 186 Y HN 0.025 nan 8.280 nan 0.000 0.494 187 T N 5.677 120.296 114.554 0.108 0.000 2.761 187 T HA 0.200 4.551 4.350 0.003 0.000 0.296 187 T C -0.221 174.519 174.700 0.066 0.000 0.934 187 T CA -0.470 61.666 62.100 0.061 0.000 1.091 187 T CB 0.198 69.084 68.868 0.031 0.000 0.896 187 T HN 0.336 nan 8.240 nan 0.000 0.515 188 L N 5.780 127.035 121.223 0.053 0.000 2.410 188 L HA 0.363 4.704 4.340 0.003 0.000 0.273 188 L C -0.495 176.399 176.870 0.040 0.000 1.152 188 L CA 0.210 55.082 54.840 0.054 0.000 0.855 188 L CB 0.560 42.657 42.059 0.064 0.000 1.129 188 L HN 0.395 nan 8.230 nan 0.000 0.463 189 V N 4.144 124.096 119.914 0.063 0.000 2.459 189 V HA 0.711 4.832 4.120 0.003 0.000 0.295 189 V C -0.183 175.923 176.094 0.019 0.000 1.029 189 V CA -0.434 61.907 62.300 0.068 0.000 0.874 189 V CB 1.778 33.696 31.823 0.160 0.000 0.985 189 V HN 0.927 nan 8.190 nan 0.000 0.438 190 T N 4.198 118.629 114.554 -0.205 0.000 2.956 190 T HA 0.638 4.990 4.350 0.003 0.000 0.312 190 T C -1.068 173.169 174.700 -0.772 0.000 1.151 190 T CA -1.061 60.728 62.100 -0.519 0.000 1.024 190 T CB 2.263 70.950 68.868 -0.301 0.000 1.140 190 T HN 0.508 nan 8.240 nan 0.000 0.473 191 K N 1.156 120.757 120.400 -1.331 0.000 2.508 191 K HA 0.569 4.891 4.320 0.003 0.000 0.260 191 K C -0.711 175.418 176.600 -0.785 0.000 0.949 191 K CA -0.825 54.919 56.287 -0.905 0.000 0.834 191 K CB 2.651 34.689 32.500 -0.770 0.000 1.365 191 K HN 0.422 nan 8.250 nan 0.000 0.437 192 V N 1.417 121.104 119.914 -0.377 0.000 2.763 192 V HA -0.025 4.096 4.120 0.003 0.000 0.306 192 V C 1.116 177.137 176.094 -0.122 0.000 1.059 192 V CA 0.215 62.395 62.300 -0.201 0.000 1.138 192 V CB 1.234 33.003 31.823 -0.090 0.000 0.940 192 V HN 0.804 nan 8.190 nan 0.000 0.489 193 S N 2.880 118.601 115.700 0.034 0.000 2.584 193 S HA 0.114 4.586 4.470 0.003 0.000 0.270 193 S C 0.068 174.766 174.600 0.163 0.000 1.346 193 S CA -0.356 57.986 58.200 0.236 0.000 1.018 193 S CB 0.155 63.565 63.200 0.349 0.000 0.899 193 S HN 0.833 nan 8.310 nan 0.000 0.542 194 N N 2.910 121.726 118.700 0.193 0.000 2.573 194 N HA 0.470 5.212 4.740 0.003 0.000 0.262 194 N C -2.563 173.006 175.510 0.098 0.000 1.029 194 N CA -1.803 51.318 53.050 0.119 0.000 0.882 194 N CB 1.268 39.821 38.487 0.110 0.000 1.204 194 N HN 0.372 nan 8.380 nan 0.000 0.519 195 P HA 0.177 nan 4.420 nan 0.000 0.274 195 P C -0.393 176.932 177.300 0.040 0.000 1.264 195 P CA -0.287 62.845 63.100 0.054 0.000 0.795 195 P CB 1.514 33.239 31.700 0.042 0.000 1.064 207 L N 1.579 122.803 121.223 0.002 0.000 2.362 207 L HA 0.157 4.498 4.340 0.003 0.000 0.219 207 L C 1.213 178.092 176.870 0.015 0.000 1.134 207 L CA 0.920 55.763 54.840 0.006 0.000 0.807 207 L CB -0.274 41.778 42.059 -0.013 0.000 0.927 207 L HN 0.412 nan 8.230 nan 0.000 0.447 208 E N 0.536 120.742 120.200 0.010 0.000 2.498 208 E HA 0.064 4.416 4.350 0.003 0.000 0.252 208 E C 1.047 177.660 176.600 0.021 0.000 1.025 208 E CA 0.664 57.072 56.400 0.013 0.000 0.938 208 E CB 0.156 29.861 29.700 0.008 0.000 0.947 208 E HN 0.338 nan 8.360 nan 0.000 0.478 209 G N 4.731 113.546 108.800 0.025 0.000 2.159 209 G HA2 -0.312 3.650 3.960 0.003 0.000 0.256 209 G HA3 -0.312 3.650 3.960 0.003 0.000 0.256 209 G C 0.858 175.776 174.900 0.031 0.000 0.977 209 G CA 0.450 45.565 45.100 0.025 0.000 0.652 209 G HN 0.652 nan 8.290 nan 0.000 0.531 210 R N -0.179 120.351 120.500 0.051 0.000 2.344 210 R HA 0.215 4.557 4.340 0.003 0.000 0.209 210 R C 0.652 177.044 176.300 0.154 0.000 0.886 210 R CA -0.004 56.152 56.100 0.094 0.000 1.040 210 R CB 0.712 31.065 30.300 0.089 0.000 1.114 210 R HN 0.497 nan 8.270 nan 0.000 0.547 211 E N 1.936 122.198 120.200 0.104 0.000 2.191 211 E HA 0.304 4.655 4.350 0.003 0.000 0.278 211 E C -0.557 176.114 176.600 0.119 0.000 0.972 211 E CA -0.414 56.052 56.400 0.110 0.000 0.804 211 E CB 1.136 30.870 29.700 0.058 0.000 1.110 211 E HN 0.096 nan 8.360 nan 0.000 0.394 215 R N 2.670 123.129 120.500 -0.069 0.000 2.893 215 R HA 0.556 4.898 4.340 0.003 0.000 0.245 215 R C 0.516 176.807 176.300 -0.016 0.000 1.192 215 R CA -1.219 54.846 56.100 -0.058 0.000 1.077 215 R CB 0.705 30.979 30.300 -0.044 0.000 1.253 215 R HN 0.687 nan 8.270 nan 0.000 0.505 216 N N -0.397 118.299 118.700 -0.006 0.000 2.741 216 N HA -0.169 4.572 4.740 0.003 0.000 0.251 216 N C -1.155 174.365 175.510 0.016 0.000 1.112 216 N CA 0.453 53.511 53.050 0.013 0.000 0.750 216 N CB -1.048 37.450 38.487 0.018 0.000 1.119 216 N HN 0.439 nan 8.380 nan 0.000 0.561 217 L N 0.395 121.623 121.223 0.007 0.000 2.417 217 L HA 0.313 4.655 4.340 0.003 0.000 0.268 217 L C 1.217 178.093 176.870 0.010 0.000 1.158 217 L CA -0.074 54.773 54.840 0.011 0.000 0.819 217 L CB 1.017 43.078 42.059 0.003 0.000 1.112 217 L HN 0.327 nan 8.230 nan 0.000 0.458 218 S N -0.087 115.618 115.700 0.009 0.000 2.707 218 S HA 0.246 4.718 4.470 0.003 0.000 0.276 218 S C 1.003 175.602 174.600 -0.002 0.000 1.179 218 S CA -0.492 57.710 58.200 0.002 0.000 0.992 218 S CB 1.418 64.618 63.200 -0.000 0.000 1.030 218 S HN 0.625 nan 8.310 nan 0.000 0.554 219 T N 1.544 116.092 114.554 -0.010 0.000 2.665 219 T HA -0.146 4.205 4.350 0.003 0.000 0.268 219 T C 1.536 176.233 174.700 -0.005 0.000 1.035 219 T CA 2.332 64.425 62.100 -0.011 0.000 1.151 219 T CB -0.721 68.135 68.868 -0.019 0.000 0.862 219 T HN 0.759 nan 8.240 nan 0.000 0.438 220 E N 0.896 121.093 120.200 -0.005 0.000 2.085 220 E HA -0.041 4.311 4.350 0.003 0.000 0.194 220 E C 2.068 178.672 176.600 0.006 0.000 0.994 220 E CA 0.881 57.280 56.400 -0.001 0.000 0.801 220 E CB -0.386 29.313 29.700 -0.002 0.000 0.743 220 E HN 0.461 nan 8.360 nan 0.000 0.453 221 L N -0.147 121.082 121.223 0.009 0.000 2.418 221 L HA 0.031 4.373 4.340 0.003 0.000 0.218 221 L C 0.632 177.515 176.870 0.021 0.000 1.125 221 L CA -0.269 54.583 54.840 0.020 0.000 0.835 221 L CB -0.022 42.053 42.059 0.026 0.000 0.953 221 L HN 0.111 nan 8.230 nan 0.000 0.454 222 L N 1.695 122.924 121.223 0.010 0.000 2.400 222 L HA 0.114 4.456 4.340 0.003 0.000 0.262 222 L C -0.497 176.377 176.870 0.007 0.000 1.309 222 L CA 0.583 55.426 54.840 0.004 0.000 1.186 222 L CB -1.061 40.996 42.059 -0.003 0.000 1.375 222 L HN 0.062 nan 8.230 nan 0.000 0.433 223 D N -0.361 120.048 120.400 0.015 0.000 2.736 223 D HA 0.127 4.769 4.640 0.003 0.000 0.243 223 D C 0.985 177.298 176.300 0.020 0.000 1.304 223 D CA -0.392 53.617 54.000 0.015 0.000 0.934 223 D CB 1.287 42.096 40.800 0.016 0.000 1.382 223 D HN 0.297 nan 8.370 nan 0.000 0.571 224 E N 3.442 123.649 120.200 0.012 0.000 2.136 224 E HA -0.362 3.989 4.350 0.003 0.000 0.208 224 E C 0.827 177.438 176.600 0.019 0.000 1.035 224 E CA 2.013 58.418 56.400 0.009 0.000 0.838 224 E CB -0.091 29.610 29.700 0.003 0.000 0.748 224 E HN 0.477 nan 8.360 nan 0.000 0.459 225 N N -0.475 118.237 118.700 0.019 0.000 2.109 225 N HA -0.093 4.649 4.740 0.003 0.000 0.188 225 N C 1.769 177.300 175.510 0.035 0.000 1.034 225 N CA 1.231 54.294 53.050 0.022 0.000 0.846 225 N CB -0.496 38.000 38.487 0.014 0.000 1.010 225 N HN 0.304 nan 8.380 nan 0.000 0.425 226 L N 1.318 122.564 121.223 0.037 0.000 2.187 226 L HA -0.034 4.308 4.340 0.003 0.000 0.213 226 L C 1.914 178.837 176.870 0.088 0.000 1.100 226 L CA 1.225 56.092 54.840 0.045 0.000 0.765 226 L CB -0.481 41.599 42.059 0.036 0.000 0.904 226 L HN 0.145 nan 8.230 nan 0.000 0.437 227 L N -1.005 120.288 121.223 0.115 0.000 2.044 227 L HA -0.158 4.184 4.340 0.003 0.000 0.205 227 L C 2.767 179.794 176.870 0.262 0.000 1.075 227 L CA 1.430 56.406 54.840 0.226 0.000 0.747 227 L CB -0.519 41.624 42.059 0.140 0.000 0.903 227 L HN 0.264 nan 8.230 nan 0.000 0.435 228 R N 0.569 121.145 120.500 0.126 0.000 2.097 228 R HA -0.219 4.122 4.340 0.003 0.000 0.236 228 R C 2.175 178.537 176.300 0.102 0.000 1.135 228 R CA 2.019 58.175 56.100 0.094 0.000 0.934 228 R CB -0.180 30.142 30.300 0.037 0.000 0.846 228 R HN 0.368 nan 8.270 nan 0.000 0.431 229 E N -0.373 119.866 120.200 0.064 0.000 2.085 229 E HA -0.178 4.174 4.350 0.003 0.000 0.194 229 E C 2.086 178.688 176.600 0.003 0.000 0.994 229 E CA 1.573 57.988 56.400 0.025 0.000 0.801 229 E CB -0.090 29.616 29.700 0.009 0.000 0.743 229 E HN 0.279 nan 8.360 nan 0.000 0.453 230 S N -0.504 115.211 115.700 0.024 0.000 2.428 230 S HA -0.030 4.442 4.470 0.003 0.000 0.230 230 S C 1.244 175.725 174.600 -0.198 0.000 1.014 230 S CA 0.757 58.896 58.200 -0.102 0.000 0.957 230 S CB 0.025 63.146 63.200 -0.132 0.000 0.784 230 S HN 0.185 nan 8.310 nan 0.000 0.499 231 F N 1.143 121.154 119.950 0.102 0.000 2.720 231 F HA 0.202 4.731 4.527 0.003 0.000 0.301 231 F C 1.982 177.914 175.800 0.221 0.000 1.103 231 F CA -0.073 58.098 58.000 0.285 0.000 1.291 231 F CB 0.006 39.224 39.000 0.362 0.000 1.086 231 F HN 0.230 nan 8.300 nan 0.000 0.592 232 E N -0.020 120.304 120.200 0.206 0.000 2.338 232 E HA -0.089 4.262 4.350 0.003 0.000 0.197 232 E C 2.265 178.916 176.600 0.085 0.000 1.007 232 E CA 1.079 57.575 56.400 0.160 0.000 0.849 232 E CB -0.623 29.125 29.700 0.081 0.000 0.774 232 E HN 0.342 nan 8.360 nan 0.000 0.506 233 G N 0.364 109.084 108.800 -0.133 0.000 2.559 233 G HA2 -0.167 3.794 3.960 0.003 0.000 0.216 233 G HA3 -0.167 3.794 3.960 0.003 0.000 0.216 233 G C 0.767 175.580 174.900 -0.145 0.000 1.126 233 G CA 0.193 45.154 45.100 -0.230 0.000 0.778 233 G HN 0.235 nan 8.290 nan 0.000 0.543 234 F N 0.792 120.850 119.950 0.179 0.000 2.789 234 F HA 0.411 4.940 4.527 0.002 0.000 0.300 234 F C 1.531 177.300 175.800 -0.051 0.000 1.132 234 F CA 0.190 58.193 58.000 0.004 0.000 1.404 234 F CB 0.204 39.147 39.000 -0.096 0.000 1.114 234 F HN 0.306 nan 8.300 nan 0.000 0.584 235 G N -0.823 108.177 108.800 0.333 0.000 2.340 235 G HA2 0.042 4.003 3.960 0.003 0.000 0.527 235 G HA3 0.042 4.003 3.960 0.003 0.000 0.527 235 G C -0.862 174.276 174.900 0.396 0.000 1.381 235 G CA -1.184 44.095 45.100 0.299 0.000 1.001 235 G HN -0.069 nan 8.290 nan 0.000 0.626 236 S N -0.431 115.441 115.700 0.287 0.000 2.549 236 S HA 0.389 4.861 4.470 0.003 0.000 0.286 236 S C 0.680 175.384 174.600 0.175 0.000 1.314 236 S CA 0.106 58.426 58.200 0.199 0.000 1.062 236 S CB 0.419 63.700 63.200 0.135 0.000 0.865 236 S HN 0.572 nan 8.310 nan 0.000 0.498 237 I N 2.577 123.148 120.570 0.003 0.000 2.321 237 I HA 0.207 4.379 4.170 0.003 0.000 0.291 237 I C 1.429 177.471 176.117 -0.126 0.000 0.998 237 I CA -0.213 60.953 61.300 -0.223 0.000 1.227 237 I CB 1.154 38.985 38.000 -0.282 0.000 1.368 237 I HN 0.740 nan 8.210 nan 0.000 0.466 238 E N 4.905 125.030 120.200 -0.126 0.000 2.051 238 E HA -0.014 4.337 4.350 0.003 0.000 0.189 238 E C 0.471 177.024 176.600 -0.077 0.000 0.979 238 E CA 0.986 57.348 56.400 -0.064 0.000 0.803 238 E CB 0.531 30.212 29.700 -0.031 0.000 0.761 238 E HN 0.485 nan 8.360 nan 0.000 0.451 239 K N -0.135 120.196 120.400 -0.114 0.000 2.546 239 K HA 0.414 4.735 4.320 0.003 0.000 0.264 239 K C -1.803 174.729 176.600 -0.112 0.000 0.937 239 K CA -0.456 55.779 56.287 -0.086 0.000 0.833 239 K CB 1.498 33.965 32.500 -0.055 0.000 1.378 239 K HN -0.093 nan 8.250 nan 0.000 0.432 240 I N 2.812 123.335 120.570 -0.077 0.000 2.447 240 I HA 0.310 4.482 4.170 0.003 0.000 0.287 240 I C -1.003 175.105 176.117 -0.016 0.000 1.023 240 I CA -0.906 60.352 61.300 -0.069 0.000 1.083 240 I CB 1.913 39.867 38.000 -0.076 0.000 1.245 240 I HN 0.491 nan 8.210 nan 0.000 0.434 241 N N 7.700 126.418 118.700 0.030 0.000 2.442 241 N HA 0.557 5.299 4.740 0.003 0.000 0.274 241 N C -1.469 174.111 175.510 0.117 0.000 1.002 241 N CA -0.309 52.790 53.050 0.083 0.000 0.910 241 N CB 1.394 39.952 38.487 0.118 0.000 1.244 241 N HN 0.491 nan 8.380 nan 0.000 0.492 242 I N 4.121 124.734 120.570 0.072 0.000 2.411 242 I HA 0.353 4.525 4.170 0.003 0.000 0.284 242 I C -1.996 174.162 176.117 0.069 0.000 1.012 242 I CA -2.058 59.273 61.300 0.052 0.000 1.119 242 I CB 1.933 39.940 38.000 0.011 0.000 1.261 242 I HN 0.378 nan 8.210 nan 0.000 0.448 243 P HA 0.102 nan 4.420 nan 0.000 0.263 243 P C -0.196 177.134 177.300 0.050 0.000 1.195 243 P CA -0.149 63.007 63.100 0.093 0.000 0.762 243 P CB 0.569 32.349 31.700 0.134 0.000 0.799 244 A N 3.618 126.462 122.820 0.039 0.000 2.507 244 A HA 0.429 4.751 4.320 0.003 0.000 0.235 244 A C 1.213 178.811 177.584 0.022 0.000 1.070 244 A CA 0.375 52.427 52.037 0.025 0.000 0.768 244 A CB -0.882 18.130 19.000 0.020 0.000 1.011 244 A HN 0.908 nan 8.150 nan 0.000 0.502 245 G N 1.170 109.979 108.800 0.016 0.000 2.354 245 G HA2 -0.211 3.751 3.960 0.003 0.000 0.278 245 G HA3 -0.211 3.751 3.960 0.003 0.000 0.278 245 G C 0.170 175.079 174.900 0.015 0.000 0.953 245 G CA 0.674 45.781 45.100 0.013 0.000 1.346 245 G HN 0.885 nan 8.290 nan 0.000 0.467 246 Q N -0.439 119.368 119.800 0.012 0.000 2.247 246 Q HA 0.071 4.412 4.340 0.003 0.000 0.211 246 Q C 1.454 177.457 176.000 0.006 0.000 0.861 246 Q CA -0.244 55.567 55.803 0.013 0.000 0.949 246 Q CB 0.462 29.207 28.738 0.012 0.000 1.115 246 Q HN 0.563 nan 8.270 nan 0.000 0.507 252 N N 1.296 120.053 118.700 0.095 0.000 2.708 252 N HA -0.273 4.469 4.740 0.003 0.000 0.249 252 N C 0.560 176.123 175.510 0.088 0.000 1.097 252 N CA 1.238 54.334 53.050 0.075 0.000 0.710 252 N CB -0.863 37.669 38.487 0.076 0.000 1.032 252 N HN 0.527 nan 8.380 nan 0.000 0.551 253 N N -0.345 118.412 118.700 0.095 0.000 2.171 253 N HA 0.118 4.860 4.740 0.003 0.000 0.212 253 N C -0.203 175.322 175.510 0.026 0.000 1.184 253 N CA -0.117 52.974 53.050 0.069 0.000 0.888 253 N CB 0.304 38.850 38.487 0.098 0.000 1.038 253 N HN 0.261 nan 8.380 nan 0.000 0.517 254 C N 1.209 120.519 119.300 0.017 0.000 2.608 254 C HA 0.218 4.679 4.460 0.003 0.000 0.407 254 C C 1.242 176.201 174.990 -0.052 0.000 1.322 254 C CA -0.979 58.032 59.018 -0.012 0.000 1.778 254 C CB -1.615 26.119 27.740 -0.009 0.000 2.654 254 C HN 0.600 nan 8.230 nan 0.000 0.622 255 C N 1.121 120.362 119.300 -0.097 0.000 3.241 255 C HA 1.003 5.465 4.460 0.003 0.000 0.312 255 C C -0.420 174.411 174.990 -0.265 0.000 1.350 255 C CA -0.382 58.517 59.018 -0.199 0.000 1.415 255 C CB 0.922 28.494 27.740 -0.280 0.000 1.770 255 C HN 1.385 nan 8.230 nan 0.000 0.466 256 A N 0.737 123.330 122.820 -0.378 0.000 2.515 256 A HA 0.933 5.255 4.320 0.003 0.000 0.298 256 A C -1.294 175.977 177.584 -0.522 0.000 1.059 256 A CA -0.396 51.441 52.037 -0.334 0.000 0.698 256 A CB 0.877 19.775 19.000 -0.169 0.000 1.289 256 A HN 0.836 nan 8.150 nan 0.000 0.404 260 F N 1.333 121.276 119.950 -0.010 0.000 2.432 260 F HA 0.482 5.011 4.527 0.003 0.000 0.329 260 F C 1.607 177.409 175.800 0.004 0.000 1.076 260 F CA -0.342 57.659 58.000 0.001 0.000 1.018 260 F CB 1.748 40.745 39.000 -0.004 0.000 1.201 260 F HN 0.634 nan 8.300 nan 0.000 0.489 261 E N 0.437 120.768 120.200 0.219 0.000 2.209 261 E HA -0.202 4.150 4.350 0.003 0.000 0.196 261 E C -0.326 176.342 176.600 0.114 0.000 0.993 261 E CA 1.136 57.614 56.400 0.130 0.000 0.819 261 E CB -0.073 29.692 29.700 0.109 0.000 0.745 261 E HN 0.582 nan 8.360 nan 0.000 0.477 262 N N -2.029 116.749 118.700 0.129 0.000 2.396 262 N HA 0.081 4.823 4.740 0.003 0.000 0.275 262 N C -0.285 175.233 175.510 0.013 0.000 1.218 262 N CA -0.740 52.348 53.050 0.064 0.000 0.812 262 N CB 1.012 39.527 38.487 0.046 0.000 1.592 262 N HN -0.306 nan 8.380 nan 0.000 0.480 263 K N -0.149 120.258 120.400 0.012 0.000 2.097 263 K HA -0.115 4.206 4.320 0.003 0.000 0.206 263 K C 0.073 176.629 176.600 -0.073 0.000 1.049 263 K CA 1.439 57.718 56.287 -0.013 0.000 0.933 263 K CB -0.190 32.327 32.500 0.028 0.000 0.717 263 K HN 0.508 nan 8.250 nan 0.000 0.442 264 D N 1.047 121.420 120.400 -0.045 0.000 2.133 264 D HA -0.125 4.517 4.640 0.003 0.000 0.195 264 D C 1.985 177.980 176.300 -0.508 0.000 0.997 264 D CA 1.238 55.149 54.000 -0.148 0.000 0.840 264 D CB -0.181 40.602 40.800 -0.029 0.000 0.947 264 D HN 0.025 nan 8.370 nan 0.000 0.452 265 S N 0.108 115.530 115.700 -0.463 0.000 2.348 265 S HA -0.163 4.309 4.470 0.003 0.000 0.221 265 S C 2.119 176.042 174.600 -1.129 0.000 1.033 265 S CA 1.190 58.954 58.200 -0.726 0.000 1.010 265 S CB -0.442 62.470 63.200 -0.481 0.000 0.891 265 S HN 0.390 nan 8.310 nan 0.000 0.442 266 A N 1.993 124.232 122.820 -0.968 0.000 1.892 266 A HA -0.210 4.112 4.320 0.003 0.000 0.218 266 A C 2.086 179.398 177.584 -0.453 0.000 1.188 266 A CA 1.623 53.249 52.037 -0.684 0.000 0.631 266 A CB -0.642 18.250 19.000 -0.180 0.000 0.822 266 A HN 0.387 nan 8.150 nan 0.000 0.447 267 E N -0.337 119.667 120.200 -0.327 0.000 2.085 267 E HA -0.199 4.153 4.350 0.003 0.000 0.194 267 E C 2.265 178.679 176.600 -0.310 0.000 0.994 267 E CA 1.206 57.505 56.400 -0.169 0.000 0.801 267 E CB -0.343 29.408 29.700 0.086 0.000 0.743 267 E HN 0.621 nan 8.360 nan 0.000 0.453 268 R N 0.236 120.343 120.500 -0.655 0.000 2.081 268 R HA -0.068 4.273 4.340 0.003 0.000 0.235 268 R C 2.323 178.060 176.300 -0.939 0.000 1.131 268 R CA 1.157 56.775 56.100 -0.805 0.000 0.960 268 R CB -0.320 29.402 30.300 -0.962 0.000 0.856 268 R HN 0.091 nan 8.270 nan 0.000 0.436 269 A N 1.203 123.404 122.820 -1.033 0.000 2.070 269 A HA -0.104 4.218 4.320 0.003 0.000 0.220 269 A C 2.091 179.401 177.584 -0.456 0.000 1.159 269 A CA 0.977 52.406 52.037 -1.013 0.000 0.656 269 A CB -0.500 18.339 19.000 -0.268 0.000 0.800 269 A HN 0.204 nan 8.150 nan 0.000 0.453 270 L N -0.514 120.520 121.223 -0.316 0.000 2.261 270 L HA -0.201 4.140 4.340 0.003 0.000 0.216 270 L C 1.598 178.383 176.870 -0.141 0.000 1.114 270 L CA 0.496 55.249 54.840 -0.144 0.000 0.777 270 L CB -0.760 41.247 42.059 -0.086 0.000 0.910 270 L HN 0.547 nan 8.230 nan 0.000 0.440 274 R N -0.247 120.264 120.500 0.018 0.000 3.641 274 R HA -0.150 4.192 4.340 0.003 0.000 0.286 274 R C -0.805 175.502 176.300 0.011 0.000 1.153 274 R CA 1.268 57.375 56.100 0.012 0.000 0.775 274 R CB -2.403 27.901 30.300 0.006 0.000 1.215 274 R HN 0.698 nan 8.270 nan 0.000 0.474 275 S N -0.442 115.267 115.700 0.015 0.000 2.621 275 S HA 0.612 5.084 4.470 0.003 0.000 0.302 275 S C -0.109 174.495 174.600 0.007 0.000 1.093 275 S CA -1.109 57.096 58.200 0.009 0.000 1.017 275 S CB 2.337 65.541 63.200 0.007 0.000 1.077 275 S HN 0.193 nan 8.310 nan 0.000 0.517 276 L N 2.290 123.513 121.223 0.001 0.000 2.313 276 L HA 0.614 4.956 4.340 0.003 0.000 0.282 276 L C -0.969 175.898 176.870 -0.006 0.000 1.092 276 L CA -0.306 54.534 54.840 -0.001 0.000 0.831 276 L CB 0.683 42.739 42.059 -0.004 0.000 1.159 276 L HN 0.749 nan 8.230 nan 0.000 0.442 277 L N 6.918 128.142 121.223 0.002 0.000 2.377 277 L HA 0.775 5.117 4.340 0.003 0.000 0.270 277 L C 0.451 177.325 176.870 0.005 0.000 0.991 277 L CA 0.843 55.682 54.840 -0.001 0.000 0.851 277 L CB 0.742 42.809 42.059 0.013 0.000 1.218 277 L HN 0.858 nan 8.230 nan 0.000 0.420 278 G N 4.725 113.524 108.800 -0.001 0.000 2.595 278 G HA2 -0.417 3.545 3.960 0.003 0.000 0.297 278 G HA3 -0.417 3.545 3.960 0.003 0.000 0.297 278 G C 0.418 175.319 174.900 0.000 0.000 1.181 278 G CA 0.601 45.701 45.100 0.000 0.000 0.963 278 G HN 1.209 nan 8.290 nan 0.000 0.541 279 N N 0.932 119.634 118.700 0.003 0.000 2.234 279 N HA 0.280 5.022 4.740 0.003 0.000 0.227 279 N C 0.535 176.048 175.510 0.005 0.000 1.151 279 N CA 0.168 53.219 53.050 0.002 0.000 0.865 279 N CB 0.421 38.908 38.487 0.001 0.000 1.066 279 N HN 0.762 nan 8.380 nan 0.000 0.515 280 R N -0.004 120.502 120.500 0.009 0.000 2.744 280 R HA 0.251 4.593 4.340 0.003 0.000 0.279 280 R C -1.094 175.215 176.300 0.015 0.000 0.977 280 R CA -0.706 55.402 56.100 0.013 0.000 0.906 280 R CB 2.185 32.495 30.300 0.017 0.000 1.197 280 R HN 0.229 nan 8.270 nan 0.000 0.463 281 E N 4.021 124.230 120.200 0.015 0.000 2.217 281 E HA 0.124 4.475 4.350 0.003 0.000 0.279 281 E C -0.156 176.458 176.600 0.023 0.000 1.068 281 E CA -0.366 56.044 56.400 0.016 0.000 0.882 281 E CB 0.454 30.162 29.700 0.013 0.000 1.039 281 E HN 0.405 nan 8.360 nan 0.000 0.418 282 I N 1.053 121.642 120.570 0.032 0.000 2.713 282 I HA 0.416 4.587 4.170 0.003 0.000 0.300 282 I C 0.037 176.179 176.117 0.041 0.000 1.009 282 I CA -0.735 60.592 61.300 0.045 0.000 1.305 282 I CB 1.800 39.847 38.000 0.078 0.000 1.430 282 I HN 0.251 nan 8.210 nan 0.000 0.546 283 S N 3.449 119.171 115.700 0.036 0.000 2.472 283 S HA 0.737 5.209 4.470 0.003 0.000 0.303 283 S C -0.751 173.870 174.600 0.036 0.000 1.099 283 S CA -0.494 57.722 58.200 0.028 0.000 1.077 283 S CB 1.188 64.395 63.200 0.011 0.000 1.031 283 S HN 0.515 nan 8.310 nan 0.000 0.487 284 V N 4.153 124.091 119.914 0.040 0.000 2.686 284 V HA 0.798 4.919 4.120 0.003 0.000 0.306 284 V C -0.413 175.694 176.094 0.022 0.000 1.065 284 V CA -0.610 61.717 62.300 0.046 0.000 0.894 284 V CB 1.659 33.544 31.823 0.104 0.000 1.004 284 V HN 1.038 nan 8.190 nan 0.000 0.424 285 S N 3.732 119.442 115.700 0.016 0.000 2.656 285 S HA 0.714 5.185 4.470 0.003 0.000 0.273 285 S C -1.008 173.609 174.600 0.029 0.000 1.168 285 S CA -0.989 57.221 58.200 0.017 0.000 0.817 285 S CB 1.384 64.595 63.200 0.018 0.000 1.146 285 S HN 0.512 nan 8.310 nan 0.000 0.475 286 L N 1.865 123.104 121.223 0.027 0.000 2.462 286 L HA 0.424 4.766 4.340 0.003 0.000 0.272 286 L C 1.113 178.019 176.870 0.060 0.000 1.166 286 L CA -0.283 54.580 54.840 0.039 0.000 0.880 286 L CB 0.369 42.443 42.059 0.026 0.000 1.142 286 L HN 0.996 nan 8.230 nan 0.000 0.473 287 A N 3.845 126.717 122.820 0.086 0.000 2.466 287 A HA 0.125 4.447 4.320 0.003 0.000 0.238 287 A C -0.055 177.563 177.584 0.057 0.000 1.074 287 A CA -0.609 51.495 52.037 0.111 0.000 0.774 287 A CB 0.083 19.160 19.000 0.129 0.000 1.015 287 A HN 0.723 nan 8.150 nan 0.000 0.498 288 D N 1.045 121.475 120.400 0.049 0.000 2.368 288 D HA 0.225 4.867 4.640 0.003 0.000 0.240 288 D C 0.142 176.441 176.300 -0.002 0.000 1.169 288 D CA 0.215 54.227 54.000 0.020 0.000 0.906 288 D CB 0.550 41.360 40.800 0.017 0.000 1.187 288 D HN 0.547 nan 8.370 nan 0.000 0.435 289 K N 0.852 121.249 120.400 -0.005 0.000 2.298 289 K HA 0.201 4.522 4.320 0.003 0.000 0.280 289 K C -0.003 176.581 176.600 -0.026 0.000 1.032 289 K CA -0.789 55.488 56.287 -0.016 0.000 0.958 289 K CB 0.880 33.374 32.500 -0.009 0.000 0.978 289 K HN 0.040 nan 8.250 nan 0.000 0.472 290 K N 3.214 123.589 120.400 -0.040 0.000 2.412 290 K HA 0.150 4.472 4.320 0.003 0.000 0.281 290 K C -1.727 174.855 176.600 -0.031 0.000 1.027 290 K CA -1.180 55.079 56.287 -0.047 0.000 0.989 290 K CB -0.487 31.974 32.500 -0.064 0.000 0.935 290 K HN 0.573 nan 8.250 nan 0.000 0.475 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 291 P CB 0.000 31.690 31.700 -0.017 0.000 0.726