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_D 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 0.000 174.836 174.700 0.227 0.000 1.109 41 T CA 0.000 62.240 62.100 0.234 0.000 1.349 41 T CB 0.000 69.003 68.868 0.225 0.000 0.612 42 T N 1.914 116.583 114.554 0.193 0.000 2.885 42 T HA 0.798 5.149 4.350 0.002 0.000 0.285 42 T C -0.975 173.785 174.700 0.100 0.000 1.019 42 T CA -0.628 61.554 62.100 0.137 0.000 1.010 42 T CB 2.561 71.497 68.868 0.114 0.000 1.022 42 T HN 0.205 nan 8.240 nan 0.000 0.466 43 V N 2.741 122.683 119.914 0.047 0.000 2.733 43 V HA 0.479 4.601 4.120 0.002 0.000 0.306 43 V C -0.783 175.302 176.094 -0.014 0.000 1.084 43 V CA -0.901 61.395 62.300 -0.006 0.000 0.905 43 V CB 2.180 34.009 31.823 0.009 0.000 1.010 43 V HN 0.782 nan 8.190 nan 0.000 0.424 44 L N 5.339 126.569 121.223 0.011 0.000 2.295 44 L HA 0.732 5.073 4.340 0.002 0.000 0.285 44 L C -0.961 175.943 176.870 0.058 0.000 1.035 44 L CA -0.431 54.440 54.840 0.051 0.000 0.806 44 L CB 1.654 43.765 42.059 0.086 0.000 1.214 44 L HN 0.485 nan 8.230 nan 0.000 0.426 45 V N 5.191 125.150 119.914 0.075 0.000 2.435 45 V HA 0.426 4.548 4.120 0.002 0.000 0.290 45 V C -0.216 175.959 176.094 0.135 0.000 1.030 45 V CA -0.678 61.665 62.300 0.070 0.000 0.881 45 V CB 1.625 33.451 31.823 0.006 0.000 0.983 45 V HN 0.685 nan 8.190 nan 0.000 0.445 46 K N 3.838 124.267 120.400 0.047 0.000 2.324 46 K HA 0.497 4.819 4.320 0.002 0.000 0.253 46 K C 0.041 176.479 176.600 -0.270 0.000 0.932 46 K CA -0.599 55.631 56.287 -0.095 0.000 0.799 46 K CB 0.821 33.343 32.500 0.036 0.000 1.154 46 K HN 0.663 nan 8.250 nan 0.000 0.425 47 N N 2.538 120.956 118.700 -0.470 0.000 2.791 47 N HA -0.155 4.586 4.740 0.002 0.000 0.250 47 N C -1.703 173.626 175.510 -0.302 0.000 1.082 47 N CA 0.435 53.129 53.050 -0.593 0.000 0.680 47 N CB -1.131 36.928 38.487 -0.714 0.000 0.918 47 N HN 0.522 nan 8.380 nan 0.000 0.555 48 L N 0.440 121.546 121.223 -0.194 0.000 2.399 48 L HA 0.641 4.982 4.340 0.002 0.000 0.265 48 L C -1.502 175.231 176.870 -0.229 0.000 1.089 48 L CA -1.943 52.721 54.840 -0.293 0.000 0.802 48 L CB 0.669 42.537 42.059 -0.317 0.000 1.180 48 L HN 0.112 nan 8.230 nan 0.000 0.454 49 P HA 0.036 nan 4.420 nan 0.000 0.268 49 P C -0.417 176.863 177.300 -0.033 0.000 1.204 49 P CA -0.373 62.633 63.100 -0.156 0.000 0.768 49 P CB 0.510 32.118 31.700 -0.153 0.000 0.842 50 K N 0.891 121.310 120.400 0.031 0.000 2.173 50 K HA -0.131 4.190 4.320 0.002 0.000 0.207 50 K C 1.072 177.732 176.600 0.101 0.000 1.046 50 K CA 1.634 57.952 56.287 0.052 0.000 0.929 50 K CB -1.172 31.345 32.500 0.028 0.000 0.720 50 K HN 0.154 nan 8.250 nan 0.000 0.453 51 S N 0.580 116.361 115.700 0.136 0.000 3.227 51 S HA 0.070 4.541 4.470 0.002 0.000 0.249 51 S C -1.125 173.653 174.600 0.297 0.000 1.322 51 S CA -0.267 58.034 58.200 0.168 0.000 1.253 51 S CB -0.575 62.707 63.200 0.137 0.000 1.076 51 S HN 0.214 nan 8.310 nan 0.000 0.471 52 Y N 2.148 122.461 120.300 0.021 0.000 2.331 52 Y HA 0.368 4.919 4.550 0.002 0.000 0.334 52 Y C 0.633 176.554 175.900 0.035 0.000 0.960 52 Y CA -1.633 56.486 58.100 0.031 0.000 1.130 52 Y CB 0.731 39.209 38.460 0.030 0.000 1.164 52 Y HN 0.216 nan 8.280 nan 0.000 0.458 53 N N 2.096 120.776 118.700 -0.035 0.000 2.327 53 N HA 0.050 4.791 4.740 0.002 0.000 0.257 53 N C 0.780 176.305 175.510 0.025 0.000 1.281 53 N CA -0.210 52.832 53.050 -0.013 0.000 0.942 53 N CB 0.729 39.181 38.487 -0.059 0.000 1.199 53 N HN 0.735 nan 8.380 nan 0.000 0.532 54 Q N 0.382 120.196 119.800 0.023 0.000 2.119 54 Q HA -0.064 4.277 4.340 0.002 0.000 0.201 54 Q C 1.424 177.460 176.000 0.060 0.000 0.972 54 Q CA 1.083 56.913 55.803 0.044 0.000 0.847 54 Q CB -0.033 28.710 28.738 0.009 0.000 0.903 54 Q HN 0.502 nan 8.270 nan 0.000 0.433 55 N N 0.367 119.068 118.700 0.002 0.000 2.120 55 N HA -0.128 4.613 4.740 0.002 0.000 0.188 55 N C 1.563 177.100 175.510 0.043 0.000 1.024 55 N CA 0.849 53.909 53.050 0.017 0.000 0.852 55 N CB 0.111 38.576 38.487 -0.037 0.000 1.003 55 N HN 0.168 nan 8.380 nan 0.000 0.424 56 K N 0.943 121.279 120.400 -0.106 0.000 2.097 56 K HA -0.052 4.269 4.320 0.002 0.000 0.206 56 K C 2.119 178.673 176.600 -0.078 0.000 1.049 56 K CA 0.688 56.784 56.287 -0.317 0.000 0.933 56 K CB -0.455 31.447 32.500 -0.995 0.000 0.717 56 K HN 0.091 nan 8.250 nan 0.000 0.442 57 V N 0.323 120.312 119.914 0.125 0.000 2.379 57 V HA -0.216 3.905 4.120 0.002 0.000 0.245 57 V C 2.175 178.529 176.094 0.433 0.000 1.044 57 V CA 1.318 63.856 62.300 0.396 0.000 1.036 57 V CB -0.672 31.340 31.823 0.315 0.000 0.664 57 V HN 0.174 nan 8.190 nan 0.000 0.453 58 Y N 1.218 121.617 120.300 0.164 0.000 2.165 58 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 58 Y C 2.506 178.492 175.900 0.143 0.000 1.155 58 Y CA 1.932 60.108 58.100 0.127 0.000 1.164 58 Y CB -0.059 38.426 38.460 0.042 0.000 0.978 58 Y HN 0.116 nan 8.280 nan 0.000 0.513 59 K N -1.417 119.136 120.400 0.254 0.000 2.288 59 K HA -0.171 4.150 4.320 0.002 0.000 0.201 59 K C 1.658 178.340 176.600 0.137 0.000 1.048 59 K CA 0.997 57.368 56.287 0.139 0.000 0.956 59 K CB -0.218 32.361 32.500 0.132 0.000 0.746 59 K HN 0.426 nan 8.250 nan 0.000 0.461 60 Y N -0.759 119.612 120.300 0.118 0.000 2.314 60 Y HA -0.045 4.507 4.550 0.002 0.000 0.294 60 Y C 1.002 176.861 175.900 -0.069 0.000 1.119 60 Y CA 1.195 59.330 58.100 0.058 0.000 1.179 60 Y CB 0.319 38.866 38.460 0.145 0.000 1.025 60 Y HN -0.107 nan 8.280 nan 0.000 0.541 61 F N 0.992 121.045 119.950 0.172 0.000 2.641 61 F HA 0.150 4.678 4.527 0.002 0.000 0.302 61 F C 1.883 177.669 175.800 -0.023 0.000 1.098 61 F CA -0.217 57.857 58.000 0.124 0.000 1.318 61 F CB -0.024 39.106 39.000 0.217 0.000 1.035 61 F HN -0.007 nan 8.300 nan 0.000 0.551 62 K N -0.424 119.920 120.400 -0.092 0.000 2.103 62 K HA -0.192 4.129 4.320 0.002 0.000 0.207 62 K C 0.918 177.386 176.600 -0.219 0.000 1.048 62 K CA 1.672 57.769 56.287 -0.317 0.000 0.930 62 K CB -0.650 31.562 32.500 -0.481 0.000 0.716 62 K HN 0.330 nan 8.250 nan 0.000 0.444 63 H N -0.101 118.938 119.070 -0.051 0.000 2.556 63 H HA 0.095 4.652 4.556 0.002 0.000 0.273 63 H C 0.717 176.023 175.328 -0.038 0.000 1.030 63 H CA 0.322 56.336 56.048 -0.057 0.000 1.156 63 H CB -0.068 29.631 29.762 -0.105 0.000 1.326 63 H HN 0.329 nan 8.280 nan 0.000 0.609 64 C N 0.155 119.513 119.300 0.097 0.000 2.906 64 C HA 0.452 4.914 4.460 0.002 0.000 0.274 64 C C 1.486 176.447 174.990 -0.048 0.000 1.257 64 C CA 0.424 59.438 59.018 -0.007 0.000 1.695 64 C CB -0.427 27.286 27.740 -0.046 0.000 1.958 64 C HN 0.823 nan 8.230 nan 0.000 0.619 65 G N 1.232 110.079 108.800 0.079 0.000 2.479 65 G HA2 0.015 3.977 3.960 0.002 0.000 0.686 65 G HA3 0.015 3.977 3.960 0.002 0.000 0.686 65 G C -3.228 171.797 174.900 0.207 0.000 1.295 65 G CA -1.218 43.939 45.100 0.096 0.000 0.922 65 G HN -0.044 nan 8.290 nan 0.000 0.582 66 P HA 0.340 nan 4.420 nan 0.000 0.261 66 P C -0.055 177.350 177.300 0.175 0.000 1.183 66 P CA 0.312 63.490 63.100 0.130 0.000 0.761 66 P CB 0.249 32.005 31.700 0.094 0.000 0.785 67 I N 4.011 124.607 120.570 0.043 0.000 2.378 67 I HA 0.245 4.416 4.170 0.002 0.000 0.291 67 I C 1.532 177.608 176.117 -0.069 0.000 0.992 67 I CA -0.526 60.702 61.300 -0.121 0.000 1.154 67 I CB 1.483 39.354 38.000 -0.216 0.000 1.315 67 I HN 0.328 nan 8.210 nan 0.000 0.448 68 I N 4.140 124.615 120.570 -0.158 0.000 2.206 68 I HA -0.048 4.124 4.170 0.002 0.000 0.239 68 I C 0.347 176.221 176.117 -0.405 0.000 1.078 68 I CA 0.781 61.899 61.300 -0.304 0.000 1.367 68 I CB -0.004 37.764 38.000 -0.386 0.000 1.078 68 I HN 0.575 nan 8.210 nan 0.000 0.413 69 H N -1.012 118.031 119.070 -0.044 0.000 2.637 69 H HA 0.564 5.122 4.556 0.002 0.000 0.363 69 H C -1.165 174.124 175.328 -0.064 0.000 1.131 69 H CA -0.765 55.260 56.048 -0.038 0.000 1.183 69 H CB 2.469 32.214 29.762 -0.029 0.000 1.637 69 H HN -0.251 nan 8.280 nan 0.000 0.531 70 V N 3.005 122.982 119.914 0.106 0.000 2.443 70 V HA 0.224 4.345 4.120 0.002 0.000 0.293 70 V C -0.929 175.187 176.094 0.038 0.000 1.021 70 V CA -0.709 61.619 62.300 0.047 0.000 0.848 70 V CB 1.492 33.373 31.823 0.097 0.000 0.998 70 V HN 0.803 nan 8.190 nan 0.000 0.424 71 D N 3.192 123.605 120.400 0.021 0.000 2.350 71 D HA 0.694 5.335 4.640 0.002 0.000 0.245 71 D C -0.711 175.612 176.300 0.039 0.000 1.036 71 D CA -0.213 53.798 54.000 0.018 0.000 0.848 71 D CB 2.499 43.301 40.800 0.003 0.000 1.307 71 D HN 0.272 nan 8.370 nan 0.000 0.469 72 V N 0.919 120.861 119.914 0.047 0.000 2.680 72 V HA 0.909 5.030 4.120 0.002 0.000 0.309 72 V C -0.542 175.595 176.094 0.071 0.000 1.052 72 V CA -0.602 61.745 62.300 0.077 0.000 0.908 72 V CB 1.698 33.570 31.823 0.082 0.000 1.001 72 V HN 0.764 nan 8.190 nan 0.000 0.431 73 A N 2.750 125.636 122.820 0.111 0.000 2.520 73 A HA 0.663 4.984 4.320 0.002 0.000 0.298 73 A C -1.075 176.584 177.584 0.125 0.000 1.051 73 A CA -0.752 51.343 52.037 0.096 0.000 0.690 73 A CB 1.241 20.287 19.000 0.076 0.000 1.281 73 A HN 0.739 nan 8.150 nan 0.000 0.402 74 D N 1.971 122.404 120.400 0.056 0.000 2.372 74 D HA 0.326 4.967 4.640 0.002 0.000 0.243 74 D C 0.973 177.270 176.300 -0.005 0.000 1.121 74 D CA 0.571 54.570 54.000 -0.001 0.000 0.898 74 D CB 1.446 42.228 40.800 -0.030 0.000 1.202 74 D HN 0.657 nan 8.370 nan 0.000 0.428 75 S N 1.743 117.316 115.700 -0.212 0.000 2.589 75 S HA 0.002 4.473 4.470 0.002 0.000 0.265 75 S C 1.531 176.009 174.600 -0.204 0.000 1.342 75 S CA -0.760 57.215 58.200 -0.375 0.000 1.005 75 S CB 0.794 63.079 63.200 -1.525 0.000 0.909 75 S HN 0.303 nan 8.310 nan 0.000 0.555 76 L N 1.646 122.801 121.223 -0.113 0.000 1.963 76 L HA -0.098 4.243 4.340 0.002 0.000 0.220 76 L C 2.384 179.204 176.870 -0.083 0.000 1.076 76 L CA 2.067 56.871 54.840 -0.059 0.000 0.772 76 L CB -1.577 40.478 42.059 -0.006 0.000 0.892 76 L HN 0.816 nan 8.230 nan 0.000 0.435 77 K N -0.452 119.886 120.400 -0.102 0.000 2.551 77 K HA -0.104 4.218 4.320 0.002 0.000 0.192 77 K C 0.681 177.222 176.600 -0.097 0.000 1.027 77 K CA -0.044 56.202 56.287 -0.069 0.000 1.059 77 K CB 0.102 32.590 32.500 -0.019 0.000 0.831 77 K HN 0.098 nan 8.250 nan 0.000 0.508 78 K N 0.001 120.305 120.400 -0.161 0.000 3.363 78 K HA -0.223 4.098 4.320 0.002 0.000 0.313 78 K C 0.458 176.982 176.600 -0.126 0.000 1.259 78 K CA 1.360 57.562 56.287 -0.141 0.000 0.942 78 K CB -1.292 31.165 32.500 -0.072 0.000 1.229 78 K HN 0.438 nan 8.250 nan 0.000 0.440 79 N N -0.216 118.407 118.700 -0.129 0.000 2.354 79 N HA 0.071 4.812 4.740 0.002 0.000 0.179 79 N C 0.738 176.290 175.510 0.070 0.000 1.021 79 N CA 1.459 54.508 53.050 -0.002 0.000 0.887 79 N CB -0.134 38.402 38.487 0.082 0.000 0.974 79 N HN 0.426 nan 8.380 nan 0.000 0.437 80 F N -1.832 118.067 119.950 -0.084 0.000 2.849 80 F HA 0.704 5.232 4.527 0.001 0.000 0.341 80 F C -0.459 175.251 175.800 -0.149 0.000 1.185 80 F CA -1.587 56.329 58.000 -0.140 0.000 1.007 80 F CB 1.267 40.143 39.000 -0.207 0.000 1.454 80 F HN -0.386 nan 8.300 nan 0.000 0.518 81 R N 0.187 120.722 120.500 0.058 0.000 2.795 81 R HA 0.569 4.910 4.340 0.002 0.000 0.275 81 R C -1.950 174.312 176.300 -0.062 0.000 0.981 81 R CA -0.778 55.304 56.100 -0.030 0.000 0.917 81 R CB 2.353 32.681 30.300 0.048 0.000 1.202 81 R HN 0.558 nan 8.270 nan 0.000 0.469 82 F N 0.368 120.378 119.950 0.099 0.000 2.450 82 F HA 0.711 5.239 4.527 0.001 0.000 0.328 82 F C 0.312 176.144 175.800 0.053 0.000 1.068 82 F CA -0.463 57.594 58.000 0.095 0.000 1.007 82 F CB 1.840 40.882 39.000 0.069 0.000 1.251 82 F HN 0.506 nan 8.300 nan 0.000 0.492 83 A N 1.786 124.758 122.820 0.252 0.000 2.488 83 A HA 0.663 4.985 4.320 0.002 0.000 0.298 83 A C -1.249 176.369 177.584 0.056 0.000 1.044 83 A CA -0.792 51.313 52.037 0.114 0.000 0.693 83 A CB 1.633 20.665 19.000 0.053 0.000 1.272 83 A HN 0.756 nan 8.150 nan 0.000 0.402 84 R N 2.913 123.425 120.500 0.020 0.000 2.288 84 R HA 0.638 4.979 4.340 0.002 0.000 0.326 84 R C -1.611 174.650 176.300 -0.065 0.000 0.959 84 R CA -0.385 55.707 56.100 -0.012 0.000 0.834 84 R CB 0.413 30.718 30.300 0.008 0.000 1.157 84 R HN 0.679 nan 8.270 nan 0.000 0.470 85 I N 3.389 123.875 120.570 -0.141 0.000 2.355 85 I HA 0.268 4.440 4.170 0.002 0.000 0.288 85 I C 0.039 176.002 176.117 -0.257 0.000 0.999 85 I CA -0.541 60.599 61.300 -0.267 0.000 1.163 85 I CB 1.832 39.548 38.000 -0.474 0.000 1.316 85 I HN 0.466 nan 8.210 nan 0.000 0.454 86 E N 5.975 126.037 120.200 -0.230 0.000 2.156 86 E HA 0.446 4.797 4.350 0.002 0.000 0.279 86 E C -1.402 175.041 176.600 -0.262 0.000 0.965 86 E CA -0.536 55.789 56.400 -0.124 0.000 0.789 86 E CB 1.383 31.092 29.700 0.015 0.000 1.098 86 E HN 0.298 nan 8.360 nan 0.000 0.397 87 F N 0.954 120.911 119.950 0.012 0.000 2.461 87 F HA 0.392 4.920 4.527 0.002 0.000 0.332 87 F C 1.267 177.077 175.800 0.016 0.000 1.073 87 F CA -0.199 57.806 58.000 0.008 0.000 1.017 87 F CB 1.081 40.085 39.000 0.006 0.000 1.301 87 F HN 0.644 nan 8.300 nan 0.000 0.492 88 A N 0.958 123.954 122.820 0.294 0.000 1.832 88 A HA 0.044 4.365 4.320 0.002 0.000 0.214 88 A C 1.183 178.858 177.584 0.151 0.000 1.200 88 A CA 1.492 53.626 52.037 0.162 0.000 0.610 88 A CB -0.229 18.850 19.000 0.133 0.000 0.842 88 A HN 0.655 nan 8.150 nan 0.000 0.444 89 R N -4.704 115.886 120.500 0.151 0.000 3.029 89 R HA 0.516 4.857 4.340 0.002 0.000 0.239 89 R C 0.749 177.152 176.300 0.172 0.000 1.351 89 R CA -0.604 55.584 56.100 0.147 0.000 1.052 89 R CB 0.080 30.446 30.300 0.110 0.000 1.354 89 R HN 0.260 nan 8.270 nan 0.000 0.499 90 Y N 0.830 121.157 120.300 0.045 0.000 2.097 90 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 90 Y C 1.393 177.295 175.900 0.003 0.000 1.152 90 Y CA 2.861 60.990 58.100 0.049 0.000 1.136 90 Y CB -0.099 38.388 38.460 0.046 0.000 0.975 90 Y HN 0.773 nan 8.280 nan 0.000 0.498 91 D N -1.889 118.558 120.400 0.077 0.000 2.219 91 D HA -0.082 4.559 4.640 0.002 0.000 0.205 91 D C 2.319 178.509 176.300 -0.183 0.000 0.970 91 D CA 1.103 55.075 54.000 -0.048 0.000 0.851 91 D CB -1.303 39.500 40.800 0.005 0.000 0.943 91 D HN 0.387 nan 8.370 nan 0.000 0.488 92 G N 0.464 109.141 108.800 -0.204 0.000 2.450 92 G HA2 -0.133 3.829 3.960 0.002 0.000 0.220 92 G HA3 -0.133 3.829 3.960 0.002 0.000 0.220 92 G C 1.617 175.859 174.900 -1.097 0.000 1.130 92 G CA 0.985 45.797 45.100 -0.479 0.000 0.760 92 G HN 0.505 nan 8.290 nan 0.000 0.557 93 A N -0.246 122.201 122.820 -0.621 0.000 1.997 93 A HA 0.413 4.734 4.320 0.002 0.000 0.212 93 A C 2.201 179.551 177.584 -0.390 0.000 1.178 93 A CA 0.403 52.142 52.037 -0.497 0.000 0.698 93 A CB -0.159 18.767 19.000 -0.124 0.000 0.842 93 A HN 0.303 nan 8.150 nan 0.000 0.458 94 L N -0.593 120.427 121.223 -0.338 0.000 2.291 94 L HA -0.052 4.289 4.340 0.002 0.000 0.214 94 L C 2.726 179.488 176.870 -0.179 0.000 1.120 94 L CA 0.862 55.556 54.840 -0.243 0.000 0.799 94 L CB -0.137 41.808 42.059 -0.191 0.000 0.925 94 L HN 0.419 nan 8.230 nan 0.000 0.446 95 A N -0.409 122.280 122.820 -0.218 0.000 1.898 95 A HA -0.136 4.185 4.320 0.002 0.000 0.216 95 A C 2.450 179.981 177.584 -0.088 0.000 1.181 95 A CA 1.425 53.368 52.037 -0.156 0.000 0.620 95 A CB -0.677 18.211 19.000 -0.187 0.000 0.819 95 A HN 0.448 nan 8.150 nan 0.000 0.442 96 A N -0.125 122.646 122.820 -0.081 0.000 1.933 96 A HA -0.096 4.225 4.320 0.002 0.000 0.218 96 A C 2.080 179.758 177.584 0.157 0.000 1.175 96 A CA 1.565 53.728 52.037 0.211 0.000 0.628 96 A CB -0.590 18.622 19.000 0.353 0.000 0.814 96 A HN 0.476 nan 8.150 nan 0.000 0.444 97 I N 0.431 120.995 120.570 -0.010 0.000 2.286 97 I HA -0.204 3.967 4.170 0.002 0.000 0.248 97 I C 2.407 178.504 176.117 -0.033 0.000 1.115 97 I CA 1.705 62.978 61.300 -0.046 0.000 1.392 97 I CB -0.263 37.658 38.000 -0.132 0.000 1.065 97 I HN 0.496 nan 8.210 nan 0.000 0.418 98 T N -1.948 112.586 114.554 -0.034 0.000 3.228 98 T HA -0.016 4.335 4.350 0.002 0.000 0.261 98 T C 1.164 175.853 174.700 -0.018 0.000 1.171 98 T CA 0.492 62.574 62.100 -0.030 0.000 1.056 98 T CB -0.187 68.659 68.868 -0.036 0.000 0.938 98 T HN 0.111 nan 8.240 nan 0.000 0.539 99 K N 1.051 121.458 120.400 0.011 0.000 2.478 99 K HA 0.260 4.581 4.320 0.002 0.000 0.205 99 K C 0.657 177.288 176.600 0.052 0.000 1.033 99 K CA -0.117 56.188 56.287 0.029 0.000 1.091 99 K CB 0.660 33.164 32.500 0.006 0.000 0.844 99 K HN 0.334 nan 8.250 nan 0.000 0.507 100 T N 0.299 114.841 114.554 -0.020 0.000 2.860 100 T HA 0.043 4.394 4.350 0.002 0.000 0.299 100 T C 0.487 175.125 174.700 -0.104 0.000 1.045 100 T CA 0.415 62.437 62.100 -0.130 0.000 1.071 100 T CB 0.220 68.894 68.868 -0.324 0.000 0.985 100 T HN 0.481 nan 8.240 nan 0.000 0.537 101 H N -0.644 118.435 119.070 0.014 0.000 3.395 101 H HA -0.109 4.448 4.556 0.002 0.000 0.222 101 H C 0.353 175.677 175.328 -0.007 0.000 1.099 101 H CA 0.980 57.025 56.048 -0.006 0.000 1.182 101 H CB -1.376 28.383 29.762 -0.004 0.000 1.188 101 H HN 0.545 nan 8.280 nan 0.000 0.317 102 K N 0.906 121.365 120.400 0.097 0.000 2.154 102 K HA 0.445 4.766 4.320 0.002 0.000 0.264 102 K C 0.435 177.052 176.600 0.027 0.000 1.008 102 K CA -0.501 55.828 56.287 0.069 0.000 0.937 102 K CB 1.793 34.349 32.500 0.094 0.000 1.002 102 K HN -0.146 nan 8.250 nan 0.000 0.469 103 V N 3.359 123.286 119.914 0.021 0.000 2.364 103 V HA 0.193 4.314 4.120 0.002 0.000 0.272 103 V C -0.225 175.858 176.094 -0.019 0.000 1.036 103 V CA -0.646 61.647 62.300 -0.013 0.000 0.880 103 V CB 1.196 33.015 31.823 -0.007 0.000 0.991 103 V HN 0.412 nan 8.190 nan 0.000 0.460 104 V N 3.749 123.610 119.914 -0.088 0.000 2.656 104 V HA 0.929 5.050 4.120 0.002 0.000 0.307 104 V C 0.949 176.969 176.094 -0.123 0.000 1.051 104 V CA 0.244 62.474 62.300 -0.118 0.000 0.893 104 V CB 0.738 32.376 31.823 -0.309 0.000 0.999 104 V HN 1.075 nan 8.190 nan 0.000 0.426 105 G N 3.790 112.558 108.800 -0.053 0.000 2.620 105 G HA2 -0.331 3.630 3.960 0.002 0.000 0.315 105 G HA3 -0.331 3.630 3.960 0.002 0.000 0.315 105 G C 0.380 175.261 174.900 -0.031 0.000 1.179 105 G CA 1.082 46.163 45.100 -0.031 0.000 0.971 105 G HN 0.759 nan 8.290 nan 0.000 0.544 106 Q N 0.980 120.751 119.800 -0.049 0.000 2.110 106 Q HA 0.287 4.628 4.340 0.002 0.000 0.232 106 Q C -0.741 175.218 176.000 -0.068 0.000 0.810 106 Q CA -0.222 55.554 55.803 -0.044 0.000 1.083 106 Q CB 0.540 29.261 28.738 -0.028 0.000 1.193 106 Q HN 0.522 nan 8.270 nan 0.000 0.471 107 N N 1.315 119.955 118.700 -0.100 0.000 2.372 107 N HA 0.105 4.846 4.740 0.002 0.000 0.291 107 N C -1.062 174.373 175.510 -0.124 0.000 1.024 107 N CA -0.520 52.451 53.050 -0.131 0.000 0.873 107 N CB 1.325 39.705 38.487 -0.179 0.000 1.206 107 N HN 0.104 nan 8.380 nan 0.000 0.486 108 E N 2.842 122.978 120.200 -0.107 0.000 2.290 108 E HA 0.172 4.523 4.350 0.002 0.000 0.277 108 E C -0.436 176.109 176.600 -0.092 0.000 1.035 108 E CA -0.490 55.866 56.400 -0.073 0.000 0.873 108 E CB 0.509 30.180 29.700 -0.047 0.000 1.029 108 E HN 0.643 nan 8.360 nan 0.000 0.419 109 I N 1.377 121.908 120.570 -0.064 0.000 2.488 109 I HA 0.429 4.600 4.170 0.002 0.000 0.299 109 I C -0.662 175.449 176.117 -0.010 0.000 0.984 109 I CA -1.030 60.228 61.300 -0.071 0.000 1.250 109 I CB 1.069 39.022 38.000 -0.077 0.000 1.389 109 I HN 0.331 nan 8.210 nan 0.000 0.488 110 I N 5.456 126.011 120.570 -0.025 0.000 2.377 110 I HA 0.437 4.608 4.170 0.002 0.000 0.293 110 I C -0.481 175.639 176.117 0.004 0.000 0.987 110 I CA -0.430 60.861 61.300 -0.014 0.000 1.185 110 I CB 1.915 39.922 38.000 0.011 0.000 1.341 110 I HN 0.376 nan 8.210 nan 0.000 0.455 111 V N 5.322 125.225 119.914 -0.018 0.000 2.482 111 V HA 0.749 4.870 4.120 0.002 0.000 0.295 111 V C -0.385 175.695 176.094 -0.022 0.000 1.026 111 V CA -0.458 61.855 62.300 0.022 0.000 0.856 111 V CB 1.322 33.206 31.823 0.103 0.000 1.001 111 V HN 0.820 nan 8.190 nan 0.000 0.424 112 S N 2.660 118.355 115.700 -0.009 0.000 2.618 112 S HA 0.563 5.035 4.470 0.002 0.000 0.277 112 S C -0.740 173.852 174.600 -0.013 0.000 1.138 112 S CA -0.919 57.274 58.200 -0.012 0.000 0.844 112 S CB 1.653 64.876 63.200 0.039 0.000 1.127 112 S HN 0.655 nan 8.310 nan 0.000 0.474 113 H N 0.802 119.883 119.070 0.018 0.000 3.070 113 H HA 0.106 4.663 4.556 0.002 0.000 0.313 113 H C -0.353 174.997 175.328 0.037 0.000 0.997 113 H CA 0.324 56.385 56.048 0.022 0.000 1.438 113 H CB 0.543 30.314 29.762 0.015 0.000 1.455 113 H HN 0.477 nan 8.280 nan 0.000 0.575 114 L N 4.881 126.197 121.223 0.155 0.000 2.385 114 L HA 0.086 4.427 4.340 0.002 0.000 0.285 114 L C 0.411 177.355 176.870 0.122 0.000 1.125 114 L CA 0.290 55.197 54.840 0.113 0.000 0.890 114 L CB 0.167 42.273 42.059 0.080 0.000 1.251 114 L HN 0.519 nan 8.230 nan 0.000 0.445 115 T N 2.931 117.548 114.554 0.106 0.000 2.848 115 T HA 0.387 4.739 4.350 0.002 0.000 0.285 115 T C 0.089 174.829 174.700 0.067 0.000 0.995 115 T CA -0.209 61.944 62.100 0.087 0.000 0.970 115 T CB 0.626 69.538 68.868 0.074 0.000 0.976 115 T HN 0.728 nan 8.240 nan 0.000 0.441 116 E N 1.903 122.143 120.200 0.065 0.000 2.791 116 E HA -0.176 4.175 4.350 0.002 0.000 0.271 116 E C -0.048 176.582 176.600 0.050 0.000 1.044 116 E CA 0.490 56.924 56.400 0.057 0.000 0.814 116 E CB -2.238 27.489 29.700 0.045 0.000 1.400 116 E HN 0.614 nan 8.360 nan 0.000 0.423 117 C N 0.832 120.165 119.300 0.054 0.000 2.563 117 C HA 0.193 4.654 4.460 0.002 0.000 0.307 117 C C 0.655 175.676 174.990 0.052 0.000 1.371 117 C CA -0.073 58.968 59.018 0.039 0.000 1.772 117 C CB -0.540 27.215 27.740 0.026 0.000 2.283 117 C HN 0.240 nan 8.230 nan 0.000 0.570 118 T N 2.482 117.083 114.554 0.078 0.000 2.812 118 T HA 0.655 5.006 4.350 0.002 0.000 0.282 118 T C -0.500 174.269 174.700 0.116 0.000 0.990 118 T CA -0.222 61.955 62.100 0.127 0.000 0.960 118 T CB 1.353 70.330 68.868 0.183 0.000 0.948 118 T HN 0.317 nan 8.240 nan 0.000 0.438 119 L N 0.564 121.842 121.223 0.090 0.000 2.333 119 L HA 0.941 5.282 4.340 0.002 0.000 0.263 119 L C -0.467 176.388 176.870 -0.024 0.000 1.014 119 L CA -1.101 53.713 54.840 -0.043 0.000 0.820 119 L CB 1.351 43.336 42.059 -0.124 0.000 1.352 119 L HN 0.740 nan 8.230 nan 0.000 0.421 123 N N 0.272 118.690 118.700 -0.470 0.000 2.735 123 N HA -0.141 4.600 4.740 0.002 0.000 0.248 123 N C -0.340 174.957 175.510 -0.355 0.000 1.083 123 N CA 1.365 54.202 53.050 -0.356 0.000 0.703 123 N CB -1.657 36.787 38.487 -0.071 0.000 1.005 123 N HN 0.528 nan 8.380 nan 0.000 0.550 124 F N -1.750 118.074 119.950 -0.210 0.000 2.362 124 F HA 0.772 5.300 4.527 0.002 0.000 0.311 124 F C -1.808 173.581 175.800 -0.685 0.000 1.161 124 F CA -2.822 54.951 58.000 -0.379 0.000 1.085 124 F CB -0.648 38.206 39.000 -0.244 0.000 1.311 124 F HN -0.129 nan 8.300 nan 0.000 0.524 125 P HA 0.174 nan 4.420 nan 0.000 0.271 125 P C -2.173 175.015 177.300 -0.188 0.000 1.216 125 P CA -0.874 61.890 63.100 -0.561 0.000 0.776 125 P CB 0.398 31.925 31.700 -0.289 0.000 0.881 126 P HA -0.247 nan 4.420 nan 0.000 0.216 126 P C 1.415 178.766 177.300 0.084 0.000 1.154 126 P CA 1.927 65.011 63.100 -0.027 0.000 0.865 126 P CB -0.370 31.318 31.700 -0.019 0.000 0.789 127 S N -3.243 112.521 115.700 0.106 0.000 2.440 127 S HA -0.184 4.288 4.470 0.002 0.000 0.238 127 S C 0.756 175.484 174.600 0.213 0.000 1.010 127 S CA 0.490 58.774 58.200 0.141 0.000 0.972 127 S CB -1.466 61.819 63.200 0.141 0.000 0.774 127 S HN 0.022 nan 8.310 nan 0.000 0.501 128 Y N 4.249 124.567 120.300 0.031 0.000 2.721 128 Y HA 0.220 4.771 4.550 0.002 0.000 0.329 128 Y C 1.494 177.349 175.900 -0.075 0.000 1.211 128 Y CA -0.459 57.620 58.100 -0.035 0.000 1.512 128 Y CB -0.249 38.161 38.460 -0.084 0.000 1.249 128 Y HN 0.357 nan 8.280 nan 0.000 0.549 129 T N -0.369 114.129 114.554 -0.092 0.000 2.893 129 T HA 0.198 4.549 4.350 0.002 0.000 0.279 129 T C 1.186 175.771 174.700 -0.192 0.000 0.991 129 T CA -0.501 61.533 62.100 -0.110 0.000 0.950 129 T CB 1.004 69.816 68.868 -0.094 0.000 1.223 129 T HN 0.658 nan 8.240 nan 0.000 0.585 130 Q N 0.156 119.870 119.800 -0.143 0.000 2.061 130 Q HA -0.250 4.092 4.340 0.002 0.000 0.204 130 Q C 2.343 178.239 176.000 -0.174 0.000 0.984 130 Q CA 1.732 57.447 55.803 -0.146 0.000 0.846 130 Q CB -0.248 28.432 28.738 -0.097 0.000 0.902 130 Q HN 0.666 nan 8.270 nan 0.000 0.421 131 R N 0.452 120.853 120.500 -0.166 0.000 2.091 131 R HA -0.140 4.201 4.340 0.002 0.000 0.238 131 R C 1.678 177.833 176.300 -0.241 0.000 1.136 131 R CA 2.273 58.274 56.100 -0.167 0.000 0.959 131 R CB -0.357 29.861 30.300 -0.136 0.000 0.856 131 R HN 0.506 nan 8.270 nan 0.000 0.437 132 N N -0.056 118.419 118.700 -0.376 0.000 2.094 132 N HA -0.160 4.582 4.740 0.002 0.000 0.191 132 N C 1.461 176.680 175.510 -0.484 0.000 1.023 132 N CA 1.817 54.488 53.050 -0.631 0.000 0.857 132 N CB -0.141 37.553 38.487 -1.322 0.000 1.013 132 N HN 0.162 nan 8.380 nan 0.000 0.426 133 I N 0.859 121.208 120.570 -0.369 0.000 2.142 133 I HA -0.237 3.934 4.170 0.002 0.000 0.240 133 I C 2.378 178.410 176.117 -0.142 0.000 1.078 133 I CA 1.262 62.432 61.300 -0.217 0.000 1.343 133 I CB -1.030 36.842 38.000 -0.214 0.000 1.046 133 I HN 0.221 nan 8.210 nan 0.000 0.405 134 R N 0.927 121.343 120.500 -0.139 0.000 2.105 134 R HA -0.224 4.117 4.340 0.002 0.000 0.239 134 R C 1.856 178.104 176.300 -0.086 0.000 1.135 134 R CA 2.076 58.119 56.100 -0.096 0.000 0.967 134 R CB -0.129 30.118 30.300 -0.088 0.000 0.861 134 R HN 0.318 nan 8.270 nan 0.000 0.442 135 D N 0.138 120.470 120.400 -0.114 0.000 2.117 135 D HA -0.142 4.499 4.640 0.002 0.000 0.197 135 D C 1.840 178.106 176.300 -0.057 0.000 0.987 135 D CA 0.944 54.890 54.000 -0.091 0.000 0.829 135 D CB -0.020 40.706 40.800 -0.124 0.000 0.961 135 D HN 0.174 nan 8.370 nan 0.000 0.460 136 L N -0.137 121.053 121.223 -0.055 0.000 1.989 136 L HA -0.212 4.129 4.340 0.002 0.000 0.211 136 L C 2.149 179.013 176.870 -0.009 0.000 1.071 136 L CA 0.883 55.718 54.840 -0.008 0.000 0.749 136 L CB -0.322 41.749 42.059 0.019 0.000 0.890 136 L HN 0.149 nan 8.230 nan 0.000 0.431 137 L N -0.646 120.565 121.223 -0.021 0.000 2.083 137 L HA -0.237 4.104 4.340 0.002 0.000 0.209 137 L C 2.554 179.423 176.870 -0.001 0.000 1.083 137 L CA 1.516 56.350 54.840 -0.010 0.000 0.752 137 L CB -0.693 41.353 42.059 -0.020 0.000 0.899 137 L HN 0.289 nan 8.230 nan 0.000 0.433 138 Q N -0.648 119.143 119.800 -0.015 0.000 2.226 138 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 138 Q C 1.449 177.451 176.000 0.003 0.000 0.975 138 Q CA 1.273 57.069 55.803 -0.011 0.000 0.866 138 Q CB 0.096 28.819 28.738 -0.024 0.000 0.915 138 Q HN 0.487 nan 8.270 nan 0.000 0.440 139 D N 0.260 120.663 120.400 0.005 0.000 2.218 139 D HA -0.126 4.515 4.640 0.002 0.000 0.204 139 D C 1.302 177.620 176.300 0.031 0.000 0.976 139 D CA 1.055 55.063 54.000 0.014 0.000 0.853 139 D CB 0.065 40.872 40.800 0.012 0.000 0.939 139 D HN 0.541 nan 8.370 nan 0.000 0.481 140 I N -3.396 117.202 120.570 0.047 0.000 3.762 140 I HA 0.276 4.447 4.170 0.002 0.000 0.333 140 I C -0.410 175.794 176.117 0.146 0.000 1.566 140 I CA -0.434 60.927 61.300 0.101 0.000 1.129 140 I CB 0.053 38.101 38.000 0.081 0.000 1.218 140 I HN -0.329 nan 8.210 nan 0.000 0.456 141 N N 1.297 120.041 118.700 0.074 0.000 2.740 141 N HA -0.124 4.617 4.740 0.002 0.000 0.248 141 N C -0.778 174.755 175.510 0.038 0.000 1.062 141 N CA 0.662 53.739 53.050 0.046 0.000 0.704 141 N CB -1.018 37.489 38.487 0.035 0.000 0.968 141 N HN 0.375 nan 8.380 nan 0.000 0.547 142 V N 0.647 120.584 119.914 0.039 0.000 2.444 142 V HA 0.355 4.476 4.120 0.002 0.000 0.294 142 V C 0.623 176.700 176.094 -0.028 0.000 1.022 142 V CA -0.861 61.450 62.300 0.018 0.000 0.850 142 V CB 2.284 34.149 31.823 0.068 0.000 0.992 142 V HN -0.032 nan 8.190 nan 0.000 0.426 143 V N 4.260 124.129 119.914 -0.076 0.000 2.555 143 V HA 0.437 4.558 4.120 0.002 0.000 0.286 143 V C 0.805 176.828 176.094 -0.119 0.000 1.044 143 V CA -0.057 62.176 62.300 -0.112 0.000 1.026 143 V CB 1.432 33.132 31.823 -0.206 0.000 0.981 143 V HN 0.993 nan 8.190 nan 0.000 0.480 144 A N 5.157 127.928 122.820 -0.082 0.000 2.294 144 A HA 0.502 4.823 4.320 0.002 0.000 0.316 144 A C 0.646 178.191 177.584 -0.065 0.000 1.359 144 A CA -0.393 51.605 52.037 -0.065 0.000 0.956 144 A CB 0.405 19.377 19.000 -0.048 0.000 1.155 144 A HN 0.775 nan 8.150 nan 0.000 0.544 145 L N 2.672 123.849 121.223 -0.076 0.000 2.056 145 L HA 0.043 4.384 4.340 0.002 0.000 0.207 145 L C 1.230 178.090 176.870 -0.018 0.000 1.078 145 L CA 2.533 57.341 54.840 -0.052 0.000 0.749 145 L CB -0.231 41.791 42.059 -0.061 0.000 0.901 145 L HN 0.892 nan 8.230 nan 0.000 0.433 146 S N -1.939 113.753 115.700 -0.013 0.000 2.537 146 S HA 0.587 5.059 4.470 0.002 0.000 0.271 146 S C -1.002 173.601 174.600 0.004 0.000 1.148 146 S CA -0.835 57.359 58.200 -0.009 0.000 0.868 146 S CB 1.048 64.243 63.200 -0.008 0.000 1.115 146 S HN -0.011 nan 8.310 nan 0.000 0.461 147 I N 2.363 122.929 120.570 -0.007 0.000 2.447 147 I HA 0.489 4.661 4.170 0.002 0.000 0.287 147 I C -0.450 175.671 176.117 0.007 0.000 1.023 147 I CA -0.794 60.510 61.300 0.007 0.000 1.083 147 I CB 2.154 40.136 38.000 -0.030 0.000 1.245 147 I HN 0.727 nan 8.210 nan 0.000 0.434 148 R N 6.877 127.412 120.500 0.058 0.000 2.288 148 R HA 0.741 5.083 4.340 0.002 0.000 0.326 148 R C -1.355 174.985 176.300 0.068 0.000 0.959 148 R CA -0.690 55.436 56.100 0.043 0.000 0.834 148 R CB 1.354 31.676 30.300 0.037 0.000 1.157 148 R HN 0.495 nan 8.270 nan 0.000 0.470 149 L N 3.437 124.669 121.223 0.014 0.000 2.334 149 L HA 0.519 4.860 4.340 0.002 0.000 0.273 149 L C -1.475 175.375 176.870 -0.033 0.000 1.013 149 L CA -2.208 52.635 54.840 0.004 0.000 0.816 149 L CB 1.434 43.491 42.059 -0.004 0.000 1.278 149 L HN 0.481 nan 8.230 nan 0.000 0.431 159 R N 1.905 122.298 120.500 -0.178 0.000 2.543 159 R HA 0.465 4.806 4.340 0.002 0.000 0.277 159 R C -0.760 175.446 176.300 -0.157 0.000 1.074 159 R CA -0.128 55.858 56.100 -0.190 0.000 1.076 159 R CB 0.309 30.523 30.300 -0.143 0.000 0.993 159 R HN 0.366 nan 8.270 nan 0.000 0.459 160 F N -0.393 119.540 119.950 -0.028 0.000 2.579 160 F HA 0.860 5.388 4.527 0.002 0.000 0.324 160 F C -0.978 174.969 175.800 0.246 0.000 1.058 160 F CA -1.468 56.565 58.000 0.054 0.000 0.944 160 F CB 1.554 40.513 39.000 -0.070 0.000 1.245 160 F HN 0.723 nan 8.300 nan 0.000 0.477 161 A N 1.361 124.485 122.820 0.507 0.000 2.374 161 A HA 0.735 5.057 4.320 0.002 0.000 0.317 161 A C -2.183 175.592 177.584 0.319 0.000 1.094 161 A CA -0.692 51.552 52.037 0.345 0.000 0.765 161 A CB 0.785 19.928 19.000 0.238 0.000 1.268 161 A HN 0.789 nan 8.150 nan 0.000 0.438 162 Y N 0.942 121.413 120.300 0.286 0.000 2.335 162 Y HA 0.606 5.158 4.550 0.002 0.000 0.338 162 Y C -0.025 175.965 175.900 0.150 0.000 0.977 162 Y CA -0.103 58.157 58.100 0.267 0.000 1.114 162 Y CB 1.706 40.318 38.460 0.253 0.000 1.182 162 Y HN 0.491 nan 8.280 nan 0.000 0.463 163 I N 3.697 124.418 120.570 0.253 0.000 2.465 163 I HA 0.323 4.494 4.170 0.002 0.000 0.291 163 I C -1.209 174.979 176.117 0.119 0.000 1.014 163 I CA -0.911 60.470 61.300 0.135 0.000 1.093 163 I CB 1.887 39.927 38.000 0.067 0.000 1.267 163 I HN 0.468 nan 8.210 nan 0.000 0.431 164 D N 5.145 125.590 120.400 0.076 0.000 2.217 164 D HA 0.522 5.163 4.640 0.002 0.000 0.243 164 D C -0.145 176.152 176.300 -0.005 0.000 1.054 164 D CA -0.130 53.898 54.000 0.048 0.000 0.838 164 D CB 2.168 42.996 40.800 0.046 0.000 1.162 164 D HN 0.301 nan 8.370 nan 0.000 0.472 165 V N -0.511 119.390 119.914 -0.022 0.000 3.302 165 V HA 0.623 4.744 4.120 0.002 0.000 0.304 165 V C 1.214 177.236 176.094 -0.119 0.000 1.209 165 V CA -0.637 61.617 62.300 -0.077 0.000 1.032 165 V CB 1.001 32.791 31.823 -0.055 0.000 1.219 165 V HN 0.604 nan 8.190 nan 0.000 0.469 166 T N -2.026 112.407 114.554 -0.202 0.000 3.086 166 T HA 0.366 4.717 4.350 0.002 0.000 0.250 166 T C 0.524 175.161 174.700 -0.104 0.000 1.074 166 T CA 0.550 62.494 62.100 -0.260 0.000 0.988 166 T CB -0.577 67.911 68.868 -0.633 0.000 0.988 166 T HN 1.584 nan 8.240 nan 0.000 0.530 167 S N -0.784 114.881 115.700 -0.058 0.000 2.543 167 S HA 0.460 4.931 4.470 0.002 0.000 0.274 167 S C 0.159 174.759 174.600 0.000 0.000 1.149 167 S CA -1.086 57.107 58.200 -0.011 0.000 0.866 167 S CB 1.904 65.101 63.200 -0.004 0.000 1.111 167 S HN 0.025 nan 8.310 nan 0.000 0.457 168 K N 0.744 121.153 120.400 0.015 0.000 2.059 168 K HA -0.195 4.126 4.320 0.002 0.000 0.212 168 K C 1.879 178.491 176.600 0.020 0.000 1.050 168 K CA 2.059 58.358 56.287 0.020 0.000 0.927 168 K CB -0.244 32.270 32.500 0.024 0.000 0.714 168 K HN 0.685 nan 8.250 nan 0.000 0.447 169 E N 1.407 121.616 120.200 0.015 0.000 2.077 169 E HA -0.197 4.154 4.350 0.002 0.000 0.193 169 E C 1.452 178.077 176.600 0.043 0.000 0.989 169 E CA 1.598 58.010 56.400 0.020 0.000 0.800 169 E CB -0.311 29.386 29.700 -0.006 0.000 0.746 169 E HN 0.147 nan 8.360 nan 0.000 0.452 170 D N -0.188 120.223 120.400 0.019 0.000 2.133 170 D HA -0.170 4.471 4.640 0.002 0.000 0.195 170 D C 1.732 178.076 176.300 0.075 0.000 0.997 170 D CA 1.810 55.838 54.000 0.047 0.000 0.840 170 D CB -0.504 40.291 40.800 -0.009 0.000 0.947 170 D HN 0.313 nan 8.370 nan 0.000 0.452 171 A N 0.811 123.651 122.820 0.033 0.000 1.877 171 A HA -0.207 4.114 4.320 0.002 0.000 0.216 171 A C 2.200 179.788 177.584 0.007 0.000 1.186 171 A CA 1.484 53.529 52.037 0.012 0.000 0.620 171 A CB -0.413 18.590 19.000 0.005 0.000 0.822 171 A HN 0.157 nan 8.150 nan 0.000 0.443 172 R N -2.240 118.277 120.500 0.027 0.000 2.073 172 R HA -0.146 4.195 4.340 0.002 0.000 0.234 172 R C 2.218 178.546 176.300 0.047 0.000 1.134 172 R CA 1.683 57.795 56.100 0.020 0.000 0.952 172 R CB -0.623 29.695 30.300 0.031 0.000 0.850 172 R HN 0.695 nan 8.270 nan 0.000 0.433 173 Y N 0.988 121.265 120.300 -0.037 0.000 2.181 173 Y HA -0.290 4.261 4.550 0.001 0.000 0.288 173 Y C 2.499 178.376 175.900 -0.039 0.000 1.146 173 Y CA 1.080 59.161 58.100 -0.032 0.000 1.164 173 Y CB -0.578 37.867 38.460 -0.024 0.000 0.982 173 Y HN 0.080 nan 8.280 nan 0.000 0.515 174 C N -0.805 118.500 119.300 0.008 0.000 2.393 174 C HA -0.211 4.250 4.460 0.002 0.000 0.276 174 C C 2.781 177.677 174.990 -0.155 0.000 1.215 174 C CA 1.594 60.561 59.018 -0.084 0.000 1.743 174 C CB -1.334 26.395 27.740 -0.017 0.000 2.044 174 C HN 0.520 nan 8.230 nan 0.000 0.464 175 V N 1.220 121.054 119.914 -0.133 0.000 2.255 175 V HA -0.240 3.882 4.120 0.002 0.000 0.247 175 V C 2.445 178.441 176.094 -0.162 0.000 1.051 175 V CA 2.410 64.614 62.300 -0.160 0.000 1.018 175 V CB -0.836 30.886 31.823 -0.168 0.000 0.641 175 V HN 0.613 nan 8.190 nan 0.000 0.445 176 E N -0.016 120.085 120.200 -0.166 0.000 2.038 176 E HA -0.247 4.105 4.350 0.002 0.000 0.195 176 E C 2.263 178.746 176.600 -0.195 0.000 1.000 176 E CA 1.176 57.479 56.400 -0.161 0.000 0.803 176 E CB -0.316 29.297 29.700 -0.144 0.000 0.750 176 E HN 0.482 nan 8.360 nan 0.000 0.448 177 K N 0.508 120.721 120.400 -0.311 0.000 2.148 177 K HA -0.048 4.274 4.320 0.002 0.000 0.204 177 K C 2.252 178.751 176.600 -0.169 0.000 1.050 177 K CA 0.817 56.929 56.287 -0.291 0.000 0.942 177 K CB -0.035 32.185 32.500 -0.468 0.000 0.724 177 K HN 0.222 nan 8.250 nan 0.000 0.446 178 L N -0.111 121.023 121.223 -0.147 0.000 2.470 178 L HA 0.101 4.443 4.340 0.002 0.000 0.219 178 L C 0.725 177.558 176.870 -0.062 0.000 1.071 178 L CA -0.385 54.405 54.840 -0.083 0.000 0.850 178 L CB -0.297 41.725 42.059 -0.061 0.000 1.040 178 L HN -0.022 nan 8.230 nan 0.000 0.475 179 N N 1.173 119.821 118.700 -0.087 0.000 2.359 179 N HA 0.152 4.893 4.740 0.002 0.000 0.261 179 N C 1.070 176.553 175.510 -0.044 0.000 1.267 179 N CA 1.485 54.492 53.050 -0.071 0.000 0.864 179 N CB 0.663 39.092 38.487 -0.098 0.000 1.063 179 N HN 0.353 nan 8.380 nan 0.000 0.474 180 G N 1.996 110.784 108.800 -0.020 0.000 2.176 180 G HA2 -0.280 3.681 3.960 0.002 0.000 0.253 180 G HA3 -0.280 3.681 3.960 0.002 0.000 0.253 180 G C 0.038 174.937 174.900 -0.002 0.000 0.979 180 G CA 0.234 45.328 45.100 -0.009 0.000 0.641 180 G HN 0.689 nan 8.290 nan 0.000 0.530 181 L N 1.459 122.682 121.223 0.001 0.000 2.499 181 L HA 0.517 4.858 4.340 0.002 0.000 0.273 181 L C 0.595 177.481 176.870 0.027 0.000 1.195 181 L CA 0.185 55.031 54.840 0.011 0.000 0.882 181 L CB 0.279 42.347 42.059 0.015 0.000 1.133 181 L HN 0.215 nan 8.230 nan 0.000 0.483 182 K N 6.502 126.916 120.400 0.023 0.000 2.201 182 K HA 0.532 4.853 4.320 0.002 0.000 0.278 182 K C -0.989 175.635 176.600 0.039 0.000 1.027 182 K CA -0.147 56.157 56.287 0.030 0.000 0.909 182 K CB 1.032 33.539 32.500 0.012 0.000 1.062 182 K HN 0.536 nan 8.250 nan 0.000 0.465 183 I N 2.530 123.132 120.570 0.054 0.000 2.468 183 I HA 0.048 4.219 4.170 0.002 0.000 0.285 183 I C -0.272 175.892 176.117 0.077 0.000 1.039 183 I CA -0.446 60.883 61.300 0.050 0.000 1.074 183 I CB 1.718 39.716 38.000 -0.003 0.000 1.228 183 I HN 0.690 nan 8.210 nan 0.000 0.436 184 E N 4.497 124.730 120.200 0.054 0.000 2.238 184 E HA -0.294 4.057 4.350 0.002 0.000 0.219 184 E C 1.118 177.683 176.600 -0.059 0.000 1.275 184 E CA 0.611 57.032 56.400 0.036 0.000 0.714 184 E CB -1.372 28.381 29.700 0.089 0.000 1.154 184 E HN 1.210 nan 8.360 nan 0.000 0.363 185 G N -1.056 107.690 108.800 -0.090 0.000 2.199 185 G HA2 -0.365 3.597 3.960 0.002 0.000 0.254 185 G HA3 -0.365 3.597 3.960 0.002 0.000 0.254 185 G C -0.184 174.559 174.900 -0.262 0.000 0.982 185 G CA 0.350 45.327 45.100 -0.205 0.000 0.632 185 G HN 0.331 nan 8.290 nan 0.000 0.529 186 Y N 1.755 122.028 120.300 -0.045 0.000 2.335 186 Y HA 0.559 5.110 4.550 0.002 0.000 0.339 186 Y C 0.869 176.746 175.900 -0.039 0.000 0.987 186 Y CA -0.250 57.819 58.100 -0.051 0.000 1.140 186 Y CB 1.582 39.995 38.460 -0.078 0.000 1.173 186 Y HN 0.020 nan 8.280 nan 0.000 0.486 187 T N 5.778 120.402 114.554 0.118 0.000 2.727 187 T HA 0.198 4.549 4.350 0.002 0.000 0.295 187 T C -0.109 174.634 174.700 0.072 0.000 0.915 187 T CA -0.454 61.687 62.100 0.069 0.000 1.066 187 T CB 0.013 68.903 68.868 0.036 0.000 0.891 187 T HN 0.363 nan 8.240 nan 0.000 0.516 188 L N 5.530 126.791 121.223 0.064 0.000 2.461 188 L HA 0.377 4.718 4.340 0.002 0.000 0.272 188 L C -0.585 176.318 176.870 0.056 0.000 1.197 188 L CA 0.358 55.242 54.840 0.073 0.000 0.836 188 L CB 0.572 42.679 42.059 0.081 0.000 1.105 188 L HN 0.405 nan 8.230 nan 0.000 0.477 189 V N 3.889 123.853 119.914 0.083 0.000 2.482 189 V HA 0.606 4.727 4.120 0.002 0.000 0.295 189 V C -0.437 175.679 176.094 0.036 0.000 1.026 189 V CA -0.455 61.890 62.300 0.075 0.000 0.856 189 V CB 1.743 33.654 31.823 0.148 0.000 1.001 189 V HN 0.938 nan 8.190 nan 0.000 0.424 190 T N 4.043 118.481 114.554 -0.193 0.000 2.903 190 T HA 0.748 5.099 4.350 0.002 0.000 0.299 190 T C -1.011 173.234 174.700 -0.758 0.000 1.093 190 T CA -1.046 60.759 62.100 -0.492 0.000 1.002 190 T CB 2.627 71.326 68.868 -0.283 0.000 1.127 190 T HN 0.445 nan 8.240 nan 0.000 0.488 191 K N 0.968 120.628 120.400 -1.235 0.000 2.551 191 K HA 0.511 4.832 4.320 0.002 0.000 0.269 191 K C -0.961 175.189 176.600 -0.749 0.000 0.949 191 K CA -0.765 54.989 56.287 -0.888 0.000 0.849 191 K CB 2.636 34.644 32.500 -0.820 0.000 1.411 191 K HN 0.427 nan 8.250 nan 0.000 0.432 192 V N 1.455 121.150 119.914 -0.366 0.000 2.740 192 V HA 0.005 4.126 4.120 0.002 0.000 0.303 192 V C 1.038 177.060 176.094 -0.120 0.000 1.054 192 V CA 0.143 62.327 62.300 -0.193 0.000 1.106 192 V CB 1.357 33.126 31.823 -0.090 0.000 0.957 192 V HN 0.794 nan 8.190 nan 0.000 0.486 193 S N 3.453 119.169 115.700 0.027 0.000 2.568 193 S HA 0.030 4.501 4.470 0.002 0.000 0.282 193 S C 0.234 174.933 174.600 0.164 0.000 1.338 193 S CA -0.307 58.026 58.200 0.223 0.000 1.045 193 S CB -0.003 63.400 63.200 0.337 0.000 0.873 193 S HN 0.818 nan 8.310 nan 0.000 0.516 194 N N 4.230 123.051 118.700 0.201 0.000 2.706 194 N HA 0.412 5.153 4.740 0.002 0.000 0.240 194 N C -2.588 172.992 175.510 0.117 0.000 1.039 194 N CA -1.905 51.224 53.050 0.131 0.000 0.888 194 N CB 0.924 39.484 38.487 0.122 0.000 1.128 194 N HN 0.412 nan 8.380 nan 0.000 0.512 195 P HA 0.060 nan 4.420 nan 0.000 0.271 195 P C 0.453 177.790 177.300 0.061 0.000 1.233 195 P CA -0.341 62.807 63.100 0.079 0.000 0.789 195 P CB 0.957 32.698 31.700 0.068 0.000 0.951 207 L N 0.975 122.201 121.223 0.005 0.000 2.291 207 L HA 0.285 4.627 4.340 0.002 0.000 0.214 207 L C 1.341 178.223 176.870 0.021 0.000 1.120 207 L CA 0.625 55.471 54.840 0.010 0.000 0.799 207 L CB -0.331 41.723 42.059 -0.009 0.000 0.925 207 L HN 0.494 nan 8.230 nan 0.000 0.446 208 E N 0.547 120.757 120.200 0.015 0.000 2.820 208 E HA -0.046 4.305 4.350 0.002 0.000 0.251 208 E C 1.171 177.789 176.600 0.030 0.000 0.944 208 E CA 0.764 57.176 56.400 0.020 0.000 0.955 208 E CB 0.126 29.835 29.700 0.015 0.000 0.904 208 E HN 0.375 nan 8.360 nan 0.000 0.513 209 G N 4.683 113.504 108.800 0.035 0.000 2.225 209 G HA2 -0.339 3.622 3.960 0.002 0.000 0.254 209 G HA3 -0.339 3.622 3.960 0.002 0.000 0.254 209 G C 0.920 175.848 174.900 0.047 0.000 0.988 209 G CA 0.472 45.594 45.100 0.037 0.000 0.625 209 G HN 0.637 nan 8.290 nan 0.000 0.527 210 R N 0.277 120.816 120.500 0.065 0.000 2.365 210 R HA 0.269 4.610 4.340 0.002 0.000 0.223 210 R C 0.499 176.893 176.300 0.156 0.000 0.899 210 R CA 0.021 56.186 56.100 0.107 0.000 1.059 210 R CB 0.721 31.083 30.300 0.102 0.000 1.086 210 R HN 0.467 nan 8.270 nan 0.000 0.522 211 E N 2.056 122.324 120.200 0.114 0.000 2.158 211 E HA 0.298 4.650 4.350 0.002 0.000 0.271 211 E C -0.579 176.105 176.600 0.141 0.000 0.911 211 E CA -0.467 56.010 56.400 0.128 0.000 0.767 211 E CB 1.209 30.955 29.700 0.078 0.000 1.120 211 E HN 0.104 nan 8.360 nan 0.000 0.405 215 R N 2.672 123.129 120.500 -0.072 0.000 2.919 215 R HA 0.565 4.906 4.340 0.002 0.000 0.260 215 R C 0.464 176.755 176.300 -0.015 0.000 1.067 215 R CA -0.968 55.097 56.100 -0.058 0.000 1.003 215 R CB 1.253 31.523 30.300 -0.050 0.000 1.192 215 R HN 0.702 nan 8.270 nan 0.000 0.488 216 N N -0.144 118.552 118.700 -0.006 0.000 2.850 216 N HA -0.161 4.580 4.740 0.002 0.000 0.249 216 N C -1.249 174.272 175.510 0.019 0.000 1.060 216 N CA 0.561 53.619 53.050 0.014 0.000 0.825 216 N CB -1.162 37.336 38.487 0.018 0.000 1.132 216 N HN 0.416 nan 8.380 nan 0.000 0.564 217 L N 0.841 122.070 121.223 0.010 0.000 2.439 217 L HA 0.276 4.617 4.340 0.002 0.000 0.269 217 L C 1.409 178.288 176.870 0.015 0.000 1.179 217 L CA -0.013 54.836 54.840 0.014 0.000 0.828 217 L CB 0.782 42.843 42.059 0.004 0.000 1.106 217 L HN 0.313 nan 8.230 nan 0.000 0.467 218 S N 0.454 116.163 115.700 0.015 0.000 2.641 218 S HA 0.150 4.621 4.470 0.002 0.000 0.261 218 S C 1.085 175.686 174.600 0.002 0.000 1.257 218 S CA -0.371 57.834 58.200 0.007 0.000 0.983 218 S CB 1.016 64.219 63.200 0.005 0.000 0.990 218 S HN 0.634 nan 8.310 nan 0.000 0.572 219 T N 1.307 115.856 114.554 -0.007 0.000 2.684 219 T HA -0.095 4.256 4.350 0.002 0.000 0.267 219 T C 1.599 176.297 174.700 -0.003 0.000 1.036 219 T CA 2.057 64.151 62.100 -0.009 0.000 1.148 219 T CB -0.676 68.181 68.868 -0.018 0.000 0.863 219 T HN 0.726 nan 8.240 nan 0.000 0.436 220 E N 0.941 121.139 120.200 -0.002 0.000 2.160 220 E HA -0.026 4.325 4.350 0.002 0.000 0.195 220 E C 1.956 178.561 176.600 0.009 0.000 0.991 220 E CA 0.785 57.186 56.400 0.002 0.000 0.810 220 E CB -0.341 29.360 29.700 0.001 0.000 0.742 220 E HN 0.440 nan 8.360 nan 0.000 0.466 221 L N -0.278 120.952 121.223 0.013 0.000 2.446 221 L HA 0.046 4.387 4.340 0.002 0.000 0.219 221 L C 0.874 177.756 176.870 0.021 0.000 1.116 221 L CA -0.210 54.644 54.840 0.023 0.000 0.844 221 L CB 0.096 42.173 42.059 0.030 0.000 0.970 221 L HN 0.110 nan 8.230 nan 0.000 0.457 222 L N 1.217 122.446 121.223 0.010 0.000 2.858 222 L HA 0.063 4.404 4.340 0.002 0.000 0.243 222 L C -0.196 176.677 176.870 0.005 0.000 1.416 222 L CA 0.482 55.324 54.840 0.003 0.000 1.182 222 L CB -1.048 41.009 42.059 -0.003 0.000 1.564 222 L HN 0.066 nan 8.230 nan 0.000 0.436 223 D N -1.603 118.804 120.400 0.013 0.000 2.502 223 D HA 0.096 4.737 4.640 0.002 0.000 0.249 223 D C 0.959 177.268 176.300 0.016 0.000 1.092 223 D CA -0.402 53.606 54.000 0.013 0.000 0.839 223 D CB 1.335 42.144 40.800 0.015 0.000 1.264 223 D HN 0.250 nan 8.370 nan 0.000 0.511 224 E N 2.529 122.734 120.200 0.008 0.000 2.085 224 E HA -0.235 4.117 4.350 0.002 0.000 0.194 224 E C 1.037 177.645 176.600 0.014 0.000 0.994 224 E CA 1.112 57.515 56.400 0.005 0.000 0.801 224 E CB 0.181 29.880 29.700 -0.002 0.000 0.743 224 E HN 0.467 nan 8.360 nan 0.000 0.453 225 N N 0.591 119.301 118.700 0.016 0.000 2.084 225 N HA -0.168 4.573 4.740 0.002 0.000 0.190 225 N C 1.925 177.458 175.510 0.037 0.000 1.030 225 N CA 0.811 53.874 53.050 0.021 0.000 0.849 225 N CB -0.434 38.062 38.487 0.015 0.000 1.012 225 N HN 0.174 nan 8.380 nan 0.000 0.423 226 L N 1.779 123.027 121.223 0.041 0.000 1.970 226 L HA -0.094 4.247 4.340 0.002 0.000 0.212 226 L C 2.158 179.092 176.870 0.108 0.000 1.071 226 L CA 1.406 56.281 54.840 0.058 0.000 0.751 226 L CB -0.901 41.188 42.059 0.051 0.000 0.889 226 L HN 0.100 nan 8.230 nan 0.000 0.432 227 L N -0.832 120.465 121.223 0.123 0.000 2.013 227 L HA -0.278 4.064 4.340 0.002 0.000 0.212 227 L C 2.829 179.852 176.870 0.254 0.000 1.073 227 L CA 1.635 56.602 54.840 0.213 0.000 0.753 227 L CB -0.770 41.333 42.059 0.073 0.000 0.890 227 L HN 0.353 nan 8.230 nan 0.000 0.432 228 R N 0.582 121.152 120.500 0.117 0.000 2.132 228 R HA -0.234 4.107 4.340 0.002 0.000 0.233 228 R C 2.186 178.564 176.300 0.129 0.000 1.125 228 R CA 2.390 58.547 56.100 0.094 0.000 0.914 228 R CB -0.353 29.969 30.300 0.038 0.000 0.845 228 R HN 0.463 nan 8.270 nan 0.000 0.431 229 E N -0.407 119.843 120.200 0.084 0.000 2.204 229 E HA -0.113 4.238 4.350 0.002 0.000 0.195 229 E C 1.938 178.557 176.600 0.031 0.000 0.990 229 E CA 1.204 57.631 56.400 0.046 0.000 0.821 229 E CB 0.001 29.714 29.700 0.023 0.000 0.750 229 E HN 0.263 nan 8.360 nan 0.000 0.477 230 S N -0.238 115.511 115.700 0.081 0.000 2.453 230 S HA -0.011 4.460 4.470 0.002 0.000 0.231 230 S C 1.052 175.575 174.600 -0.128 0.000 1.005 230 S CA 0.699 58.889 58.200 -0.017 0.000 0.949 230 S CB 0.053 63.274 63.200 0.034 0.000 0.774 230 S HN 0.204 nan 8.310 nan 0.000 0.510 231 F N 1.154 121.173 119.950 0.115 0.000 2.724 231 F HA 0.206 4.734 4.527 0.002 0.000 0.306 231 F C 1.984 177.911 175.800 0.212 0.000 1.100 231 F CA -0.308 57.869 58.000 0.296 0.000 1.255 231 F CB 0.022 39.267 39.000 0.409 0.000 1.072 231 F HN 0.196 nan 8.300 nan 0.000 0.589 232 E N -0.026 120.288 120.200 0.189 0.000 2.110 232 E HA -0.125 4.227 4.350 0.002 0.000 0.193 232 E C 2.445 179.093 176.600 0.080 0.000 0.988 232 E CA 1.233 57.724 56.400 0.152 0.000 0.804 232 E CB -0.922 28.824 29.700 0.077 0.000 0.745 232 E HN 0.322 nan 8.360 nan 0.000 0.458 233 G N 0.660 109.381 108.800 -0.133 0.000 2.532 233 G HA2 -0.253 3.708 3.960 0.002 0.000 0.222 233 G HA3 -0.253 3.708 3.960 0.002 0.000 0.222 233 G C 0.968 175.751 174.900 -0.195 0.000 1.102 233 G CA 0.855 45.812 45.100 -0.239 0.000 0.742 233 G HN 0.256 nan 8.290 nan 0.000 0.577 234 F N 0.701 120.737 119.950 0.143 0.000 2.615 234 F HA 0.389 4.917 4.527 0.002 0.000 0.297 234 F C 1.622 177.377 175.800 -0.075 0.000 1.124 234 F CA 0.419 58.399 58.000 -0.034 0.000 1.451 234 F CB 0.060 38.947 39.000 -0.188 0.000 1.103 234 F HN 0.365 nan 8.300 nan 0.000 0.569 235 G N -1.096 107.892 108.800 0.313 0.000 2.361 235 G HA2 0.107 4.069 3.960 0.002 0.000 0.305 235 G HA3 0.107 4.069 3.960 0.002 0.000 0.305 235 G C -1.065 174.066 174.900 0.386 0.000 1.367 235 G CA -1.184 44.091 45.100 0.291 0.000 0.951 235 G HN -0.146 nan 8.290 nan 0.000 0.615 236 S N -0.313 115.552 115.700 0.276 0.000 2.544 236 S HA 0.289 4.760 4.470 0.002 0.000 0.290 236 S C 0.673 175.355 174.600 0.136 0.000 1.276 236 S CA 0.137 58.447 58.200 0.184 0.000 1.075 236 S CB 0.076 63.350 63.200 0.124 0.000 0.849 236 S HN 0.503 nan 8.310 nan 0.000 0.494 237 I N 2.946 123.492 120.570 -0.039 0.000 2.325 237 I HA 0.158 4.329 4.170 0.002 0.000 0.291 237 I C 1.451 177.483 176.117 -0.142 0.000 1.019 237 I CA -0.034 61.100 61.300 -0.277 0.000 1.302 237 I CB 1.094 38.894 38.000 -0.334 0.000 1.401 237 I HN 0.721 nan 8.210 nan 0.000 0.485 238 E N 5.919 126.038 120.200 -0.135 0.000 2.170 238 E HA 0.038 4.389 4.350 0.002 0.000 0.191 238 E C 0.356 176.910 176.600 -0.077 0.000 0.981 238 E CA 0.675 57.035 56.400 -0.067 0.000 0.830 238 E CB 0.530 30.212 29.700 -0.030 0.000 0.775 238 E HN 0.510 nan 8.360 nan 0.000 0.470 239 K N 0.197 120.527 120.400 -0.117 0.000 2.600 239 K HA 0.266 4.588 4.320 0.002 0.000 0.262 239 K C -1.881 174.652 176.600 -0.111 0.000 0.935 239 K CA -0.466 55.769 56.287 -0.087 0.000 0.866 239 K CB 1.001 33.468 32.500 -0.055 0.000 1.354 239 K HN -0.016 nan 8.250 nan 0.000 0.419 240 I N 2.413 122.934 120.570 -0.082 0.000 2.474 240 I HA 0.384 4.555 4.170 0.002 0.000 0.294 240 I C -0.649 175.456 176.117 -0.020 0.000 1.005 240 I CA -0.969 60.288 61.300 -0.073 0.000 1.113 240 I CB 1.921 39.872 38.000 -0.082 0.000 1.289 240 I HN 0.491 nan 8.210 nan 0.000 0.436 241 N N 7.118 125.832 118.700 0.023 0.000 2.480 241 N HA 0.491 5.232 4.740 0.002 0.000 0.289 241 N C -1.564 174.009 175.510 0.105 0.000 1.073 241 N CA -0.378 52.715 53.050 0.071 0.000 0.885 241 N CB 1.352 39.898 38.487 0.099 0.000 1.421 241 N HN 0.538 nan 8.380 nan 0.000 0.503 242 I N 4.050 124.657 120.570 0.063 0.000 2.464 242 I HA 0.334 4.505 4.170 0.002 0.000 0.277 242 I C -1.965 174.187 176.117 0.059 0.000 1.040 242 I CA -1.903 59.424 61.300 0.044 0.000 1.153 242 I CB 1.464 39.470 38.000 0.011 0.000 1.274 242 I HN 0.325 nan 8.210 nan 0.000 0.469 243 P HA -0.005 nan 4.420 nan 0.000 0.263 243 P C 0.031 177.361 177.300 0.050 0.000 1.175 243 P CA -0.032 63.122 63.100 0.089 0.000 0.761 243 P CB 0.533 32.311 31.700 0.130 0.000 0.794 244 A N 3.492 126.336 122.820 0.040 0.000 2.531 244 A HA 0.407 4.728 4.320 0.002 0.000 0.236 244 A C 1.233 178.832 177.584 0.025 0.000 1.062 244 A CA 0.388 52.441 52.037 0.026 0.000 0.760 244 A CB -0.960 18.053 19.000 0.021 0.000 0.995 244 A HN 0.922 nan 8.150 nan 0.000 0.501 245 G N 1.844 110.654 108.800 0.018 0.000 2.247 245 G HA2 -0.218 3.743 3.960 0.002 0.000 0.260 245 G HA3 -0.218 3.743 3.960 0.002 0.000 0.260 245 G C 0.215 175.126 174.900 0.019 0.000 0.852 245 G CA 0.665 45.774 45.100 0.015 0.000 1.281 245 G HN 0.908 nan 8.290 nan 0.000 0.378 246 Q N 0.005 119.814 119.800 0.017 0.000 2.204 246 Q HA 0.077 4.418 4.340 0.002 0.000 0.209 246 Q C 1.257 177.263 176.000 0.009 0.000 0.861 246 Q CA -0.287 55.529 55.803 0.021 0.000 0.971 246 Q CB 0.478 29.229 28.738 0.022 0.000 1.095 246 Q HN 0.516 nan 8.270 nan 0.000 0.486 252 N N 1.753 120.509 118.700 0.093 0.000 2.735 252 N HA -0.251 4.490 4.740 0.002 0.000 0.248 252 N C -0.046 175.515 175.510 0.084 0.000 1.083 252 N CA 0.912 54.001 53.050 0.066 0.000 0.703 252 N CB -1.000 37.517 38.487 0.049 0.000 1.005 252 N HN 0.412 nan 8.380 nan 0.000 0.550 253 N N 0.453 119.223 118.700 0.116 0.000 2.467 253 N HA 0.170 4.911 4.740 0.002 0.000 0.278 253 N C -0.616 174.926 175.510 0.054 0.000 1.306 253 N CA -0.225 52.876 53.050 0.086 0.000 0.905 253 N CB 0.211 38.765 38.487 0.111 0.000 1.236 253 N HN 0.221 nan 8.380 nan 0.000 0.509 254 C N 0.358 119.676 119.300 0.031 0.000 2.534 254 C HA 0.658 5.119 4.460 0.002 0.000 0.385 254 C C 1.003 175.968 174.990 -0.042 0.000 1.264 254 C CA -0.961 58.057 59.018 0.001 0.000 2.342 254 C CB -0.779 26.961 27.740 -0.000 0.000 2.564 254 C HN 0.682 nan 8.230 nan 0.000 0.603 255 C N 1.125 120.374 119.300 -0.084 0.000 3.213 255 C HA 1.035 5.497 4.460 0.002 0.000 0.319 255 C C -0.454 174.394 174.990 -0.237 0.000 1.386 255 C CA -0.407 58.500 59.018 -0.186 0.000 1.494 255 C CB 0.847 28.425 27.740 -0.269 0.000 1.905 255 C HN 1.312 nan 8.230 nan 0.000 0.456 256 A N 0.270 122.863 122.820 -0.379 0.000 2.604 256 A HA 0.887 5.208 4.320 0.002 0.000 0.295 256 A C -1.420 175.847 177.584 -0.529 0.000 1.067 256 A CA -0.410 51.433 52.037 -0.324 0.000 0.683 256 A CB 0.751 19.655 19.000 -0.160 0.000 1.281 256 A HN 0.873 nan 8.150 nan 0.000 0.407 260 F N 1.506 121.460 119.950 0.007 0.000 2.368 260 F HA 0.462 4.990 4.527 0.002 0.000 0.315 260 F C 1.717 177.526 175.800 0.015 0.000 1.145 260 F CA -0.179 57.831 58.000 0.017 0.000 1.095 260 F CB 0.981 39.991 39.000 0.016 0.000 1.286 260 F HN 0.597 nan 8.300 nan 0.000 0.530 261 E N -0.161 120.170 120.200 0.217 0.000 2.112 261 E HA -0.090 4.261 4.350 0.002 0.000 0.190 261 E C -0.297 176.372 176.600 0.114 0.000 0.979 261 E CA 0.749 57.224 56.400 0.124 0.000 0.814 261 E CB 0.003 29.762 29.700 0.097 0.000 0.762 261 E HN 0.555 nan 8.360 nan 0.000 0.460 262 N N -0.988 117.790 118.700 0.131 0.000 2.321 262 N HA 0.134 4.875 4.740 0.002 0.000 0.290 262 N C -0.108 175.436 175.510 0.058 0.000 1.212 262 N CA -0.671 52.428 53.050 0.082 0.000 0.767 262 N CB 1.074 39.600 38.487 0.064 0.000 1.494 262 N HN -0.296 nan 8.380 nan 0.000 0.479 263 K N -0.358 120.072 120.400 0.049 0.000 2.057 263 K HA -0.107 4.214 4.320 0.002 0.000 0.207 263 K C 0.180 176.766 176.600 -0.022 0.000 1.049 263 K CA 1.508 57.813 56.287 0.030 0.000 0.931 263 K CB -0.133 32.401 32.500 0.056 0.000 0.714 263 K HN 0.525 nan 8.250 nan 0.000 0.440 264 D N 0.476 120.875 120.400 -0.001 0.000 2.149 264 D HA -0.116 4.525 4.640 0.002 0.000 0.198 264 D C 1.873 177.900 176.300 -0.454 0.000 0.990 264 D CA 1.132 55.075 54.000 -0.095 0.000 0.839 264 D CB -0.140 40.664 40.800 0.006 0.000 0.948 264 D HN 0.024 nan 8.370 nan 0.000 0.460 265 S N 0.245 115.703 115.700 -0.402 0.000 2.368 265 S HA -0.087 4.384 4.470 0.002 0.000 0.224 265 S C 2.111 176.113 174.600 -0.996 0.000 1.029 265 S CA 0.953 58.776 58.200 -0.629 0.000 0.988 265 S CB -0.219 62.781 63.200 -0.333 0.000 0.838 265 S HN 0.375 nan 8.310 nan 0.000 0.462 266 A N 2.099 124.484 122.820 -0.725 0.000 1.883 266 A HA -0.153 4.168 4.320 0.002 0.000 0.217 266 A C 2.108 179.446 177.584 -0.411 0.000 1.186 266 A CA 1.361 53.054 52.037 -0.573 0.000 0.624 266 A CB -0.554 18.365 19.000 -0.135 0.000 0.822 266 A HN 0.320 nan 8.150 nan 0.000 0.444 267 E N -0.138 119.902 120.200 -0.267 0.000 2.070 267 E HA -0.211 4.140 4.350 0.002 0.000 0.197 267 E C 2.218 178.663 176.600 -0.258 0.000 1.004 267 E CA 1.268 57.596 56.400 -0.121 0.000 0.805 267 E CB -0.390 29.398 29.700 0.147 0.000 0.744 267 E HN 0.594 nan 8.360 nan 0.000 0.451 268 R N 0.147 120.293 120.500 -0.590 0.000 2.091 268 R HA -0.089 4.252 4.340 0.002 0.000 0.238 268 R C 2.300 178.027 176.300 -0.956 0.000 1.136 268 R CA 1.195 56.833 56.100 -0.770 0.000 0.959 268 R CB -0.311 29.427 30.300 -0.937 0.000 0.856 268 R HN 0.117 nan 8.270 nan 0.000 0.437 269 A N 1.029 123.207 122.820 -1.070 0.000 2.070 269 A HA -0.110 4.211 4.320 0.002 0.000 0.220 269 A C 2.021 179.241 177.584 -0.607 0.000 1.159 269 A CA 0.994 52.318 52.037 -1.188 0.000 0.656 269 A CB -0.479 18.223 19.000 -0.496 0.000 0.800 269 A HN 0.226 nan 8.150 nan 0.000 0.453 270 L N -0.361 120.634 121.223 -0.380 0.000 2.450 270 L HA -0.167 4.174 4.340 0.002 0.000 0.224 270 L C 1.374 178.150 176.870 -0.157 0.000 1.149 270 L CA 0.293 55.029 54.840 -0.173 0.000 0.816 270 L CB -0.705 41.296 42.059 -0.097 0.000 0.932 270 L HN 0.570 nan 8.230 nan 0.000 0.449 274 R N -0.142 120.368 120.500 0.017 0.000 3.651 274 R HA -0.134 4.208 4.340 0.002 0.000 0.292 274 R C -0.896 175.411 176.300 0.010 0.000 1.161 274 R CA 1.220 57.327 56.100 0.011 0.000 0.787 274 R CB -2.452 27.851 30.300 0.005 0.000 1.249 274 R HN 0.704 nan 8.270 nan 0.000 0.476 275 S N -0.461 115.249 115.700 0.015 0.000 2.578 275 S HA 0.605 5.076 4.470 0.002 0.000 0.301 275 S C -0.088 174.519 174.600 0.012 0.000 1.091 275 S CA -1.152 57.054 58.200 0.010 0.000 1.032 275 S CB 2.425 65.628 63.200 0.005 0.000 1.064 275 S HN 0.193 nan 8.310 nan 0.000 0.508 276 L N 2.496 123.723 121.223 0.005 0.000 2.361 276 L HA 0.574 4.915 4.340 0.002 0.000 0.278 276 L C -0.909 175.965 176.870 0.007 0.000 1.113 276 L CA -0.246 54.598 54.840 0.006 0.000 0.849 276 L CB 0.483 42.542 42.059 0.001 0.000 1.155 276 L HN 0.764 nan 8.230 nan 0.000 0.452 277 L N 6.764 127.998 121.223 0.018 0.000 2.343 277 L HA 0.768 5.109 4.340 0.002 0.000 0.278 277 L C 0.648 177.531 176.870 0.022 0.000 0.996 277 L CA 0.815 55.668 54.840 0.023 0.000 0.831 277 L CB 0.994 43.083 42.059 0.050 0.000 1.232 277 L HN 0.861 nan 8.230 nan 0.000 0.413 278 G N 4.689 113.498 108.800 0.015 0.000 2.646 278 G HA2 -0.442 3.519 3.960 0.002 0.000 0.324 278 G HA3 -0.442 3.519 3.960 0.002 0.000 0.324 278 G C 0.444 175.349 174.900 0.009 0.000 1.195 278 G CA 0.752 45.859 45.100 0.011 0.000 0.976 278 G HN 1.206 nan 8.290 nan 0.000 0.546 279 N N 1.066 119.772 118.700 0.010 0.000 2.282 279 N HA 0.258 4.999 4.740 0.002 0.000 0.240 279 N C 0.454 175.970 175.510 0.011 0.000 1.182 279 N CA 0.074 53.129 53.050 0.008 0.000 0.874 279 N CB 0.392 38.883 38.487 0.006 0.000 1.126 279 N HN 0.759 nan 8.380 nan 0.000 0.516 280 R N -0.034 120.475 120.500 0.015 0.000 2.744 280 R HA 0.277 4.618 4.340 0.002 0.000 0.279 280 R C -0.953 175.359 176.300 0.020 0.000 0.977 280 R CA -0.707 55.404 56.100 0.018 0.000 0.906 280 R CB 2.165 32.478 30.300 0.022 0.000 1.197 280 R HN 0.238 nan 8.270 nan 0.000 0.463 281 E N 3.845 124.056 120.200 0.019 0.000 2.223 281 E HA 0.163 4.514 4.350 0.002 0.000 0.282 281 E C -0.190 176.426 176.600 0.027 0.000 1.046 281 E CA -0.395 56.016 56.400 0.019 0.000 0.857 281 E CB 0.573 30.282 29.700 0.014 0.000 1.055 281 E HN 0.440 nan 8.360 nan 0.000 0.409 282 I N 1.143 121.735 120.570 0.037 0.000 2.797 282 I HA 0.454 4.625 4.170 0.002 0.000 0.310 282 I C -0.066 176.077 176.117 0.042 0.000 0.990 282 I CA -0.839 60.490 61.300 0.049 0.000 1.228 282 I CB 1.793 39.844 38.000 0.085 0.000 1.406 282 I HN 0.328 nan 8.210 nan 0.000 0.534 283 S N 3.499 119.221 115.700 0.036 0.000 2.472 283 S HA 0.762 5.233 4.470 0.002 0.000 0.303 283 S C -0.853 173.767 174.600 0.033 0.000 1.099 283 S CA -0.462 57.753 58.200 0.026 0.000 1.077 283 S CB 1.398 64.603 63.200 0.008 0.000 1.031 283 S HN 0.574 nan 8.310 nan 0.000 0.487 284 V N 3.802 123.738 119.914 0.038 0.000 2.760 284 V HA 0.846 4.967 4.120 0.002 0.000 0.309 284 V C -0.378 175.728 176.094 0.020 0.000 1.077 284 V CA -0.568 61.759 62.300 0.044 0.000 0.910 284 V CB 1.653 33.542 31.823 0.110 0.000 1.008 284 V HN 1.145 nan 8.190 nan 0.000 0.424 285 S N 3.404 119.112 115.700 0.015 0.000 2.643 285 S HA 0.726 5.197 4.470 0.002 0.000 0.270 285 S C -1.114 173.505 174.600 0.031 0.000 1.166 285 S CA -1.016 57.194 58.200 0.017 0.000 0.815 285 S CB 1.347 64.557 63.200 0.017 0.000 1.139 285 S HN 0.506 nan 8.310 nan 0.000 0.472 286 L N 1.750 122.992 121.223 0.032 0.000 2.410 286 L HA 0.523 4.864 4.340 0.002 0.000 0.273 286 L C 0.989 177.901 176.870 0.070 0.000 1.152 286 L CA -0.454 54.414 54.840 0.047 0.000 0.855 286 L CB 0.542 42.621 42.059 0.033 0.000 1.129 286 L HN 0.985 nan 8.230 nan 0.000 0.463 287 A N 3.056 125.939 122.820 0.104 0.000 2.425 287 A HA 0.144 4.466 4.320 0.002 0.000 0.242 287 A C -0.165 177.464 177.584 0.074 0.000 1.077 287 A CA -0.619 51.502 52.037 0.138 0.000 0.781 287 A CB 0.063 19.174 19.000 0.186 0.000 1.020 287 A HN 0.704 nan 8.150 nan 0.000 0.494 288 D N 1.187 121.627 120.400 0.068 0.000 2.423 288 D HA 0.212 4.854 4.640 0.002 0.000 0.238 288 D C 0.424 176.727 176.300 0.006 0.000 1.142 288 D CA 0.480 54.499 54.000 0.032 0.000 0.884 288 D CB 0.600 41.418 40.800 0.029 0.000 1.199 288 D HN 0.552 nan 8.370 nan 0.000 0.438 289 K N 1.014 121.414 120.400 0.001 0.000 2.218 289 K HA 0.212 4.533 4.320 0.002 0.000 0.276 289 K C -0.108 176.478 176.600 -0.023 0.000 1.022 289 K CA -0.865 55.416 56.287 -0.011 0.000 0.946 289 K CB 0.875 33.373 32.500 -0.003 0.000 1.000 289 K HN -0.015 nan 8.250 nan 0.000 0.468 290 K N 3.285 123.664 120.400 -0.036 0.000 2.436 290 K HA 0.103 4.424 4.320 0.002 0.000 0.282 290 K C -1.793 174.790 176.600 -0.028 0.000 1.044 290 K CA -0.920 55.341 56.287 -0.043 0.000 1.028 290 K CB -0.512 31.958 32.500 -0.051 0.000 0.919 290 K HN 0.602 nan 8.250 nan 0.000 0.474 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 291 P CB 0.000 31.691 31.700 -0.015 0.000 0.726